Metabolite identification was performed based on the online METLIN database integrated in Progenesis QI and a self-built database from Biomarker Technologies. Theoretical fragment identification was also conducted, with mass deviations all within 100 ppm.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - alternating - reverse-phase"],"chromatography_protocol":["The UHPLC-MS/MS system used for metabolomics analysis consisted of a Waters Acquity I-Class PLUS ultra-performance liquid chromatography system coupled with a Waters Xevo G2-XS QTof high-resolution mass spectrometer. Chromatographic separation was performed on an Acquity UPLC HSS T3 column (1.8 μm, 2.1 × 100 mm) purchased from Waters.
Positive ion mode:Mobile phase A: 0.1% formic acid in water;Mobile phase B: 0.1% formic acid in acetonitrile.
Negative ion mode:Mobile phase A: 0.1% formic acid in water;Mobile phase B: 0.1% formic acid in acetonitrile.
The injection volume was 1 μL.
"],"publication":["Chilling-induced restructuring of seed-borne endophytes enhances early cold tolerance and microbiome assembly in common vetch."],"submitter_affiliation":["Lanzhou University"],"submitter_name":["Rongchun Zheng"],"organism_part":["root"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["1.Pipette 100 μL of sample, add 500 μL of extraction solution (methanol:acetonitrile = 1:1, v/v; internal standard concentration = 2 mg/L) containing an internal standard at a ratio of 1000:2, and vortex-mix for 30 s.
2.Sonicate for 10 min in an ice-water bath.
3.Allow the sample to stand at −20 °C for 1 h.
4.Centrifuge the sample at 12000 rpm and 4 °C for 15 min.
5.Carefully transfer 500 μL of the supernatant to an Eppendorf tube.
6.Dry the extract in a vacuum concentrator.
7.Reconstitute the dried metabolites with 160 μL of extraction solution (acetonitrile:water = 1:1, v/v).
8.Vortex for 30 s and sonicate in an ice-water bath for 10 min.
9.Centrifuge the sample at 12000 rpm and 4 °C for 15 min.
10.Carefully transfer 120 μL of the supernatant to a 2 mL autosampler vial. A quality control (QC) sample is prepared by mixing 10 μL aliquots from each individual sample for instrumental analysis.
"],"organism":["Vicia sativa"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS14339"],"author":["Duan Tingyu. Lanzhou University. duanty@lzu.edu.cn.","Rongchun Zheng. zhengrch2023@lzu.edu.cn."],"data_transformation_protocol":["Raw data acquired using MassLynx V4.2 were processed using Progenesis QI software for peak picking, peak alignment, and other data processing procedures.
"],"study_factor":["Treatment"],"submitter_email":["zhengrch2023@lzu.edu.cn"],"sample_collection_protocol":["Roots were gently cleaned of soil as described above and immersed in 30 mL of deionized water in sterile 50 mL centrifuge tubes. The roots remained attached to the plants to ensure the integrity of the root system and to mimic the natural exudate conditions. The tubes were then incubated for 8 h under controlled environmental conditions used for growth (4 °C, 16 h light/8 h dark, and 65% relative humidity). Exudate solutions were then collected, freeze-dried, weighed (≥20 mg), and stored in 1.5-mL tubes at −80 °C prior to analysis.
"],"omics_type":["Metabolomics"],"study_design":["Multi-omics study","Vicia sativa","Metabolomics","Waters Xevo G2-XS QTof","untargeted analysis","root","ACQUITY UPLC I-Class","microbiome","untargeted metabolite profiling","experimental sample"],"curator_keywords":["Multi-omics study","Vicia sativa","Metabolomics","Waters Xevo G2-XS QTof","untargeted analysis","root","ACQUITY UPLC I-Class","microbiome","untargeted metabolite profiling","experimental sample"],"mass_spectrometry_protocol":["The Waters Xevo G2-XS QTof high-resolution mass spectrometer was operated in MSe mode under the control of MassLynx V4.2 software (Waters) for the acquisition of both primary and secondary mass spectral data. In each data acquisition cycle, dual-channel data collection was performed simultaneously at low collision energy and high collision energy. The low collision energy was set at 2 V, the high collision energy range was 10–40 V, and the scanning frequency was 0.2 seconds per mass spectrum. Parameters of the ESI ion source were as follows: capillary voltage: 2000 V (positive ion mode) or −1500 V (negative ion mode); cone voltage: 30 V; ion source temperature: 150 °C; desolvation temperature: 500 °C; purge gas flow rate: 50 L/h; desolvation gas flow rate: 800 L/h.
"],"metabolite_name":["pos_634","pos_636","pos_637","pos_630","pos_631","pos_632","neg_928","N-Fructosyl isoleucine","pos_633","neg_929","Ectoine","pos_638","pos_639","neg_923","neg_921","(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate","Nitrous oxide","(3beta,15alpha,25R)-15-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-3-hydroxycholest-5-en-27-yl acetate","pos_623","6alpha-hydroxyneopulchellin","pos_624","pos_625","pos_626","Scopoletin","pos_620","(-)-trans-Isopiperitenol","pos_621","neg_939","pos_622","neg_938","neg_935","pos_627","pos_628","neg_934","pos_629","neg_931","neg_932","N-((R)-Pantothenoyl)-L-cysteine","Ile Phe","(3S)-Z-Octa-1,5-dien-3-ol","pos_650","pos_651","14-Clerodene-2,3,4,13-tetrol; (ent-2β,3β,4α,13ξ)-form","pos_659","pos_652","pos_653","pos_654","neg_948","quercetin 3-O-((beta-D-glucopyranosyl-(1->3)-(4-O-(E-p-coumaroyl))-alpha-L-rhamnopyranosyl-(1->6)-beta-D-galactopyranoside))-7-O-alpha-L-rhamnopyranoside","neg_949","Isocaffeine","neg_944","neg_945","neg_943","neg_940","neg_941","pos_645","Pentacosanoic acid, 25-hydroxy-","pos_647","pos_641","pos_642","pos_643","pos_644","neg_957","neg_955","neg_953","neg_951","EH21A3","EH21A1","PC(18:1(9E)/0:0)[U]","L-Gulonic γ-lactone","neg_968","neg_966","neg_964","neg_965","neg_962","neg_963","neg_961","Xysmalorin","4-hydroxy-10-methyl-oxecane-2,6-dione","6-Hydroxytryprostatin B","Cob(II)yrinate a,c diamide","neg_978","neg_974","neg_970","4-Formylsalicylic acid","pos_612","pos_613","pos_614","(1R,2R,4R,8R)-p-Menthane-2,8,9-triol","pos_615","6beta-6-Hydroxy-11,12,13-trinor-1(10),7-nardosinadien-9-one","pos_611","pos_616","neg_988","15-Hydroxypentadecanoic acid","pos_617","neg_989","pos_618","neg_986","neg_987","neg_984","neg_982","neg_983","neg_980","pos_601","pos_602","pos_603","pos_604","pos_600","pos_609","Phenanthrene-4-carboxylate","pos_605","pos_606","neg_997","Benzene","pos_608","neg_998","neg_995","neg_994","neg_991","neg_992","neg_990","Oxacyclododec-3-ene-2,7-dione, 5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylenepentyl]-, (3E,5R,8R,10S,12R)-","Octadecanoic acid, 9-hydroxy-10-oxo-, methyl ester","(1beta,3beta,23S,24S)-1-{[2-O-(3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-3,23-dihydroxyspirosta-5,25(27)-dien-24-yl 6-deoxy-beta-D-galactopyranoside","(+/-)-2-hydroxy-1'-methyl-trans-zeatin","Tetracenomycin F1","Engeletin","Lansic Acid 3-Ethyl Ester","28-methoxytormentic acid","1-Methylcyclopentene","Sorangiocin C4","ethyl 2-methyl-3,3-diphenylprop-2-enoate","cordysinin A","(-)-simplactone A","2-Furanmethanol, α-(2,2-dimethylpropyl)-5-methyl-","pos_671","pos_672","(+)-7-Isojasmonic acid","b-D-Glucopyranosiduronic acid, (3b,4a)-28-[(6-deoxy-a-L-mannopyranosyl-(1(R)4)-O-b-D-glucopyranosyl-(1(R)6)-b-D-glucopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-3-yl(9CI)","pos_678","pos_679","pos_674","pos_675","(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl furan-2-carboxylate","pos_676","Octadecanoic acid","pos_677","p-Coumaroylputrescine","NCGC00381203-01_C31H46N4O7_2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, 3-(7,8-dihydroxy-6-oxooctyl)octahydro-9-(1-methylpropyl)-6-(phenylmethyl)-","Iridotrial","pos_660","pos_661","pos_662","S-ethyl naphthalene-1-carbothioate","6-Hydroxynicotinic acid","pos_667","pos_668","MYRISTOYL HYDROLYZED COLLAGEN","pos_663","2,10-Dioxatricyclo[12.2.2.13,7]nonadeca-3,5,7(19),14,16,17-hexaene-11,12-dione, 4-hydroxy-","pos_665","pos_666","1,3-Octadiene","pos_692","pos_693","pos_691","Tetracenomycin A2","pos_696","neg_908","pos_697","pos_698","pos_699","neg_907","neg_904","neg_905","neg_902","Asperaculane B","neg_903","neg_901","1-Hexadecanamine,N-hydroxy-N-nitroso-","(1S,12R)-dolabella-4(16),7,10-trien-13S-ol-3-one","L-Oleandrosyl-oleandolide","pos_681","N-Hydroxy-L-phenylalanine","pos_682","pos_683","pos_680","6-C-beta-D-Glucopyranosyl-8-C-beta-D-apiofuranosylapigenin","pos_685","neg_919","neg_917","pos_688","12b-O-[deca-2Z,4E-dienoyl]-13a-isobutyl-5-ene-7-oxo-4b-phorbol","neg_913","neg_914","neg_911","neg_912","neg_910","pos_6292","pos_6293","pos_6294","incednam","b-D-Glucopyranoside,1,6,7,7a-tetrahydro-7-hydroxy-7-methylcyclopenta[c]pyran-1-yl, (1S,7S,7aS)-(9CI)","pos_6296","pos_6297","pos_6299","L-Threonine","(2S)-2-(1H-Tetrazol-1-yl)propanoic acid","(2R,4S)-2,4-Diaminopentanoate","pos_6289","tyrianthin 9","pos_6281","pos_6282","pos_6285","(3R)-3-Hydroxy-16-methoxy-1,2-didehydro-2,3-dihydrotabersonine","pos_6286","pos_6287","pos_6288","Deoxyloganin","pos_6290","(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)methanol","[(E)-5-[[(1R,4aβ)-Decahydro-5β-[(β-D-glucopyranosyloxy)methyl]-5,8aα-dimethyl-2-methylenenaphthalen]-1α-yl]-3-methyl-2-pentenyl]β-D-glucopyranoside","pos_6291","pos_6278","pos_6279","plagioneurin A","plagioneurin C","pos_6270","pos_6271","pos_6273","pos_6274","pos_6275","(1alpha,5E)-4(15),5,10(14)-Germacratrien-1-ol","pos_6276","pos_6277","(8s,9s,10s,13s,14s)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17- Dodecahydro-3h-cyclopenta[a]phenanthren-1-ol","Cermizine A","pos_6280","1,2,5-Naphthalenetriol, 6-amino-5,6,7,8-tetrahydro-","NCGC00381372-01!6,8-dihydroxy-7-methoxy-3-methylisochromen-1-one","pos_6267","C75","pos_7598","pos_6269","4A-alpha-L-rednosyl-3-alpha-L-rhodinosyl-4C->1D-alpha-L-aculosylaquayamycin","(E)- 6-(1-Propenyl)-2H-pyran-2-one","pos_6260","pos_6261","pos_7593","pos_6262","pos_7592","pos_6263","pos_6265","pos_6266","4-Imidazolone-5-acetate","pos_6256","pos_7588","pos_6258","16-desacetyl-19-oxocinobufotalin","pos_6259","pos_7589","pos_7580","pos_7582","pos_6251","Guanidine, N-[3-[(3S,8aR)-octahydro-1,4-dioxopyrrolo[1,2-a]pyrazin-3-yl]propyl]-","pos_6252","pos_7584","pos_6253","pos_7583","pos_6254","pos_7586","pos_6255","pos_7585","2,4,6-trifluoro-3-iodobenzoic Acid","3-Hydroxy-5-oxohexanoate","pos_6245","pos_7577","pos_6246","pos_7576","pos_6247","pos_7579","pos_6248","pos_7578","pos_6249","pos_7571","pos_6240","pos_7570","pos_6241","pos_7573","pos_6242","pos_7572","pos_6243","pos_7575","pos_6244","Gentamicin C1a","9(S)-HODE","termitomycamide D","(3beta,8xi,9xi,17xi)-3-[(6-deoxy-beta-L-glycero-hexopyranosyl)oxy]-14-hydroxycarda-5,20(22)-dienolide","pos_6234","pos_7566","pos_6235","pos_7565","pos_6236","pos_7568","pos_7567","pos_6238","pos_7569","3-Acetylthiophene","pos_7560","pos_6230","pos_7562","p-Coumaroylagmatine","pos_7561","pos_6232","pos_7564","pos_6233","pos_7563","Phenylenediamine","2-Phenyl-1-(2-thienyl)ethanone","pos_6223","pos_7555","2H-1,3-Oxazin-2-one, tetrahydro-4-methyl-","pos_6224","pos_7554","pos_6225","pos_7557","pos_7556","pos_6227","pos_7559","pos_6228","pos_7558","pos_6229","Hiragonic acid","4-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolizin-3-one","22-Oxodocosanoate","dehydropentstemoside","Lupinate","Vanitiolide","pos_7551","pos_7550","pos_7553","4-Cyclopentene-1,3-diol,4-(1,3-butadiynyl)-, (1R,3S)- (9CI)","pos_6222","Carbocyclic Thromboxane A2","Pregn-5-en-20-one, 11-(acetyloxy)-12-(benzoyloxy)-3-[(O-β-D-glucopyranosyl-(1â?)-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1â?)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1â?)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,14-dihydroxy-, (3β,11α,12β,14β,17α)- (9CI)","pos_6212","pos_7544","pos_6213","pos_7543","pos_6214","4-methylumbelliferyl glucuronide","pos_7546","pos_6215","pos_6216","pos_7548","pos_6217","pos_7547","pos_6219","pos_7549","pos_7540","pos_6210","pos_7542","pos_6211","pos_7541","2-Piperidinone, 1-(2-hydroxyethyl)-3-methyl-","2,6-Dimethyl-nonansaeure","FR 900098","5,7-dimethoxy-1h-indole-3-carboxylic Acid","pos_6201","pos_7533","pos_7532","pos_6203","pos_7535","pos_6204","pos_7534","pos_6205","pos_6206","pos_7536","pos_6207","(+/-)-3-(Methylthio)heptanal","pos_7539","pos_6208","pos_7538","spinosyn alphad","pos_7531","pos_7530","Jadomycin B","PG(18:0/18:1(9Z))","pos_7521","pos_7524","Ethanolamine phosphate","pos_7526","pos_7525","pos_7528","pos_7527","(3S,10R,13S)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione","pos_7520","pos_7529","pos_7511","Gibberellin A14 aldehyde","pos_7513","pos_7512","pos_7515","pos_7514","pos_7517","pos_7516","2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate","6H-Purin-6-one,9-(6-deoxy-b-D-allofuranosyl)-1,9-dihydro-","pos_7519","pos_7518","Glycinamide,N8-[(3S)-3-phenyl-b-alanyl-(3S)-2-hydroxy-b-alanyl-3-amino-L-alanyl]-(3R,4S,8R)-4,8-diamino-8-carboxy-3-hydroxyoctanoyl-N-[3-[[4-[(aminoiminomethyl)amino]butyl]amino]propyl]-(9CI)","pos_7500","pos_7502","pos_7501","pos_7504","pos_7506","Card-20(22)-enolide,14-hydroxy-2,3-[[(2S,3S,4R,6R)-tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-,(2a,3b,5a)- (9CI)","C20914","C20916","pos_7508","(S)-Chiral alcohol","Asymmetric dimethylarginine","pos_7507","pos_7509","4H-Pyran-4-one,2,3-dihydro-6-[(1R,2R)-2-hydroxy-1-methylbutyl]-3,5-dimethyl-2-[(1S)-1-methylpropyl]-, (2R,3R)-","(+)-decurusidinol","(1R,2R,3S,6S,9R)-2-[2-[(3S,6S,7S,9aS)-3-hydroxy-2,2,6,7-tetramethyl-3,4,7,8,9,9a-hexahydro-1-benzoxepin-6-yl]ethyl]-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.01,6]dodecan-9-ol","9(10H)-Acridinone, 3-azido-","Crustinic acid","7-Nonenoic acid, 4,8-dimethyl-","2-Cyclotetradecen-1-one","pos_7700","(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde","pos_7702","pos_7701","pos_7703","3,4-Piperidinediol, 2-methyl-, (2R,3R,4R)-","(3E)-3-[(1R,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate","pos_756","pos_758","neg_809","neg_807","Australifunginol","neg_808","neg_805","neg_803","ferulic acid","neg_804","Salicin 6-phosphate","(1R,4R)-Dihydrocarvone","neg_800","pos_7706","pos_7705","pos_7708","Methyl 5-actoxy-6-gingerdiol","28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide]","pos_744","pos_745","2H-Pyran-2-one,6-ethyl-3-(2-methylpropyl)-","pos_740","pos_741","neg_818","neg_819","neg_817","neg_814","neg_815","neg_812","pos_749","neg_813","neg_810","neg_811","(E)-(2-(3,7-dimethylocta-2,6-dienyloxy)-4,6-dihydroxyphenyl)(phenyl)methanone","pos_770","pos_771","pos_779","pos_775","neg_829","neg_827","neg_825","neg_826","neg_823","neg_824","N-[(3S,6R,9R,12R,15R,18R,19S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-Nalpha-(2-methylbutanoyl)-D-phenylalaninamide","neg_821","neg_822","neg_820","pos_760","pos_761","pos_766","pos_767","pos_769","pos_762","pos_763","pos_764","pos_765","neg_838","neg_839","neg_836","neg_837","neg_834","neg_835","neg_832","neg_833","Trypanothione disulfide","neg_830","neg_831","8beta-(2,5-dihydro-5-hydroxy-3-furylcarbonyloxy)-desoxodehydroleucodin","PE(16:0/0:0)","Guanosine","pos_712","pos_713","pos_714","pos_710","6-Angeloyl-(4alpha,6alpha)-4,6-Dihydroxy-15-clerodanoic acid","pos_719","neg_849","neg_847","neg_848","pos_715","neg_845","pos_716","neg_846","pos_717","pos_718","neg_844","neg_842","Threoninyl-Lysine","6-Hydroxyhexan-6-olide","pos_701","pos_703","pos_709","neg_858","neg_859","pos_704","pos_705","neg_857","pos_706","neg_854","neg_855","neg_852","neg_853","neg_850","pos_734","pos_730","12-Methyltetradecanoic acid","pos_731","pos_732","neg_869","pos_737","neg_868","neg_865","neg_866","neg_864","neg_861","neg_862","neg_860","2,6,10,17-Tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione, 9-[(1R)-1-hydroxyethyl]-3-[(1S,4S)-4-(3-hydroxyphenyl)-4-methoxy-1-methylbutyl]-4,14,16,16-tetramethyl-, (1S,3R,4S,5S,9R)-","pos_722","pos_723","PELLETIERINE","pos_724","pos_720","pos_721","Nikkomycin J","pos_726","neg_878","pos_727","neg_879","pos_728","neg_876","pos_729","neg_877","neg_874","neg_875","neg_871","(2a,3b,6b)-2,3,6-trihydroxyolean-12-en-28-oic acid 28-[O-alpha-L-rhamnopyranosyl-(1!4)-O-b-d-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl] ester","GlcCer(d18_1_9Z-18_1)","(3E,5E)-octa-3,5-diene-1,7-diyne","D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate","CMP","Bilirubin beta-diglucuronide","2-methyl-2,5,6-bornantriol","6,8-Diethyl-4-methyl-3E,5E,7E,9E-dodecatetraene","(3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside","2(R)-HPOT","6-epiophiobolin I","Isopenicillin N","Prunasin","Fludarabine phosphate","pos_791","pos_792","pos_790","N-acetyl-S-[(1-hydroxy-3,6-dimethoxy-7-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)methyl]-L-cysteine","pos_795","pos_796","pos_797","pos_798","(+)-Mellein","Chalcostrobamine","Scopolamine butylbromide","2-Amino-1-Phenylethanol","pos_780","pos_781","pos_782","pos_783","pos_788","pos_784","172926-08-8","Taxiresinol","(+)-deacetylboronolide","pos_5094","pos_5095","pos_5096","pos_5097","pos_5098","pos_5099","pos_5082","pos_5083","pos_5084","9-Octadecenoic acid(9Z)-,2,6,10,14,18,22,26,30,31-nonahydroxy-4,8,12,16,20,24,28-heptaoxahentriacont-1-ylester","pos_5085","pos_5086","pos_5087","pos_5088","D-Ribose 5-phosphate","pos_5090","2-Deoxy-scyllo-inosamine","pos_5071","pos_5072","pos_5073","pos_5074","pos_5075","pos_5076","2E,4Z-Octadienal","pos_5077","16beta-acetoxy-1alpha,4alpha-epoxy-(5beta)-3-aza-4a-homo-androstane","pos_5078","1-(2-methoxyhexadec-4-enyl-1-oxy)-2,3-propanediol","C20823","pos_5080","pos_5081","rubiyunnanin G","pos_6399","pos_5069","pos_5060","pos_6391","Coproporphyrinogen III","pos_6392","pos_5062","pos_6393","5-Oxoavermectin ''1a'' aglycone","pos_5063","pos_6394","pos_5064","pos_6395","PS(16:0/16:0)","pos_5065","pos_6396","pos_5067","pos_6398","Jasminoside E","pos_5057","pos_6388","2,3,14-Trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one","2(3H)-Naphthalenone, 4,4a,5,6-tetrahydro-4a-methyl-, (R)-","pos_5058","pos_6389","5-Aminopentanal","pos_5059","pos_6380","pos_6381","pos_5051","pos_6382","pos_5052","pos_6383","pos_5053","pos_6384","pos_5054","pos_6385","pos_5055","pos_6386","pos_5056","pos_6387","pos_6390","pos_5046","pos_6377","pos_5047","pos_5048","(S)-2-Phenyloxirane","pos_5040","pos_6371","pos_5041","pos_6372","pos_5042","pos_6373","pos_5043","pos_5044","pos_6375","pos_5045","pos_5035","pos_6366","pos_5036","pos_6367","pos_7697","pos_5037","pos_6368","pos_5038","pos_6369","pos_7699","Ricinoleic Acid methyl ester","gypenoside VN2","pos_7692","pos_5030","pos_6361","pos_7691","pos_5031","pos_6362","Calystegine N1","pos_5032","pos_6363","Tetradecanoic acid","pos_5033","pos_5034","pos_5024","pos_6355","pos_5025","pos_6356","pos_7686","1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide","pos_5026","pos_7689","pos_5028","pos_6359","Tetradecanoic acid,3-[(1-oxododecyl)oxy]-, (3R)-","pos_5029","2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane","pos_7681","pos_6350","pos_7680","pos_5020","pos_7683","pos_5021","pos_6352","pos_7682","pos_5022","pos_6353","pos_5023","pos_6354","pos_7684","pos_5013","pos_6344","pos_6345","pos_7675","pos_5016","pos_6347","pos_7677","pos_5017","pos_5018","pos_6349","pos_5019","pos_7672","pos_6343","2,6-Piperidinedione, 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxooxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxo-2,6-octadien-1-yl]-","pos_7673","Dodecenoylcarnitine","pos_5002","pos_6333","pos_5003","pos_6334","pos_7664","pos_5004","pos_6335","pos_7667","pos_5005","pos_7666","pos_6337","pos_7669","pos_7668","pos_5008","pos_5009","pos_7661","pos_6330","pos_7660","pos_5000","pos_6331","pos_7663","pos_5001","pos_6332","pos_7662","neg_889","neg_888","neg_885","neg_886","neg_883","neg_884","neg_881","neg_882","pos_7654","pos_7653","pos_7656","pos_7655","pos_6326","pos_6327","pos_7657","pos_6328","pos_6329","pos_7650","pos_7652","pos_7651","neg_898","1,7-Dihydroxy-1-hydroxymethylpyrrolizidine; (1S,7R,7aS)-form","neg_896","neg_897","neg_894","neg_895","neg_890","pos_6311","pos_7643","pos_6312","pos_7642","Medermycin","pos_6313","pos_7645","pos_6314","pos_7644","pos_6315","pos_6316","pos_7646","3,3-dimethyl-2H-pyran-6-one","pos_6317","pos_7649","pos_7648","Phthalate","pos_813","pos_7640","pos_818","Dinitramine","7-(3-hydroxy-3-methyl-2-oxo-butyl)-6-methoxy-9-methyl-9H-[1,3]dioxolo[4,5-h]quinolin-8-one","pos_814","pos_815","pos_816","pos_817","DL-2-hydroxy stearic acid","pos_7632","pos_6301","pos_7631","pos_6302","pos_7634","pos_6303","pos_7633","2-Isopropylfuran","pos_7636","pos_6305","pos_7635","pos_6306","pos_7638","pos_6307","pos_7637","pos_800","pos_801","pos_802","7H-[1,5,10]Trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione, 8-ethyl-3,4,11,13,15,16,16a,16b-octahydro-3,8-dihydroxy-7-methyl-3-(1-methylethyl)-, (3S,7R,8S,16aR,16bR)-","LysoPE 16-1","pos_807","pos_808","pos_809","pos_803","pos_805","pos_806","pos_7639","Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, (1R,4aS,7aS)-","pos_7620","pos_7623","pos_7624","pos_7627","pos_7626","[2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid","1,3-Dioxolan-2-one, 4-(trifluoromethyl)-, (+)-","2,5-Piperazinedione, 3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-,(3S,6S)-","2-Ethyl-4-methoxycyclohexanone","pos_7629","pos_7628","Nodularin","pos_7614","pos_7616","pos_7615","9,10,13-Trihydroxystearic acid","Chorismate","(+-)-demethyl-cephalotaxinone","pos_7618","pos_7619","pos_7601","pos_7603","pos_7602","pos_7605","9Z-Dodecen-7-ynyl acetate","pseudodesmin A","Benzeneacetic acid,4-hydroxy-,(2,3,3a,4,5,7,9a,9b-octahydro-4-hydroxy-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-9-yl)methylester, [3aR-(3aa,4a,9aa,9bb)]- (9CI)","C20819","C20817","pos_7607","pos_7606","pos_7609","22beta-isobutyryloxy-3-oxoolean-12-en-28-oic acid","pos_7608","N-Demethyl-desepoxyansamitocin P-3","(3R)-1-octan-3-yl-3-O-beta-D-glucopyranoside","dGDP","1beta,4beta,6beta-trihydroxyeudesmane","sarmentol A","Verrucarin A","Bafilomycin C1","L-Histidine","Terpentecin","24-Norursa-3,12-dien-11-one","huaspenone C","(20R)-3beta,16alpha-Diacetoxy-20-hydroxy-24,25,26,27-tetranor-2beta-(beta-D-tetraacetylglucopyranosyloxy)-10alpha-cucurbit-5-en-11,22-dion","cyclo(1-aminocyclopropane-1-carbonyl-(2S,4R)-4-hydroxyprolyl-Ser-(2R,4S)-gamma-hydroxylysyl-beta-alanyl-D-Ser-Ser)","Cyclohexanone, 5-(1-hydroxy-1-methylethyl)-2-methyl-","2H-Pyran-2-one, tetrahydro-6-(hydroxymethyl)-6-undecyl-, (6R)-","pos_414","pos_415","pos_416","pos_417","pos_410","pos_411","pos_412","neg_708","pos_413","neg_709","neg_706","neg_707","neg_704","neg_705","pos_418","neg_702","pos_419","neg_703","neg_700","neg_701","1-Palmitoyl-2-linoleoyl PE","Deacyl-lipid IVA","(3R,4S)-6,8-dihydroxy-1,1-dimethyl-3,4,5-trimethylisochroman","N-Formyl-L-glutamate","pos_403","pos_404","pos_405","pos_406","pos_400","pos_401","neg_719","Myxalamid S","pos_402","neg_717","neg_718","L-Glutamine,N-(3,4-dioxo-1,5-cyclohexadien-1-yl)-","neg_715","neg_716","pos_407","neg_713","pos_408","neg_714","pos_409","neg_711","2-Hydroxy-5-methylquinone","neg_712","neg_710","5-(5-ethyl-4-hydroxy-1,3-dimethyl-6-oxooctyl)-1,7-dihydroxy-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl 3-O-carbamoyl-2,6-dideoxyhexopyranoside","cis-1,1-difluoro-2-methyl-3-vinylcyclopropane","(5-formyl-2-furyl)methyl stearate","Erucic acid","3-Hydroxy-1-indanone","(4S)-4-hydroxy-1-methylpyrrolidin-2-one","Myrcene","neg_728","neg_729","neg_726","(2S,3S)-2-[(1Z)-4-hydroxy-3-oxopent-1-en-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methylbut-2-enoate","neg_727","neg_724","neg_725","neg_722","neg_723","neg_720","(9E,12Z)11-hydroxy-6-methyl-7,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-2,8-dione","(3beta,5beta,8alpha,9beta,10alpha,16alpha)-3,16,17-trihydroxykauran-18-yl acetate","neg_721","1-Oxa-4,9,15,20,26,31-hexaazacyclotritriacontane-5,8,16,19,27,30-hexone, 4,15,26-trihydroxy-","2-Amino-5-epi-valiolone","neg_739","neg_737","Isoxazole, 4,5-dihydro-3-phenyl-","neg_735","Peiioside B","neg_733","neg_734","neg_731","neg_732","neg_730","neg_748","neg_746","neg_747","Bafilomycin A1","neg_744","globomycin","neg_745","5-Formyl-5,6,7,8-tetrahydromethanopterin","neg_742","neg_740","neg_741","(-)-4-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy]benzyl alcohol","Myxovirescin I1,2","6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran","neg_759","neg_757","neg_758","neg_756","neg_753","neg_754","neg_751","neg_750","pos_472","pos_473","pos_474","pos_475","pos_470","pos_471","pos_476","pos_477","pos_478","pos_479","Anthraquinone","pos_461","pos_462","pos_463","pos_464","pos_460","pos_469","pos_465","pos_466","Cyclobuxophylline O","pos_467","pos_468","14,15-EET","L-Allysine Ethylene Acetal","pos_494","pos_495","2-methyloxolan-3-ol","pos_496","pos_497","pos_490","pos_491","pos_492","Phomoxin C","pos_493","CHAETOGLOBOSING","pos_498","pos_499","3-(4-HYDROXYPHENYL)PYRUVATE","Acetyl phosphate","pos_483","pos_484","pos_485","pos_486","pos_480","pos_481","Licorice glycoside C2","pos_482","pos_487","2-cycloheptylacetonitrile","pos_488","pos_489","L-Arogenate","pos_430","pos_431","pos_436","pos_6094","pos_437","pos_6095","pos_438","pos_6096","pos_439","pos_6097","pos_432","12-Aminolauric Acid","pos_433","pos_434","pos_435","N6-(Delta2-Isopentenyl)-adenine","3-hexenedioic acid","Nuezhenoside G13","100-2","pos_420","pos_425","pos_6083","pos_426","pos_427","pos_428","pos_6086","pos_421","pos_6087","pos_422","pos_6088","pos_423","pos_6089","pos_424","pos_429","pos_6090","(2S)-1-methylpyrrolidine-2-carbaldehyde","pos_6091","pos_6092","pos_6093","pos_450","pos_451","pos_452","pos_453","pos_458","pos_6072","pos_459","pos_6073","pos_6075","2H-1-Benzopyran-2-one,7-[(6-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-6-[(2R)-2,3-dihydroxy-3-methylbutyl]-(9CI)","pos_454","pos_455","pos_456","pos_457","(3E,5E,7Z)-undeca-1,3,5,7-tetraene","pos_6080","pos_6081","pos_6069","pos_440","pos_441","pos_442","pos_447","pos_7393","pos_448","pos_7392","pos_449","pos_7395","pos_6064","rossicaside C","Soraphen A","pos_443","pos_6065","pos_444","pos_6066","pos_445","pos_6067","pos_7399","pos_446","pos_6068","pos_7398","Spiro[acephenanthrylene-4(5H),2'-bicyclo[3.1.0]hexan]-2(6H)-one, 6a,7,8,9,10,10a-hexahydro-1,5-dihydroxy-7,7,10a-trimethyl-3,5'-bis(1-methylethyl)-, (1'S,2'S,5R,5'R,6aS,10aS)- (9CI)","pos_6070","pos_6071","pos_6058","pos_6059","pos_7389","2H-1-Benzopyran-2-one,5-hydroxy-","p-Methylolphenol","pos_6050","pos_7382","pos_6051","pos_7381","pos_6052","pos_7384","pos_7383","pos_6054","pos_7386","1,3-Dioxolo[4,5-h]quinolin-8(9H)-one,6-methoxy-9-methyl-7-(3-methyl-2-buten-1-yl)-","pos_6056","pos_7388","pos_6057","pos_7387","3H-2-Benzopyran-3-one","(2R,3E)-2-hydroxy-N-[(2S,3R,4E,8E)-1-beta-D-glucopyranosyloxy-3-hydroxy-9-methylheptadec-4,8-dien-2-yl]octadec-3-enamide","pos_7391","pos_7390","withalongolide E","pos_6047","pos_7379","withalongolide J","pos_6048","pos_7378","pos_6049","Dimethyl octadecanedioate","pos_7371","cyclo(-Leu1-Pro2-Tyr3-Phe4-Pro5-Gly6-)","pos_6040","pos_6041","pos_7373","pos_6042","pos_7372","pos_6043","pos_7375","pos_6044","pos_7374","pos_6045","pos_7377","17alpha-Hydroxypregnenolone","pos_6046","pos_7376","pos_7380","pos_6036","pos_7368","pos_6037","pos_6038","pos_6039","pos_7360","pos_6030","pos_7362","pos_6031","pos_7361","pos_6032","pos_7363","pos_6034","pos_7366","pos_6035","dechloro-Honaucin A","Milbemycin B,28-deoxy-6,28-epoxy-22-hydroxy-26-[(2-methyl-1-oxo-2-butenyl)oxy]-25-[(1S)-1-methyl-1-propenyl]-,(6R,22R,25S)- (9CI)","Cyclohexanol,5-(1,1-dimethylethyl)-2-methylene-, (1R,5R)-rel-","pos_7357","pos_6026","pos_7356","pos_7358","pos_7351","pos_7350","pos_6021","pos_7353","pos_6022","pos_7352","pos_7355","pos_6024","pos_7354","pos_6014","pos_7346","pos_7348","pos_7347","pos_6019","pos_7349","METHOPRENE (S)","pos_7340","pos_7342","pos_7341","pos_7344","pos_7343","Viomycin","6-fluoro-2,5-dimethylquinoline","pos_6003","pos_7335","pos_7334","pos_6005","pos_7337","Taxa-4(20),11(12)-dien-5alpha-yl acetate","pos_6006","4-Hydroxy-2,2'-bipyrrole-5-carbaldehyde","pos_7339","pos_6008","pos_7338","pos_7331","b-Alanine,4-carboxy-2-hydroxypentanoyl-2-piperidinecarbonyl-L-isoleucyl-N-methyl-L-valyl-N-methyl-L-alanyl-,(6®1)-lactone (9CI)","LysoPE 15-1","pos_6000","pos_7330","pos_7333","pos_6002","pos_7332","LysoPE 15-0","22-Hydroxydocosanoate","3,4-Dihydrocadalene","9-Octadecenoic acid(9Z)-, 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl ester","pos_7324","pos_7323","pos_7325","pos_7328","pos_7327","pos_7329","pos_7320","pos_7322","pos_7321","5-(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid","Amurensoside D","pos_7313","pos_7312","pos_7315","cyclohexene, 1-octyl-","pos_7314","pos_7317","pos_7316","pos_7319","pos_7318","1-Methylpyrrole-2-carboxamide","pos_7311","pos_7310","dimethyl 2-dodecylpropanedioate","Anthranilate","pos_7302","2,6-Di-tert-butyl-4-ethylphenol","pos_7303","Condurangamine B","pos_7305","16-Feruloyloxypalmitate","pos_7307","2-Nonyn-1-ol","neg_768","neg_764","pos_7309","neg_765","neg_760","Phylloquinol","neg_761","L-Ribulose","PC(O-16_1(9Z)_20_0)","(1alpha,4beta,5alpha,6alpha,11betaH)-form-1,4,5-Trihydroxy-12,6-eudesmanolide","neg_779","neg_778","neg_776","neg_773","neg_771","neg_772","neg_770","pos_8611","neg_790","2E,6E,8E-decatrienoic acid","I-Urobilinogen","Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]","neg_788","neg_789","neg_786","neg_787","neg_785","neg_783","neg_780","pos_8600","Ethyl 3-hydroxy hexanoate","pos_8602","pos_8601","pos_8604","4-Hydroxyphenylacetylglutamic acid","pos_8603","pos_8606","pos_8605","Cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate}","neg_799","pos_8608","neg_797","pos_8607","neg_798","neg_795","neg_796","neg_793","neg_794","neg_791","neg_792","(7Z)-7-(hydroxyimino)-6-methoxy-5-methyl-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one","3-epi-litsenolide D2","Quercetin 7-[xylosyl-(1->2)-rhamnosyl-(1->2)-rhamnosyl]-(1->6)-glucoside","(2S,3S,4R,5R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid","9,10-Dihydroxy-12,13-epoxyoctadecanoate","Dehydrophytosphingosine (not validated, isomer of 1677)","D-Glucono-1,5-lactone","3-Methylcrotonaldehyde","2-Carboxy-1,4-naphthoquinone","(2R,3S)-2,3,4-trihydroxybutanoic acid","pos_513","pos_514","pos_515","pos_516","pos_510","pos_511","pos_512","Benzene, (1-methyloctadecyl)-","pos_517","pos_518","pos_519","(2S,3R,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2-carboxylic acid","(2S,3R)-2,3-dihydroxy-2,5-dimethylcyclohex-5-enone","5,12-Epoxybenzocyclodecene-6,10-diol,9-ethoxytetradecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-,(4R,4aR,5R,6R,9S,10S,12R,12aR)-","Nicotinate D-ribonucleoside","L-2-Amino-6-oxoheptanedioate","O-Succinyl-L-homoserine","pos_502","pos_503","pos_504","pos_505","pos_500","pos_501","Paraherquonin","pos_506","PS(17:0/14:0)","pos_508","pos_509","7E,9Z-dodecadien-1-ol","(3S,8aS)-Hexahydro-3-(1R)-1-hydroxyethylpyrrolo1,2-apyrazine-1,4-dione","pos_530","1020102-74-2","2-Acetamido-4-(D-alanylamino)-2,4,6-trideoxy-D-mannopyranose","pos_535","pos_536","pos_537","pos_538","pos_531","pos_532","pos_533","pos_534","pos_539","tobagolide","L-Olivosyl-oleandolide","4,4-dimethyl-2-(3-methylthiophen-2-yl)-4,5-dihydro-1,3-oxazole","pos_526","pos_527","pos_520","pos_521","pos_522","Nonanoic acid, 3-methyl-4-oxo-, ethyl ester","pos_523","Mogroside III","4,8-Dimethyl-1,3(E),7-nonatriene","pos_528","pos_529","4-Pyridoxic acid","D-Tagaturonate","neg_609","neg_607","neg_608","neg_605","neg_606","neg_603","neg_604","neg_601","neg_602","neg_600","neg_618","neg_619","neg_616","neg_617","Anomaline","neg_614","neg_615","neg_612","neg_613","neg_610","Uridine","neg_611","Eicosanedioic acid","landomycin U","4,4'-Diapolycopenedial","neg_629","neg_627","neg_628","3,5-tetradecadienoate","neg_625","neg_626","neg_623","neg_624","neg_621","neg_622","neg_620","6'''-Deamino-6'''-oxoparomomycin II","Avermectin B2a aglycone","neg_638","neg_639","neg_636","neg_637","[D-Asp(3),Mser7]MC-RY","neg_634","neg_635","neg_632","7-Acetamidonitrazepam","Arachidonate","neg_633","neg_630","neg_631","13-Methoxycericeren","pos_594","Nervonyl carnitine","pos_595","Ginsenoside Re","pos_596","Acrylonitrile","pos_590","pos_592","(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide","pos_597","pos_598","1-(Indol-3-yl)propanol 3-phosphate","pos_599","Narcotine hemiacetal","1,4-Cycloheptadiene,6-butyl-","pos_582","pos_583","pos_584","pos_585","pos_580","pos_581","pos_586","pos_587","Pyridazino[1,2-a][1,2,4,5]tetrazine,octahydro-2,3-dimethyl-","pos_588","pos_589","cyclo(1-aminocyclopropane-1-carbonyl-(2S,4R)-4-hydroxyprolyl-Ser-D-Lys-beta-alanyl-D-Ser-Ser)","Hydroxyproline","(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-carbonitrile (non-preferred name)","L-xylo-Hexulonolactone","(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5S,6S)-2-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol","tuberoside D6","pos_551","pos_552","pos_557","pos_559","3H-Cyclotridec[d]oxireno[f]isoindole-8,11,12(13H)-trione,7-(acetyloxy)-4,7,14,14a,15,15a,16a,16b-octahydro-4,6,15,15a-tetramethyl-14-(phenylmethyl)-,(1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,16aS,16bR)-","pos_554","pos_555","pos_556","Card-20(22)-enolide,3-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxy-, (3b,5b)- (9CI)","pos_540","pos_541","4`-Aminoacetanilide","Pro Ser Thr Pro","pos_547","pos_548","pos_542","pos_543","pos_544","pos_545","Borrelidin","4-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-6-yl)-piperidin-2-one","Benz[a]anthracene-7,12-dione,8-[[2,6-dideoxy-4-O-[2,6-dideoxy-3-O-[(2S,5S,6S)-5-[[2,6-dideoxy-4-O-[2,6-dideoxy-3-O-[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-b-D-arabino-hexopyranosyl]-b-D-arabino-hexopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-b-D-arabino-hexopyranosyl]-b-D-arabino-hexopyranosyl]oxy]-5,6-dihydro-1,6,11-trihydroxy-3-methyl-,(6R)-","Soyasapogenol B base + O-HexA-dHex-dHex-Pen","pos_571","pos_572","pos_573","4,5-Bisphenol-o-quinone","pos_574","pos_579","pos_6193","pos_6194","pos_6195","pos_6196","pos_6197","pos_576","pos_6198","pos_6199","Atanine","pos_560","tuberoside A3","pos_561","pos_563","pos_568","pos_6182","5-Oxo-delta-bilirubin","pos_6183","pos_6184","pos_6185","Spirostan-1,3,4,5-tetrol,(1b,3b,4a,5b,25S)- (9CI)","pos_564","pos_6186","pos_565","pos_6187","pos_567","pos_6189","pos_6191","pos_6192","(3beta,18alpha,19alpha)-urs-20(30)-en-3-yl beta-D-glucopyranoside","Sulfate","pos_6179","pos_6172","pos_6173","pos_6176","pos_6178","4'-Oxonebramine","pos_6181","1-(4-Hydroxyphenyl)-1-decene-3,5-dione","Cyclohexanecarboxamide, 3-(1-methylethyl)-","pos_6168","pos_6169","pos_7499","solidagoic acid I","pos_7492","pos_6161","pos_7491","pos_6162","pos_7494","pos_6163","pos_7493","pos_6164","pos_7496","Porphobilinogen","pos_7495","pos_6166","pos_7498","pos_6167","pos_7497","pos_6170","19-Hydroxyandrost-4-ene-3,17-dione","pos_7489","pos_7481","pos_7480","pos_7482","pos_6153","pos_7485","pos_7487","pos_7486","octyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside","pos_7490","pos_7477","pos_6148","(20beta)-corynan-17-ol","pos_7470","pos_6140","pos_7472","pos_6141","pos_7471","pos_6142","pos_7474","pos_7473","pos_6144","pos_7476","(S)-DNPA","Avermitilol","pos_7475","Oxacyclohexadeca-3,11,13-triene-2,10-dione,16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-,(3E,5S,6S,7S,9R,11E,13E,15R,16R)- (9CI)","2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(2-propenyl)-","7-HYDROXY-8,4'-DIMETHOXYISOFLAVONE","pos_6135","pos_7467","pos_7466","pos_6138","pos_7468","pos_6139","Cannabidiolic acid","pos_6130","pos_7460","cis-9,10-Epoxystearic acid","pos_6131","pos_7463","pos_7462","pos_6133","pos_6134","pos_7464","16-O-demethyl 3-epifusicoccin J","pos_6124","pos_7456","pos_6126","pos_7458","pos_6127","pos_6128","pos_6129","pos_7459","pos_7450","pos_6120","pos_7452","pos_7451","pos_6122","pos_7454","pos_7453","6â²â?O-Acetylnaringin","pos_6113","pos_6114","pos_6115","pos_7447","pos_6116","pos_6117","pos_7449","pos_7448","pos_6119","C12 Ceramide","Dehydrophytosphingosine","pos_7441","pos_6110","pos_7440","pos_6111","pos_7443","pos_6112","pos_7442","15-tricosenoic acid","1,4-Dimethylcyclohexanol","pos_6102","pos_7434","pos_6103","pos_7433","pos_6104","pos_7436","pos_6105","pos_7435","pos_6106","pos_7438","pos_6107","pos_7437","pos_6108","pos_6109","pos_7430","Torulene","palmerolide E","pos_7432","1-Oleoyl-sn-glycero-3-phosphocholine","pos_6101","pos_7431","pos_7423","pos_7425","Antibiotic FR 901379; 4A,4D-Dideoxy","pos_7424","pos_7427","pos_7426","pos_7429","pos_7428","pos_7420","neg_649","neg_647","neg_648","neg_645","neg_646","neg_643","neg_644","neg_641","neg_642","Cer(d18_0_14_0)","neg_640","3-(L-4-amino-2-hydroxy-butyryl)kanamycin A (Amikacin Impurity A)","pos_7412","pos_7411","pos_7414","pos_7415","pos_7418","pos_7417","dTDP-3-N,N-dimethylamino-2,3,6-trideoxy-4-keto-D-glucose","16β-Acetoxy-3β,14-dihydroxy-19-oxobufa-4,20,22-trienolide","(E)-3-Methyl-3-decen-1-ol","Vanylglycol","pos_7410","(-)-ent-6alpha-methoxyeudesm-4(15)-en-1beta-ol","2,4,4-Trimethylcyclohex-2-enone","neg_658","neg_659","neg_656","neg_657","Avocadienofuran","neg_654","pos_7419","neg_655","neg_652","neg_653","neg_650","neg_651","8-Oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid, (R)-","pos_7401","elaiomycin B","pos_7400","pos_7403","pos_7402","pos_7405","(+)-Vulgraon B","pos_7407","pos_7406","Aspartylglycosamine","neg_669","Apigenin","Microcystin LR","neg_667","neg_668","pos_7409","neg_665","pos_7408","neg_666","Coenzyme B","neg_664","neg_661","neg_662","neg_660","neg_680","N,N-Dihydroxy-L-tyrosine","Phosphatidylethanolamine lyso alkenyl 16_0","Ginsenoside F1","(2-methylpyrrolidin-2-yl)methanol","(2-aminoethoxy)[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid","ethyl 3-chloropyridine-4-carboxylate","neg_678","neg_679","neg_674","neg_675","neg_672","neg_673","neg_670","neg_671","neg_690","neg_691","Prostaglandin E2 p-acetamidophenyl ester","Thymidine","Eicosanoyl-EA","neg_689","neg_687","neg_685","neg_686","neg_683","neg_684","neg_681","neg_682","Vitamin K3","neg_698","neg_699","Dihomo-γ-linolenoyl-EA","neg_696","neg_697","neg_694","neg_695","neg_692","neg_693","Asp Asp Asp","bicyclo[3.2.0]hepta-1(7),3,5-triene","dodecahydropyridazino[1,2-b]phthalazine","Nicotinamide D-ribonucleotide","2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate","pos_6731","pos_6732","pos_5402","pos_5403","pos_6736","Reduced riboflavin","Azacycloeicosa-3,5,10,13,15-pentaen-2-one,7,11,13,19-tetramethyl-8-[[2,4,6-trideoxy-4-(methylamino)-b-D-ribo-hexopyranosyl]oxy]-,(3E,5E,7S,8S,10E,13E,15E,19S)-","pos_5406","pos_6738","pos_5408","pos_6739","pos_5409","pos_6720","pos_6721","pos_6722","pos_6723","pos_6724","1H-Pyrano[3,4-c]pyridine-3,8(4H,7H)-dione,7-butyl-4-ethyl-4-hydroxy-6-methyl-","(2S)-2-carboxy-2-hydroxyethyl (10Z)-tetradec-10-enoate","7,39-epi-Lagunamide A","pos_6727","pos_6728","pos_6729","pos_6711","pos_6712","pos_6713","(+)-dicrotaline","pos_6715","pos_6716","pos_6717","pos_6718","pos_6719","Sarmentosin","2H-Pyran-2-carboxamide,3,4-dihydro-","Deoxyfusapyrone","pos_6704","pos_6705","2H-Pyran-2-one,tetrahydro-6-(hydroxymethyl)-3-methyl-6-nonyl-, (3R,6S)-","pos_6706","D-Glucopyranosiduronic acid, (3β,16α)-28-[[3-O-D-glucopyranosyl-2-O-[3-(4-hydroxyphenyl)-1-oxopropyl]-D-xylopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-3-yl (9CI)","pos_6707","pos_6708","(3R)-6-Hydroxy-3-isopropenyl-heptanoate","D-Glucosamine 6-phosphate","(S,Z)-Resorcylide","6-Acetyl-7-hydroxy-2,3-dimethylchromone","16-methoxyhexadecanoic acid","5-Methyl-2-(3-(trifluoromethyl)phenyl)benzofuran","12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]phorbol 13-acetate","2-Pentadecanone","deschloro 12-epi-fischerindole I nitrile","(2R,5aR,10aR)-Octahydro-2-hydroxy-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione","2-Methyl-3-n-amyl-dihydropyrrole","AminoDHQ","ESCULETIN","5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol","Avermectin A2a aglycone","neg_1805","neg_1804","neg_1803","2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylbenzene-1,4-diol","neg_1802","neg_1809","neg_1807","neg_1806","neg_1801","6-(Hydroxymethyl)isoquinolin-1(2h)-one","neg_1800","Oxacycloeicosa-3,5,14-trien-2-one,9,10,12,13-tetrahydroxy-4,19-dimethyl-20-[(2R,3S)-3-[(1S)-1-methylbutyl]-2-oxiranyl]-8,11,17-tris(methylene)-,(3E,5E,9S,10S,12S,13S,14E,19S,20R)-","N(omega)-Hydroxyarginine","gamma-L-Glutamyl-L-cysteine","neg_1826","neg_1825","neg_1828","neg_1823","(5-Acetyloxy-9,18-dihydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl acetate","neg_1822","neg_1821","neg_1820","1,1,5-Trimethyl-2-formyl-cyclohexa-2,4-dien-6-ol","Bitocholate","neg_1815","neg_1814","neg_1819","neg_1818","neg_1812","Sterol","b-D-Ribofuranoside,(2R)-2,3-dihydroxypropyl 5-deoxy-5-(dimethylarsinyl)-","3D-3,5/4-Trihydroxycyclohexane-1,2-dione","N,N-Dimethyldodecylamine N-oxide","Neurosporaxanthin","(3-ethylthiophen-2-yl)methanol","b-D-Galactopyranoside, (3b,14b)-14,20-dihydroxypregnan-3-yl 6-deoxy-4-O-b-D-glucopyranosyl-3-O-methyl-(9CI)","Helminthosporal","7-Diethylamino-4-methylcoumarin","6-[2-methoxy-5-(trifluoromethyl)phenyl]pyridin-3-ol","16-Hydroxypalmitate","12-Oxo-2,3-dinor-10,15-phytodienoic acid","2-(Aminomethyl)quinazolin-4(3H)-one","Undecaprenyl phosphate alpha-L-Ara4N","1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-diazonium","5-Hexynoic acid,2-amino-4-methyl-","L-Phenylalanine,N-(1-oxo-3-phenylpropyl)-","Camelliagenin B","2-fluoropentanoic acid","Trimethobenzamide","neg_1763","neg_1762","neg_1768","neg_1766","5-L-Glutamyl-taurine","neg_1765","L-Leucine","neg_1758","neg_1756","neg_1755","pos_4099","pos_4098","pos_4097","pos_4096","pos_4095","pos_4094","neg_1780","pos_4092","Biphenomycin C","neg_1786","neg_1783","dodecaprenyl diphosphate","neg_1788","2-Oxo-9-methylthiononanoic acid","neg_1787","pos_4088","pos_4087","pos_4086","pos_4085","pos_4084","neg_1771","pos_4083","pos_4082","pos_4081","(R)-3-Methyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile","Morpholine","2(5H)-Furanone, 3-[(13R)-13-hydroxy-13-[(2R,5R)-tetrahydro-5-[(1R,4Z)-1-hydroxy-4-pentadecen-1-yl]-2-furanyl]tridecyl]-5-methyl-, (5S)-","pos_4091","neg_1775","neg_1773","neg_1772","neg_1779","neg_1776","pos_4077","pos_4076","pos_4075","pos_4074","pos_4073","pos_4072","pos_4071","pos_4070","pos_4079","3-ketotauranin","pos_4078","neg_1728","neg_1727","neg_1726","neg_1725","neg_1729","pos_4080","neg_1720","neg_1724","neg_1723","neg_1722","neg_1721","pos_4066","pos_5398","pos_4065","pos_5399","pos_4064","pos_4062","pos_4060","Azukisaponin III","pos_5391","pos_5392","pos_5393","pos_5394","pos_5395","pos_4068","pos_5397","neg_1717","neg_1716","neg_1715","neg_1714","Ethynylcytidine","neg_1719","neg_1718","neg_1713","neg_1712","neg_1711","neg_1710","(+)-longifolene","pos_5387","pos_4054","pos_4053","pos_5389","pos_4052","5-Hydroxyisourate","pos_4050","pos_5380","pos_5381","pos_5382","pos_4059","pos_5383","pos_4058","pos_5384","(+/-)-tetrahydrodicranenone","pos_4057","pos_4056","neg_1748","neg_1742","neg_1741","neg_1740","neg_1746","neg_1745","neg_1744","neg_1743","pos_4043","pos_5377","pos_5378","pos_4041","pos_5379","pos_5370","pos_5371","pos_5372","pos_4047","pos_5373","pos_4046","Butirosin A","pos_4045","pos_5375","neg_1739","neg_1738","neg_1737","neg_1736","2-acetoxy-1-methoxy-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine","(2R,3R,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one","neg_1731","neg_1730","7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-benzo[f]isoindol-1-one","neg_1735","neg_1734","Microcystin HilR","neg_1733","neg_1732","pos_5365","pos_6696","pos_5366","pos_4031","pos_5367","pos_5368","pos_5369","pos_4039","pos_6690","pos_4038","pos_5360","pos_5361","pos_6692","pos_4036","3-Chloro-2,4-dimethyl-6-hydroxybenzaldehyde","pos_4035","pos_6694","pos_5364","gamma-L-Glutamyl-L-propargylglycine","Hexadecanoic acid, 2-(1-hydroxy-1-methylethyl)-","pos_4022","pos_6685","pos_4021","pos_5355","pos_4020","pos_5356","pos_6687","pos_6688","pos_5358","pos_6689","pos_5359","pos_4029","pos_4028","pos_4027","pos_6680","pos_4026","pos_5350","pos_6681","pos_5351","pos_6682","pos_5352","pos_6683","pos_5353","pos_6684","acremolide A","Linoleate","pos_6674","pos_5344","pos_6675","pos_5345","pos_6676","pos_6677","pos_6678","pos_5348","pos_6679","pos_5349","pos_4019","pos_6670","20(R)-Ginsenoside Rg3","pos_5340","pos_6671","pos_4013","pos_5341","pos_6672","pos_4012","pos_5342","pos_6673","deacetylleptomaculin C","pos_4000","pos_6663","pos_7995","pos_7994","pos_5334","pos_6665","pos_7997","pos_5335","pos_7996","pos_5336","pos_6667","pos_7999","pos_5337","pos_7998","pos_5338","pos_5339","pos_4008","pos_4004","pos_7991","pos_4003","pos_6660","pos_4002","pos_5330","pos_6661","(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid","pos_5331","pos_6662","pos_7992","pos_4009","Tragopogonsaponin J","pos_5321","pos_6652","pos_5322","pos_6653","pos_7983","pos_5323","pos_7986","pos_5324","pos_7985","pos_5325","pos_6656","pos_7988","pos_5326","pos_6657","pos_7987","pos_5327","pos_6658","pos_5328","pos_6659","pos_7989","(-)-trans-Carveol","3-Cyclopentene-1-carboxylicacid, 2-amino-","pos_7980","pos_6650","pos_5320","pos_6651","pos_7981","pos_5329","pos_5310","pos_7973","pos_5311","pos_6642","pos_7972","pos_5312","pos_6643","pos_7975","pos_7974","pos_5314","pos_6645","pos_7977","pos_5315","pos_7976","pos_7979","pos_5317","pos_6640","pos_7970","pos_6649","neg_1797","pos_5319","neg_1796","neg_1794","neg_1799","neg_1798","pos_7962","pos_5300","pos_6631","3-(4-Hydroxyphenyl)-1-propanol","pos_5301","pos_6632","pos_7964","pos_5302","pos_6633","pos_7963","pos_5303","pos_7966","CDP-choline","pos_5304","pos_7965","pos_5305","pos_6636","pos_7968","pos_5306","pos_6637","pos_7967","pos_7960","briareolide G","4,15,26-Triacontatriene-1,12,18,29-tetrayne-3,14,17,28-tetrol, 3-acetate, (3S,4E,14S,15Z,17S,26E,28S)- (9CI)","pos_5307","pos_6638","pos_5308","pos_6639","pos_7969","pos_5309","pos_7951","pos_7950","pos_6621","pos_7953","pos_7952","pos_6623","pos_7955","pos_6624","pos_7954","pos_6625","pos_7957","pos_6626","pos_7956","1-Methylpiperazine-2-carboxylic acid","pos_6627","pos_7959","pos_6629","Ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate","pos_5520","pos_6852","pos_5523","pos_6856","pos_5526","pos_6858","pos_5528","pos_5529","Mesendanin Q","pos_6840","pos_5510","pos_6841","pos_5511","pos_6842","pos_6843","2-Aminooctadecane-1,3-diol","pos_6844","pos_6845","pos_6846","6H-Purin-6-one, 9-a-D-arabinofuranosyl-1,9-dihydro-","Valinopine","pos_6848","pos_6849","(+)-1(10),5-germacradien-4-ol","pos_6830","pos_5500","pos_6831","pos_6832","pos_5502","pos_5503","pos_5504","pos_6835","5-Acetamidopentanoate","N-Demethylansamitocin P-3","Octadecanoic acid,12-hydroxy-, 2,3-dihydroxypropyl ester","pos_5505","pos_6836","pos_5506","pos_6837","pos_5507","pos_6838","pos_5508","pos_6839","pos_5509","L-Valine, N-[[[(1S)-2-methyl-1-[[[(3E,5S,8S,9E)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]amino]carbonyl]propyl]amino]carbonyl]-","pos_6820","pos_6821","pos_6823","pos_6824","DMPO","Lysyl-Asparagine","2-Amino-2-deoxyisochorismate","pos_6825","1-O-acetyl-2-O-[(3R)-3-(acetyloxy)octadecanoyl]-sn-glycerol","2-Ethyl-2-Hydroxybutyric acid","Nitrotyrosine","pos_6829","5-Hydroxyconiferaldehyde","pos_6810","pos_6811","pos_6812","pos_6814","pos_6815","pos_6816","pos_6817","pos_6818","pos_6819","pos_6800","pos_6801","L-glycero-D-altro-Pentadec-14-en-7-ulo-7,4-furanosonicacid,2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13,14,15-heptadeoxy-12-methyl-15-phenyl-,11-acetate 5-decanoate, (7S,11x,12x,14E)- (9CI)","pos_6802","cis-Aconitate","Achyranthoside E dimethyl ester","L-Thyronine","pos_6803","pos_6804","pos_6805","pos_6806","pos_6808","pos_6809","Scopafungin,35-[9-[[bis(methylamino)methylene]amino]-1-methyl-5-nonenyl]-2,3-didehydro-35-de[11-[[imino(methylamino)methyl]amino]-1,3-dimethyl-7-undecenyl]-2-demethyl-3-deoxy-30-methyl-(9CI)","alpha-1,5-L-Arabinotriose","Surfactin","17-trifluoromethylphenyl trinor PGF2α ethyl amide","Avenanthramide C","(3beta,5alpha,6beta,15alpha,24R)-3,5,6,15-Tetrahydroxystigmastan-29-oic acid","9,10-Epoxy-18-hydroxystearate","Emindole SB","1,11,14-Heptadecatriene-8,9-diol","Norfloxacin","11-Dehydro-thromboxane B2","1,3,2-dioxaphosphepan-2-ium 2-oxide","PS(14:0/18:1(11Z))","NCGC00380753-01_C16H28O12_6-O-Isobutyryl-alpha-D-glucopyranosyl alpha-D-glucopyranoside","neg_1706","neg_1705","neg_1703","neg_1709","neg_1708","neg_1707","(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dien-1-yl]-1,5,6,7-tetrahydro-8H-isochromen-8-one","neg_1702","neg_1701","neg_1700","Carcinine","H-Ala-Asp-OH","5-Aminopentanoic acid","5'-Deoxy-5-fluorocytidine","(2S)-1-Methyl-2-phenylpyrrolidine","beta-Tocotrienol","Avermectin","2,4,6-Cycloheptatrien-1-one,2,3,4-trihydroxy-","4-Piperidinol, 4-ethynyl-1,2,5-trimethyl-","Desulfoglucotropeolin","Octadecenoic acid,10-hydroxy-","1,2,7,8-Octanetetrol","L-Sepiapterin","Maltose 6'-phosphate","ceratodictyol B","Crinine","2-Oxopiperidine-4-carboxylic acid","(1-Aminocycloheptyl)methanol","2E,8E-dodecadienoic acid","9-Hydroxypentadecanoic acid","Dispiro[furan-3(2H),2'(6'H)-naphthalene-6',2''-oxirane]-1',2(5'H)-dione,7'-(acetyloxy)-5-(3-furanyl)octahydro-3',4'a-dihydroxy-3'-methyl-5'-methylene-,(2'R,2''R,3'S,4'aR,5S,7'S,8'aR)- (9CI)","2,6-anhydro-1,5-dideoxyhex-5-enitol","N1-Methyl-4-pyridone-5-carboxamide","(6R,10S,11S,14S,26R)-(+)-29-acetoxy-14,15-dihydro-26-hydroxyspiroirida-15(28),16-dienal","Erythromycin D","Velvione","neg_2970","Niacin (Nicotinic acid)","6-heptenal","neg_1649","neg_1648","neg_2975","neg_1643","neg_2976","neg_1642","neg_1641","Ethenamine, 2-phenyl-","neg_1640","neg_1647","neg_2972","neg_1646","neg_2973","neg_1645","neg_1644","Dapdiamide C","Dapdiamide B","neg_1639","neg_1638","neg_1637","neg_2968","2(5H)-Furanone,3-[(8R,11R)-8,11-dihydroxy-11-[(2R,5R)-tetrahydro-5-[(1R,4Z)-1-hydroxy-4-heptadecen-1-yl]-2-furanyl]undecyl]-5-methyl-,(5S)-","alpha-1,5-L-Arabinobiose","neg_2964","neg_2966","neg_1630","neg_2967","neg_2960","neg_1636","neg_1635","neg_2962","neg_1634","neg_2963","neg_1633","neg_2990","neg_1661","Validone 7-phosphate","neg_1660","14beta-acetoxy-3beta-benzoyloxy-7beta,9alpha,15beta-trihydroxyjatropha-5E,11E-diene","neg_1665","neg_1664","neg_1663","neg_1662","neg_1669","neg_2994","neg_1668","neg_1667","neg_2996","neg_1666","neg_2981","neg_1650","neg_1659","2-Propenoic acid,3-phenyl-,(1S,2R,3aR,4aS,5E,8S,10aR,11R,11aR)-1,2,3,4,4a,7,8,9,10,10a,11,11a-dodecahydro-1,8,11-trihydroxy-2,4a,7,7,10a-pentamethyl-4-oxo-3aH-cyclooct[f]inden-3a-ylester, (E)- (9CI)","neg_1654","neg_2987","neg_1653","neg_1652","neg_1651","neg_1658","3-(chlorosulfonyl)-4-methoxybenzenesulfonyl fluoride","neg_1657","neg_1656","neg_1655","pos_4196","pos_4195","pos_4194","pos_4193","Taurocholate","pos_4192","pos_4191","pos_4199","neg_2939","neg_1607","neg_1606","Tyr Val","neg_1605","neg_1604","neg_2935","[1,1'-Bicyclohexyl]-4-amine,N-hydroxy-","neg_1609","neg_1608","neg_1603","8-Hydroxyoctanoate","neg_1602","neg_1601","neg_2930","neg_1600","pos_4187","pos_4186","3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate","pos_4185","pos_4183","5alpha-Hydroxyplucheinol","pos_4188","Hexa-2,4-dienol","neg_2924","neg_2925","neg_2926","neg_2927","pos_4190","pos_4175","pos_4172","pos_4171","pos_4170","Beta-Zearalenol","neg_1629","neg_1628","neg_1627","neg_1626","neg_2953","neg_1621","neg_2954","PYRIDINE, 2-FLUORO-6-(PHENYLMETHOXY)-","neg_1620","neg_2955","neg_1625","neg_2950","neg_1624","neg_2951","neg_1623","neg_1622","pos_4165","pos_5497","pos_5498","pos_5499","pos_4162","pos_4160","Adenine","pos_5490","pos_5492","pos_4169","pos_4168","pos_4167","pos_5495","Cortisone","neg_1618","neg_1617","neg_1616","neg_1615","neg_2946","neg_2947","neg_2948","neg_2949","neg_1619","neg_1610","neg_2944","neg_1614","neg_1613","neg_1612","neg_1611","pos_4154","pos_4153","pos_5487","pos_4152","pos_5488","pos_5489","pos_4150","pos_5480","Sinapyl aldehyde","pos_4159","pos_5481","pos_4158","pos_5482","pos_5483","pos_5484","pos_4155","pos_5485","pos_5475","pos_4141","pos_5477","pos_5478","pos_5479","pos_4148","pos_4147","pos_5471","pos_4146","pos_5472","pos_4145","pos_5473","(+-)-Epipestalotin","pos_4144","pos_5474","MG(18:1(9Z)/0:0/0:0)[rac]","(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA","pos_4132","pos_5464","pos_6795","pos_5465","pos_6796","pos_4130","pos_6797","pos_5467","pos_6798","pos_5468","pos_6799","pos_5469","pos_4138","pos_4137","pos_6790","pos_4136","pos_6791","pos_5461","pos_6792","pos_5462","pos_6793","Aspartyllysine","pos_4133","pos_5463","pos_6794","(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-yl)acetic acid","pos_4121","pos_5453","pos_6784","GDP-D-mannuronate","pos_4120","pos_5454","pos_6785","pos_5455","pos_6786","pos_5456","pos_5457","pos_5458","pos_4129","pos_4128","pos_4127","pos_4126","pos_4125","pos_6780","pos_4124","pos_5450","(2-{[3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium","pos_4123","pos_5451","pos_6782","pos_4122","pos_5452","pos_6783","neg_7","neg_3","neg_6","2-Hydroxyparaconate","neg_5","neg_2","neg_1","pos_5442","pos_6773","pos_5443","pos_6774","pos_5444","pos_6775","pos_5445","pos_6776","pos_5446","pos_6777","neg_1683","pos_5447","neg_1682","pos_5448","pos_6779","neg_1681","pos_5449","neg_1680","N-Cbz-3(S)-fluoropyrrolidine","pos_4116","pos_4113","pos_6770","pos_5440","pos_6771","pos_5441","pos_6772","pos_4119","neg_1687","neg_1686","neg_1685","neg_1684","neg_1689","neg_1688","pos_5431","pos_5432","pos_6763","pos_5433","pos_5434","pos_5435","pos_6766","neg_1672","pos_5436","pos_6767","neg_1671","pos_5437","pos_6768","neg_1670","pos_6769","pos_4106","pos_4105","pos_4104","pos_4103","pos_6760","Methyl jasmonate","pos_4100","pos_5430","trans-3-Hydroxy-L-proline","pos_4109","pos_4108","pos_5439","neg_1676","neg_1675","neg_1674","neg_1673","neg_1679","neg_1678","neg_1677","pos_5420","pos_6751","pos_5422","pos_6753","pos_6754","pos_5424","pos_6755","pos_6756","pos_5426","pos_5427","pos_6758","sec-hydroxyaeginetic acid","2-Isopropyl-1,4-hexadiene","pos_5428","pos_5429","PC(14:1(9Z)/20:1(11Z))","(6beta,7alpha,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide","pos_6740","neg_1690","pos_5410","pos_6741","pos_5411","pos_6742","pos_5412","pos_6743","pos_5413","pos_6744","neg_1694","pos_5414","pos_6745","pos_5415","pos_6746","Bergapten","pos_5416","pos_6747","6'''-Deamino-6'''-oxoneomycin C","neg_1691","pos_5417","pos_6748","neg_1698","pos_5418","neg_1697","neg_1696","neg_1695","neg_1699","pos_7821","pos_870","pos_7820","pos_871","pos_7822","pos_7825","pos_7824","pos_876","pos_877","pos_878","pos_879","pos_872","pos_873","pos_874","26-O-beta-glucopyranosyl-(5beta,25S)-furost-20(22)-ene-3beta,26-diol-3-O-beta-xylopyranosyl(1->4)-[alpha-arabinopyranosyl(1->6)]-beta-glucopyranoside","pos_875","pos_7827","pos_7826","pos_7829","pos_7828","7-Hydroxy-beta-carboline-1-propionic acid","pos_7810","pos_7812","pos_7811","Asterinin D","pos_865","pos_866","pos_867","[(2R,3S,4R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] hydrogen phosphate","pos_868","pos_861","pos_862","pos_863","pos_869","(2R)-2-Hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]henicosanamide","pos_7816","pos_7815","pos_7818","pos_7817","Neopterin","pos_7819","pos_890","pos_891","pos_892","pos_893","pos_7801","pos_7803","pos_7802","pos_898","pos_899","8H-Cyclopentacyclododecen-8-one,6,13,13a-tris(acetyloxy)-3-(benzoyloxy)-1,2,3,3a,6,7,9,12,13,13a-decahydro-2,5,9,9,12-pentamethyl-,(2R,3S,3aS,4E,6R,10E,12S,13R,13aR)-","N2-Succinyl-L-ornithine","(5R)-5-(But-2-en-2-yl)-2-methylcyclohex-2-en-1-one","pos_896","Cona-1,4-dienin-3-one,11-hydroxy-, (11a)-(9CI)","1(2H)-Naphthalenone,3,4-dihydro-4,8-dihydroxy-6-methoxy-3-(2-oxopropyl)-, (3R,4R)-rel-(+)-","pos_7805","5-Hydroxymethyl-2-furaldehyde","pos_7804","pos_7807","pos_7806","pos_7809","pos_7808","L-proline, 1-(cyanomethyl)-5-oxo-(9ci)","pos_880","pos_881","pos_882","pos_887","pos_888","pos_889","b-D-Glucopyranosiduronic acid,17-oxoestra-1,3,5(10)-trien-3-yl","pos_883","pos_884","pos_885","pos_886","4-Amino-5-hydroxymethyl-2-methylpyrimidine","DG(12:0/16:1(9Z)/0:0)","2-Butenoic acid, 3-methyl-, (1S,2S,3Z,4R,6S)-3-(cyanomethylene)-4-(β-D-glucopyranosyloxy)-2,6-dihydroxycyclohexyl ester","5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(alpha-L-rhamnopyranosyloxy)-4H-chromen-3-yl beta-D-glucopyranosyl-(1->-2)-6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->-2)-beta-D-glucopyranoside","pos_832","3alpha,7alpha-Dihydroxy-5beta-cholestane","pos_833","pos_834","plakortolide M","pos_835","pos_830","pos_831","104-2","Methanone,(2,4-dihydroxyphenyl)(4-fluorophenyl)-","pos_836","pos_837","Imazaquin","pos_838","pos_839","pos_821","pos_822","pos_823","pos_824","caudatin 3-O-beta-cymaropyranoside","pos_829","24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oicacid, 3,21,22-trihydroxy-9,13,15-trimethyl-2-oxo-, methyl ester, (9b,13a,20a,21b,22b)-","pos_825","pos_826","Erythrartine","1-Deoxy-11-oxopentalenate","BMS-536924","pos_854","pos_855","pos_852","5-N-Acetyl-7-N-(D-alanyl)-legionaminic acid","18-Norpregn-4-ene-3,20-dione,13-(2-propen-1-yl)-","pos_858","pos_859","Lasiocoryin","pos_843","pos_844","pos_845","3beta-O-propionyl-5alpha,10beta,14beta-tri-O-acetyl-8beta-O-nicotinoylcyclomyrsinol","pos_841","pos_842","pos_848","pos_849","Nicotinate D-ribonucleotide","Acetryptine","4-Aminobutyraldehyde","Oroxylin A 7-O-beta-D-glucuronide methyl ester","3-Cyclopentene-1-aceticacid, a-amino-2-hydroxy-, (aS,1S,2S)-","12-Oxo-9(Z)-dodecenoic acid","2(3H)-Furanone,dihydro-4-[1-hydroxy-4-(hydroxymethyl)-6-(3,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl)-3-hexenyl]-(9CI)","Viscosin","(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]","Vicine","2'-hydroxyzaeralanol","Cyclic dehypoxanthine futalosine","Myriocin","8-(2-Methylpropenoyl),13-Ac-8,9,13-Trihydroxy-1-oxo-4,7(11)-germacradien-12,6-olide","Uralsaponin S","(S)-11,12,13-Trinor-7-calamenone","Phenylpropanoate","1,4-Ipomeadiol","cyanopeptolin 1020","Rosifoliol","Apramycin","(-)-cis-piperitol","2H-Pyran-2-one,6-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-3,6-dihydroxy-4-(phosphonooxy)-1,7,9-decatrien-1-yl]-5-ethyl-5,6-dihydro-,(5S,6S)-","Neoacrimarine E","[(25R)-Spirost-5-en-3β-yl]4-O-β-D-glucopyranosyl-6-deoxy-α-L-mannopyranoside","UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine","Sarcosine","(2S)-2-amino-3-(2R)-oxolan-2-ylpropanoic acid","Solatuberenol A","Geldanamycin","L-xylo-L-manno-a-D-gluco-L-ribo-a-L-gluco-D-glycero-3,13,29-Triacontatriulo-13,16-furanose-3,7:29,25-dipyranosonicacid, 9,13:17,20:21,24-trianhydro-4,8,10,12,14,18,19,22,23,26,28,30-dodecadeoxy-4,12,14,26,28-pentamethyl-6,16-di-C-methyl-5,6,11,15-tetra-O-methyl-27-O-[(2R,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl]-,(29S)- (9CI)","1beta-hydroperoxy-3beta,4beta-dihydroxygermacra-5E,10(14)-diene","Myristoleic acid","Gnidimacrin, 18-de(benzoyloxy)-","2,8-quinolinediol","pos_5192","pos_5193","pos_5195","pos_5196","pos_5197","pos_5198","pos_5199","neg_1994","neg_1993","pos_5189","Saponin G","pos_5181","pos_5182","pos_5183","pos_5184","pos_5185","pos_5186","pos_5187","pos_5188","2',5'-Dideoxyadenosine","pos_5190","2-(1',5'-heptadienyl)-3,6-dihydroxy-5-(3\"-methyl-2\"-butenyl)benzaldehyde","pos_5178","pos_5179","pos_5170","pos_5171","pos_5172","yadanzioside J","pos_5175","pos_5176","pos_5177","pos_5180","4-hydroperoxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol","Didemnin A (9CI)","pos_5167","pos_6498","pos_5168","pos_6499","pos_5169","3,4,2',4'-tetrahydroxy-3'-geranyldihydrochalcone","dihydrosiphonarin B","pos_6490","Fungichromin","pos_5160","pos_6491","pos_5161","pos_6492","pos_5162","pos_6493","13,14-dihydro-15-keto-tetranor PGF1β","pos_5163","pos_6494","pos_5164","pos_6495","pos_6496","pos_5166","pos_6497","neg_1967","IDP","neg_1962","neg_1961","neg_1960","cyclo-(L-Ile-L-Leu-L-Leu-L-Leu-L-Leu)","neg_1965","3-[(4R)-4-Hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate","pos_5156","pos_6487","pos_6488","pos_5158","pos_6489","pos_5159","2(1H)-Pyrimidinone, 1-b-D-arabinofuranosyl-4-(4-morpholinyl)-","N-Acetyldemethylphosphinothricin tripeptide","pos_6480","pos_6481","pos_5151","pos_6482","pos_6483","Momordol","Aconitan-15-one,14-(benzoyloxy)-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-,(1a,3a,6a,14a,16a)-","pos_5153","pos_6484","(2R,3E)-2-hydroxy-N-[(2S,3R,4E,8E)-1-beta-D-glucopyranosyloxy-3-hydroxy-9-methylpentadeca-4,8-dien-2-yl]nonadec-3-enamide","pos_6485","crosstide","pos_6486","neg_1956","neg_1954","pos_5145","pos_5146","pos_6477","pos_5147","pos_6478","pos_5148","pos_6479","pos_5149","neg_1980","pos_6470","pos_5140","pos_6472","pos_6473","pos_5143","pos_6474","pos_5144","neg_1989","Cyclo[2,3-didehydroalanyl-D-alanyl-L-arginyl-D-b-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoyl-D-g-glutamyl]","1-Cyano-2-hydroxy-3-butene","ethyl 9-(3,5-dimethylfuran-2-yl)nonanoate","2-[[5-hydroxy-3-(2-hydroxyethylamino)-2,5-bis(hydroxymethyl)cyclohex-2-en-1-ylidene]amino]acetic acid","neg_1985","pos_5134","pos_7796","pos_5136","pos_7799","pos_5137","pos_7798","pos_5138","pos_6469","pos_5139","Glycine, N-b-D-glucopyranosyl-,(2S,3R,4S,5S)-tetrahydro-4-methoxy-5-methyl-2-[(1E,3E,5E)-1-methyl-1,3,5-heptatrienyl]-2H-pyran-3-ylester (9CI)","pos_7791","pos_6460","pos_7790","pos_5130","pos_6461","pos_7793","pos_6462","pos_7792","pos_5132","pos_6463","pos_7795","pos_5133","pos_7794","neg_1973","neg_1971","Myriocin-12-en","neg_1975","Terpendole E","pos_5123","pos_6454","pos_7786","pos_5124","pos_6455","pos_7785","pos_6456","pos_7788","pos_6457","pos_7787","Terpendole I","pos_6458","pos_6459","Terpendole K","pos_910","pos_7780","pos_912","pos_5120","pos_7781","pos_6452","pos_7784","pos_7783","pos_917","pos_918","pos_919","pos_913","pos_914","pos_916","1-Buten-3-yne, 2-methoxy-","pos_5112","pos_6443","pos_7775","pos_6444","pos_7774","pos_6445","pos_7777","pos_5115","pos_6446","pos_5116","pos_6447","pos_5117","pos_6448","pos_5118","pos_900","pos_901","pos_6440","pos_7770","pos_5110","pos_6441","pos_5111","pos_6442","pos_7772","pos_906","pos_907","pos_908","Tetrahydropentoxyline","pos_902","pos_903","pos_904","pos_905","cytospolide K","N-Acetyldemethylphosphinothricin","cytospolide I","pos_6432","pos_7764","pos_5102","pos_6433","pos_7763","pos_5103","pos_7766","pos_6435","pos_7765","pos_5105","pos_6436","pos_7768","2,3-Dinor-8-iso prostaglandin F1alpha","pos_5106","pos_6437","pos_7767","pos_5107","pos_6438","pos_5108","Stizolobate","pos_6439","pos_7769","Syringotoxin B","pos_934","pos_7760","pos_7762","pos_5100","pos_6431","pos_7761","pos_930","pos_939","pos_935","pos_936","pos_938","pos_6421","pos_6422","pos_7752","pos_6423","pos_7755","pos_6424","pos_7754","pos_6425","pos_6426","pos_7756","pos_6427","pos_6428","pos_920","pos_921","pos_922","pos_923","pos_7751","pos_7750","pos_928","pos_929","pos_925","pos_926","pos_927","pos_6429","pos_6410","pos_7742","pos_6411","Anhydrocinnzeylamine","pos_6412","pos_7744","pos_6413","pos_7743","pos_6414","pos_6415","pos_7745","pos_6416","pos_7748","pos_7747","pos_7740","Variecolol","7-Deoxyloganetin","pos_6418","pos_6419","pos_7749","Lysyl-Proline","pos_6400","pos_7730","pos_6402","pos_7732","Syringic acid methyl ester 4-O-beta-D-apiofuranosyl-(1->2)-beta-D-glucopyranoside","pos_6404","pos_7734","pos_6405","all-trans-4-Oxoretinoic acid","pos_6406","IMP","1,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-4-yl beta-D-glucopyranoside","Phyllanthin","pos_7739","pos_6408","2-Octyl-1,3-cyclotetradecanedione","pos_7738","pos_6409","pos_7720","pos_7722","pos_7721","pos_7724","pos_7723","pos_7726","pos_7725","b-D-Glucopyranosiduronic acid, (3b)-28-(b-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-b-D-galactopyranosyl-","2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-hydroxy-4-[2-[(4-hydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4R)- (9CI)","pos_7728","pos_7727","(+)-dihydroantirhine","pos_7729","pos_7711","N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole","pos_7713","pos_7712","pos_7715","5-O-(3-carboxypropionyl)-4-oxo-4,6,7,8,9,10,11,12,13,14,16-undecadeoxy-D-glycero-D-glycero-(E)-2-hexadecenono-1,15-lactone","pos_7714","3-Hydroxy-cis-5-tetradecenoylcarnitine","pos_7716","pos_7719","pos_7718","pos_7940","Validoxylamine A 7'-phosphate","pos_990","pos_6610","pos_7942","pos_991","pos_6611","pos_992","pos_6612","pos_7944","pos_6613","pos_7943","pos_6614","pos_6615","pos_7945","pos_997","pos_998","15(S)-HpEDE","pos_999","pos_993","pos_994","[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] acetate","pos_6616","pos_7948","pos_7947","pos_6618","pos_6619","pos_7949","pos_7931","pos_980","pos_6600","pos_7930","pos_981","pos_6601","pos_6602","pos_7932","pos_6603","pos_7935","pos_6604","pos_7934","pos_986","pos_987","7S,8S-DiHOTrE","pos_988","pos_989","pos_982","pos_6605","pos_7937","pos_6606","pos_7936","pos_6607","pos_7939","pos_6608","pos_7938","pos_6609","pos_7920","pos_7921","pos_7924","isopropyl beta-D-galactopyranoside","(14E)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-[(2E)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,4,6-trideoxy-3-(dimethylamino)hexopyranoside","pos_7926","pos_7925","pos_7928","pos_7927","kaempferol 3-O-(2G-xylosylrutinoside)-7-O-glucoside","pos_7911","pos_7910","pos_7912","4-Fluorocyclohexadiene-cis,cis-1,2-diol","Validamine 7-phosphate","Trans-4-Hydroxy-L-proline","Caryophyllene epoxide","pos_7915","pos_7917","pos_7916","pos_7919","pos_7918","(2R,3S)-3-methylpiperidine-2-carboxylic acid","3-Hydroxyisovalerate","pos_7900","pos_7902","pos_7901","pos_953","pos_954","pos_955","Moxifloxacin","pos_956","pos_950","L-Histidinal","3-Cyclopropyl-5-methylidene-1,3-oxazolidin-2-one","4,4,10beta-Trimethyl-trans-decal-3beta-ol, (+)-","pos_957","pos_959","Ketohakonanol","pos_7904","pos_7903","pos_7905","pos_7908","pos_7907","pos_7909","Palmitoyl N-Isopropylamide","2H-Oxecin-2-one,3,4,5,8,9,10-hexahydro-4,5,8-trihydroxy-10-methyl-, (4S,5S,6E,8S,10R)-","pos_943","pos_944","pos_945","pos_940","pos_941","pos_946","pos_947","pos_948","pos_949","2-(4'-Methylthio)butylmalic acid","Decanoic acid","pos_970","Fumigaclavine C","pos_975","pos_976","pos_977","pos_971","pos_972","pos_973","pos_974","5-Hexen-3-yn-1-ol","pos_964","pos_966","2beta-hydroxy-6-p-hydroxybenzoyllancerodiol","pos_962","pos_963","pos_968","decan-1-ol","neg_1925","neg_1924","Pseudostellarin D (9CI)","3-Decylidenedihydro-4-hydroxy-5-methylene-2(3H)-furanone; (3Z,4S)-form","neg_1922","sarmentol A 3-O-beta-D-glucopyranosyl-9-O-beta-D-xylopyranoside","Pro Ser Val Lys","cyclo-(Pro-Gly-Leu-Pro-Tyr-Ala-Asn)","neg_1913","neg_1912","Epothilone I1","neg_1916","neg_1911","neg_1910","(2Z)-N-hydroxy-2-(5-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)-N-[2-(3H-imidazol-4-yl)ethyl]thiazolidine-4-carboxamide","neg_1946","neg_1945","Epothilone H1","neg_1949","neg_1940","2,4-Nonadien-1-ol","neg_1943","neg_1937","neg_1935","1-Oxaspiro[4.5]dec-7-ene, 2,10,10-trimethyl-6-methylene-, (2R,5R)-rel-","4-Amino-1,1,3-trimethylindane","neg_1931","cis-(Homo)2-aconitate","3-(2-Hydroxyphenyl)propanoate","radianspene L","Norajmaline","Grayanotoxane-3,5,6,7,10,14,16-heptol, 6-acetate 14-propanoate, (3β,6β,7α,14R)- (9CI)","Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9S)-","porpoisamide A","Mogroside I E1","Larrein","neg_1902","neg_1905","neg_1900","9,15-Tetracosadienoic acid, (9Z,15Z)-","(1R,5S)-2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl beta-D-glucopyranoside","Oleoyl Ethyl Amide","kapakahine B","3-Ethylpyridine","Versicoside","(1'R,2S,4S)-2-(1-Hydroxy-6-methylheptyl)-4-hydroxymethylbutanolide","D-Streptamine,O-3-deoxy-4-C-methyl-3-(methylamino)-b-L-","2-hydroxy-2-methylcyclohexan-1-one","neg_1885","neg_1883","neg_1889","neg_1888","Aloenin","neg_1886","neg_1870","neg_1878","3-Hydroxyaminophenol","Dehydrophytosphingosine (not validated) - 2H","12-OPDA","5-Hydroxyindol-2-carboxylic acid","pos_5299","pos_5294","pos_5295","pos_5296","pos_5298","Fumarate","neg_1896","neg_1895","neg_1898","neg_1897","pos_5288","pos_5289","4-Carboxy-4-hydroxy-2-oxoadipate","pos_5283","pos_5284","pos_5285","pos_5287","neg_1847","neg_1846","pos_5290","neg_1844","pos_5278","pos_5270","pos_5271","pos_5272","turreanone","pos_5275","pos_5276","neg_1838","neg_1837","9-Hexadecenoylcarnitine","neg_1839","neg_1830","pos_5266","pos_6597","pos_5267","pos_6598","pos_6599","pos_5269","pos_6590","pos_5260","pos_5261","pos_5262","pos_6593","pos_5263","pos_5264","pos_6595","pos_5265","pos_6596","neg_1869","neg_1865","neg_1864","pos_6586","6-hydroxyscytophycin B","pos_6587","pos_6588","pos_6589","pos_5259","3-Deoxy-D-manno-octulosonate 8-phosphate","pos_6580","pos_5250","pos_6581","pos_5251","pos_5252","pos_6583","pos_6584","pos_6585","neg_1859","neg_1858","neg_1857","neg_1852","neg_1851","Fridamycin E","neg_1855","neg_1854","pos_5244","pos_5245","pos_6576","pos_5246","pos_6577","pos_5247","pos_5248","pos_6579","pos_5249","2'-Deamino-2'-hydroxyparomamine","1-(acetyloxy)-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,2,3,3a,4,5,8,8a-octahydroazulene-4,8-diyl (2E,2'E)bis(2-methylbut-2-enoate)","D-Alanyl-D-serine","pos_5240","pos_6571","pos_6572","pos_5242","pos_6573","pos_5243","(3R,5S,6S,7S)-3-{(2S,3S,5S)-5-[(3S,4S,6R)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]hept-1-yl]-3,5-dimethyltetrahydrofuran-2-yl}-7-[(2R,3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyltetrahydro-2H-pyran-2-yl]-6-hydroxy-5-methyloctan-4-one (non-preferred","pos_5233","pos_6564","pos_7896","pos_5234","pos_6565","pos_7895","pos_7898","pos_6567","pos_7897","pos_5237","pos_6568","pos_5238","pos_6569","pos_7899","pos_5239","pos_7890","pos_7892","pos_5230","pos_6561","pos_5231","pos_6562","pos_7894","pos_6563","N-Hydroxynorcocaine","pos_6553","pos_7885","pos_5223","pos_6554","pos_7884","pos_5224","pos_6555","pos_7887","pos_5225","pos_6556","pos_7886","pos_6557","pos_7889","pos_5227","pos_6558","pos_7888","pos_5228","pos_6559","pos_5229","L-Threonate","5-Hydroxyectoine","pos_7881","pos_6550","pos_7880","pos_5220","pos_7883","pos_5221","pos_7882","(3''S,4''R)-eurypamide A","(1R)-3-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethylcyclohexyl]-1-methylpropyl β-D-glucopyranoside","pos_6542","pos_7874","pos_5212","pos_7873","pos_5213","pos_5214","pos_6545","pos_5215","pos_6546","pos_7878","pos_5216","pos_6547","pos_7877","pos_5217","pos_6548","pos_5218","pos_6549","pos_7879","Propionyladenylate","pos_7870","pos_6540","pos_7872","pos_6541","pos_7871","Campest-4-en-3beta-ol","pos_5219","pos_5200","pos_6531","pos_7863","pos_5201","pos_7862","pos_5202","pos_6533","pos_6534","pos_6535","pos_7867","pos_6536","pos_7866","pos_5206","pos_7869","pos_5207","pos_7868","pos_7861","pos_6530","pos_7860","3-(2,5-dimethoxyphenyl)propanoic acid","pos_5208","pos_6539","pos_5209","Docosanedioate","pos_6520","pos_7852","pos_6521","pos_6522","pos_7854","pos_6523","pos_7853","pos_6524","pos_6525","pos_7855","pos_6526","pos_7858","pos_6527","pos_7857","Benzaldehyde","pos_7850","pos_6528","pos_6529","pos_7859","pos_7841","pos_6510","pos_7840","pos_6511","pos_6512","pos_7842","6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate","pos_6513","pos_7845","pos_6514","pos_7844","pos_6515","pos_7847","pos_7846","pos_6517","pos_6518","pos_7848","2,4-Dodecadienamide,10-hydroxy-N-[2-hydroxy-1-[[(10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino]carbonyl]propyl]-(9CI)","pos_6500","pos_7832","pos_6501","pos_6502","pos_7834","pos_6503","pos_7833","pos_6504","pos_7836","pos_6505","LysoPE 18-4","pos_6506","pos_6507","3-(1-Carboxyvinyloxy)anthranilate","pos_6508","pos_6509","pos_7839","DL-2-Aminooctanoic acid","Nor-psi-tropine","10beta,14beta-Dihydroxytaxa-4(20),11-dien-5alpha-yl acetate","5-Oxoavermectin ''1b'' aglycone","2-Hydroxy-7-hydroxymethylchromene-2-carboxylate","3,5-Bis(3-methoxy-4-hydroxyphenyl)-2,3-dihydro-2(1H)-pyridinone","1-Monostearin","Lupinine","13(S)-HpODE","2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid","7-Dehydrodesmosterol","6-Methylquinoline","3-(4,8,12-trimethyl-tridecyl)-furan","Piptocarphin C","16-Oxopalmitate","Pregn-7-en-4-ol,21-[3,4-dihydro-4-(1-methylethylidene)-2H-pyrrol-5-yl]-3-(dimethylamino)-20-methyl-,(3b,4b,5a,20R)- (9CI)","1,6-Dioxaspiro[4.5]decan-2-methanol","gamma-Glutamyltyramine","(3S,6R,7R,8R)-3-Hydroxy-8--helianga-1(10),5,11(13)-trien-6,12-olide-1","neg_1395","verbesinoside D","15,16-Dimethyltriacontanedioic acid","L-gluco-Non-8-enonicacid,3,7-anhydro-2,4,8,9-tetradeoxy-9-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-3,6-dihydro-5-methyl-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl]-3-methylcyclopropyl]-,(8E)-","Furostane base -2H + O-Hex","N-Acetylpuromycin","11-Ethyl-2,24-dihydroxy-10,26-dimethyl-21,26-diazatetracyclo[23.2.1.08,15.09,13]octacosa-1,3,5,16,18-pentaene-20,27,28-trione","pos_8097","pos_8096","pos_8099","pos_8098","1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine","11-hydroxyhexadecanoic acid","Dihydroactinidiolide","pos_8086","pos_8085","pos_8088","pos_8087","pos_8091","pos_8090","pos_8093","pos_8092","pos_8095","D-(-)-Lyxose","pos_8094","Solacaproin","pos_8075","pos_8074","N-Butyryl-L-homoserine lactone","pos_8077","Oxaloacetate","pos_8076","pos_8079","Hydantoin-5-propionic acid","pos_8078","pos_8080","pos_8082","pos_8081","pos_8084","pos_8083","Pinosylvin","4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate","Cyclocrassostreaxanthin A","pos_8064","pos_8063","pos_8066","pos_8065","pos_8069","12-[(2S,5S,6S)-5-hydroxy-1,6-dimethylpiperidin-2-yl]dodecan-2-one","pos_8071","pos_8070","pos_8073","pos_8072","Brasilinolide a","pos_8052","pos_8055","pos_8054","pos_8057","pos_8056","pos_8059","pos_8060","pos_8049","(2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone","pos_8042","pos_8044","pos_8043","pos_8046","pos_8048","pos_8047","pos_8051","pos_8050","pos_8039","pos_8038","pos_8031","beilschmiedin","pos_8032","pos_8035","pos_8034","pos_8037","pos_8036","6,10-dimethyl-9-methylene-undec-5E-en-2-one","3-Methyl-2,3-dihydrofuran","(25S)-26-[(beta-D-glucopyranosyl)oxy]furosta-5,20(22)-dien-3beta-yl O-alpha-L-rhamnopyranosyl-(1->2)-O-[O-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)]-beta-D-glucopyranoside","pos_8028","pos_8027","pos_8029","pos_8020","pos_8021","pos_8023","pos_8026","pos_8025","2,4-dihydro-4-(beta-D-ribofuranosyl)-1,2,4(3H)-triazol-3-one","1-Phenyl-2-pentanol","1301137-59-6","16-Methoxy-2,3-dihydro-3-hydroxytabersonine","pos_8016","pos_8019","pos_8018","Bufa-4,20,22-trienolide,3-[(O-b-D-glucopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®4)-6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-, (3b)- (9CI)","pos_8011","pos_8013","pos_8012","pos_8015","pos_8014","1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one","pos_8006","pos_8005","pos_8008","pos_8007","pos_8009","Thymine","5'-(aminoiminomethyl)amino-5'-deoxyadenosine dihydrogen sulfate","Lucialdehyde B","pos_8000","pos_8002","pos_8001","pos_8004","pos_8003","(6E)-oct-6-enoic acid","Condurango glycoside A","neg_2616","neg_2619","neg_129","neg_126","neg_3944","neg_2613","neg_2615","neg_122","neg_3940","neg_120","neg_121","neg_140","Pyridoxal","neg_141","9,8,14-[2]Buten[1]yl[4]ylideneanthra[1,2-b]benz[f]azocine-5,6,20-trione,8,9,14,15-tetrahydro-1,4,6,8,17,19-hexahydroxy-18-methyl-, (8R,9S,14S,17S)-(9CI)","Salicin","neg_3936","neg_3937","neg_2606","neg_139","neg_2601","neg_137","neg_138","4H-Pyran-4-one,3-ethyl-6-methoxy-5-methyl-2-[2-[(3E)-3-methyl-4-phenyl-3-buten-1-yl]-4-oxazolyl]-","neg_135","neg_3935","neg_2604","neg_136","neg_133","(-)-13alpha-Hydroxymultiflorine","neg_134","neg_3930","neg_131","neg_3931","neg_132","neg_151","(6Z,9R,10E,12Z,15Z)-1-(2',4',6'-trihydroxyphenyl)-9-hydroxyoctadeca-6,10,12,15-tetraen-1-one","neg_152","neg_150","neg_1308","neg_1307","neg_3969","neg_2638","3-(4-Isopropylphenyl)propanal","neg_1302","neg_148","neg_1301","neg_149","(S)-Spinacine","(1?,2E,4S,7E,11E,14?)-2,7,11-cembratriene-1,4,14-triol","neg_3967","neg_1300","neg_146","neg_2637","neg_147","neg_3961","neg_1306","neg_144","neg_145","neg_142","neg_2633","neg_1303","neg_143","neg_162","neg_163","neg_160","Dopamine","neg_161","3-O-Methyl-L-DOPA","Acetamide,N-[(1R,2S,3R)-3-[(1E,3Z,5E,9R,10R,11E,13E,14aR,16aR,17S,19S,20aR,20bR)-17-[(aminocarbonyl)oxy]-9,10,14a,16a,17,18,19,20,20a,20b-decahydro-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-7H-naphth[2,1-h]oxacyclohexadecin-9-yl]-2-hydroxy-1-methylbutyl]-","(2S,3S)-3-methyl-2-(methylamino)pentanoic acid","neg_2627","neg_3959","neg_2628","neg_159","9(10H)-Acridinone,3-[(3,7-dimethyl-2,6-octadienyl)oxy]-1-hydroxy-4-methoxy-10-methyl-, (E)- (9CI)","neg_3955","neg_2624","neg_2625","neg_157","neg_158","neg_3950","neg_155","neg_3951","neg_156","neg_153","neg_173","neg_174","neg_171","neg_172","neg_170","Azithromycin","Creatine","2-Cyclopenten-1-one, 3-(1,3-butadiynyl)-4-hydroxy-, (4S)- (9CI)","Pentadecanoic acid,2-hydroxy-","neg_3907","neg_3909","Tetradecenoylcarnitine","neg_3903","neg_3904","Ethyl 10-iodostearate","2,5-Difluoro-1,4-benzoquinone","neg_3901","neg_3902","neg_169","neg_166","minutissamide A","neg_167","neg_164","neg_165","neg_184","neg_185","neg_182","neg_183","neg_181","Aerobactin","Stylostatin 1","2-ISOPRENYL-3-HYDROXY-5-METHYL-a-PYRONE","neg_179","gamma-Glutamyl-gamma-aminobutyraldehyde","neg_177","neg_178","Gluconolactone","neg_175","neg_176","neg_195","neg_196","neg_193","neg_194","neg_191","20-O-Methyl-19-chloroproansamitocin","neg_192","neg_190","R-(-)-Mandelic acid","neg_3926","neg_3921","neg_3923","neg_3924","neg_188","neg_189","neg_186","neg_3920","neg_187","Kukulkanin B","Omeprazole","neg_3918","neg_3915","Myxovirescin E","neg_3911","neg_3912","neg_199","1,2-dimethyl-9H-Carbazol-3-ol","neg_197","dermacozine F","neg_198","neg_2693","neg_2694","5-O-beta-D-Mycaminosyltylactone","Adenosine 3',5'-diphosphate","neg_1368","neg_1367","neg_1366","neg_1365","neg_2696","neg_2697","neg_2699","Dopaxanthin quinone","(22R,24S)-22,25-Epoxy-24-methyl-3α,11β,20β-furostanetriol","neg_1353","neg_1351","neg_1350","Cyclodeca[b]furan-2(3H)-one,3a,4,5,6,7,8,9,11a-octahydro-7-hydroxy-10-methyl-3,6-bis(methylene)-,(3aS,7R,10E,11aR)-","neg_2689","neg_1357","neg_1355","neg_1354","neg_2686","NONIC ACID","neg_1381","neg_1385","neg_1384","neg_1383","Cyclo[N-methyl-L-alanyl-N-methyl-L-valyl-N-methyl-L-valyl-(2S)-2-hydroxy-3-methylbutanoyl-L-prolyl-L-prolyl-L-valyl-(3R)-3-hydroxy-2,2-dimethyloctanoyl-L-isoleucyl]","Demethyldecarbamoylnovobiocin","neg_1388","neg_1371","neg_1370","neg_1375","neg_1374","neg_1373","neg_1372","3,5,7,9,11,13-Tetradecahexaenoicacid,14-[(2R,3R,4S)-3,4-dihydro-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,5H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyl-,(2Z,3E,5E,7E,9E,11E,13E)-rel-","neg_1379","neg_1378","(R)-3-METHYL-5-PROPYL-CYCLOHEX-2-ENONE","neg_1377","neg_1376","2-TETRADECANONE, 14-[(2S,5R,6R)-5-(ACETYLOXY)-6-METHYL-2-PIPERIDINYL]-","neg_1320","Methylnoradrenaline","(Z)-6-[16-nonadecenyl]salicylic acid","L-Isoleucine","Tinospinoside C","neg_1329","neg_1324","neg_3989","neg_2658","neg_1322","neg_2659","neg_1321","neg_3983","neg_1328","neg_2653","neg_2654","neg_1326","neg_2655","neg_1325","(R)-alpha-terpinyl [alpha-L-(2-O-galloyl)arabinofuranosyl]-(1->6)-beta-D-glucopyranoside","neg_3971","Acacetin","neg_1319","neg_1318","Pentalenolactone F","neg_2645","neg_1313","neg_1312","neg_1311","neg_1317","neg_3974","neg_2643","neg_1315","neg_2644","neg_1314","neg_2672","Gemcitabine","neg_1342","neg_1341","neg_1340","neg_108","neg_106","neg_107","neg_104","neg_1346","neg_105","neg_102","neg_1344","neg_103","neg_1343","neg_2674","neg_100","neg_101","neg_1349","neg_3990","neg_3991","neg_2660","(3z,5r,6z,8s,9z,13s,14r)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one","neg_3993","neg_2662","neg_1331","neg_1330","Arecaidine","Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl","(3R,4S,6R,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol","neg_119","neg_117","neg_118","neg_2667","neg_115","neg_1335","neg_2668","neg_116","neg_1334","neg_113","neg_1333","neg_114","neg_1332","loniphenyruviridoside D","neg_111","neg_1339","neg_2664","neg_112","neg_1338","neg_3996","neg_1337","neg_3997","Desotamide","neg_110","neg_1336","(5Z)-5-[(6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one","IPC 18:0;3/22:0;2","IPC 18:0;3/22:0;0","4-Hydroxymethyl-3-methyl-oxazolidin-2-one","4,6-difluoro-1H-indole","p-Acetaminobenzaldehyde","docos-2t-en-1-ol","(2S,3R,4S,5S,6R)-6-methyltetrahydro-2H-pyran-2,3,4,5-tetraol","Glucopyranuronamide, 1-(3-aminoureido)-1-deoxy- (8CI)","L-Proline","Hercynine","(2R)-6-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dien-1-yl]-2,3-dihydro-4H-pyran-4-one","(+)-Dihydro-alpha-ionon","L-Asparagine","(1R)-cyclohex-2-en-1-ol","cis-1,2-Dihydrobenzene-1,2-diol","Quercetin 3-O-arabinoside","Linatine","neg_1286","Ganoderal A","(+-)-threo-9,10-dihydroxy-hexadecanoic acid","5-Aza-2'-deoxycytidine","neg_1288","Deapioplatycodin D","Hexadecanedioic acid","6alpha,7alpha-epoxy-5beta-hydroxy-9,13,14-ortho-[(2E,4E)-deca-2,4-dien-1-yl]-resiniferonol-12beta-yl propionate","calicogorgin A","Spisulosine","lehualide H","octahydro-2H-quinolizine-1-carboxylic acid","(1R)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile","PE(16_0e_12-HETE)","Diacetylmonoxime","Olean-12-en-28-oicacid, 3-hydroxy-22-[(2-methyl-1-oxo-2-butenyl)oxy]-, [3b,22b(Z)]- (9CI)","(R)-3-Amino-2-methylpropanoate","(20R)-22,26-Epoxylanosta-9(11),24-diene-3,26-dione","neg_1291","neg_1298","4-(beta-Acetylaminoethyl)imidazole","neg_1297","neg_1296","neg_1295","neg_1290","Cycloheximide","6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide","neg_1299","pos_8197","2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-beta-D-glucopyranoside","pos_8199","3,3',5,5'-tetramethoxy-8,4'-oxyneolignan-4,9,9-triol 4-beta-D-glucopyranoside","4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde","Scytalone","pos_8185","pos_8184","pos_8187","2,4-Decadienamide,N-[(1S,2R)-2-hydroxy-1-[[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]carbonyl]propyl]-9-methyl-,(2E,4E)- (9CI)","pos_8186","pos_8189","pos_8188","2-ethylfuran","pos_8190","pos_8194","N-Formyl-L-aspartate","pos_8193","3beta-[beta-D-cymapyranosyl-(1->4)-beta-D-6-thevetopyranosyl-(1->4)-beta-D-cymaropyranosyl-(1->4)-beta-D-cymapyranosyloxy]-12beta-tigloyloxy-14beta-hydroxypregn-5-en-20-one","1,5-Undecadien-3-ol,(3S,5Z)-","Formyl-5-hydroxykynurenamine","pos_8173","pos_8178","pos_8181","pos_8183","pos_8182","cleistanone","(3R,5R,6S,9R)-6.9-epoxyionane-3,5-diol","2,4-Cyclohexadien-1-one, 3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-(1-methylethenyl)cyclohexyl]-6,6-bis(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxobutyl)-","Encecalin","Cholestan-3-ol,7,7-difluoro-, (3b,5a)- (9CI)","pos_8162","pos_8165","pos_8164","pos_8166","pos_8168","pos_8170","(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate","8(R)-HPETE","pos_8159","pos_8152","pos_8151","Pisumsaponin II","pos_8156","pos_8155","pos_8158","pos_8157","4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone","Zeinoxanthin","4-Octylphenol","2-nonanone","pos_8161","2',3'-Cyclic CMP","12(R)-(beta-D-glucopyranosyloxy)octadecanoic acid 1,2'-cyclic ester","pos_8149","pos_8148","Lotaustralin","Pelargonidin","pos_8141","Ginsenoside Rh3","pos_8140","pos_8143","(1S,2R)-2-(aminomethyl)cyclohexan-1-ol","pos_8145","pos_8144","pos_8147","pos_8146","pos_8150","Isoquinoline","pos_8138","pos_8137","pos_8139","pos_8130","pos_8132","pos_8134","pos_8136","pos_8135","5-Undecen-1-ol, (E)-","2(1H)-Naphthalenone, 5-[2-(3-furanyl)-2-oxoethyl]octahydro-8-hydroxy-1,1,4a-trimethyl-6-methylene-, (4aR,5S,8R,8aR)-","pos_8127","pos_8126","pos_8128","6-[5]-ladderane-hexanoic acid","pos_8123","pos_8122","pos_8124","4-methoxy-6-(3',4'-methylenedioxystyryl)-2-pyrone","5-Acetylamino-6-amino-3-methyluracil","pos_8116","pos_8115","pos_8118","pos_8117","pos_8119","pos_8110","pos_8112","pos_8111","pos_8114","pos_8113","L-Homoserine","dinophysistoxin-1","neg_3829","neg_3822","neg_3823","neg_3820","(3R,5Z)-3-hydroxydodec-5-enoic acid","neg_3821","pos_8105","pos_8107","pos_8106","(+-)-9-Hydroxy-4-megastigmen-3-on","pos_8108","Cobinamide","4H-Thiopyran-4-one","pos_8101","pos_8100","pos_8103","Heptenal","neg_3819","(+)-Gallocatechin","neg_3816","neg_3817","neg_3818","neg_3811","neg_3812","neg_3814","α-L-Mannopyranoside, 1-methyl-1-[(2R,4aR)-1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-2-naphthalenyl]ethyl 6-deoxy-","(3S,6R,9S,12S,15R,20aS)-3,15-dibenzyl-6,12-diisobutyl-9-isopropyltetradecahydropyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecine-1,4,7,10,13,16-hexaone","3-Methoxytyramine","Card-20(22)-enolide,3-[(6-deoxy-2,3-di-O-methyl-b-D-glucopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3b,5b)-","neg_3848","neg_3849","neg_2518","neg_3844","Citrifolinoside A","neg_2515","neg_3847","neg_2516","neg_3840","(Z)-7,8,9-trihydroxy-10-hexadecenoic acid","neg_3842","12(R)-(6-O-acetyl-beta-D-glucopyranosyloxy)octadecanoic acid 1,2'-cyclic ester","1-(1-hydroxyethyl)-10-hydroxy-7,8-dihydroindolo[2,3-a]pyrido[3,4-g]quinolizin-5(13H)-one","neg_2506","neg_2507","neg_2508","neg_3833","neg_3834","neg_3835","neg_3836","neg_2505","stylopeptide 2","neg_3830","Gly Arg Tyr Val","21,22-Diprenylpaxilline","Buddledin A","Arachidonoyl Serinol","3H-2-Benzopyran-3-one, 1-(3-furanyl)-1,7,8,8a-tetrahydro-5-(hydroxymethyl)-8a-methyl-, (1R,8aR)-","grassypeptolide B","(2R, 3R, 4S)-2-dodec-omega-enyl-3-hydroxy-4-methylbutanolide","Megalomicin C2","Cyclohexane","Aurantimycin C","Megalomicin C1","(3aR)-3t,5t-dimethyl-tetrahydro-6t-[(9R)-3c-((2S)-4c-methyl-5-oxo-tetrahydrofuran-2r-yl)-(9r)-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-(3aR,6ac)-3H-furo[3,2-b]furan-2-one","3-Nitro-L-tyrosine ethyl ester hydrochloride","(3S,4S,5S,7S)-3-hydroxymethyl-7-methyl-1,6-dioxaspiro[4.5]-decan-4-ol","neg_3804","neg_3805","neg_3801","neg_3802","gamma-L-Glutamylputrescine","neg_3803","(-)-attenol A","3,3-difluorocyclobutane-1-carbonitrile","4-Fluoro-3-nitrophenyl isocyanate","D-Lactic acid","hydroxyl diethyl succinate","2(5H)-Furanone, 3-[15-hydroxy-15-[tetrahydro-5-(1-hydroxytridecyl)-2-furanyl]pentadecyl]-5-methyl- (9CI)","neg_2572","neg_2573","neg_2574","neg_1243","Protorifamycin I","neg_1241","neg_2570","Orotidine 5'-phosphate","neg_1245","Abscisic aldehyde","neg_1244","neg_2578","neg_1248","neg_3891","neg_2560","neg_3892","Asp Pro Pro Gln","(1S, 2S, 4R, 5S, 6R, 7S, 8R, 9R, 10S)-2-angeloyl-oxy-4-isovalerate-6,9-dihydroxypseudoguian-11(13)-en-8,12-olide","neg_1231","Butyramide","12,21,27-tris(2-aminoethyl)-18-benzyl-31-(butan-2-yl)-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone","neg_1230","neg_3899","neg_1236","3beta-Acetoxy-8beta,15-dihydroxy-ent-labda-13-ene","neg_1233","neg_2564","neg_2565","neg_1239","neg_1238","neg_3898","neg_2567","neg_1237","neg_1261","neg_2596","Cathenamine","neg_2592","6,8-dihydroxy-1,1,7-tris-(3-methyl-but-2-enyl)-3,4-dihydro-1H-xanthene-2,9-dione","3''-Oxoribostamycin","neg_2597","neg_2599","neg_2584","Biochanin A","neg_2585","neg_1254","neg_1253","neg_2580","neg_1252","neg_2581","3-O-alpha-Mycarosylerythronolide B","Gentamicin X2","neg_1258","(±)7-epi Jasmonic Acid","neg_1256","(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol","neg_2587","neg_1259","neg_3860","Phthalic acid Mono-2-ethylhexyl Ester","8-Amino-8-demethylriboflavin","Kyotorphin","neg_3866","neg_2535","neg_2537","neg_2531","neg_1207","neg_1206","neg_2534","neg_1204","(4E)-9beta-Acetoxy-8-desacyl-3alpha-hydroxybejaranolid-8-angelat","2,2'-(3-methylcyclohexane-1,1-diyl)diacetic acid","13-Hydroxyoctadecanoic acid methyl ester","neg_3859","6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone","neg_2524","neg_3857","neg_2526","neg_3851","neg_2520","7-Deoxyloganetic alcohol","Cetoniacytone A","neg_3881","neg_1221","neg_1220","neg_2557","4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-ol","neg_1222","neg_3885","neg_1228","neg_3886","neg_1227","neg_3872","4a-Hydroxytetrahydrobiopterin","PS(18_2(9Z,12Z)_18_0)","neg_1219","neg_3877","neg_2546","neg_2547","neg_1213","beta-D-Glucopyranosiduronic acid, (3beta,16beta)-28-(beta-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-3-yl 3-O-beta-D-galactopyranosyl-","neg_2549","neg_1211","neg_2542","neg_2543","neg_1216","neg_1215","Gentianamine","(2alpha,10beta)-2,10-Dihydroxy-11,12,13-trinor-6-eremophilen-8-one","Icosanoic acid","(18R,22S)-gammar-Irigermanal","2(3H)-Furanone,dihydro-5-[(1R)-1-hydroxytridecyl]-, (5R)-","gamma-L-glutamyl-S-(trans-1-propenyl)-L-cysteine","9-Octadecenoic acid(9Z)-, 3-(2,3-dihydroxypropoxy)-2-hydroxypropyl ester","Abscisic alcohol","1-Monopalmitin","N-Bisdesmethyl Tramadol","4(1H)-Quinolinone,7-hydroxy-8-methoxy-","(E)-2-Octenal","Colletochin; O-(2R-Hydroxy-3S-methylpentanoyl)","Riboflavin 4â?5â?Cyclic Phosphate","5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetate","2-Piperidinecarboxylicacid, 5-amino-6-oxo-","24,25,26,27-tetranor-23-hydroxycycloartan-3-one","pandangolide 1a","10(14)-Oplopen-3-one","2-[(1E)-Trideca-1,12-dienyl]furan","Clavaminic acid","Tricycloekasantalol","(3beta,5beta,8xi,9xi,15beta)-3,5-dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolide","(1S,3S,4R)-p-Menthane-1,3-diol","Myricoside","3,6,9,12-Tetraoxatetracosan-1-ol","N-Acetylneuraminate","(1-Ribosylimidazole)-4-acetate","10-Deoxygeniposidic acid","7-(2-Hydroxy-1,4-dimethyl-3-cyclohexen-1-yl)-7-methyl-1-oxaspiro(2.4)heptane-4,5-diol,(3R-(3alpha,4alpha,5alpha,7alpha(1R*,2S*)))-","(E)-2-Hexenyl (E)-7,9-decadienoate","neg_2917","neg_2918","(1R,2S,4aR,10bR)-10b-hydroxyhippeastrine","neg_2919","neg_2913","Lucidenic acid D1","neg_2911","neg_2912","ROCCELLIC ACID","6-(hexadecyloxy)-6-oxohexanoic acid","13,18-dihydroxy-1,8,11,13-totaratetraen-3-one","neg_2906","neg_2907","neg_2902","neg_2903","2-Deoxystreptamine","1beta-acetoxy-8beta,9alpha-dibenzoyloxy-6alpha-hydroxy-2beta(alpha-methylbutanoyloxy)-beta-dihydroagarofuran","L-Alanine, N-propyl-","4-methylidene-1H-3,1-benzothiazin-2-one","cericerol-II","fructoselysine","1-ethynyl-3-methylcyclohexan-1-ol","Riboflavin (Vitamin B2)","Spiro[4.5]decan-1-ol,1-methyl-6-methylene-9-(1-methylethyl)-, (1S,5S,9R)-","cyclohex-2-en-1-one","9,10-DiHOME","(E)-6-(3-methylbuta-1,3-dien-1-yl)-1H-indole-3-carboxylic acid","4-O-carbamoyl-2-deoxy-2-[glycyl(methyl)amino]-N-[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-gulopyranosylamine","1-(2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isochromene","(R)-Mevalonate 3-phosphate","Landomycin D","neg_1528","neg_1527","neg_2858","Pregn-5-en-20-one, 11-(acetyloxy)-3-[(O-β-D-glucopyranosyl-(1â?)-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1â?)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1â?)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,14-dihydroxy-12-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-, (3β,11α,12β,14β,17α)- (9CI)","neg_2859","neg_2854","neg_1522","neg_1521","neg_2856","neg_2857","neg_2850","neg_1525","neg_2852","neg_1523","(2R,9S,12R,19S,22R,29S)-9,19,29-triamino-5,15,25-trihydroxy-2,12,22-trimethyl-1,11,21-trioxa-5,15,25-triazacyclotriacontane-4,10,14,20,24,30-hexone","Teuclatriol","Methfuroxam","neg_1516","104086-76-2","neg_1511","neg_2845","neg_2846","neg_1515","neg_2840","amphimelibioside C","neg_2870","Undecanoic acid","Carotdiol acetate","Tetracosyl 3-(4-hydroxyphenyl)prop-2-enoate","neg_1549","L-Tryptophan","neg_1544","neg_1542","neg_2879","neg_2872","neg_2873","neg_2874","neg_2875","Magnoflorine","3-Methyldioxyindole","neg_2869","neg_2865","neg_1533","neg_2866","neg_1532","neg_2867","neg_1531","2,4-Diaminotoluene","neg_2868","neg_2861","neg_1537","neg_2862","neg_1536","neg_2863","neg_1535","neg_1534","Heptadecanoyl Ethanolamide","neg_2814","(1S,3S(E),7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(2-hydroxymethyl-thiazol-4-yl)-1-methyl-vinyl]-8,8,10,12,16-pentamethyl-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione","neg_2816","neg_2817","neg_2811","meehanine D","5-Ethyl-4-methyl-2-(1-methylethyl)oxazole","6alpha,7-bis(hydroxymethyl)-cis-2-oxabicyclo[3.3.0]oct-7-ene","3beta-Hydroxyergosta-7,24(24(1))-dien-4alpha-carboxylate","meehanine M","meehanine O","Deoxyguanidinoproclavaminic acid","neg_2807","neg_2808","(3R,5bS,6S,7aR,13bS,13cR,15aS)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b,6-dihydroxy-2,2,13b,13c-tetramethyl-4H-3,15a-epoxy-1-benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one","neg_2836","neg_2838","neg_2839","neg_2833","neg_2835","neg_1503","neg_2831","neg_1501","Oxidized Latia luciferin","N-(3-Oxohexanoyl)-L-homoserine lactone","Ginsenoside Rb1","neg_2825","alpha-Tocotrienol","(13R)-6alpha,7beta-dihydroxy-8beta,13-epoxy-11beta-nicotinyloxy-ent-clerodan-3-en-15,16-olide","neg_2827","Destruxin D (9CI)","neg_2821","neg_2822","neg_2823","cyclo(L-Pro-L-Trp-L-Ile-L-Pro-L-Leu-L-Thr-L-Pro-L-Leu)","2,2,4-trimethyloctane","(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde","2H-Pyran-2-one, 4-hydroxy-3-(3-methyl-2-butenyl)-6-pentadecyl-","cis-5-Tetradecenoylcarnitine","alpha-santalol","neg_1591","neg_1590","1-Ac-(E)-3-Tridecene-5,7,9,11-tetrayne-1,2-diol","7-Hydroxy-6-methyl-2H-1-benzopyran-2-one","neg_1595","neg_1594","1-methylcyclohexane-1,4-diol","neg_1593","neg_1592","(3beta,4alpha,16alpha)-3-{{O-beta-D-galactopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl}oxy}-16-hydroxy-23-oxoolean-12-en-28-oic acid methyl ester","16alpha-hydroxy-5,6-dehydroasclepin","neg_1599","neg_1597","neg_1596","3-O-beta-D-glucopyranosyl-3-beta-hydroxyolean-12-en-28-oic acid 28-O-[beta-D-apiofuranosyl-(1->2)-beta-D-glucopyranosyl] ester","epsilon-Caprolactam","Deacetylcephalosporin C","(S)-Oleuropeic acid","5-methylbenzo[1,3]dioxole-4,7-dione","5bH-[1,3]Dioxino[5'',4'':2',3']oxireno[4',4'a][1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-5b-ol,1,4a,4b,6,7,7a,8,13,13b,13c,14,16a-dodecahydro-1,1,13b,13c-tetramethyl-3-(2-methyl-1-propenyl)-,(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,16aS)- (9CI)","6alpha-Hydroxy-castasterone","neg_2891","neg_2892","neg_2893","neg_1562","neg_1561","neg_1560","4,8-Dihydroxyquinoline","neg_1566","neg_1565","neg_1564","neg_1563","maltepolide C","neg_2894","neg_1569","neg_1568","maltepolide D","neg_1567","neg_2880","neg_2881","neg_1551","neg_1550","C17-Sphinganine","neg_1555","neg_1554","neg_2889","1-Naphthalenecarboxylicacid,8-(benzoyloxy)decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-,(1R,4aR,5R,8R,8aR)-","neg_1553","neg_1552","neg_2883","neg_1559","neg_2884","neg_1558","neg_2885","neg_1556","neg_1580","neg_1584","neg_1583","neg_1582","neg_1581","Urocanate","10-Deacetylbaccatin III","neg_1588","neg_1587","neg_1586","neg_1585","neg_1589","ashwagandhanolide","D-Glucoside, heptadecyl(9CI)","neg_1573","neg_1572","neg_1571","neg_1570","Faeriefungin A (9CI)","Fumiquinazoline A","Paromamine","9(S)-HPETE","10-hydroxyoleoside dimethyl ester","Avermectin A1a","neg_1577","neg_1576","neg_1575","neg_1574","neg_1579","neg_1578","Deoxyribose","3H,21H-19a,22-Metheno-1H-thieno[3,4-e][1]benzoxacycloeicosin-3-aceticacid,3a,4,5,8,9,10,15,15a,18,19,23,23a-dodecahydro-9,24-dihydroxy-4,17,18-trimethyl-a,21,23-trioxo- (9CI)","Octanoic acid","Cyclopassifloside III","Lys Lys Val Lys","Baccharinoid B7","2-Aminovalienone","Ethanaminium,2-[[[2-[(8-carboxy-1-oxooctyl)oxy]-3-(octadecyloxy)propoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-,inner salt","1-Phenanthrenecarboxylic acid, 3,6-dihydroxy-4-methoxy-10-nitro-, methyl ester","5-Androstene-3,17-dione","Rotenone","Ustusolate C","Trikamsteroside E","1,8-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one","(+)-5alpha,7beta(H)-eudesm-4alpha,6alpha-diol","3'-Hydroxyechinenone","1,2-Propanediol, 2-(4-methylene-2-cyclohexen-1-yl)-, 1-acetate","Dodecanoic acid,12-methoxy-","β-D-Glucopyranosiduronic acid, (2β,3β,4α)-28-(β-D-glucopyranosyloxy)-2-hydroxy-23,28-dioxoolean-12-en-3-yl 3-O-(6-deoxy-α-L-mannopyranosyl)- (9CI)","Avermectin B1b aglycone","Halaminol C","PC(18_1e_8-HEPE)","Halaminol A","3''-Deamino-3''-hydroxykanamycin B","Levofloxacin","2,4-Undecadienal","2(5H)-Furanone, 5-(hydroxymethyl)-5-methyl-, (5R)-","1-Octadecanol (Drug)","Spirangiene A","Suberic acid","Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo","1H-Indole-3-hexadecanol, 5-methoxy-","2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate","Sandosaponin B","Martefragin A","1H-Isoindole-1,3(2H)-dione, 2-(2-pyridinyl)-","4-Vinylcyclohexene","2,2-Dimethylsuccinic acid","1H-Dibenzo[a,d]cycloheptene-2,10-dione,6,7-dimethoxy-1,1-dimethyl-8-(1-methylethyl)-","3E,5E-tridecadienoic acid","Allantoate","(S)-form-Tephrowatsin C","1,3-Dioxolane-4-methanol,2-cyclohexyl-2-methyl-","cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol","2H-Pyran-2-one,4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)-","4E,6E,10Z-Hexadecatrien-1-ol","5-Methyl-H4SPT","Neocarzinostatin chromophore","Olean-12-ene-23,28-dioic acid, 16-hydroxy-3-(β-D-xylopyranosyloxy)-, 28-(O-β-D-glucopyranosyl-(1â?)-O-[β-D-glucopyranosyl-(1â?)]-β-D-glucopyranosyl) ester, (3β,4α,16α)-","Mussaenin B","N-Acetyl-D-leucine","(+)-(S)-9-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-phenyl-1,5,9,14-tetraazabicyclo[12.3.1]octadecan-4-one","antirrhinolide","6-fluoro-2-thiophen-2-ylchromen-4-one","Tylosin D","amoorastatin","trans-Zeatin riboside diphosphate","1-Heptyne","12-O-nicotinoylisolineolon 3-O-beta-D-glucopyranosyl-(1->4)-O-beta-D-diginopyranosyl-(1->4)-O-beta-D-cymaropyranosyl-(1->4)-beta-D-cymaropyranoside","Arg Leu Lys","Olivil monoacetate","neg_1409","D-Xylose","neg_1406","neg_1401","neg_2734","neg_2735","neg_2736","neg_1405","neg_2730","neg_2731","2-(4-Hydroxyphenyl)ethanol","4-Amino-2,6-dinitrotoluene","neg_2728","9-hydroxy-5Z-nonenoic acid","neg_2729","neg_2722","Cynanformoside B","neg_2721","neg_2750","6-benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone","(1R,5R,8R,9S,10R,13R)-9-[2-(3-furanyl)ethyl]-9,10-dimethyl-14-oxa-2,3-diazatetracyclo[11.2.1.01,5.08,13]hexadec-2-en-15-one","neg_2759","neg_2755","neg_2756","neg_1422","neg_2757","neg_1421","neg_2758","neg_2752","neg_1426","neg_2753","4-Hydroxymethylcatechol","1,8-Diazacyclotetradecane-2,9-dione","(2S,3S,6S)-6-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraen-1-yl]-1,2-dimethylpiperidin-3-ol","neg_2748","neg_2744","neg_1412","neg_1411","neg_1414","neg_1413","Pinacidil","2(5H)-Furanone, 3-[(13R)-13-hydroxy-13-[(2R,2'R,5R,5'R)-octahydro-5'-[(1S,5R,6R)-1,5,6-trihydroxyundecyl][2,2'-bifuran]-5-yl]tridecyl]-5-methyl-, (5S)-","13,14-dihydroxydocosanoic acid","Shikimate 3-phosphate","6-Deacetyl-12beta-hydroxyscilliroside","Coumarin","Thalictroidine","p-Hydroxybenzyldesulphoglucosinolate","Soyasaponin gamma-A","neg_2715","neg_2717","neg_2711","neg_2713","neg_2714","LysoPA 16-0","neg_2710","Soyasaponin gamma-G","neg_2708","neg_2709","neg_2705","neg_2706","neg_2707","6alpha-Hydroxycampestanol","(1R*,2R*,3R*,6R*,7R*)1,2,3,6,7-Pentahydroxy-bisabol-10(11)-ene","neg_2702","cis-2,3-Dihydroxy-2,3-dihydro-p-cumate","neg_1481","neg_1480","neg_1483","N4-Acetylsulfadimidine","1,2,3,4-Tetrahydro-1,1-dimethyl-6-hydroxy-7-isopropylphenanthrene","neg_1488","2-hydroxy-7,8-dihydro-beta-ionol","10,16-Dihydroxyhexadecanoic Acid","neg_1470","neg_1474","neg_1473","neg_1472","quinoa-saponin-7","neg_1471","Oxacyclohexadeca-3,5,9,13-tetraen-2-one,8-hydroxy-3,5,7-trimethyl-16-[(1S,3E,6S,7R,8S,9R,10S)-6,8,10-trihydroxy-1,7,9-trimethyl-3-undecen-1-yl]-,(3E,5E,7R,8R,9E,13E,16S)-","Soyasaponin I","Hydroxypropionylcarnitine","Moyukamycin","neg_1478","neg_1476","neg_1475","1,5,11-Trioxacyclohexadeca-7,13-diene-2,6,12-trione, 9-hydroxy-4,10,16-trimethyl-, (4R,7E,9R,10S,13E,16S)-","2-Methylpropenoic acid [(4S,6R,10E,11aR)-6-acetoxy-3-acetoxymethyl-2,4,5,6,7,8,9,11a-octahydro-6,10-dimethyl-2,7-dioxocyclodeca[b]furan-4-yl] ester","Brevetoxin B3 C66 component","7-Cyano-7-deaza-2'-deoxyadenosine","Betaine aldehyde","Obscuraminol F","neg_1491","neg_1496","neg_1494","3,9-Epoxy-3H-azirino[2,3-c][1]benzazocine-5-carboxaldehyde,8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,9,9a-hexahydro-7,9-dihydroxy-,(1aS,3R,8R,9R,9aS)-","3-(3,4-Dihydroxyphenyl)pyruvate","neg_1499","neg_1498","1-Eicosanol","neg_2770","neg_2771","neg_2772","neg_1440","(25R)-3,3-dimethoxy-5alpha-spirostan-6alpha-ol 6-O-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside","Epitheaflavic acid-3-O-Gallate","Hydroxychlorobactene glucoside","neg_1445","neg_2778","neg_1444","neg_2779","neg_1443","neg_1442","neg_1446","neg_2760","neg_2761","neg_1430","N(gamma)-Acetyldiaminobutyrate","2-(6'-Methylthio)hexylmalic acid","Bufalin","Tetracycline","neg_1434","(+)-decytospolide A","Avermectin B1b","Avermectin B1a","neg_2762","neg_2763","neg_2764","neg_1435","neg_2793","neg_1463","neg_1462","neg_1460","Avermectin B2a","neg_2799","neg_1467","neg_1466","neg_1465","Avermectin B2b","neg_1464","neg_1469","2,5-Furandicarboxylate","neg_2782","(25S)-5beta-spirostane-3beta-ol 3-O-beta-D-xylopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranoside","13Z-Docosenamide","neg_1452","neg_1451","(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid","25089-91-2","PS(18:0/0:0)","Oxacyclohexadeca-5,8,11,14-tetraen-2-one, 16-methyl-, (5Z,8Z,11Z,14Z,16S)-","Deoxycytidine","neg_2788","neg_1456","9-(Thienyl-(2))-non-6-en-8-in-3-ol","neg_1455","Hexadecanedioate","scalusamide C","neg_1453","neg_2785","neg_2299","Norsolorinic acid","neg_2293","neg_2285","neg_2283","neg_2284","neg_2280","cyclohexylammonium","1-O-acetyl-2-O-[(3R,7R)-3,7-bis(acetyloxy)octadecanoyl]-sn-glycerol","2-Methyl-1-Pyrroline","N6-Acetyl-L-lysine","Northienamycin","nicotinic acid D-ribonucleotide","(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate","Milbemycin B,5-O-demethyl-28-deoxy-6,28-epoxy-13-(2-methyl-1-oxopropoxy)-25-(1-methyl-1-propenyl)-,(6R,13R,25S)- (9CI)","neg_2252","neg_3584","10-Undecenoic acid","Valinomycin","3-Hydroxyphenylglycine","neg_2250","Cevadine","Colletodiol","all-trans-4-Hydroxyretinoic acid","3-Amino-1-(oxan-4-yl)-1,2-dihydropyridin-2-one","3-Copaene","neg_2259","neg_2244","Homoveratric acid","Acetyl-L-tyrosine","neg_2249","neg_3577","neg_3579","neg_2248","neg_2274","neg_2276","neg_2277","neg_508","neg_509","neg_506","neg_507","neg_504","2-Pentadecenedioic acid","neg_505","neg_502","neg_503","neg_500","neg_501","5'-[(3-aminopropyl)-amino]-5'-deoxyadenosine","Granaticin","neg_3594","neg_2263","neg_2265","neg_2266","3-IodobenzoBthiophene","neg_2260","neg_2261","neg_3593","Thiothece-474","neg_519","neg_517","neg_518","neg_515","neg_516","neg_513","neg_514","neg_511","neg_512","neg_510","1-decylpyridin-1-ium","pos_230","pos_231","pos_232","pos_233","pos_238","pos_239","pos_234","pos_235","pos_236","pos_237","LysoPC 22-6","TDP-glucose","(2R,3R,4S)-3-allyl-3,4,5,6-tetrahydro-2,4-dihydroxy-2H-pentalen-1-one","pos_220","pos_221","pos_222","pos_227","pos_228","pos_229","pos_223","pos_224","pos_225","pos_226","(3S,6R,7R,8R)-3-hydroxy-8-acetoxysarracenyloxygermacra-1(10),4,11(13)-trien-6,12-olide","pos_252","pos_253","pos_254","3-Methyl-1-cyclopentene","pos_255","pos_250","pos_251","pos_256","pos_257","1(2H)-Naphthalenone,3,4-dihydro-7-hydroxy-6-methoxy-","pos_258","pos_259","N,N-Dihydroxy-L-isoleucine","Oxacyclohexadeca-3,11,13-triene-2,10-dione,16-ethyl-6-hydroxy-5,7,9,15-tetramethyl-, (3E,5S,6S,7S,9R,11E,13E,15S,16R)-","pos_241","pos_242","Isoleucyl-Histidine","pos_243","pos_244","pos_240","pos_249","pos_7195","pos_7194","pos_7197","1,2-Ethanediol,1-[(3R,4aS,5S,6aS,10aS,10bR)-dodecahydro-5-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-3-yl]-,(1R)-","pos_7196","pos_245","pos_246","pos_7198","pos_247","pos_248","pos_7184","pos_7188","pos_7187","pos_7189","(3beta,4beta,21beta,22alpha)-22-(acetyloxy)-3-{{O-alpha-L-arabinopyranosyl-(1->4)-O-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl}oxy}-23-hydroxy-21-{[(2E,4E)-6-methyl-1-oxoocta-2,4-dien-1-yl]oxy}-olean-12-en-28-oic acid","pos_7191","pos_7190","pos_7193","pos_7173","pos_7172","pos_7175","pos_7177","Cinnamyl alcohol","pos_7176","pos_7179","pos_7178","pos_7180","pos_7182","Octadecatetraen-(9.11.13.15)-al","pos_7169","pos_210","pos_211","pos_216","pos_8493","pos_217","pos_8492","pos_218","pos_7164","pos_8495","pos_219","pos_8494","pos_8497","pos_212","pos_8496","pos_8499","pos_214","pos_8498","Allysine","4'-Deoxyuridine","pos_7171","pos_7170","pos_7159","pos_7158","pos_8489","pos_7151","pos_8482","pos_205","pos_8481","pos_206","pos_7153","pos_207","pos_7152","pos_8483","pos_208","pos_7155","pos_8486","pos_201","pos_7154","pos_8485","pos_202","pos_7157","pos_8488","pos_203","pos_7156","pos_8487","pos_204","pos_209","Trolox","pos_7160","pos_8491","pos_8490","PGD2 ethanolamide","pos_7148","pos_8479","pos_8478","pos_7149","1-(2-Fluorophenyl)piperazine","pos_7140","pos_8471","pos_8470","pos_7142","alpha-Tocopherolquinone","pos_8473","pos_7141","pos_8472","pos_7144","pos_8475","pos_7143","pos_8474","pos_7145","pos_8476","8-amino-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one","Indolo[2,3:3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-1,2-dihydroxy-","pos_8480","pos_7137","pos_8468","pos_7136","pos_7138","N-Malonylanthranilate","Macrocliniside I","pos_8460","pos_7131","pos_8462","pos_7130","pos_8461","pos_8464","pos_7132","pos_8463","pos_7135","pos_8466","pos_7134","pos_8465","Hepoxilin A3","pos_7126","pos_8457","beta-Pinguisenediol","pos_7125","pos_7128","pos_8459","pos_7127","pos_8458","pos_7129","Anandamide 0-phosphate","pos_7120","pos_8451","pos_8450","pos_7122","pos_7121","pos_7124","pos_8455","pos_7123","neg_4817","neg_4816","4-hydroxy-6-isopropyl-3-methyl-2-pyrone","neg_4815","neg_4814","neg_4811","GDP-valienol","pos_7114","pos_8445","pos_7117","pos_8448","pos_8447","pos_7119","CIS-13,16-DOCOSADIENOIC ACID METHYL ESTER","pos_8440","Pisumsaponin I","pos_7111","pos_8442","pos_8441","pos_8444","pos_7112","pos_8443","neg_4806","neg_4807","neg_4801","Butanoic acid, 2,3,3,4,4,4-hexafluoro-","neg_4800","pos_274","pos_7104","pos_8435","5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one,1,2,3,11a-tetrahydro-2,8-dihydroxy-7-methoxy-, (2S,11aS)-","pos_275","pos_7103","pos_8434","pos_276","pos_7106","pos_8437","pos_277","pos_7105","pos_8436","pos_270","pos_8439","pos_271","pos_8438","pos_272","pos_273","pos_278","Cytidine 5'-monophosphate","pos_7100","pos_8431","pos_279","pos_8430","pos_8433","pos_7101","6-Amino-5,6,7,8-tetrahydronaphthalene-2,3-diol","1,8-Dimethylquinolin-2(1H)-one","pos_280","Heterophyllin B","N6-Methyl-2'-deoxyadenosine","pos_263","pos_8424","pos_264","pos_8423","pos_265","pos_8426","pos_266","pos_8425","pos_8428","pos_260","pos_8427","pos_261","Barbiturate","pos_262","pos_8429","pos_267","pos_268","pos_269","pos_8422","pos_8421","(4beta,5beta,10alpha)-4,5-Eudesmanediol","pos_296","pos_8413","pos_297","pos_8412","2H-1-Benzoxecin-2,8(3H)-dione,10-(acetyloxy)-4,5,6,7-tetrahydro-","pos_298","pos_8415","pos_299","pos_8414","pos_292","pos_8417","pos_293","pos_8416","pos_294","pos_8419","pos_295","pos_8418","pos_8411","pos_8410","Norbelladine","Tetradecanoic acid, 13-methyl-, (1R)-1-[2-[(carboxymethyl)amino]-2-oxoethyl]-13-methyltetradecyl ester","pos_285","pos_8402","pos_286","pos_8401","pos_287","pos_8404","pos_288","pos_8403","Acetic acid, (benzoyloxy)-, methyl ester","pos_281","pos_8406","pos_282","pos_8405","pos_283","pos_8408","pos_284","pos_8407","pos_289","pos_8400","1-pyrrolidin-1-ylhexadecan-1-one","3-O-alpha-L-Arabinopyranosyl-hederagenin-28-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosid, Saponin D","pos_8409","pos_290","pos_291","neg_4870","neg_4873","neg_3541","neg_2210","neg_3542","p-menthane-5,6-dihydroxy-3-carboxylic acid","neg_528","neg_529","neg_526","neg_527","Tetrahydrobiopterin","neg_524","neg_525","neg_4879","neg_522","neg_3547","neg_523","neg_520","neg_521","neg_3544","neg_4877","neg_3545","neg_4876","20-HETE","neg_4862","neg_3531","2,5-Dihydro-2,4-dimethyloxazole","neg_539","neg_537","8H-Isoquino[2,1-b][2,7]naphthyridin-8-one,12-ethenyl-5,6-dihydro-2-hydroxy-3-methoxy-","neg_538","neg_535","neg_536","neg_4868","neg_533","neg_2205","neg_534","neg_3537","neg_531","neg_4869","neg_532","neg_3532","neg_4864","neg_2201","neg_530","neg_3534","neg_4866","neg_3535","neg_3561","neg_2230","neg_3562","neg_4895","neg_4894","neg_4891","neg_4890","neg_3560","3-Amino-4,7-dihydroxy-8-chlorocoumarin","neg_548","Succinic acid semialdehyde","Avermectin B1a aglycone","neg_546","neg_547","neg_544","neg_3569","neg_545","neg_543","neg_540","neg_3565","neg_4896","neg_541","neg_3566","neg_2235","neg_4899","neg_4882","neg_3550","neg_4884","neg_4883","Salbostatin","neg_559","neg_557","neg_558","neg_555","neg_3558","neg_556","neg_3559","neg_553","neg_554","neg_4886","neg_551","neg_2224","neg_3556","neg_2225","neg_550","1-[(3R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl]ethanone","neg_570","6-Keto-prostaglandin E1","2-(2-Methylpropoxy)naphthalene","1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol","Tabersonine","Levanbiose","neg_568","9-octadecenal","neg_569","neg_567","neg_4834","neg_3505","neg_565","neg_4836","neg_563","neg_3500","neg_560","neg_4832","neg_580","neg_581","cyclohexane,1-(1,1-dimethylethyl)-4-methylene","(6S,7S,9Z)-9,18-Nonadecadiene-6,7-diol,9CI","Geranylhydroquinone","pivaloylcarnitine","neg_579","neg_577","neg_4824","neg_578","neg_575","neg_4826","neg_576","neg_573","neg_4820","neg_574","neg_571","neg_4822","neg_572","neg_591","neg_592","neg_4851","neg_590","Griseoviridin","(+)-leptoclinidamine A","3,4-Epoxypumilin","2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate","neg_588","neg_3525","neg_589","neg_586","neg_587","neg_3528","neg_584","neg_4853","neg_585","gloeosporone","neg_582","neg_3523","neg_583","(2Z,4E)-6,7-dihydroxy-7-[3-(hydroxymethyl)-2-oxiranyl]-2-[(E)-prop-1-enyl]hepta-2,4-dienal","beta-D-Gentiobiosyl crocetin","Histidinyl-Arginine","neg_3518","5,12beta,14,19-Tetrahydroxy-3beta-alpha-L-rhamnopyranosyloxy-5beta,14beta-card-20(22)-enolid","neg_599","neg_4846","neg_4845","neg_597","neg_598","neg_595","neg_596","1-Oxojaeskeanadiol anisate","neg_593","Lactyltrimethylammonium betaine","neg_594","neg_2175","(2,6,6-trimethylcyclohexen-1-yl)methylbenzene","rel-(6R,8S)-6,8-Pentatriacontanediol","Nebramycin factor 4","(1beta,4betaOH,5E)-5,10(14)-Germacradiene-1,4-diol","1,3thiazolo4,5-cpyridine-2-thiol","neg_3495","neg_3496","neg_3492","neg_2162","CMP-2-aminoethylphosphonate","neg_3490","AAL Toxin TE2","(S)-Hydroxydecanoyl-CoA","kurilensoside H","neg_3499","neg_2195","neg_2191","4alpha-Carboxy-stigmasta-7,24(24(1))-dien-3beta-ol","N1-(3,4-Dihydroxybenzoyl)-N8-citryl spermidine","neg_2186","neg_2187","neg_2182","neg_2184","neg_2132","neg_3464","neg_2133","neg_3465","neg_4790","neg_2130","Sioraside","3-methylbicyclo[1.1.0]butane","neg_4797","neg_3468","neg_3469","neg_4799","neg_2138","neg_3451","neg_4782","neg_3453","(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol","neg_4785","neg_2122","neg_4784","3-{{6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxoprop-2-en-1-yl]-beta-D-glucopyranosyl}oxy}-3-methylglutaric acid","neg_4780","Carboxynorspermidine","neg_3459","neg_3455","neg_4787","neg_4786","neg_4789","neg_2126","neg_3484","Ircinialactam A","neg_2154","neg_3481","Benzoic acid, 2-(b-D-galactofuranosyloxy)-6-heptyl-4-hydroxy-,4-carboxy-3-heptyl-5-hydroxyphenyl ester","neg_3483","(5alpha,6alpha,7alpha,12alpha,22R)-5,12-dihydroxy-1,26-dioxo-6,7:22,26-diepoxyergosta-2,24-dien-27-yl beta-D-glucopyranoside","H-Pro-Ala-OH","Stigmasterol","neg_3488","neg_2157","neg_3473","neg_2142","neg_2143","neg_3475","neg_2145","neg_3471","neg_3472","Peonidin","5-Amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil","8E,10E-Tetradecadienal","((3,3,3-Trifluoroprop-1-en-1-yl)sulfonyl)benzene","N-Acetyl-D-phenylalanine","2-amino-3-[hydroxy-[2-hydroxy-3-[octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid","neg_3479","neg_2148","neg_2149","pos_351","pos_352","pos_353","pos_354","PI(16:0/0:0)","(7E,9epsilon)-9-hydroxy-5,7-megastigmadien-4-one","pos_350","pos_359","pos_355","pos_356","pos_357","pos_358","pos_340","pos_341","pos_342","pos_343","Bacteriopheophytin","pos_348","rhizochalin peracetate","pos_349","11-O-methylpseurotin A","pos_344","pos_345","pos_346","pos_347","Norlinolenic acid","pos_373","pos_374","pos_375","pos_376","pos_370","pos_372","Antibiotic A 27106","pos_377","pos_378","pos_379","Asp Asp Ala Trp","pos_362","pos_363","pos_364","pos_365","pos_360","(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one","3-Buten-2-one, 4-(3-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-","pos_361","2-(chloromethyl)-5-(trifluoromethyl)thiophene","pos_366","pos_367","pos_368","pos_369","b-Alanine, L-g-glutamyl-L-cysteinyl-","acremonone A","pos_310","2-Ethylcyclobutan-1-ol","(2S)-2-amino-5-[[(1S)-1-carboxy-2-(5-oxo-1,2-oxazol-2-yl)ethyl]amino]-5-oxopentanoic acid","pos_315","pos_316","pos_317","pos_318","pos_311","pos_312","pos_313","pos_314","pos_319","Proansamycin X","L-Alanine","7Z,11Z,13E-Hexadecatrienal","D-Streptamine,O-3-amino-3-deoxy-a-D-glucopyranosyl-(1®6)-O-[6-amino-2,3,6-trideoxy-a-D-erythro-hexopyranosyl-(1®4)]-N1-(3-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, [S-(R*,S*)]- (9CI)","pos_304","pos_305","pos_7293","pos_306","pos_7296","pos_307","pos_300","pos_7298","pos_301","pos_7297","pos_302","pos_303","pos_7299","pos_308","pos_309","pos_330","pos_331","pos_332","2-Amino-2-cycloheptylacetic acid","Minimycin","pos_337","pos_7283","pos_338","pos_339","pos_7285","pos_7284","9-Hexadecenoic acid,16-hydroxy-","pos_333","pos_7287","pos_334","pos_335","pos_7289","pos_336","pos_7288","(all-Z)-3,6,9-Dodecatrienoic acid","4alpha-methoxyhimachal-10-en-5beta-ol","pos_7290","Pyridoxine phosphate","Olean-12-en-28-oic acid, 3-[(3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy]-16-hydroxy-, beta-D-glucopyranosyl ester, (3beta,16alpha)-","pos_7291","pos_7279","pos_320","pos_321","pos_326","pos_7272","pos_327","pos_7271","pos_328","pos_329","2-Pentynol","pos_7273","pos_322","pos_7276","pos_323","pos_7275","pos_324","pos_7278","pos_325","pos_7277","pos_7281","2-Methyloctanoic acid","pos_7280","4-Methylene-L-glutamate","D-erythro-b-D-allo-Octofuranuronic acid,3,7-anhydro-1-deoxy-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)- (9CI)","b-D-Galactopyranoside,3-[(1-oxo-9,12,15-octadecatrienyl)oxy]-2-[(1-oxotetradecyl)oxy]propyl 6-O-a-D-galactopyranosyl-,[S-(Z,Z,Z)]- (9CI)","pos_7269","neg_492","pos_8599","neg_493","neg_490","pos_7261","pos_8592","pos_7260","pos_8591","pos_7263","pos_8594","pos_8596","pos_7264","pos_8595","N4-acetyl-2'-O-methylcytidine","pos_7267","pos_8598","pos_8597","neg_489","neg_487","neg_488","neg_485","4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one","neg_486","neg_483","neg_484","pos_8589","pos_7257","pos_8588","pos_7250","pos_8581","pos_8580","pos_7252","pos_8583","pos_7251","pos_8582","pos_7254","pos_8585","pos_7253","pos_8584","pos_7256","pos_8587","pos_7255","pos_8586","pos_8590","neg_498","neg_499","neg_496","neg_497","neg_495","PPA","pos_7247","pos_8578","pos_7246","pos_8577","Candicidin D","pos_7249","pos_7248","pos_8579","pos_8570","pos_7241","pos_8572","pos_7240","pos_8571","pos_7243","pos_8574","pos_7242","pos_8573","3,4,4-trifluorobut-2-enoic acid","pos_7245","pos_7244","pos_8575","14,15-Epoxyemindole SB","pos_8567","pos_7235","pos_8566","pos_8569","pos_8568","pos_7239","pos_8561","pos_8560","pos_8563","pos_7231","pos_8562","pos_7234","pos_8565","pos_7233","pos_8564","pos_395","pos_8556","aspochalasin B","pos_396","pos_7224","pos_8555","pos_397","pos_7227","pos_8558","pos_398","pos_8557","pos_391","pos_7229","pos_392","pos_7228","pos_8559","pos_393","pos_394","pos_8550","pos_399","pos_7221","pos_8552","pos_7220","pos_8551","pos_7223","pos_8554","pos_7222","pos_8553","pos_384","pos_7214","pos_8545","pos_385","pos_8544","pulicatin D","pos_386","pos_8547","pos_387","pos_7215","pos_8546","pos_380","pos_7218","pos_8549","pos_381","pos_7217","pos_8548","pos_382","pos_383","pulicatin B","pos_7210","pos_8541","pos_389","pos_8540","pos_8543","pos_7211","3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-ol","(8Z,10E)-4-Hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,10,15,18-octaen-12-one","pos_390","pos_7203","pos_8534","pos_8533","pos_8536","1H-Cycloundec[d]isoindol-1-one,15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-6-hydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-","pos_7204","pos_8535","pos_7207","pos_8538","pos_7206","pos_8537","pos_7209","pos_8539","pos_8530","(3beta,4beta)-3,4-Dihydroxy-11,12,13-trinor-8-eudesmanone","pos_8532","Rhizocticin C","trans-1,2-Cyclohexanediol","pos_7200","pos_8531","Artemisiatriene","Cytarabine","2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-ol","pos_8523","pos_8522","pos_8524","pos_8526","pos_8529","pos_8528","2H-Pyran-3(6H)-one,2-(dihydroxymethyl)-2-hydroxy- (9CI)","pos_8521","pos_8520","pos_8512","neg_4750","pos_8511","pos_8514","neg_3420","pos_8513","pos_8516","pos_8518","Imidazol-5-yl-pyruvate","pos_8517","p-Hydroxyphenylacetothiohydroximate","pos_8510","1-Octen-3-ol","Hexadecyl Acetyl Glycerol","neg_409","(5aS,9S,9aR,9bS)-1,3,5,5a,6,7,8,9,9a,9b-decahydro-9b-hydroxy-6,6,9a-trimethyl-3-oxonaphtho[1,2-c]furan-9-yl N-acetyl-L-valinate","neg_407","neg_408","neg_405","neg_406","2-Amino-14,16-dimethyloctadecan-3-ol","neg_403","neg_404","neg_401","neg_4758","pos_8519","neg_402","neg_3428","neg_3429","neg_400","neg_3422","neg_4754","neg_3423","2-Piperidinecarboxylicacid, 4,5-dihydroxy-1-methyl- (9CI)","neg_3424","neg_4756","pos_8501","pos_8500","pos_8503","neg_4741","neg_3410","neg_4740","pos_8505","pos_8504","pos_8507","pos_8506","Nonanoic acid","Maltotriose","neg_418","OXYPEUCEDANIN HYDRATE (P)","neg_419","neg_416","millettiaspecoside A","neg_417","MG(18_2(9Z,12Z)_0_0_0_0)[rac]","neg_414","neg_415","pos_8509","neg_412","neg_4747","pos_8508","neg_413","neg_410","neg_4749","neg_3418","neg_411","neg_4748","neg_4742","neg_3413","neg_4744","neg_4772","neg_3441","neg_4771","neg_2110","(-)-(R)-1-O-geranylgeranylglycerol","neg_3443","neg_429","neg_427","neg_428","neg_425","neg_426","neg_3448","neg_423","neg_2117","neg_3449","neg_424","neg_4779","neg_2118","neg_421","neg_2119","neg_422","neg_3444","neg_4776","neg_2113","neg_420","neg_4778","neg_3447","neg_3430","neg_3431","neg_2101","Heptadecenal","Isomaltose","2-amino-2-(3,4-difluorophenyl)ethan-1-ol","neg_438","neg_439","neg_436","neg_437","neg_434","neg_3438","neg_435","neg_2107","neg_3439","neg_432","neg_433","neg_430","aspochalasin O","neg_3434","neg_431","neg_2103","neg_4767","neg_2104","13-O-dodecanoyl-20-O-hexanoylingenol","6-Mercaptopurine ribonucleoside triphosphate","(carboxymethylamino)methyl-hydroxy-oxophosphanium","1-(5-amino-5-deoxy-beta-D-allofuranuronosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione","neg_449","neg_447","neg_448","neg_445","neg_446","neg_443","neg_4716","neg_444","neg_4715","neg_441","neg_4710","neg_442","neg_4712","neg_440","neg_4711","neg_460","(2'E,6'E,10'E)-2-(8',9'-dihydroxygeranylgeranyl)-6-methyl-1,4-benzoquinone","neg_4707","neg_458","neg_4709","Isocitrate","neg_459","neg_4708","neg_456","neg_457","neg_454","neg_455","neg_452","neg_453","neg_450","neg_4701","neg_451","neg_4700","neg_470","neg_471","cyclo(-Leu1-Trp2-Pro3-Gly4-Gly5-Ser6-Ser7-)","7beta-hydroxy-3,11,15-trioxo-lanosta-8,24(E)-dien-26-oic acid","neg_3408","neg_4739","neg_469","neg_3404","neg_467","neg_4736","neg_468","cis-2-Carboxycyclohexyl-acetic acid","neg_3406","neg_465","neg_4738","neg_466","neg_4737","neg_3400","neg_463","neg_4732","neg_464","neg_461","neg_4734","neg_462","neg_4733","neg_481","neg_482","neg_480","1,4-dihydropyrrolo[3,2-b]pyrrole","(+)-chloriolide","Threonate","neg_4729","neg_4728","1,1,1-trifluoro-3-hydroxypropan-2-one","neg_478","neg_479","neg_4727","neg_476","neg_477","neg_4721","neg_474","2'-Deamino-2'-hydroxyneamine","neg_475","neg_472","neg_4723","neg_4722","neg_473","Quillaic acid 3-[galactosyl-(1->2)-glucuronide]","(1R,2R,4R)-Dihydrocarveol","3,6-dideoxy-alpha-D-xylo-hexopyranose","neg_1195","neg_1193","neg_1192","2-(alpha-Hydroxypropyl)thiamine diphosphate","neg_1198","Naphthalenol, octahydro-1,6-dimethyl-4-(1-methylethyl)-","neg_1196","(5R)-2,4-dideoxy-2-ethyl-5-[(2S,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxooctan-2-yl]-4-methyl-1-C-methyl-alpha-D-ribopyranose","2-(5'-Methylthio)pentylmalic acid","(1R,2S)-Naphthalene 1,2-oxide","4-Methylcatechol","6-Mercaptopurine ribonucleoside 5'-diphosphate","Limonene-1,2-diol","3-{[O-6-deoxy-alpha-L-mannopyranosyl-(1->3)-O-2,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one","murucoidin VII","4-methyl-hexanoic acid","neg_1162","neg_2495","neg_1161","neg_1160","neg_2490","2,5-Dimethyl-8-hydroxynaphthopyrone-10-O-beta-D-glucoside","neg_2491","neg_1164","neg_2493","(6E,8S,9S,10R)-4,5,9,10-tetrahydro-8,9-dihydroxy-10-propyl-3H-oxecin-2(8H)-one","2-Aminomuconate 6-semialdehyde","(22R,24ξ)-Ergost-5-ene-3β,22,25,28-tetrol","neg_2483","neg_1151","neg_1150","Scutellarein 7-neohesperidoside","neg_1155","neg_1154","neg_1153","4-methyl-3-propylsulfanylphenol","neg_1159","neg_1158","neg_1157","2,3-Dimethylbenzofuran","neg_1156","neg_2488","neg_1184","neg_1183","neg_1182","neg_1181","neg_1187","neg_1186","neg_1185","neg_1189","[(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate","(+)-polyrhacitide B","(+)-polyrhacitide A","3alpha-acetoxy-21R-methoxy-17alpha-20S-21,23R-epoxyapotirucall-14,25-dien-7alpha,24R-diol","neg_1178","Valylvaline","trans-Î2-11-methyl-Dodecenoic Acid","metatacarboline C","15,16-Dihydrotanshindiol B","(25S)-ruscogenin 1-O-beta-D-xylopyranosyl-(1->3)-alpha-L-arabinopyranoside","HAEMATOMMIC ACID, ETHYL ESTER","Tetradecylsulfate","pos_8295","pos_8294","pos_8296","pos_8299","pos_8298","Isoginsenoside Rh3","pos_8284","pos_8283","pos_8286","pos_8288","pos_8289","pos_8291","pos_8290","pos_8293","pos_8273","pos_8272","pos_8275","pos_8274","pos_8277","pos_8279","Glycocholate","pos_8278","pos_8282","pos_8281","2-Cyclopenten-1-one,2,3,4,4,5,5-hexafluoro-","(3E,15Z)-3,15-Docosadien-1-yne","(2E)-2-decylidene-3-hydroxy-4-methoxy-4-methylbutanolide","Decahydro-2-naphthoic acid","beta-Alanyl-L-arginine","pos_8261","pos_8263","pos_8266","4,6-Methano-5H-benz[h]oxazolo[3,2-a]pyrazino[3,2,1-de][1,5]naphthyridine-7-carbonitrile,1,2,3a,4,4a,6,7,9,10,13,13b,13c-dodecahydro-9-(hydroxymethyl)-11-methoxy-12-methyl-10,13-dioxo-,(3aS,4R,4aS,6R,7S,9S,13bS,13cS)- (9CI)","Benzofuran","pos_8270","8beta,14alpha-dihydroswietenolide","Cyclohexanol","Rapanone","pos_8259","pos_8258","Entecavir","pos_8250","2-Butenoic acid, 2-methyl-, (3aR,4S,6S,8S,10S,11S,11aR)-dodecahydro-8,10-dihydroxy-6,10-dimethyl-3-methylene-4-(2-methyl-1-oxopropoxy)-2,5-dioxocyclodeca[b]furan-11-yl ester, (2Z)-","pos_8253","pos_8252","pos_8254","pos_8257","pos_8256","Gelcohol","pos_8260","Card-20(22)-enolide,3,14-dihydroxy-3-methyl-, (3b,5b)- (9CI)","Nystatin A1","pos_8248","pos_8247","Pulchellidine","11-deoxy-PGF1β","Ergosta-8,24(28)-dien-26-oicacid, 14-hydroxy-4-methyl-3,7,11-trioxo-, (4a)- (9CI)","pos_8242","pos_8241","pos_8243","pos_8246","pos_8245","pos_8237","neg_371","pos_8236","pos_8238","neg_370","pos_8231","pos_8230","pos_8233","pos_8234","neg_3705","neg_368","neg_366","neg_3703","neg_3704","neg_364","neg_365","b-D-Galactopyranoside, (3b,4a,13x)-13,23,28-trihydroxyolean-11-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®3)-O-[b-D-glucopyranosyl-(1®2)]-6-deoxy- (9CI)","neg_363","pos_8226","neg_382","pos_8225","neg_383","neg_380","pos_8227","neg_381","pos_8229","pos_8220","UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine","pos_8222","pos_8224","pos_8223","6-Heptynoic acid","Halobacillin,1-[N2-(3-hydroxy-12-methyl-1-oxotridecyl)-L-glutamine]-2-L-leucine-3-D-leucine-6-D-leucine-(9CI)","(1S,4aα)-Decahydro-4-hydroxymethyl-8aβ-methyl-6α-isopropyl-1β,4α,5α-naphthalenetriol","neg_379","neg_377","neg_375","L-Fuconate","entnangien","pos_8215","neg_393","Glycerides, C16-18 and C18-unsatd.","[(2S)-2,3-dihydroxypropyl] hexadecanoate","neg_394","pos_8217","neg_391","neg_392","5a,11a-Dehydrotetracycline","pos_8219","Medicarpin","pos_8213","neg_3727","neg_388","neg_389","neg_386","neg_3720","neg_387","neg_384","dracotanoside C","pos_8204","pos_8205","p-Coumaroyl quinic acid","pos_8207","2-(n-Undecyl)-chinolon-4","pos_8200","Cholesterol","pos_8202","pos_8201","neg_3716","neg_3717","5,7-dihydroxycoumarin 7-(6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside)","neg_3714","neg_399","neg_397","neg_398","neg_395","neg_396","Sphingosyl-phosphocholine","2-beta-D-glucopyranosyloxy-5-butoxyphenylacetic acid","Morphine","Isoniazid alpha-ketoglutaric acid","methyl acetylbotryaloate","Proansamitocin","(+-)-9-Hydroxy-4,7-E-megastigmadien-3-on","Chol-5-en-22-yne-3,20-diol,(3b)- (9CI)","neg_2450","neg_3782","neg_3783","neg_2452","neg_3780","Benzo[b]thiophene-2-carboxylicacid, 3-methoxy-","Kinamycin D","Methyl 3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-4,11-dioxo-1,3,5,13,14,14b-hexahydropicene-2-carboxylate","neg_3789","neg_2458","7-Oxotridecanoic acid","neg_2454","neg_3788","neg_2457","neg_3770","neg_2440","neg_1110","Oxacyclotetradec-11-ene-2,4-dione,5,7,9,11-tetramethyl-14-[(1R,2R,3S,4R,5R,6S)-2,4,6-trihydroxy-1,3,5-trimethyloctyl]-,(5R,7S,9R,11E,14S)-","neg_1115","Validamycin A","Validamycin B","Proclavaminic acid","neg_3774","neg_3775","neg_1117","neg_3777","neg_2472","4H-1-Benzopyran-4-one,5-(hexyloxy)-2-[3-hydroxy-4-(phosphonooxy)phenyl]-6,7-dimethoxy-","neg_2474","neg_2470","neg_308","neg_309","neg_306","neg_307","neg_304","neg_305","neg_302","neg_303","neg_300","neg_301","neg_2476","neg_2477","Geninthiocin","neg_2479","neg_3792","neg_3793","neg_2462","neg_3795","neg_3790","neg_3791","neg_2460","(-)-α-Cedrene","5-Methoxysalicylic acid","neg_317","neg_318","neg_315","neg_316","neg_313","neg_314","neg_311","neg_312","neg_2465","neg_310","neg_3797","neg_3798","neg_3799","neg_2468","4-methylumbelliferone","1'-Hydroxy-gamma-carotene glucoside","D-Galactaro-1,5-lactone","neg_328","neg_2418","neg_329","(6Z,9Z,12Z,15Z)-1,6,9,12,15-henicosapentaene","neg_326","neg_327","neg_324","(1alpha,2beta,5alpha,6beta)-form-4(15),10(14)-Germacradiene,1,2,5,6-tetrol","neg_322","neg_323","neg_320","neg_3741","neg_2410","neg_321","neg_3742","neg_3743","2-Acetylpyrrolidine","Gluconic acid","1,8-CYCLOTETRADECADIENE, (E,Z)-","9alpha-hydroxy-6beta-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-5alpha-drim-7-en-11,12-olide","neg_339","neg_3738","neg_2408","neg_337","neg_2409","neg_338","kalanchoside C","neg_335","neg_336","neg_3735","neg_333","neg_2405","alpha,gamma-Onoceradienedione","neg_334","neg_2406","neg_331","neg_332","neg_3731","neg_2401","Sedoheptulose","neg_330","neg_350","[(2S,3R,4S,5R,6S)-4,5-Dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate","Rakicidin A","neg_1100","neg_1109","neg_348","neg_349","neg_346","neg_3767","neg_347","neg_344","neg_2438","neg_345","neg_342","neg_3763","neg_2432","neg_343","neg_340","neg_2434","neg_341","neg_2435","neg_360","neg_361","neg_2420","13-Desoxypaxilline","neg_359","neg_357","neg_3756","neg_2425","neg_358","neg_3757","neg_355","neg_3758","neg_356","neg_353","neg_354","neg_351","neg_3754","neg_352","(D-Asp, ADMAdda5)Microcystin LR","neg_1084","Theasapogenol A","neg_1081","neg_1080","Oxacyclooctadeca-3,5,13,15-tetraen-2-one,18-(2,8-dihydroxy-1,3,7-trimethyl-4-oxo-5,9-undecadienyl)-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-,[7R-[3E,5E,7R*,8R*,9S*,10S*,11R*,13E,15E,17S*,18R*(1S*,2R*,3S*,5E,7S*,8R*,9E)]]-(9CI)","Caffeic Acid","Tranylcypromine glucuronide","neg_1078","neg_1077","neg_1076","1,2-dihydroxyheptadec-16-en-4-yl acetate","4-hexyl-2-[(e)-2-(2-hydroxyphenyl)ethenyl]phenol","Betaine-1","neg_1079","Cyclohexane-1-carboxylate","Sofosbuvir","Gingerglycolipid A","Fraxamoside","3-HYDROXYCOUMARIN","neg_1096","neg_1094","neg_1090","[(1S)-1-[(2R,5R)-5-[(2R)-5-[(1R)-1-Hydroxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate","neg_1041","neg_1040","Icosenoic acid","neg_1045","neg_2370","Blue pigment","neg_2371","neg_1043","neg_2372","neg_1042","(1R)-1-{(1R,2S)-2-[(1S)-1-(acetyloxy)ethyl]-2-hydroxy-1-methyl-5-oxocyclopentyl}-2-[(1R,6S,8aR)-6-{[2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-alpha-L-lyxo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-8a-methyl-2-oxo-1,2,3,5,6,7,8,8a-octahydronaphthalen-1yl]ethyl (2E)-3-phenylprop-2-enoate","neg_1049","neg_2377","neg_2362","neg_1030","neg_1034","neg_1033","neg_1032","6'-Oxolividamine","2-O-[(3R,6S)-3-(acetyloxy)-6-hydroxyeicosanoyl]glycerol","neg_1038","neg_1037","neg_1036","neg_3697","neg_2366","neg_3698","neg_3699","neg_2369","neg_2395","neg_2396","neg_1061","PE(17:1(9Z)/0:0)","neg_2394","6-Oxo-1,4,5,6-tetrahydronicotinate","16,17,18,20-tetrahydroxy-10,11,14,15-tetrahydronerylgeraniol","neg_1052","neg_1051","neg_2386","neg_1050","neg_2381","neg_1055","neg_2383","neg_1053","(4R,1'E,3'E)-4-(5'-hydroxy-3'-methyl-1',3'-pentadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one beta-D-glucopyranoside","PGE1 Alcohol","2,6-Dihydroxy-N-methylmyosmine","HoPhe-Ser-OH","neg_1057","neg_2389","pos_110","pos_111","pos_112","Sucrose","pos_117","(+/-)-1-penten-3-ol","pos_118","pos_113","pos_114","pos_115","pos_116","Kudzusaponin SA1","(1R,6R)-1,4,5,5a,6,9-Hexahydrophenazine-1,6-dicarboxylate","pos_100","pos_101","2-Isopropylmalic acid","pos_7096","pos_106","pos_7095","pos_107","pos_108","Prolyl-Methionine","pos_109","pos_102","pos_7099","pos_103","pos_104","pos_105","1-Hexanol","2H-Pyran-3-carboxylic acid, 6-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-, methyl ester","pos_131","2-Hydroxy-3-carboxybenzalpyruvate","pos_132","pos_133","b-D-Glucopyranoside, (3b,6a,16b,24S)-3-[(2-O-a-L-arabinopyranosyl-b-D-xylopyranosyl)oxy]-16,25-dihydroxy-9,19-cyclolanostane-6,24-diyl bis-(9CI)","pos_130","pos_7085","pos_7084","pos_7087","SODEFRIN","pos_7086","pos_7089","pos_135","pos_136","3-allyldecahydro-1-naphthol","pos_137","pos_138","2(5H)-Furanone,3-[(11R)-11-hydroxy-11-[(2R,2'R,5R,5'R)-octahydro-5'-[(1R)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]undecyl]-5-methyl-, (5S)-","pos_7092","pos_7091","pos_7094","pos_7093","11-Eicosenamide, (E)- (8CI,9CI)","pos_121","pos_122","pos_7074","pos_128","pos_7073","pos_129","pos_7076","Proxyphylline","pos_124","pos_7077","pos_126","2(3H)-Furanone, dihydro-5-[(5S,6E)-5-hydroxy-6-dodecen-1-yl]-, (5S)-","pos_7080","pos_7083","pos_7082","Butanoic acid, 2-amino-4-(hydroxymethylphosphinyl)-, (2R)-","Piperidine, 1-(ethylsulfonyl)-2-methyl-","pos_7063","pos_7062","pos_8393","pos_7065","pos_8396","pos_7064","pos_8395","pos_7066","pos_8397","pos_7069","pos_7070","pos_7072","aflaquinolone E","Hexadecanoic acid,11-[[O-6-deoxy-4-O-(1-oxodecyl)-a-L-mannopyranosyl-(1®4)-O-6-deoxy-3-O-(1-oxodecyl)-a-L-mannopyranosyl-(1®4)-O-6-deoxy-a-L-mannopyranosyl-(1®2)-b-D-glucopyranosyl]oxy]-,intramol. 1,2''-ester, (11S)- (9CI)","Heptadecatrienal","CDP-ethanolamine","pos_8383","pos_7051","pos_7054","pos_7053","pos_8384","pos_8387","6-O-Vanilloylajugol","circumdatin K","pos_7058","pos_8389","Ethanone, 2-(6-methoxy-3-pyridazinyl)-1-(4-methylphenyl)-","5,7-dihydroxy-2-methyl-8-(3-hydroxy-1-methyl-4-piperidinyl)-4H-1-benzopyran-4-one","Isogermafurene","pos_7061","pos_7060","pos_8391","Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-,methyl ester, (2R)- (9CI)","pos_7049","pos_7048","pos_8379","pos_7041","pos_8372","pos_7040","pos_8371","pos_8374","tert-Butyl 3,3-difluoro-5-hydroxypiperidine-1-carboxylate","pos_8373","pos_8376","pos_8375","pos_7047","pos_8378","pos_8377","pos_7050","pos_8380","pos_7038","pos_8369","1,3,2-dioxaphospholane, 2-dimethylamino-","pos_8368","pos_7039","pos_8361","pos_8360","pos_7032","pos_8363","pos_8362","7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one","pos_7034","pos_8365","pos_7033","pos_8364","pos_7036","pos_8367","6'-Oxogentamicin X2","pos_7035","pos_8366","Pro Asp Tyr","luotonin B","pos_8370","dUMP","L-Aspartate","pos_8358","neg_250","pos_7026","pos_8357","pos_198","neg_251","pos_7029","pos_199","pos_8359","pos_193","DG(20_4(8Z,11Z,14Z,17Z)_16_1(9Z)_0_0)","pos_194","pos_195","(25R)-12beta,16beta,22beta,26-(beta-D-glucopyranosyl)tetrahydroxycholest-4-en-3-one","pos_196","pos_8350","pos_8352","pos_7020","pos_8351","pos_7023","pos_8354","pos_8353","pos_7025","pos_8356","15-Deoxy-Delta12,14-PGJ2","pos_8355","neg_4919","grayanotoxane-3,5,6,7,10,14,16-heptol","neg_249","neg_4917","neg_4912","neg_247","neg_4911","neg_248","Glutathionylspermidine","neg_4914","neg_245","neg_4913","PC(16_1e_9-HODE)","neg_246","neg_243","neg_244","neg_4910","neg_241","neg_242","pos_7016","pos_8347","pos_186","neg_261","pos_8346","pos_187","neg_262","pos_7018","pos_8349","pos_188","pos_7017","pos_8348","pos_189","neg_260","pos_182","pos_183","pos_184","pos_185","pos_8341","pos_8340","pos_7012","pos_8343","pos_7011","pos_8342","pos_8345","pos_7013","pos_8344","L-alpha-monopalmitelaidoyl lysophosphatidyl choline","oxaloterpin E","neg_4905","neg_4907","neg_4901","neg_258","pos_190","neg_259","pos_191","neg_256","neg_4902","pos_192","neg_257","neg_254","neg_255","neg_252","4-Pyridoxate","neg_253","pos_7005","pos_8336","neg_272","pos_7004","pos_8335","neg_273","pos_8338","neg_270","pos_8337","neg_271","pos_7008","pos_8339","pos_7001","pos_8332","pos_8331","pos_7003","pos_8334","pos_7002","pos_8333","neg_3606","neg_4937","neg_4934","neg_3602","neg_269","neg_4933","neg_3603","neg_4936","neg_3604","neg_267","neg_268","neg_265","neg_266","neg_263","neg_264","pos_8325","neg_283","pos_8324","neg_284","pos_8327","neg_281","pos_8326","neg_282","pos_8329","pos_8328","neg_280","Deoxyuridine","pos_8321","pos_8320","pos_8323","pos_8322","7-O-acetylcytochalasin B","neg_4927","neg_4923","neg_4922","neg_278","neg_279","neg_276","neg_277","neg_4921","neg_274","neg_4920","neg_275","pos_153","neg_294","pos_154","neg_295","pos_8316","pos_155","neg_292","pos_156","neg_293","pos_8318","neg_290","pos_150","pos_151","pos_8319","pos_152","Virginiamycin M1","pos_8310","pos_157","pos_158","pos_159","pos_8311","eurochevalierine","neg_289","neg_287","neg_288","neg_285","6-amino-5[N-methylformylamino]-1-methyluracil","neg_286","pos_8303","pos_142","pos_8302","pos_143","pos_8305","pos_144","pos_8304","pos_8307","pos_8309","pos_8308","pos_141","Fumitremorgin A","pos_146","pos_147","pos_148","pos_8300","Gibberellin A53","pos_149","DAUMONE","neg_298","neg_299","Linamarin","neg_296","pos_175","pos_176","pos_177","pos_178","pos_171","pos_172","pos_173","pos_174","124853-92-5","calcaripeptide B","D-Pipecolic acid","2',7-Dihydroxy-4',5'-methylenedioxyisoflavone","pos_179","dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose","Docosahexaenoyl Ethanolamide","calcaripeptide A","pos_180","tanzawaic acid G","pos_181","13,14-Dihydro PGE1","5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone","cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene","pos_164","(E)-3-(4-Methoxy-phenyl)-acrylic acid (1S,4aR,5S,7aS)-7-hydroxymethyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-5-yl ester","pos_165","Baccatin III","pos_166","Carboxyspermidine","pos_167","pos_160","PE(19:0/17:0)","Tropine","pos_161","pos_162","Pregnane-8,12,14,17,20-pentol,3-[(O-b-D-glucopyranosyl-(1®4)-O-6-deoxy-3-O-methyl-b-D-allopyranosyl-(1®4)-O-2,6-dideoxy-3-O-methyl-b-D-arabino-hexopyranosyl-(1®4)-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]-,12-(3-methylbutanoate), (3b,5a,12b,14b,17a,20S)- (9CI)","pos_163","pos_168","2-Thiophenecarboxylic acid, 5-(3-azidobutyl)-","pos_169","1-O-(beta-D-glucopyranosyl)-(2S,3R,4E,13Z)-2-[(2'R)-2-hydroxytetradecanoylamino]-1,3-dihydroxy-4,13-docosadiene","9(S)-HOT","Thymidine, 3-(methyl-t3)-","4-Hydroxyepilupinine","pos_170","p-Benzoquinone","12xi-hydroxy-4-methyl-(13xiH)-4,8-seco-18-nor-senecionane-8,11,16-trione","neg_4992","neg_3661","9,10,18-Trihydroxystearate","neg_4994","neg_3663","neg_1002","neg_4996","neg_3665","neg_4998","neg_4997","neg_2336","neg_4981","Ac-Aib-Aib-Val-Aib-Ile-Aib-Aib-Ala-Aib-prolinol","neg_4980","neg_2320","neg_3652","(15Z)-Tetracosenoic acid","4'-Oxolividamine","Hexosyl LPE 16_0","neg_4989","neg_3657","ent-3beta-Hydroxycassa-12,15-dien-2-one","neg_4985","Nanaomycin","neg_3654","N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide","neg_3655","13(S)-HpOTrE","neg_3656","neg_3682","neg_3683","neg_2352","neg_1020","7H-Pyrrolo[2,3-d]pyrimidine-5-carboximidamide,4-amino-7-b-D-ribofuranosyl-,dihydrochloride (9CI)","2-Propenoic acid,2-methyl-,(3aR,4S,6R,10S,11S,11aS)-6-(acetyloxy)dodecahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-ylester","neg_1027","neg_1025","bicyclo[2.2.2]octane-2-carbonitrile","neg_2355","neg_2356","neg_3688","neg_2357","neg_1029","neg_3689","neg_2358","neg_3673","neg_2342","neg_1011","cis-3,4-Phenanthrenedihydrodiol-4-carboxylate","3-O-Sulfogalactosylceramide (d18_1_24_0)","Quinic acid","neg_2349","neg_1015","neg_3677","neg_1018","neg_4950","Zeaxanthin diglucoside","neg_209","6beta-(2-methylbutyryloxy)-10beta-hydroxy-3alpha,4alpha,15,16-bis-epoxy-8betaH-cleroda-13(16),14-diene-20,12-olide","neg_207","neg_208","neg_205","neg_206","neg_203","neg_4955","neg_204","neg_4958","neg_201","neg_4957","neg_3627","neg_202","neg_4951","neg_200","neg_3622","neg_4953","(4-Methylphenyl)diazene","(2R,6R)-6-((3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,8,10,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid","nigrosporapyrone B","neg_218","neg_219","neg_216","neg_217","neg_214","neg_3614","neg_215","neg_3615","neg_212","neg_4946","neg_213","neg_4941","neg_210","neg_4940","neg_3610","neg_211","neg_4943","neg_3611","neg_4942","neg_3612","neg_3640","neg_3641","neg_2310","(3R,5aR,5bR,7R,9S,11aR,13R,13bS)-7-(acetyloxy)-9-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-13-yl benzoate","neg_229","neg_2319","neg_227","neg_228","neg_4978","neg_225","neg_4977","neg_3647","neg_226","neg_223","neg_2317","neg_4979","neg_224","neg_2318","neg_221","neg_222","neg_4975","neg_3645","neg_220","neg_240","neg_3630","3-O-Caffeoyl-9-hydroxylup-20(30)-en-7-one (Querspicatin A)","Methyl lucidenate N","(4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone","2-Hydroxymyristic Acid","neg_2308","neg_238","neg_239","neg_4967","neg_236","PA(16:0e/18:0)","neg_237","neg_234","neg_235","neg_2300","neg_232","neg_3632","neg_2301","neg_233","neg_230","neg_2302","neg_231","neg_3145","neg_3146","neg_4470","neg_3141","neg_4473","neg_4478","1,4,7-Eudesmanetriol","neg_4479","neg_5794","1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate","neg_5797","neg_5796","neg_3135","neg_4466","neg_5790","neg_4460","neg_5793","neg_3130","neg_4461","neg_5792","neg_3131","17,20,23-Hexacosatrienoic acid, (Z,Z,Z)-","neg_5798","neg_3137","neg_3139","neg_3165","neg_3166","neg_3167","neg_3168","neg_4499","neg_4493","neg_4495","Secalciferol","neg_4490","1H-Pyrrole-2-carboxamide","cyclo(L-Val-N-Me-L-Val-L-Val-L-Phe-N-Me-L-Phe)","pos_1492","neg_4486","neg_4487","pos_1490","6-Deoxyerythronolide B","neg_4481","neg_4482","neg_4484","Lamivudine","pos_1498","neg_4480","2-Azaspiro[4.5]dec-8-ene-1,7-dione,4,6-dihydroxy-2-methoxy-3-methylene-10-propylidene-, (4R,5S,6S,10Z)-","pos_1496","pos_1494","Dodecanoic acid ingenol ester","neg_3158","5-{[2-(4-hydroxyphenyl)ethoxy]methyl}-1H-pyrrole-2-carbaldehyde","PI(18_1_13-HODE)","pos_1481","neg_4431","neg_5764","neg_4432","neg_5763","neg_3102","pos_1486","2-Cyclohepten-1-one, 4,5-dihydroxy-2,6,6-trimethyl-, (4S,5S)-","pos_1484","pos_1482","pos_1483","2-Methylpiperidine","neg_3108","neg_4439","(3beta,6alpha,16beta,24R)-16-(acetyloxy)-3,6-bis(alpha-L-rhamnopyranosyloxy)-25-(beta-D-xylopyranosyloxy)cycloartan-24-yl beta-D-glucopyranoside","neg_5765","Octaethylene glycol","neg_3105","1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide","neg_3106","trigochinin G","neg_5751","neg_5750","neg_5753","neg_4421","neg_4422","(1S,2S,3R,4E,6Z,9Z,16S,18R,32S,33S)-2,3-Dihydroxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-triene-18-carbaldehyde","pos_1474","neg_5759","neg_5758","neg_4428","neg_4429","neg_5755","neg_4423","neg_5756","neg_5784","neg_5783","neg_5786","neg_3123","neg_4455","neg_5780","neg_5782","neg_5781","neg_3120","2'-beta-Dihydroxychalcone","pos_2797","pos_1466","pos_2798","pos_1467","pos_2793","pos_2794","pos_1463","pos_2792","pos_2799","pos_1468","neg_3125","8,8a-Deoxyoleandolide","neg_3127","neg_5789","neg_4459","neg_3110","neg_4441","neg_3111","neg_4442","neg_5774","neg_3113","Tylosin,23-de[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]-9-deoxo-9-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-,3-acetate, (9R)- (9CI)","neg_5770","(±)12,13-DiHOME","pos_1455","pos_2787","pos_1456","pos_2784","pos_1453","pos_2785","pos_1454","pos_2782","pos_1451","pos_2783","pos_1452","pos_2781","5-Iodo-2,3-dimethylbenzoic Acid","Campesterol","neg_3118","neg_4449","neg_5776","neg_4446","neg_4447","neg_3117","1-desoxymethylsphinganine","pos_1444","pos_2776","pos_1445","pos_2773","pos_1442","pos_1440","pos_2772","pos_1441","pos_2770","L-Serine,N2-[[[(1S,2S)-1-carboxy-2-methylbutyl]amino]carbonyl]-D-lysyl-(2S)-2-amino-4-(methylsulfonyl)butanoyl-(aS)-a-aminobenzenebutanoyl-(aS)-4-hydroxy-a-(methylamino)benzenebutanoyl-, (5®1)-lactam, 5-acetate (9CI)","pos_1449","pos_1446","pos_2778","(3R,5S)-5'-[(Acetyloxy)methyl]-5-(3-furanyl)-4'β-(β-D-glucopyranosyloxy)-3',4,4',5,6',7',8',8'aβ-octahydro-2'α-methylspiro[furan-3(2H),1'(2'H)-naphthalen]-2-one","pos_1447","Gibberellin A8","pos_2764","pos_1433","pos_1434","pos_2762","pos_1431","pos_2763","pos_1432","pos_2760","8-iso Misoprostol","pos_2761","pos_1430","Oblongolide","pos_1439","pos_1437","pos_1435","trans-Cinnamic acid","Acetyl-DL-Valine","[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate","2-Indanone","pos_1422","pos_2754","pos_1423","pos_1420","Pterosin O","pos_2752","2-(3'-Methylthio)propylmalic acid","Dihydrokalafungin","dodecyl 6-hydroxyhexanoate","(4aS,5S,10bR,12R)-1,12-dimethyl-2,3,4,4a,5,6,9,10-octahydro-1H-5,10b-propano-1,7-phenanthrolin-8(7H)-one","pos_1426","pos_2758","pos_1427","pos_2755","pos_1424","pos_2756","pos_1425","pos_2742","Halovir A","pos_1411","pos_2743","pos_1412","Halovir B","pos_2740","pos_1410","pos_2749","2-(S-Glutathionyl)acetyl chloride","pos_1415","pos_1416","pos_2744","pos_1413","pos_2745","pos_1414","neg_3187","neg_3183","neg_3184","neg_3185","neg_3186","pos_1400","pos_1401","neg_3180","neg_3181","neg_3182","14-Demethyllanosterol","pos_1409","pos_1406","pos_2738","pos_1407","pos_2735","pos_1404","pos_2736","10-OPDA","pos_1405","pos_2733","pos_1402","pos_1403","20(S)-protopanaxadiol 6-O-beta-D-glucopyranosyl-20-O-alpha-D-glucopyranosyl(1->6)-beta-D-glucopyranoside","neg_3179","neg_3172","neg_3173","pos_2720","pos_2721","pos_2729","pos_2726","pos_2724","3,7-Nonadien-2-ol, 4,8-dimethyl-, (E)-","pos_2722","Ganoderol A","5-Methoxyindoleacetate","PC(18:3(9Z,12Z,15Z)/P-16:0)","pos_2710","pos_2718","pos_2715","pos_2713","pos_2714","pos_2712","β-d-Glucopyranosiduronic acid, (3β,4α,16α)-17-carboxy-16-hydroxy-23-oxo-28-norolean-12-en-3-yl","(1S,4R)-p-Mentha-2,8-dien-1-ol","pos_2707","pos_2704","pos_2703","Dihydrophloroglucinol","pos_2708","pos_2709","(E)-1-[2,4-Dihydroxy-3-[(E,1S)-1-(4-hydroxyphenyl)dec-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one","Octadecanamide, N-(1-phenylethyl)-","2-Heneicosanone","(3S,11bR)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one","(1S,3Z,7S,11S,12S)-(+)-verticilla-3,8(19)-dien-7,12,20-triol 20-acetate","1H-Azepinium, hexahydro-1,1-dimethyl-","Kalkitoxin","Pyrrole-2-carboxylic acid","Dihydrocoumarin","D-Leucine-15N","dolabelide D","Monacolin L acid","3 Hydroxycoumarin","Dhurrin","(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate","L-2-Aminoadipate adenylate","2H-Pyrrole-2-carboxamide, 3,4-dihydro-4-hydroxy-5-(3-hydroxy-2-pyridinyl)-4-methyl-","3-Hydroxystanozolol","6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone","Methymycin","acremine L","Solavetivone","25-O-methyl-FD-892","6,9-difluorobenzo[g]quinoline-5,10-dione","(2S,3S,4R)-2-aminohexadecane-1,3,4-triol","cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene","Plastoquinol-1","aquoside A","6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone","neg_5720","Dihydroxyoctadecadienoic acid","bunkankasaponin D","neg_5729","neg_5726","neg_5728","neg_5722","neg_5721","neg_5724","neg_5723","1-Methyl-4-hydroxy-6,8-dimethoxy-2-chinolon","12-Hydroxydodecanoic acid","neg_5717","neg_5711","neg_5710","neg_5712","neg_5740","neg_5742","neg_4410","5'-Phosphoribosyl-N-formylglycinamide","Dihydromuronic acid","gymnasterone C","neg_5748","neg_4416","1,3,5-trimethyl-2-n-octadecylbenzene","neg_4418","neg_5749","neg_5743","8alpha,15,16-trihydroxy-labd-13E-ene-8-O-beta-xylopyranoside","neg_5746","(5S,8R,9S,10S,11S,12Z)-8-benzoyl-2-(10,11-dihydroxy-12-hexenyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione","neg_5745","neg_5730","(3Z,6Z,9Z)-dodecatrienol","2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol","(1S,6S)-megastigman-4-en-12-ol-3,9-dione beta-D-glucopyranoside","neg_4406","neg_4407","neg_4408","neg_5733","neg_4401","neg_5732","neg_5735","Trisporic acid","(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid","Aniline","2,5-Dihydro-9-hydroxy-3-methyl-1-benzoxepin-7-carboxylic acid","Soyasaponin A3","Hexadecanoic acid,16-fluoro-","neg_5707","neg_5704","neg_5706","neg_5700","1-Palmitoyl-sn-glycero-3-phosphocholine","Irinotecan","neg_5685","neg_3022","neg_4354","neg_5687","neg_4355","neg_4356","neg_3020","neg_5682","neg_3021","8-Heptadecynoic acid","flexusine A","neg_5689","neg_4357","neg_5688","neg_3027","neg_3028","neg_4342","neg_3012","neg_3013","neg_4344","neg_5675","neg_3014","Asebotoxin I","neg_5672","neg_4340","neg_5671","Oxoglutaric acid","S-Ethylacetothioate","1-Nonadecanol","neg_3019","neg_5678","neg_4346","neg_3016","neg_3018","neg_4349","neg_3044","neg_4375","neg_4377","neg_3041","neg_4372","neg_3042","neg_3043","Soyasaponin bg","Primary fluorescent chlorophyll catabolite","neg_3048","(2r)-3-cyclopentyl-2-hydroxypropanoic Acid","neg_4365","neg_5698","neg_4366","neg_5697","neg_3036","neg_4367","neg_4360","neg_5691","neg_3030","neg_4361","neg_5694","neg_5693","neg_3032","neg_5690","3-Hydroxydodecanedioic Acid","neg_3038","(+)-testudinariol A","neg_5640","(E)-omega-oxoferulenol","Ribothymidine","Arenobufagin 3-hemisuberate","2,6E,10E-Trimethyl-2,6,10-dodecatriene","neg_5649","neg_5648","neg_5645","neg_5647","neg_5646","neg_5630","pos_1590","pos_1591","neg_4300","neg_4301","pos_1596","5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde","pos_1594","pos_1595","pos_1592","pos_1593","2 -(Butylamido)-4-hydroxybutanoic acid","neg_5638","neg_5637","neg_4307","neg_4308","neg_4309","neg_5633","neg_4303","neg_4304","neg_5635","neg_4331","pos_1580","neg_3002","neg_4333","neg_5664","neg_3003","gentiside K","pos_1587","pos_1588","PR-toxin","pos_1585","pos_1586","pos_1583","2-(4-fluoro-3-methylphenyl)cyclopropan-1-amine","pos_1581","pos_1582","(E)-8-((1S,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl)-6-methyloct-5-en-2-one","chimeramycin B","pos_1589","neg_4339","neg_3009","neg_5667","neg_4335","neg_3005","neg_4336","neg_4321","neg_5650","pos_1576","5,10-Methylenetetrahydromethanopterin","pos_1572","pos_1570","pos_1571","Oxacyclooctadeca-3,5,13,15-tetraen-2-one,18-[(1S,2R,3S)-3-[(2R,4R,5S,6R)-4-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]tetrahydro-2-hydroxy-5-methyl-6-(1E)-1-propen-1-yl-2H-pyran-2-yl]-2-hydroxy-1-methylbutyl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-,(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-","methyl (11beta,12alpha,13xi,15beta)-3-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-{[(2E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate","neg_5659","neg_5656","neg_5655","neg_5658","pos_2896","pos_1565","pos_2894","pos_2892","pos_2893","pos_1562","12'-hydroxy-7'-multijuguinone","Thiourocanic acid","Acetyl-DL-Leucine","Picras-3-en-21-oicacid,15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-,methyl ester, (1b,11b,12a,15b)-","neg_3097","R-THMF","neg_3098","pos_2885","neg_3091","5-Methylthioribose","neg_3092","pos_2883","pos_1552","neg_3093","pos_2884","pos_2881","pos_1551","pos_1559","pos_2887","pos_2888","(3S,6S,12S,15S,21S,24S,27S)-24-Benzyl-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12,21-bis(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone","pos_1543","pos_2875","pos_1544","pos_2873","pos_2870","pos_2871","pos_1540","pos_2879","pos_2876","pos_1545","pos_2877","4-Pyridinecarboxaldehyde, 1,2-dihydro-1-hydroxy-3-(phenylmethyl)-","pos_1533","pos_2861","pos_1530","pos_2860","pos_2869","pos_1539","pos_2867","pos_2868","pos_2865","pos_1534","pos_1535","neg_4397","neg_3067","neg_4399","neg_4393","neg_4394","Gestodene metabolite 4","neg_4396","pos_2853","pos_2850","pos_2851","pos_1529","pos_2858","pos_2859","pos_2856","2(5H)-Furanone, 3-[(17R)-17-hydroxy-17-[(2R,5R)-tetrahydro-5-[(1S)-1-hydroxyundecyl]-2-furanyl]heptadecyl]-5-methyl-, rel-","pos_1526","pos_2854","Dihomo-gamma-linolenoylethanolamide","pos_2855","pos_1524","Heptane, 1-isothiocyanato-7-(methylthio)-","neg_3057","neg_3058","neg_4389","neg_4382","neg_3052","neg_4384","neg_4385","pos_2841","Empedopeptin","neg_4380","pos_2840","neg_4381","pos_2847","pos_1514","pos_1515","(2S,3S,4R,8Z)-1-O-(beta-D-galactopyranosyl)-2N-[(2'R)-2'-hydroxy-19'(Z)-docosanoylamino]-8(Z)-octadecene-1,3-4-triol","D-Alanine,N-(cyclohexylcarbonyl)-,(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-ylester","(E)-4-Hydroxyphenylacetaldehyde oxime","neg_3089","neg_3084","neg_3085","pos_2830","neg_3080","pos_1500","neg_3081","pos_2838","pos_1508","pos_1505","pos_2835","pos_2833","3-[2-Methyl-1-[[2-[2-[2-(oxidoamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]butyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylic acid","neg_3077","neg_3073","D-arabino-Hex-1-enitol,2-(acetylamino)-1,5-anhydro-2-deoxy- (9CI)","neg_3075","(3R,4R,5S)-3-Hexyldihydro-4-hydroxy-5-methyl-2(3H)-furanone","pos_2827","pos_2825","3,7,11-Trimethyl-1,3E,6E,10-dodecatetraene","pos_2829","N-Carboxyacetyl-D-phenylalanine","L-Anticapsin","pos_2815","pos_2812","pos_2813","5-Hydroxyindolepyruvate","pos_2810","pos_2811","FR900359","6-Eicosenoic acid,2-[(aminoiminomethyl)amino]-3,4,5,14-tetrahydroxy-, (2S,3R,4R,5S,6E,14R)-","Ajmaline","pos_2818","pos_2819","Myristoyl-EA","5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone","2,3-diketo-friedelin","pos_2806","pos_2803","pos_2804","pos_2800","3-Cyclohexene-1-carboxylicacid, 2-amino-4-methyl-","14-deoxyparsonsianidine","pos_2807","1,2,4-Benzenetriol, 6-(8Z,11Z)-8,11-heptadecadienyl-, 1-acetate","Epicyclonerodiol oxide","L-Fucose 1-phosphate","S-Formylglutathione","17betaH-Strophanthosid","P1-uridyl-P2-phenyl diphosphate","4,5-dihydro-19-S-methylgeldanamycin","1-O-beta-D-xylopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->3)]-beta-D-fucopyranosyl-(23S,24S)-spirosta-5,25(27)diene-1beta,3beta,23alpha,24alpha-tetrol 24-O-alpha-L-arabinopyranoside","(-)-3-[(3-Furanyl)methyl]-4-(1-methylethyl)-2-cyclohexen-1-one","1,5-Difluoro-3-methoxy-2-nitrobenzene","Ala-Ile","12-Oxo-2t-octadecansaeurepiperidid","16-phenoxy tetranor Prostaglandin A2","3-Hydroxytetradecanoic acid","7-Oxo-11-dodecenoic acid","Lovastatin acid","Himbacine","Nigericin, (28S)- (9CI)","12-Demethyl-11,12-dehydropaspaline","Nigericin, 30-deoxy-","4-(morpholin-4-yl)-4-oxobutanoic acid","23,27-Epoxy-3-oxolanosta-7,23,25(27)-trien-26-oic acid","(3aS,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione","octadecadienoic acid amide","4H-Pyrrolo[2,1-d]-1,3,5-dithiazine,tetrahydro-2,4-dimethyl-, [2S-(2a,4a,8ab)]- (9CI)","S-Methyl-L-methionine","Glycerol 1-Monobutyrate (Technical Grade)","Cholic acid","2-Carboxy-2-hydroxy-8-carboxychromene","neg_5609","3-O-2)-beta-D-galactopyranosyl(1->2)-beta-D-glucuronopyranosyl>kuzusapogenol","neg_5604","neg_5600","Arbutin","N-Hydroxy-L-tyrosine","Cyclooctat-9-ene-5,7-diol","Isoniazid pyruvate","neg_5627","neg_5626","neg_5629","neg_5622","neg_5625","neg_5624","11-Heptadecen-1-ol, (Z)-","cis-Acetylacrylate","3-O-acetylbotcineric acid","Deoxyguanosine","b-D-Glucopyranoside, (3b)-stigmast-5-en-3-yl6-O-[1-deoxy-2-O-(1-oxohexadecyl)-D-myo-inositol-1-yl]- (9CI)","neg_5616","neg_5618","neg_5617","neg_5614","6-Keto-prostaglandin F1alpha","2-[(L-Alanin-3-ylcarbamoyl)methyl]-2-hydroxybutanedioate","N-Acetyl-L-citrulline","HAEMATOMMIC ACID","9-oxo-gamma-humulene","(2R,6E,8S)-8-Hydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one","[2-[docosa-7.10.13.16-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid","1-(1-Pyrrolidinyl)-2-propanone","nostopeptolide A1","Pseudaminic acid","3,6-Nonadien-1-ol","THTA","2-Methyl-3-(4'-fluorobenzoyl)indole","4-Cyclododecen-1-ol","19-Chloroproansamitocin","Bicyclo[2.2.1]hept-5-ene-2-carboxamide, N,N,3-trimethyl-","3-Hydroxymethylenetanshinquinone","1-(3-Hydroxybut-1-yn-1-yl)-2,2,6-trimethylcyclohexane-1,4-diol","11-deoxy-16,16-dimethyl-PGE2","2-(1-Methylpiperidin-3-yl)acetic acid","2-Furanpropanol, α-ethyltetrahydro-","Cer 18:0;3/18:0;1","1-Naphthalenecarbothioic acid","neg_2053","neg_3386","Leucinostatin A, 9-(N-(2-amino-1-methylethyl)-beta-alaninamide)-, (9(S))-","pos_1280","pos_1281","neg_3388","neg_2050","9,10-DHOME","neg_3381","(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol","neg_3382","Staphyloferrin B","neg_3383","neg_2055","neg_3384","pos_1286","13(S)-HOTrE","(S)-6-O-Methylnorlaudanosoline","Cyclopenta[c]pyrrole-1-carboxylicacid, 4-fluorooctahydro-","(-)-trans-C75","autolytimycin","pos_1271","neg_3374","neg_2042","neg_3375","neg_3376","neg_2040","pos_1270","neg_3377","2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid","pos_1279","pos_1277","pos_1276","Maduropeptin chromophore","tetradeca-7,9-dien-1-ol","neg_2049","1-(18-Methyleicosanoyl)-glycerol","3-Dimethylallyl-4-hydroxyphenylpyruvate","pos_2592","pos_2590","Furfural","neg_2079","neg_2076","pos_2599","pos_1268","pos_1269","pos_1266","pos_1267","pos_2596","neg_2070","11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(2-methylpropyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone","pos_1263","pos_2580","neg_2064","pos_2581","pos_1250","neg_3398","neg_3392","5-Oxoavermectin ''2b'' aglycone","pos_1258","pos_2586","pos_1256","neg_2060","pos_2585","pos_2582","(+)-heliconol A","pos_2583","pos_1252","4-O-[alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranosyl]-1-hydroxymethyl-3,5-dimethoxybenzene","Oleamide","neg_3341","neg_4672","pos_2570","neg_4674","neg_2012","neg_4670","neg_2011","(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl acetate","neg_4671","neg_2010","pos_2577","pos_2578","13-O-alpha-rhamnopyranosyl-(+)-3beta-hydroxymanool","pos_1247","pos_2575","pos_1244","pos_2576","pos_2573","pos_2574","pos_2571","pos_1240","pos_2572","4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione","pos_2579","pos_1248","pos_1249","neg_2016","8-Amino-7-oxononanoate","neg_2015","neg_2014","neg_3346","neg_3347","neg_4678","neg_2019","neg_3348","neg_2018","neg_5992","neg_3331","neg_4662","neg_4663","25-Acetylvulgaroside","neg_2000","pos_2566","Kurilensoside G","pos_1235","pos_3897","pos_2564","Oleoyl sarcosine","pos_1233","pos_3895","Benzyl alcohol","pos_1234","pos_2562","pos_3894","pos_2563","pos_3893","pos_2560","pos_2561","pos_3891","pos_1230","pos_1239","(6R)-4,5,6,7,8,8aβ-Hexahydro-6β-hydroxy-3,8α-dimethylazulen-2(1H)-one","pos_2568","pos_3899","UMP","neg_2003","neg_5997","neg_5996","neg_2008","neg_5998","neg_3337","neg_2007","neg_4694","neg_2031","Acetaldehyde butyl phenethyl acetal","neg_3364","neg_3366","neg_2035","neg_4691","neg_2034","neg_3361","neg_4692","neg_2032","pos_3887","pos_1224","pos_2556","cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","pos_2553","pos_3885","pos_2554","pos_3884","pos_2551","[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-Dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate","pos_3883","2-amino-9-methanesulfinylnonanoic acid","pos_1220","4-cyclopentyl-2-methylbutan-2-ol","pos_3882","pos_1221","pos_3881","2'-Deoxy-N3-methyluridine","pos_2559","pos_1229","pos_3889","pos_2558","pos_3888","neg_2039","neg_2037","neg_2036","neg_4698","neg_4699","neg_3369","methyl-1,4-benzoquinone","neg_3352","neg_4683","neg_2020","neg_3353","neg_3354","neg_4685","2-C-Methyl-D-erythritol 4-phosphate","neg_4686","neg_2024","neg_4680","neg_3351","neg_4682","pos_2544","pos_1213","pos_2545","pos_3875","pos_1214","pos_2542","pos_3874","pos_2543","pos_3873","pos_1212","pos_3872","pos_2541","pos_3871","pos_1210","pos_3870","pos_1219","pos_2548","pos_3879","pos_1218","pos_2546","pos_1215","pos_2547","pos_3877","neg_2028","Isomaltotriose","neg_3357","neg_4688","neg_3359","Stearidonic acid","Decanoate","pos_2533","pos_3865","pos_1202","PC(20_4(8Z,11Z,14Z,17Z)_P-18_1(11Z))","pos_2534","pos_2531","pos_2532","pos_1201","pos_3861","10-Deoxymethynolide","pos_2539","pos_1208","pos_1209","pos_2537","pos_3869","pos_1206","pos_2538","pos_2535","7-Hydroxy-6-methyl-8-ribityllumazine","pos_3867","pos_1204","(-)-Jasmonic acid","pos_2536","pos_3866","Nakijiquinone C","Phe Ile","pos_2522","pos_2523","pos_3853","pos_3852","pos_2521","pos_3851","pos_3850","pos_2528","pos_2529","pos_3859","pos_2526","pos_2527","pos_3857","pos_2524","pos_3856","CAI-1","2-Hydroxy-8-methylchromene-2-carboxylate","pos_3843","pos_2512","pos_3840","pos_2519","Nivalenol","pos_3849","pos_3848","pos_3847","pos_3846","pos_2513","pos_3845","pos_2514","pos_3844","Idebenone Metabolite (Benzenebutanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-)","pos_2501","pos_3831","9,10,11,14-tetrahydroxyoctadec-12-ynoic acid","pos_3830","N-Heptanoylhomoserine lactone","pos_2508","pos_2509","pos_2506","6-Methoxyluteolin 7-glucuronide methyl ester","pos_2507","pos_3837","pos_3836","pos_2505","pos_3835","pos_3833","neg_2097","Succinylmonocholine","neg_2094","neg_2099","neg_2098","pos_3821","p-Salicylic acid","neg_2093","neg_2092","neg_2090","Volicitin","pos_3829","pos_3828","pos_3827","pos_3825","pos_3824","pos_3822","9,12-Octadecadiynoic Acid","neg_2084","neg_2083","C14:5n-1,3,5,7,9","neg_2089","neg_2088","pos_3810","3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylic acid","neg_2082","Glyceryl monoricinoleate","pos_3815","pos_3814","pos_3813","pos_3812","pos_3811","9-Octadecenoic acid(9Z)-, 2-(2-hydroxypropoxy)-1-methylethyl ester (9CI)","pos_3819","Restricticin","pos_3806","pos_3805","2'''-N-Acetyl-6'''-deamino-6'''-hydroxyparomomycin II","pos_3804","pos_3803","pos_3801","6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxypyran-2-one","2,3-dihydro-19-hydroxy-3beta-O-sulfate withaferin A","(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide","mortonin C","Epothilone A","8-methoxy-3,5-dimethylisoquinolin-6-ol","5,8,11-Heptadecatrien-1-ol","Didemnin B","Cyclomarin A","Hexadecanoic acid,11-[[O-(E)-6-deoxy-4-O-(2-methyl-1-oxo-2-butenyl)-b-D-glucopyranosyl-(1®4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-a-L-mannopyranosyl-(1®2)-O-b-D-glucopyranosyl-(1®2)-6-deoxy-b-D-galactopyranosyl]oxy]-, intramol. 1,3'''-ester,(S)- (9CI)","(1R,3E,7S,9S,10E,12E,14R,15R)-9-Hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione","Erythronolide A,10,11-didehydro-6-demethyl-9-deoxo-3,5,11-trideoxy-6,17-epoxy-4-hydroxy-6-O-methyl-3-oxo-(9CI)","Isochorismate","6-O-Methyl-N-deacetylisoipecoside aglycon","17-Hydroxyheptadecanoic acid","Sinapoyl aldehyde","neg_5909","neg_5906","neg_5908","neg_5907","neg_5902","neg_5904","Oleamide (9-Octadecenamide)","Dammar-23-en-16-one, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-20,25-dihydroxy-30-[(6-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-, (3β,23E)- (9CI)","dendrodolide A","1H-imidazole-5-sulfonic acid","(2E,4E)-2,4-Dodecadienoic acid","Undecaprenyl phosphate alpha-L-Ara4FN","(23S)-17alpha,23-epoxy-29-hydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->2)-O-alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-27-norlanost-8-ene-15,24-dione","12,17-dihydroxy-18-oxo-18,20:22,25-diepoxylanost-9(11)-en-3-yl 3-O-methylhexopyranosyl-(1->3)hexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->2)pentopyranoside","3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B","Azacitidine","4-Methyl-1-phenyl-2-pentanone","Decarestrictine G","N-Octanoyl-L-homoserine lactone","(2S,3R)-(-)-3-hydroxybaikiain","(3R,5S,6S,7E,9S)-megastiman-7-ene-3,5,6,9-tetraol","Isotabtoxin","4-Tridecynoic acid","(-)-rishitin","6-pentadecyl Salicylic Acid","Thiazolo[3,2-a]purin-9(3H)-one,6,7-dihydro-3-b-D-ribofuranosyl-","Ser Ser Ser Ser","1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol","neg_5962","neg_4630","neg_5961","neg_3300","neg_4631","hesseltin B","(2S,4R)-4-Acetaminopipecolsaeure","Armillaripin","2-Tetradecanol","Chitobiose","neg_5968","neg_3305","neg_4636","neg_3307","neg_5969","neg_3308","neg_3301","neg_4632","neg_5963","neg_5966","neg_3303","5,12-Naphthacenedione,8-ethyl-7,8,9,10-tetrahydro-1,4,6,8,11-pentahydroxy-7-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]-3-(dimethylamino)-a-L-lyxo-hexopyranosyl]oxy]- (9CI)","neg_4634","neg_5965","neg_5951","neg_5950","neg_4620","neg_4625","neg_5959","neg_4627","neg_4628","neg_5953","neg_4621","neg_5952","neg_5955","neg_5954","neg_5982","neg_4650","neg_3320","neg_5984","neg_4652","neg_5983","Glycine, (bR)-b,3-dihydroxy-N-methyl-L-tyrosyl-L-valyl-3-hydroxy-L-isoleucyl-,cyclic (13®3)-ether","9,12-Octadecadienoic acid (9Z,12Z)-, (1R)-1-ethenyl-6-[(2R,3S)-3-(6-hepten-1-yl)-2-oxiranyl]-2,4-hexadiyn-1-yl ester","neg_3327","4-amino-1-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl-1,2-dihydropyrimidin-2-one","neg_3329","neg_3323","neg_3325","neg_5987","neg_3326","neg_5972","neg_4642","Afzelechin","3-Epimer,2-Ketone-Affinogenin DII","methyl ganoderate C","neg_5979","neg_5978","neg_4649","neg_3313","neg_4644","neg_3314","neg_5976","Shikokiol B","Shikokiol C","N-Acetylmuramate","1,2,3-Oxadiazole, 4,5-dihydro-, 2-oxide","ichthyopeptin B","Indoline","neg_5928","neg_5927","neg_5929","neg_5924","neg_5923","neg_5922","neg_5921","pos_1194","pos_1195","pos_1192","1-butyl-1,2,3,4-tetrahydronaphthalene","pos_1193","pos_1190","pos_1191","pos_1198","pos_1199","(1R,5aS,6R)-4a-Hydroxy-1,4,4a,5,5a,6,9,10a-octahydrophenazine-1,6-dicarboxylate","neg_5917","neg_5916","neg_5918","neg_5915","1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-7-oxo-, (E)-","neg_5910","pos_1183","neg_5940","pos_1181","pos_1187","pos_1185","4-Hydroxyphenylpyruvic acid","neg_5949","neg_4619","neg_5946","2'-O-Methylcytidine","neg_5945","neg_5948","neg_5942","Piperidine","neg_5941","neg_5943","neg_4613","pos_1170","Viequeamide A","pos_1178","pos_1179","pos_1175","neg_5939","neg_4609","neg_5935","neg_4603","neg_5934","neg_5937","neg_4605","Vanillin","neg_5933","neg_3264","neg_4596","neg_4597","neg_3267","neg_3260","neg_4592","neg_3262","neg_4593","neg_3269","pos_1392","neg_4584","1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine","neg_4585","neg_3255","pos_1391","neg_4587","neg_3251","neg_4583","pos_1398","pos_1399","pos_1397","pos_1381","1-Hexadecanol","neg_3282","neg_3283","alpha-Methylstyrene","pos_1385","Pantothenic Acid","(+-)-3-Hydroxy-eikosansaeure","Trihomomethionine","pos_1370","neg_3275","neg_3276","1,2-Dihydroxy-5-heneicosen-4-one; (2ξ,5E)-form, 1-Ac","3alpha-Hydroxy-3,5-dihydromonacolin L acid","neg_3271","neg_3273","homoharringtonamide","(9Z)-Octadecenoic acid","pos_1379","pos_1376","pos_1377","neg_3270","26-O-beta-D-glucopyranosyl-22-methoxy-25(S)-furost-5-en-3beta,26-diol 3-O-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside]","pos_1374","pos_1375","pos_1372","dimethyl phosphorofluoridate","neg_3279","(4E,6E,d14:2) sphingosine","pos_2690","neg_4551","pos_2691","neg_5882","pos_1360","neg_5884","neg_4554","pos_2698","pos_1367","pos_2699","7beta,25-dimethoxycucurbita-5(6),23(E)-dien-19-al 3-O-beta-D-allopyranoside","pos_1368","pos_1365","pos_1366","pos_2695","pos_1361","pos_2693","pos_1362","pos_1369","neg_3228","neg_3229","Prostaglandin F2alpha","neg_5886","neg_3225","neg_4556","neg_5889","neg_3226","neg_4558","5-Oxoproline","neg_3210","neg_4541","neg_5874","neg_3211","neg_5873","astraverrucin I","pos_2687","pos_2688","pos_2685","Loganin","pos_2686","pos_1355","pos_2683","pos_1352","pos_1353","pos_2682","15,16-Epoxy-9,12-octadecadienoic acid","pos_1359","neg_3217","neg_5879","neg_3218","3-Acetyl-ginsenoside F1","neg_5876","neg_3214","neg_3216","neg_4547","neg_3242","neg_3243","neg_4574","neg_3244","neg_4570","neg_4571","neg_3241","neg_4572","pos_2676","pos_1345","pos_1346","pos_2674","pos_1343","pos_2675","pos_2672","pos_2673","pos_2670","pos_1340","pos_1349","pos_2678","pos_1347","pos_2679","neg_3246","neg_3249","neg_4562","neg_3232","neg_5895","neg_5892","neg_5891","neg_4561","pos_2665","pos_2666","pos_1332","pos_2664","pos_1333","pos_2661","pos_3992","pos_3991","pos_3990","pos_1338","pos_1339","pos_2667","pos_2668","neg_3235","neg_5899","neg_3238","Pinolenic Acid","pos_2654","pos_3986","2-Methyl-1,3-cyclohexadiene","pos_1323","pos_2655","pos_3984","pos_1321","pos_1322","pos_2650","pos_2651","pos_3981","18-Hydroxyoleate","pos_1329","PG(16:0/14:0)","pos_2658","pos_2656","pos_1325","pos_2657","pos_1326","N4-Anisoyl-2'-deoxycytidine","pos_2643","pos_1312","pos_2644","pos_3974","pos_2641","pos_2642","pos_3972","pos_1311","pos_2640","(2E,6E,12E)-19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid","pos_3970","pos_2649","2alpha,3alpha-dihydroxyurs-11,13(18)-dien-28-oic acid 28-O-beta-D-glucopyranoside","pos_1319","pos_1316","pos_2648","pos_3977","pos_2646","pos_3976","pos_1315","Perindopril","pos_3964","pos_2633","pos_3963","pos_1302","pos_2630","pos_2631","pos_3961","pos_1300","2H-Oxecin-2-one,3,4,5,6,9,10-hexahydro-6-hydroxy-10-propyl-, (6S,7E,10R)-","Propanedioic acid, 1-[(1R,3S,5R,7R,9S,10E,12E,14R,15S,18E,20E,22S,23S,25S,26S,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(1S,5E)-1-methyl-9-[[(methylamino)(methylimino)methyl]amino]-5-nonen-1-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10...","(1aR,2E,4E,14R,15aR)-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione","pos_2638","pos_1307","pos_3969","pos_1308","pos_2636","pos_2637","pos_2634","pos_1304","Isocitral","4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate","Monomenthyl succinate","pos_2621","pos_3953","pos_2622","pos_3952","2H-Pyran, 5-butyl-3,4-dihydro-","pos_2620","pos_3950","pos_2627","pos_3959","(3beta,12beta)-20-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside","5-Methylthio-D-ribose","pos_2628","pos_3958","pos_3957","pos_2626","pos_2623","pos_2624","pos_3954","Guanosine,2'-deoxy-4'-C-ethynyl- (9CI)","Tetradecanoic acid, 3-oxo-","pos_2610","pos_3942","pos_2611","pos_2618","pos_3949","pos_2616","pos_3948","pos_2617","pos_3947","pos_2614","pos_3945","pos_2612","pos_3944","Unii-9N4285K201","pos_2613","pos_3943","chiisanoside","neg_3299","neg_3296","pos_3931","pos_2600","pos_3930","neg_3290","neg_3291","pos_2607","pos_2608","pos_3938","pos_2605","pos_2606","pos_3936","pos_3935","pos_2604","pos_3934","pos_2601","pos_3933","pos_2602","pos_3932","pos_2609","pos_3920","(9Z,12Z,15Z)-Octadecatrienoic acid","pos_3927","pos_3926","pos_3925","pos_3923","4-Hydroxycitrulline","pos_3922","pos_3921","Deacetylvindoline","13(S)-HODE","Methylglyoxal","pos_3914","pos_3913","Toluene-cis-dihydrodiol","pos_3911","pos_3910","Methylcyclopentane","pos_3906","pos_3905","Bacilysin","pos_3904","pos_3903","pos_3902","pos_3900","pos_3908","pos_3907","Guanidylfungin B","L-Urobilin","Guanidylfungin A","28-Methyl-27-nonacosenoic acid","1D-myo-Inositol 1,3,4,5-tetrakisphosphate","2,7,4'-Trihydroxyisoflavanone","Cocamidopropyl betaine","4'-Apo-beta,psi-caroten-4'-al","(11E)-Tetradecen-1-ol","apigenin-7-O-beta-D-(4'',6''-p,p'-dihydroxy-mu-truxinyl)glucopyranoside","UDPMurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Lac)","hydrazidomycin A","Octanoic acid, 8-hydroxy-2-propyl-, (2R)-","6-cis-docosenamide","(2R,3S,4S)-5,5-difluoro-2,3,4-trihydroxypentanal","Digalactosyldiacylglycerol","Ambrettolide","Succinic acid","Norecasantalol","Methyl 3-eicosyl-1H-pyrrole-2-carboxylate-Methyl 3-alkylpyrrole-2-carboxylates","D-Proline","neg_5840","8-Nonen-3-one","(-)-threo-Iso(homo)3-citrate","D-Cathinone","neg_4519","neg_5847","Aureobasidin B (9CI)","neg_4515","Bicyclo[11.2.0]pentadeca-4,8,14-trien-6-one,7-hydroxy-10-(hydroxymethyl)-4,8,11,15-tetramethyl-,(1R,4E,7S,8E,10R,11R,13R)-rel-(+)- (9CI)","neg_5846","neg_4516","neg_5848","neg_5843","(9R,10R,13R,17R)-17-((R)-4-Hydroperoxy-4-isopropyl-1-methyl-hex-5-enyl)-10,13-dimethyl-1,2,9,10,11,12,13,15,16,17-decahydro-cyclopenta[a]phenanthren-3-one","neg_5842","neg_4512","neg_5844","neg_5830","13-Cycloheptyl-2-hydroxytridecanoic acid","1H-Pyrrole-2-carboxylicacid, 4-fluoro-3,5-dimethyl-","neg_4508","9-hydroxy-10-oxo-12(Z)-octadecenoic acid","neg_4505","neg_5838","neg_5837","pestalofone B","neg_4507","neg_5832","neg_4500","neg_5833","neg_4503","2-Amino-1,3-eicosanediol","neg_5862","neg_4532","dinortrixagone","β-D-Glucopyranosiduronic acid, (3β,4β)-23-hydroxy-22-oxoolean-12-en-3-yl (9CI)","(5alpha,6alpha,7alpha,22R)-5-hydroxy-1,26-dioxo-6,7:22,26-diepoxyergosta-2,24-dien-27-yl beta-D-glucopyranoside","neg_5868","neg_4538","neg_5865","neg_3202","neg_5864","neg_5867","neg_5866","neg_4536","neg_5850","neg_5852","neg_4521","buxmicrophylline I","1-Docosanoic acid","2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone","neg_5857","neg_5859","N-(14-Methylhexadecanoyl)pyrrolidine","neg_5854","neg_4522","neg_4523","neg_4524","neg_5855","neg_4525","Atrolactic acid","N,N-Dihydroxy-L-phenylalanine","1H-Indole,3-[1-(1H-indol-3-yl)-3-methyl-2-buten-1-yl]-7-(3-methyl-2-buten-1-yl)-","1,4-Epoxyphenanthrene, 5,6,7,8,9,10-hexafluoro-1,4-dihydro-","neg_5806","neg_5809","neg_5808","neg_5803","neg_5802","neg_5805","(1S,2'R,3'S,10E,12E,14S,15S,16E,19R,21S)-2'-cyclohexyl-7,15-dihydroxy-3',6,14,16-tetramethyl-3-spiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,6'-2,3-dihydropyran]one","Sphingosine-1-P (C17 base)","UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate","5,7-Diethyl-9-methyl-3E,5E,7E,9E-tridecatetraene","Azuleno[4,5-b]furan-2(3H)-one,5-(b-D-glucopyranosyloxy)decahydro-3-methyl-6,9-bis(methylene)-,(3S,3aS,5R,6aR,9aR,9bS)- (9CI)","1-Methoxy-2-methylbenzene","neg_5828","methyl 5-fluoropyrazine-2-carboxylate","Incensole","neg_5825","curassavioside E2","neg_5824","neg_5827","neg_5826","neg_5821","neg_5820","pos_1294","pos_1292","pos_1290","pos_1298","pos_1295","neg_5817","neg_5814","neg_5813","neg_5816","Biopterin","neg_5815","neg_5810","neg_5812","neg_5811","neg_5322","neg_6653","Anabaenopeptin B","neg_5321","neg_6652","neg_6655","neg_5323","2-Furoate","neg_6654","Propanedioic acid,1-[5,7,9,19,21,23,27,29,30,31-decahydroxy-13-[11-[[imino(methylamino)methyl]amino]-1,3-dimethyl-7-undecen-1-yl]-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]ester","neg_6651","neg_6650","N-alpha-acetyl lysine methyl ester","Decoyinine","3-Chloro-1,3,5-cycloheptatriene","(3beta,5beta,16beta)-3-[(6-deoxy-3-O-methyl-D-galactopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide","neg_5329","neg_6657","neg_5328","neg_6658","neg_5311","neg_6642","neg_6641","neg_5313","neg_6644","neg_6643","Delaminomycin A","neg_6640","neg_5318","neg_6649","Cyclooctatin","neg_5315","neg_6646","neg_5314","neg_6645","neg_5317","neg_6648","2-ethyl-5-methylthiophen-3(2H)-one","neg_6647","neg_5344","neg_4012","neg_6674","Albocycline","neg_5346","neg_6677","neg_6676","neg_4015","neg_5340","neg_6671","neg_6670","neg_6673","neg_5341","neg_6672","11-Oxomogroside I-E1","4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol","cycloartane-3beta,7beta,16beta,18,24R,25-hexaol 3-O-beta-D-glucopyranosyl 25-O-beta-D-xylopyranoside","4-Hydroxycinnamyl aldehyde","neg_5348","neg_6679","neg_6678","neg_4018","neg_5349","neg_4019","neg_6664","neg_4001","neg_6663","neg_5335","neg_6666","4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione","neg_5334","neg_6665","Gentiopicrin","neg_6660","neg_6662","neg_6661","neg_4000","(3S,4R)-oxolane-2,3,4-triol","Octadecanoic acid,9,10,12,13-tetrahydroxy-","Palmitaldehyde","neg_5337","neg_6668","neg_5336","neg_6667","(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene","neg_5339","neg_4007","neg_5338","neg_6669","5-Cyclopentylthiophene-2-carbaldehyde","neg_6611","neg_6610","(S)-2-(2-(2-Aminoacetamido)acetamido)-4-methylbutanoic Acid","neg_6617","neg_6616","Prostaglandin F1a-d9","neg_6619","b-D-Glucopyranosiduronic acid, (3b,4b,21b,22b)-21,23-dihydroxy-22-[[3-O-(2,3,4-tri-O-acetyl-b-D-xylopyranosyl)-a-L-arabinopyranosyl]oxy]olean-12-en-3-yl2-O-a-L-arabinopyranosyl-","neg_6613","neg_6612","neg_6615","neg_6614","neg_6600","4H-Cyclopent[f]oxacyclotridecin-4-one,1,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-,(1R,2E,6S,10E,11aS,14aR)-","2-Piperidinecarboxylicacid, 4-ethyl-, (2S,4R)-","7-[5-(3-acetoxy-6-hydroxy-2,2,6-trimethyl-cyclohexyl)-3-hydroxy-3-methyl-pentyloxy]-chromen-2-one","neg_6609","neg_6605","neg_6608","neg_6602","neg_6604","1-Deoxy-11beta-hydroxypentalenate","neg_6603","neg_5300","neg_6631","neg_6630","neg_5302","neg_6633","neg_6632","2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-trioxatrisilinane","Indolin-2-one","68964-12-5","Pseudopelletierine","neg_6639","neg_5307","neg_6638","neg_6635","neg_5303","neg_6634","neg_5306","neg_6637","(1E,4S,5E,7R)-Germacra-1(10),5-dien-11-ol","neg_6636","neg_6620","neg_6621","oliganthin A","2-methyl-1,3-Cyclohexanedione","neg_6628","neg_6627","neg_6629","neg_6624","neg_6623","neg_6625","L-Serine, N-[(2R,3R)-3-hydroxy-2,4-dimethyl-1-oxopentyl]-L-threonyl-D-alloisoleucyl-(2S)-2-(4-hydroxyphenyl)glycyl-N-methyl-L-phenylalanyl-D-allothreonyl-O-[N-[(2E)-3-[(2S)-2-[(1R)-1-hydroxyethyl]-2-oxiranyl]-1-oxo-2-propen-1-yl]glycyl]-, (6â?3)-lactone, cyclic (1'â?)-ether","neg_4077","neg_4073","(5S)-2,3-dimethyl-5-propan-2-ylcyclohex-2-en-1-one","neg_4067","neg_4063","neg_5394","neg_4064","neg_4065","alternarienonic acid","(6Z,9Z,12Z)-6,9,12-Pentadecatrien-2-one","neg_5393","neg_4061","neg_4062","20alpha,22beta-Dihydroxycholesterol","Psychosine","Phenylacetaldehyde","N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid","neg_4096","27-nor-5alpha-cholestane-3beta,4beta,5,6alpha,8,14,15alpha,24alpha-octanol","neg_4095","gamma-Amino-gamma-cyanobutanoate","4H-Imidazo[4,5-c]pyridin-4-one,2-[[4-O-(aminocarbonyl)-2-deoxy-2-[[(3S)-3,6-diamino-1-oxohexyl]amino]-b-D-gulopyranosyl]amino]-1,3a,5,6,7,7a-hexahydro-5-methyl-,(3aS,7aR)- (9CI)","neg_4087","3;xi;4S-3,7-dimethyl-6-octene-1,4-diol 1-O-beta-D-glucopyranoside","(3S,10aR)-2,3,4,4a,10,10a-Hexahydro-3,4a-dihydroxypyrano[3,2-b][1,4]benzoxazine-9-carboxylic acid","pos_1895","neg_4081","neg_4082","neg_4083","neg_4084","pos_1890","neg_4080","pos_1899","carbamic acid [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] ester","neg_5366","neg_6697","neg_4034","neg_6696","neg_4035","neg_6699","neg_5367","neg_6698","neg_5362","neg_6693","neg_6692","neg_6695","neg_5363","neg_6694","3,6-Dihydronicotinic acid","neg_4033","pos_1884","neg_6691","neg_6690","pos_1883","pos_1881","pos_1888","PS(18:1(9Z)/0:0)","pos_1887","7-epi-desacetylsenaetnin","neg_5355","neg_6686","neg_4023","neg_6685","neg_6688","neg_6687","neg_5351","neg_5350","neg_6681","neg_6684","neg_6683","neg_4022","pos_1873","pos_1874","neg_6680","pos_1871","Acetate","pos_1872","pos_1870","Mannopine","pos_1879","pos_1877","pos_1878","O-Desmethyloxotolrestat","pos_1875","pos_1876","2â?2â?Difluoro-2â?deoxycytidine","neg_5358","neg_6689","neg_5388","neg_4056","neg_5387","neg_4059","neg_4052","neg_5386","neg_5380","pos_1862","pos_1863","pos_1860","neg_4050","pos_1861","pos_1868","pos_1869","pos_1867","pos_1864","neg_5377","neg_4045","neg_5376","neg_5379","neg_4047","neg_4048","neg_5373","neg_4041","neg_5375","neg_5374","pos_1851","neg_5371","neg_5370","pos_1859","Phyllofenone B","pos_1857","pos_1858","pos_1855","BETA-D-LACTOSE","pos_1856","pos_1853","pos_1854","neg_4049","12(S)-hydroxy-16-Heptadecynoic Acid","Strigol","(22S,25S)-17alpha,26-dihydroxy-22,25-epoxyfurost-4-en-3-one","pos_1840","pos_1841","pos_1849","R-19-Methyl-1-eicosyn-3-ol","pos_1843","botryosphaerilactone A","pos_1837","Dihydroshikonofuran","5-(2,2-difluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione","pos_1835","pos_1833","(-)-3-hydroxynorallosedamine","(22R,25R)-Spirosola-3,5-dien","pos_1839","alpha-D-Sedoheptulopyranose 7-phosphate","Spirostan-12-one,3-hydroxy-, (3b,5a,25S)- (9CI)","pos_1827","pos_1825","pos_1822","pos_1820","Anabaenolysin B","Anabaenolysin A","pos_1815","Pantothenate","pos_1811","pos_1819","pos_1817","pos_1818","pos_1804","pos_1800","pos_1801","pos_1808","pos_1809","2-Hydroxy-2,4-pentadienoate","pos_1806","[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate","Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione,8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-hydroxy-6-methoxy-1,5-dimethyl-,(1aS,8R,8aR,8bS)-","(22S,23R)-22,23-epoxy-3beta,12alpha,14beta,16beta,25-pentahydroxyergosta-5,7-dien-11-one","20-Oxo-5-O-beta-mycaminosyltylactone","(R)-3-((2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-1,2-dihydropyridin-3-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)butyl acetate","2'-deoxy-8,2'-methylene-cycloguanosine","Methylgingerol","Pro Tyr","N-Acetyl-L-phenylalanine","decanoic acid [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-(1-oxodecoxy)-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl ester","1beta,3beta,6alpha-trihydroxycostic acid methyl ester","3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane","(2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5,5]undecan-4-one","1-Ethynyl-2,2,6-trimethylcyclohexanol","Hawkinsin","Cyclo[(aS)-a-[(3S,5R)-3-amino-5-hydroxy-2-oxo-1-pyrrolidinyl]-1H-imidazole-5-propanoyl-5-carboxy-L-norvalyl-N5-[(acetylamino)iminomethyl]-L-ornithyl-D-prolyl]","1,2-didocosanoyl-sn-glycero-3-phosphosulfocholine","Triacontanoic acid, 11-oxo-, methyl ester","Picras-2-en-1-one,11-(acetyloxy)-16-(b-D-glucopyranosyloxy)-13-hydroxy-2,12-dimethoxy-, (11a,12b,16a)- (9CI)","12-Oxocurvularin","8Z,11Z,14Z-heptadecatrienoic acid","3-hydroxy-3-methyl-Glutaric acid","4-Imidazolone-5-propanoate","1-Isothiocyanato-4-phenylbutane","8-Deoxy-11,13-dihydroxygrosheimin","Bisnorbiotin","debilisone B","N-(L-Arginino)succinate","L-Pyrrolysine","epsilon-Caprolactone","(9Z,11S)-octadec-9-en-11-olide","beta-D-Glucosyl crocetin","1-(3,4,5-Trihydroxypentanoyl)-β-carboline","Alpha-Calacorene","murucoidin II","Fosfomycin","2H-1-Benzopyran-2-one, 3,4-dihydro-6,7-dihydroxy-","Benz[f]azulene-2,6,8,9,10(3H)-pentol,2,4,4a,5,6,7,8,8a,9,10-decahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylene-,8,9-diacetate 10-benzoate, (2S,3aS,4aR,6S,8S,8aS,9R,10R)-","2-Cyclodecen-1-ol,8-hydroperoxy-1-methyl-7-methylene-4-(1-methylethyl)-, [1R-(1R*,2E,4R*,8S*)]-(9CI)","7-oxo-N(8)-(D-ribityl)-7,8-dihydrolumazin","(2'S,3'R)-8-hydroxysmyrindiol","murucoidin IV","(R)-p-Mentha-1,8-dien-7-ol","3,4-Dihydro-4-hydroxy-7-(hydroxymethyl)-2-methyl-1(2H)-naphthalenone; (2R,4S)-form","neg_5201","neg_6532","neg_5200","neg_6531","neg_5203","neg_6534","neg_6533","neg_6530","neg_6539","Sialyllacto-N-tetraose a","neg_5205","neg_6536","neg_6535","neg_5207","neg_6538","neg_6537","neg_6520","neg_6523","neg_6522","Paraoxon","4,4,4-Trifluoro-2-butenenitrile","Hoodigoside O","neg_6528","neg_6525","Hoodigoside E","neg_6524","neg_6527","neg_6526","neg_5223","1-epi-10-hydroxydepressin","neg_5222","neg_6556","neg_6555","neg_5221","neg_6552","neg_6551","19alpha-acetoxy-7beta,28-dihydroxyarbor-1,9(11)-dien-3-one","5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline","Estriol","neg_5227","neg_6558","neg_5226","neg_6557","neg_5228","neg_5211","neg_6542","neg_6545","neg_5213","neg_6544","2H-Pyran,2-butyl-3,6-dihydro-4,6-dimethyl-","neg_6547","neg_6549","neg_6548","L-Alanine n-butyl ester","10,27-Dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylicacid, 21-[(3-amino-3,6-dideoxy-b-D-mannopyranosyl)oxy]-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-, (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-(9CI)","paulomenol A","2-epi-5-epi-Valiolone","Fulvanine A","neg_6510","neg_6512","neg_6511","neg_6518","neg_6517","neg_6519","neg_6514","neg_6513","neg_6516","neg_6515","neg_6501","neg_6500","neg_6507","1H-Pyrrolizine-1,2,7-triol,hexahydro-3-(hydroxymethyl)-, (1R,2R,3S,7S,7aR)-","neg_6508","neg_6503","neg_6502","neg_6504","neg_5289","neg_5288","3beta-Hydroxy-20-oxo-(22/27)-hexanor-dammaran","neg_5284","neg_5281","neg_5283","neg_5282","Cyclohexane-1,2-dione","(20R,25S)-5alpha-cholestan-3beta,6alpha,15beta,16beta,26-pentaol","neg_5278","neg_5277","(1S)-1,5-secovibralactone","neg_5279","neg_5273","neg_5275","(Z)-6-Octadecenoic acid","Goniodiol","Pirimiphos-methyl","4-Phospho-D-erythronate","12-O-benzoylisolineolon 3-O-beta-D-glucopyranosyl-(1->4)-O-beta-D-diginopyranosyl-(1->4)-O-beta-D-cymaropyranosyl-(1->4)-beta-D-cymaropyranoside","caminoside C","3-O-beta-D-glucopyranosylsitosterol","6-O-beta-D-apiofuranosyl daphnogirin","PC-766B","alpha-(Methylenecyclopropyl)glycine","neg_5299","neg_5296","neg_5295","neg_5298","neg_5291","neg_5294","neg_5293","Neoabietal","1,2-Dehydroreticuline","neg_5245","neg_6576","neg_6575","neg_5247","neg_6577","neg_5241","neg_6572","neg_6571","neg_6574","neg_6570","ET-18-OCH3","(+)-Protolichesteric Acid","Tetradecanamide, 13-methyl-","neg_6579","a-D-Glucopyranoside, ethenyl","Lanthionine ketimine","neg_6565","neg_5233","neg_6564","neg_6567","(2'R,3'S)-3'-Hydroxy-4,7-bis(4-hydroxyphenyl)-2'-methylspiro[1,3-benzodioxole-2,6'-2,3-dihydropyran]-5,6-dione","neg_5235","neg_6566","neg_6561","neg_6560","neg_5232","neg_6563","neg_6562","pos_1994","pos_1995","pos_1992","pos_1993","pos_1991","pos_1999","pos_1996","4-Oxoglutaramate","Cyclohexanone, 3-methyl-3-(4-methyl-3-pentenyl)-","(3Z,6E,8E,11E)-4,6,8,10-tetramethyl-12-phenyldodeca-3,6,8,11-tetraene-2,5-dione","neg_6569","neg_6568","neg_5239","neg_5267","neg_6598","neg_5266","neg_6597","neg_5268","neg_6599","neg_5263","neg_6594","neg_6593","neg_6596","neg_5264","neg_6595","Tartaric Acid Methyl Ester","(2E,6E)-Farnesol","neg_6590","pos_1983","pos_1984","neg_5261","neg_6592","pos_1981","neg_5260","neg_6591","(S)-gamma-Calacorene","atratogenin B 3-O-beta-D-cymaropyranosyl-(1->4)-alpha-L-diginopyranosyl-(1->4)-beta-D-cymaropyranoside","8,17-Dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one,7-[(1S,3E,6S,7R,8R,9S,10S)-6,8-dihydroxy-10-methoxy-1,7,9-trimethyl-3-undecen-1-yl]-2,15-dihydroxy-10,12,14-trimethyl-,(1S,2R,4E,7S,10E,12E,14R,15S,16S)-","Aloeresin C","pos_1985","pos_1986","neg_5256","neg_6586","7-Ethoxycoumarin","Kanosamine 6-phosphate","neg_6589","neg_5257","neg_6588","neg_5252","neg_6583","neg_6584","pos_1972","pos_1973","neg_6580","pos_1971","Momordicoside K","pos_1978","Quinate","Neomethymycin","Premithramycin A3","pos_1974","pos_1975","neg_5259","neg_36","neg_37","pos_1961","pos_1960","1-Hepten-3-ol","9(S)-HPODE","pos_1967","pos_1968","pos_1965","pos_1966","pos_1963","12alpha,13alpha-Dihydroxyfumitremorgin C","pos_1964","neg_30","neg_32","neg_33","neg_27","neg_28","neg_29","neg_24","neg_25","neg_26","pos_1950","pos_1951","spinosyn beta3","2-Oxosuberate","pos_1958","pos_1959","2-Oxoindole-3-acetate","pos_1956","pos_1957","pos_1954","pos_1955","pos_1952","pos_1953","neg_20","neg_21","Kaempferol-3-O-rutinoside","neg_22","Benz[f]azulene-2,4,6,8,9,10(3H)-hexol, 2,4,4a,5,6,7,8,8a,9,10-decahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylene-, 2,4,8,9-tetraacetate 10-benzoate, (2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-","neg_16","neg_17","neg_18","neg_19","neg_12","neg_13","neg_14","(2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate","neg_15","pos_1940","2-Oxocanone,4-hydroxy-8-[(1S)-2-[(2S,3R)-3-[(2S)-2-hydroxy-3-methylbutyl]-2-methyloxiranyl]-1-methyl-2-oxoethyl]-5-methyl-, (4R,5S,8S)-","2-Amino-p-cresol","4-Hydroxyphenylglyoxylate","pos_1947","pos_1948","pos_1945","pos_1946","pos_1943","pos_1942","neg_10","neg_11","2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaen-12-one, 4,10-dihydroxy-","pos_1949","pos_1936","pos_1937","pos_1934","psilotin","pos_1935","pos_1932","pos_1933","pos_1930","pos_1931","Pipericine","pos_1939","Capillene","neg_78","Borrelidin B","pos_1925","pos_1926","pos_1923","pos_1924","pos_1921","neg_74","neg_76","Lycaconitine","neg_77","neg_70","neg_72","neg_73","Wenjine","neg_67","neg_5196","neg_68","neg_5199","neg_5198","neg_5192","neg_5194","3,3,5,5,7-Pentahydroxyflavanone 3-O-α-L-rhamnoside","pos_1910","pos_1911","trans-2-trans-4-Nonadiene","neg_63","neg_64","neg_65","pos_1918","neg_60","pos_1919","neg_61","pos_1916","pos_1917","L-Metanephrine","Kanokoside D","neg_57","neg_58","neg_59","pos_1903","pos_1904","pos_1901","Butanediamide, N1-[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]-2-[[(2,4-dihydroxyphenyl)acetyl]amino]- (9CI)","pos_1900","neg_52","(3R)-12t-Aethyl-4t,11c-dihydroxy-3r,5t,7t,11t-tetramethyl-oxacyclododec-9t-en-2,8-dion","neg_53","neg_54","pos_1909","pos_1907","pos_1908","Undecanoic acid, 2-[2-(2-hydroxyethoxy)ethoxy]ethyl ester","neg_50","pos_1905","neg_51","pos_1906","neg_45","neg_47","neg_48","octyl alpha-D-glucopyranoside","2-trans,6-trans-Farnesal","neg_42","neg_43","neg_44","neg_40","Benzenemethanol, 2-(2-aminopropoxy)-3-methyl-","IndanoMycin","3-Pyridazinamine, 6-(2-thienyl)-","1H-Indole-5-carbothioamide","(8S)-8-(b-D-glucopyranosyloxy)eicosanoic acid","[Dha7]MC-HtyR","Cyclotetradecanone, 5,9,13-trimethyl-2-(1-methylethyl)-","N-Acetylornithine","4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene","b-D-Galactopyranoside, (3b,5a,20S)-20-[(O-b-D-glucopyranosyl-(1®4)-O-2,6-dideoxy-3-O-methyl-b-D-arabino-hexopyranosyl-(1®4)-2,6-dideoxy-3-O-methyl-b-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-6-en-3-yl4-O-(4-O-acetyl-2,6-dideoxy-3-O-methyl-a-L-xylo-hexopyranosyl)-6-deoxy-3-O-methyl- (9CI)","Bis(glutathionyl)spermine disulfide","Pyridoxamine","2(5H)-Furanone, 4-[(1E)-2-[(1R,2S,4S,4aS,5R,6R,8aR)-4-(benzoyloxy)-5-ethoxydecahydro-2,6-dihydroxy-1,2,4a,5-tetramethyl-1-naphthalenyl]ethenyl]-","(8S)-8-(b-D-glucopyranosyloxy)docosanoic acid","Lansioside B","2(3H)-Benzofuranone,hexahydro-3a,6-dihydroxy-4,4,7a-trimethyl-, (3aS,6S,7aR)-rel-(-)-","(-)-debromoeudistomin K","(3S,3aR,4S,6aS,7E,13E,15aS)-3,3a,4,6a,9,10,11,12-Octahydro-12-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H-cycloundec[d]isoindole-1,15(2H)-dione","(5S)-3-[(8R,13R)-8,13-dihydroxy-13-{(2R,5R)-5-[(1R)-1-hydroxypentadecyl]tetrahydrofuran-2-yl}tridecyl]-5-methylfuran-2(5H)-one","7,8-Dehydro-3,4-dihydro-beta-ionol","2,4-Dimethyl-1,3-dioxolane","PE(19:0/19:0)","(all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol","methyl (2'R,3R,4R,4aS,7aR)-3-hydroxy-4'-[(S)-1-hydroxyethyl]-5'-oxo-3,4,4a,7a-tetrahydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate","cis-rac-N-Boc-5-oxooctahydro-1H-indole","2-Hexylfuran","(2R,3E)-2-hydroxy-N-[(2S,3R,4E,8E)-1-beta-D-glucopyranosyloxy-3-hydroxy-9-methylheptadeca-4,8-dien-2-yl]nonadec-3-enamide","2-Aminobenzoic acid","(13Z,16Z)-Docosadienoic acid","(Z)-3-Hexen-1-ol acetate","neg_4233","neg_5566","neg_4234","neg_5565","neg_5560","(S)-5-Amino-3-oxohexanoic acid","Nicotinamide-beta-riboside","2beta-Acetoxy-8-oxo-beta-cyperon","Strevertene A","neg_5568","neg_4236","Prolinamide","DL-Tyrosine, O-(4-hydroxy-3-iodo-5-(1-methylethyl)phenyl)-3,5-diiodo-","neg_5569","neg_4221","Acetylspiramycin","neg_5552","neg_5551","neg_5550","Slaframine","N-Formimino-L-aspartate","neg_4229","neg_5557","neg_4226","neg_5559","neg_4227","neg_5558","neg_4254","neg_5585","neg_5588","neg_4256","neg_5587","neg_4257","neg_4250","neg_4251","neg_5584","neg_4252","neg_4253","Benzenediazonium","neg_5580","3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoate","neg_4258","neg_5589","neg_4259","Formyl phosphate","neg_4245","neg_5576","Streptomycin","neg_5571","neg_5573","neg_4241","3-Hexenal","neg_5579","neg_4247","neg_5520","neg_5522","N-(6-Aminohexanoyl)-6-aminohexanoate","(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate","exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol","neg_5526","neg_5525","neg_5511","neg_5510","3-Furoic acid","2(3H)-Furanone, 3-hexadecylidenedihydro-4-hydroxy-5-methylene-, (3E,4R)-","neg_5517","neg_5519","neg_5518","neg_5512","neg_5515","neg_5514","neg_5542","neg_5544","neg_4212","neg_5543","neg_4213","neg_5540","Alnusone","Sambutoxin","alepposide B","Vincosamide","3-oxo-2-nor-1,3-cyclolup-1alpha,20-diol","neg_5546","neg_4214","neg_5531","neg_4200","Piperonal","neg_5532","pos_1697","pos_1698","pos_1693","pos_1694","pos_1692","neg_5539","neg_4207","neg_5538","neg_4208","neg_4209","Tyrosyl-Proline","neg_5535","neg_4203","neg_5534","neg_4204","neg_5537","neg_4205","neg_5536","berkleasmin B","pos_1684","pos_1685","pos_1682","α-Lipomycin","pos_1688","pos_1689","(±)Abscisic Acid","Lividamine","pos_1675","pos_1670","Zeatin","pos_1677","pos_1678","Gypenoside GD4","Umbelliferone","pos_1664","11-Nonadecenoic acid,2-heptyl-10-oxo-, (11E)-","pos_1665","2,3-bis(sulfanyl)butane-1,3-diol","pos_1662","pos_1663","pos_2991","pos_1660","pos_2992","pos_2990","neg_90","neg_91","pos_2997","pos_1666","2,3-Dehydro-UWM6","trans,trans-Farnesol","pos_1667","neg_96","neg_97","neg_98","neg_99","neg_92","neg_93","neg_94","neg_95","neg_89","pos_1653","Xanthosine","pos_2985","pos_1654","pos_2982","CYTOCHALASINL","pos_2980","pos_2981","pos_1650","Retinol","Myxovirescin M1,2","Amaranthussaponin I","neg_80","pos_1657","pos_2989","pos_1658","pos_2987","pos_1656","neg_86","Docosanamide","neg_81","neg_82","2-[[(10R,13R)-17-(5-Ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol","neg_83","neg_84","neg_4277","(25R)-26-O-beta-D-glucopyranosyl-22alpha-methoxy-furost-5-ene-1beta,3beta,26-triol 3-O-[alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranoside]","neg_4273","pos_1642","pos_2974","pos_1643","pos_2972","pos_1641","pos_2970","5'-Guanylic acid,7-methyl-, inner salt","pos_2977","pos_1646","pos_2978","pos_1644","pos_2976","neg_4265","neg_5596","neg_4261","neg_5592","neg_4262","neg_4263","neg_4264","pos_2962","pos_1631","pos_1632","neg_4260","2H-1,3-Thiazine-2-aceticacid, a-[(5-amino-5-carboxy-1-oxopentyl)amino]-4-carboxy-5-formyl-3,6-dihydro-,stereoisomer","pos_2968","pos_1637","pos_2969","pos_1638","pos_1635","pos_2967","pos_1636","pos_2964","pos_1633","pos_2965","pos_1634","neg_4269","neg_4299","cylindrocyclophane C","Diplodialid-C","cylindrocyclophane B","neg_4295","neg_4296","5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one","pos_2951","neg_4290","neg_4292","neg_4293","pos_1628","pos_2957","pos_1627","pos_2955","pos_1624","Lactobionic acid","pos_1623","neg_4287","neg_4288","1-Methyl-2-propylbenzene","neg_4284","pos_2940","pos_2941","pos_1610","neg_4281","pos_2948","pos_2949","pos_2946","pos_2947","pos_1616","pos_2945","pos_1614","pos_2942","pos_1611","pos_2943","pos_1612","1,2,3,4,5,10-Hexahydroazepino[3,4-b]indole","pos_2930","11-Deoxycortisol","pos_2937","2-Hydroxy-3-methoxyphenylacetonitrile","pos_2938","pos_2935","pos_1604","pos_1605","pos_2933","pos_2934","pos_1603","Hexadecanamide, 15-methyl-N-(2-phenylethyl)-","pos_2939","pos_1609","Octadecanoic acid,11-hydroxy-9,15,16-trioxo-, (-)-","(1S,2R,4aR,5R)-5-isothiocyanato-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7-hexahydronaphthalene-1,2-diol","Benzene, [4-(4-propylcyclohexyl)-1-cyclohexen-1-yl]-","(S)-Lactaldehyde","pos_2925","pos_2922","pos_2921","3-Hexenol","pos_2928","1H-Cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)- tetrone,10-butyl-5,9,10,11-tetrahydro-9- pentyl-","3beta-O-[beta-D-glucopyranosyl-(1->2)-beta-D-glucuronopyranosyl]-21beta-O-[(2E)-3,7-dimethyl-2,6-octadienoyl]-22alpha-O-(2-methylbutanoyl)-R1-barrigenol","pos_2915","pos_2916","pos_2913","pos_2914","2E-N-hexadecenoylpiperidine","pos_2911","pos_2912","Gentisic acid","pos_2910","2-acetyl-2-thiazoline","pos_2919","2(5H)-Furanone,4-(7-hydroxy-1-nonenyl)-3-methyl-, (E)-(+)- (9CI)","pos_2917","pos_2918","6-Deoxoteasterone","pos_2904","pos_2905","pos_2900","pos_2906","β-Aspartylaspartic acid","pos_2907","Tryptamine","(±)-Anisoxide","Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol","(R)-2,3-Dihydroxy-3-methylpentanoate","Gentamicin A2","Gentamicin C1","8Z,11Z,14Z-heptadecatrienal","3-Hydroxy-palmitic acid methyl ester","L-Dihydroanticapsin","7-Hydroxy Myristic Acid","Cynarasaponin C","(+)-Delta5-dehydro-1-hydroxyisocarvomenthol","Heptadecanoic acid","(3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)","b-D-Galactopyranoside,(2S)-2-hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl 6-O-a-D-galactopyranosyl-","anthracimycin","neg_6818","neg_6815","neg_6817","neg_6816","neg_6810","Inumakilactone A glycoside","neg_6813","neg_6812","Aminoparathion","L-Citrulline","smenospongine C","iturin A2","neg_6808","neg_6807","neg_6803","neg_6806","neg_6805","neg_6800","neg_6802","neg_6801","o-Methoxyphenol","neg_5506","neg_5507","neg_5501","neg_5503","Undecanedioic acid, 1-propyl ester","neg_6820","Cucumegastigmane I","N-[4-[3-(3,4-Dihydroxyphenyl)prop-2-enoylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide","neg_6822","neg_6824","2,3-Dimethyl-6-propan-2-ylcyclohexan-1-one","neg_6823","2-Methyleneglutarate","2'-Deamino-2'-hydroxy-6'-dehydroparomamine","tert-butyl 3-(sulfanylmethyl)pyrrolidine-1-carboxylate","2,4(1H,3H)-Pyrimidinedione,1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-5-iodo-, (2R-cis)- (9CI)","(DMAdda5)microcystin-LR","Colnelenic acid","Glycine, 5-oxo-L-prolyl-","His-Pro","Lithospermoside","6(2H)-Benzofuranone,hexahydro-3a,7a-dihydroxy-2-(1-hydroxy-1-methylethyl)-5-(2-propen-1-yl)-,(2R,3aR,5S,7aS)-","5-hexenal","neg_5443","neg_6774","neg_4111","neg_5442","neg_6773","neg_5445","neg_6776","neg_6775","neg_6770","neg_6772","neg_5440","neg_6771","neg_4110","Microcystin-LR","neg_4119","Unsaturated alcohol","neg_6778","neg_6777","neg_4116","neg_5449","neg_4117","neg_5448","neg_6779","neg_5432","neg_6763","neg_4100","neg_6762","neg_6765","neg_4102","neg_6764","neg_4103","neg_5430","O-Acetyl-L-serine","neg_6760","N2-Methylguanosine","Phenol","neg_5439","2,4-Octadienoic acid, 8-hydroxy-6-methyl-, (2E,4E,6R)-","neg_5436","neg_6767","pentacosa-2,4-dienoic acid","neg_6766","neg_4105","Isoprene","neg_5438","neg_6769","neg_6768","neg_4107","SM(d18_0_22_1(13Z)(OH))","neg_6796","neg_4133","neg_6795","neg_5467","neg_6798","neg_6797","neg_5461","neg_6792","neg_6791","neg_5463","neg_6794","neg_5462","neg_6793","neg_6790","METHYLSYNEPHRINE","2-cyclopropyloxazole-5-carbaldehyde","Benzenepropanamide, a-(dimethylamino)-N-[(10R,11S,16aS)-1,2,11,12,14,15,16,16a-octahydro-1,12-dioxo-10-phenyl-5,8-etheno-10H-pyrrolo[1,2-e][1,5,8]oxadiazacyclotetradecin-11-yl]-,(aS)- (9CI)","9,10,13-TriHOME","camelliquercetiside A","neg_5454","neg_6785","neg_5453","neg_6784","neg_5456","neg_6787","neg_4124","neg_6786","neg_5450","neg_6781","neg_6780","neg_5452","neg_6783","neg_5451","neg_6782","5-Fluoro-2-methoxy-3-methylpyridine","(1R,5S,6R,7R,11Z)-4-ethyl-5,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione","beta-Phocaecholate","(8e)-pentadeca-1,8-diene","neg_5458","2(5H)-Furanone, 5-methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,2'S,5R,5'R)-octahydro-5'-[(1R)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]tridecyl]-, (5S)-","neg_6789","neg_4126","neg_6788","neg_4127","neg_5459","neg_6730","p-Chlorobenzhydrol","neg_5401","neg_6732","neg_5400","neg_6731","Nivalidine","4,6-heptadienal","2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione,1-methoxy-1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-,(1R,4R)-","neg_5407","neg_5409","neg_5408","neg_6739","neg_6734","neg_5402","neg_6733","neg_5405","neg_6736","neg_6735","neg_6721","neg_6720","L-Serine, L-a-aspartyl-","LysoPG 18-1 (2n isomer)","neg_6727","neg_6726","neg_6729","neg_6728","neg_6723","neg_6722","neg_6725","neg_6724","neg_6752","neg_6751","neg_6754","neg_5422","neg_6753","4,5-Dioxopentanoate","7-Ethyl-5,6-dihydro-1,4-dimethylazulene","neg_5429","neg_5428","neg_6756","neg_6755","neg_5427","neg_6758","neg_5426","neg_6757","neg_5410","neg_6741","neg_6740","1H,10H-Pyrrolo[1,2-c]purine-10,10-diol,2,6-diamino-4-[[(aminocarbonyl)oxy]methyl]-3a,4,8,9-tetrahydro-, (3aS,4R,10aS)-","Phenol, 3-undecyl-","neg_6743","neg_6742","neg_6749","neg_5417","neg_6748","neg_5414","neg_6745","neg_6744","neg_6747","neg_4195","5(S)-HPETE","neg_4198","neg_4193","neg_4190","2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol","5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate","2'-Aminobiphenyl-2,3-diol","1,2,4-Oxadiazole, 2,3-dihydro-2-methyl-5-(trifluoromethyl)-","Nardosinone","neg_4185","neg_4186","neg_4187","neg_4180","pos_1797","neg_4181","neg_4182","pos_1795","pos_1792","pos_1793","pos_1791","Geosmin","pos_1798","pos_1799","7,14-Methano-2H,11H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one,1,3,4,6,7,13,14,14a-octahydro-2-hydroxy-, (2S,7R,14R,14aR)-","CDP-DG(16:0/16:0)","bumaldoside A","pos_1785","4H-1-Benzopyran-4-one, 2-[4-[(6-deoxy-α-L-mannopyranosyl)oxy]-3-methoxyphenyl]-3-(β-D-glucofuranosyloxy)-5,7-dihydroxy- (9CI)","pos_1780","pos_1789","pos_1787","Ganomycin I","serratane-3alpha,14alpha,15alpha,20beta,21beta,24,29-heptol","2(3H)-Furanone,dihydro-5-(1-hydroxy-2-butenyl)-4-[[4-(hydroxymethyl)phenyl]amino]- (9CI)","pos_1772","pos_1773","pos_1770","pos_1771","Oxacyclooctadeca-3,5,13,15-tetraen-2-one,18-[(1S,2R,3S)-3-[(2R,4R,5S,6R)-4-[[4-O-(aminocarbonyl)-2,6-dideoxy-b-D-arabino-hexopyranosyl]oxy]tetrahydro-2-hydroxy-5-methyl-6-(1E)-1-propen-1-yl-2H-pyran-2-yl]-2-hydroxy-1-methylbutyl]-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-,(3Z,5E,7R,8S,10R,11R,13E,15E,17S,18R)-","pos_1778","pos_1779","[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol","neg_4155","neg_5486","neg_4157","neg_5482","neg_5485","neg_5484","pos_1764","neg_5481","pos_1761","neg_5480","pos_1762","5-(2'-Formylethyl)-4,6-dihydroxypicolinate","pos_1760","9,15,22-Hentriacontatriene, (9Z,15Z,22Z)-","pos_1769","pos_1768","5-fluoro-1,3-dioxane","(3alpha,22S,25R)-3,22-dihydroxylanost-8-en-26-oic acid","neg_5476","neg_4146","neg_4141","neg_5474","pos_1752","pos_1753","pos_1750","pos_1751","pos_1758","pos_1759","pos_1756","Pyrimidin-4-yl-Methanol","pos_1757","(1S,2E,4R,6R,7E,10E,12S)-2,7,10-cembratriene-4,6,12-triol","pos_1754","pos_1755","neg_4148","O-Deacetylravidomycin","neg_5479","neg_4177","neg_4178","neg_4179","neg_4175","neg_4176","pos_1741","Montanin","neg_4170","pos_1740","neg_4172","pos_1749","pos_1747","pos_1745","pos_1743","neg_4166","neg_4167","neg_4168","neg_5499","neg_4169","neg_4162","neg_4165","neg_5490","pos_1730","3-Cresol","pos_1736","pos_1733","1-(3-methylcrotonyl)-7-(3-methylvaleryl)-10-isovaleryl-11-acetylvaltrate hydrine","9H-Oxazolo[3,2-a]thieno[3,2-d]pyrimidin-9-one,6,7-dihydro-","rac-(1R,2S)-2-ethynylcyclopentan-1-ol, trans","pos_1720","Cyclosporin F (9CI)","Cymathere lactone","pos_1725","pos_1723","pos_1721","pos_1722","Sabinene hydrate","N-Formylmethionine","pos_1729","N-lactoyl-phenylalanine","Oleanan-29-al,12,13-epoxy-3-[(O-b-D-glucopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®4)]-a-L-arabinopyranosyl)oxy]-16,23-dihydroxy-21-[[2-(methylamino)benzoyl]oxy]-,(3b,4a,12b,16b,20b,21b)-","pos_1716","pos_1717","pos_1714","pos_1712","pos_1710","(3beta,5alpha,8xi,9xi)-3,14-dihydroxy-19-oxocard-20(22)-enolide","pos_1719","(2S,3S,5S)-5-[(1S)-1-hydroxy-9-decenyl]-2-pentyltetrahydro-3-furanol","carriebowmide sulfone","10-O-Acetylisocalamendiol","Austalide L","pos_1705","pos_1706","pos_1701","pos_1700","Monoisobutyl phthalic acid","pos_1709","Rifamycin W","pos_1707","pos_1708","1H-Pyrrole-2,5-dione, 1-methyl-3-(5,6,7,8-tetrahydro-2-naphthalenyl)-","Methyl beta-D-galactoside","4(1H)-Pyridinone,2-[(1E,3S)-1,3-dimethyl-1-penten-1-yl]-2,3-dihydro-3-hydroxy-3-methyl-1-(2-methylpropyl)-5-(1-oxopropyl)-,(2R,3S)-","3-(3-oxo-1,4-oxazepan-4-yl)propanoic acid","Phytosphingosine","t-4-AMINOCROTONIC ACID (TACA)","L-Glutamyl 5-phosphate","(+)-tubelactomicin A","11-Oxomogroside IVa","blepharizone","4-guanidinobutanoic acid","Guaiol acetate","Bis(deacyl)marubajalapin I; 4D-Decanoyl, 2C-octanoyl","Flavofungin","Capsi-amide","3a,7a-dihydro-1,2,3-benzothiadiazole","Madolin I","Madolin H","Inosine","4-isopropyl-1-methylbicyclohexan-2-one","ekebergin D2","Melicopicine","ekebergin D4","3,4-Dimethylbenzoic acid","blumenol C 9-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside","6'-O-beta-D-Apiofuranosylsweroside","Megalomicin B","4-(5-methylthiophen-2-yl)-4-oxobutanoic Acid","(-)-E-cyclobuxaphylamine","3-Methyl-2-oxobutanoic acid","neg_6710","1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo-","Microcystin-FR","Pentahydroxyflavanone","Pristinamycin IA","neg_6719","neg_6716","Glucose 1-phosphate","2-Cyclopenten-1-one, 3-ethynyl-2-methyl-","neg_6715","neg_6718","neg_6717","neg_6712","neg_6711","neg_6714","3-Isochromanone","10-undecynoic acid","beta-Anhydrouzarigenin","neg_6709","neg_6708","neg_6705","neg_6704","neg_6707","neg_6706","neg_6701","γ-D-Glutamylglycine","(R)-2-Methylimino-1-phenylpropan-1-ol","Pantetheine","Parvisoflavanone","(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-(3-methyl-1-oxobutoxy)-2-oxanyl] ester","(4-tert-Butyl-phenoxy)-acetic acid","L-Aspartic Acid","(1alpha,6alpha,7alphaH)-2,4(15)-Copadiene","5-Fluoroindole-3-butyric acid","3,6-Nonadienal","(9E,12Z,15E)-octadeca-9,12,15-trienoic acid","(-)-Maackiain-3-O-glucosyl-6''-O-malonate","D-Glucuronolactone","Soyasaponin III","5,6-Dihydro-2(1H)-pyridinone","Medicoside G","Octadecanoic acid,17-(acetyloxy)-, methyl ester","pos_5882","pos_5883","pos_5884","pos_5889","pos_4558","pos_4557","pos_3225","pos_4556","pos_3224","pos_4555","pos_4553","pos_3221","pos_4552","pos_5880","2',3'-Cyclic UMP","pos_3220","pos_4551","pos_5881","Sodium (±)-2-(4-methoxyphenoxy)propionate","pos_3229","pos_4559","Moroidin","Zaragozic Acid A","norleptosphol C","pos_5871","pos_5872","pos_5874","pos_5875","pos_5876","pos_5877","pos_5878","pos_4547","pos_3215","18-epi-latrunculol A","pos_4546","pos_3214","pos_3213","pos_4544","pos_3212","2-methyl-1-oxaspiro[5.5]undec-2-en-4-one","pos_3210","pos_4541","pos_4540","pos_5870","pos_3219","pos_3218","pos_3217","pos_5879","bunkankasaponine C","(4R,5R)-4,5-Dihydroxycyclohexa-1(6),2-diene-1-carboxylate","pos_5860","pos_5862","pos_5863","pos_5864","pos_5865","pos_5866","pos_5867","5-Nonyloxytryptamine","pos_3204","pos_4535","pos_4534","5-Isoxazolidineaceticacid, a-amino-3-oxo-, (aR,5R)-rel-","pos_4533","pos_4531","pos_4530","pos_3209","pos_3208","pos_4538","pos_3206","pos_5868","Deamino-NAD+","pos_5869","pos_5850","pos_5851","pos_5852","pos_5854","pos_5856","pos_4525","pos_4524","pos_4523","pos_4520","Novamethymycin","pos_4528","pos_4527","pos_5857","pos_5858","pos_5859","pos_5840","pos_5841","9,12-Diazatricyclo[14.3.1.12,6]heneicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylicacid, 14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-,(8S,11S,14S)-","Nuezhenidic acid","pos_4513","β-D-Glucopyranoside, (1S,4E,8E,12Z)-14-(β-D-glucopyranosyloxy)-1-ethenyl-1,5,9,13-tetramethyl-4,8,12-tetradecatrien-1-yl 4-O-(6-deoxy-α-L-mannopyranosyl)-","pos_4512","pos_4511","cis-1,2-Dihydro-3-ethylcatechol","(+)-1-acetoxypinoresinol 4'-beta-D-glucoside","pos_4519","pos_4518","pos_5846","pos_5847","pos_5848","pos_5830","pos_5831","pos_5832","(R)-3-Hydroxybutanoate","pos_5834","pos_4503","hexanocucurbitacin D 2-O-beta-D-glucopyranoside","pos_4506","pos_4504","pos_5836","pos_5837","pos_5838","Physarorubinic acid A","pos_5821","Buxenin G","3-Methylindolepyruvate","(3beta,16beta,23R)-20-hydroxy-16,23:16,30-diepoxydammar-24-en-3-yl beta-D-xylopyranosyl-(1->2)-(4xi)-beta-D-xylo-hexopyranosyl-(1->3)-2-O-acetyl-alpha-L-arabinopyranoside","pos_5824","pos_5828","pos_5829","pos_5810","Cyclopenta[c]pyran-4-carboxylic acid, 6-[[[(1S,4aS,7S,7aS)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-4-yl]carbonyl]oxy]octahydro-7-methyl-3-oxo-, methyl ester, (4S,4aS,6S,7R,7aS)- (9CI)","Indolepyruvate","Aconitic acid","pos_5813","pos_5814","pos_5815","pos_5817","pos_5818","pos_5819","neg_6256","L-Phenylalanine","neg_6258","pos_5800","neg_6255","pos_5801","neg_6250","1-Deoxypentalenate","pos_5802","pos_5803","pos_5805","pos_5806","pos_5808","pos_5809","1H-Pyrrole-2-carboxaldehyde","neg_6248","neg_6247","neg_6242","neg_6241","diosgenin 3-O-alpha-L-rhamnopyranosyl-(1>3)-[6-O-palmitoxyl]-O-beta-D-galactopyranoside","2-formyl-5-(hydroxymethyl)-1H-Pyrrole-1-butanoic acid","β-D-Glucopyranosiduronic acid, (3β,16β,22α)-28-[(6-deoxy-α-L-mannopyranosyl)oxy]-16-hydroxy-22-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl 3-O-β-D-glucopyranosyl- (9CI)","neg_6279","neg_6277","neg_6270","1,25-Dihydroxyvitamin D3-26,23-lactone","digitoxigenin beta-neritrioside","Urate-3-ribonucleoside","5-Azacytidine","Benzeneacetonitrile,4-[(6-deoxy-a-L-mannopyranosyl)oxy]-","neg_6268","(+)-trans-(S)-allethrin","neg_6263","neg_6260","neg_6262","neg_6261","stelliferin D","Ancitabine (hydrochloride)","Benzo[4,5]cyclohept[1,2-e]inden-2-ol,3-[(1S)-1-aminoethyl]-9-(dimethylamino)-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydro-3a,10,10,12b-tetramethyl-,(2R,3S,3aR,9S,10aR,12aR,12bS)-","neg_6215","neg_6214","N4-Acetylaminobutanal","2-Ethoxy-1-methyl-4-(1-methylethyl)benzene","Nopaline","2-Ethylheptanoic Acid","neg_6217","4-HYDROXY-6-METHYLPYRAN-2-ONE","neg_6219","neg_6218","neg_6204","neg_6203","neg_6200","neg_6209","neg_6206","neg_6205","neg_6208","neg_6207","neg_6235","Agroclavine","neg_6231","neg_6230","5-Hydroxymethyldeoxycytidylate","neg_6238","neg_6224","neg_6225","neg_6222","neg_6221","Dodecyl alpha-D-glucopyranoside","(2alpha,3alpha,17R,18beta)-19(18->17)-abeo-28-norolean-12-ene-2,3,18,23-tetraol","D-Ribose","neg_6227","Janthitrem C","Pneumocandin D0 (9CI)","(3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-glucoside","(-)-alpha-Terpineol","cericerene-15,24-diol","(+)-(2E,4E,6E)-9-{(2S,3R)-3-hydroxy-4-[(3E,5E)-7-hydroxy-4-methyltetradeca-3,5-dienamido]-2-methylbutanamido}nona-2,4,6-trienoic acid","11-Aminoundecanoic acid","Proacacipetalin","(-)-osmundalactone","Phosphine oxide, [1,1'-biphenyl]-2-yloxo-","Carlactone","(2S)-1-O-linolenoyl-2-O-linoleoyl-3-O-[alpha-D-galactopyranosyl-(1''->6')-beta-D-galactopyranosyl]glycerol","(23R)-7beta,23-dihydroxycucurbita-5,24-dien-19-al 3-O-beta-D-allopyranoside","pos_16","neg_6179","pos_17","pos_18","pos_19","neg_6176","neg_6175","neg_6178","neg_6172","1H-Purinium,2-amino-9-(2-deoxy-b-D-erythro-pentofuranosyl)-7-(2,3-dihydroxypropyl)-6,9-dihydro-6-oxo-(9CI)","neg_6171","neg_6174","neg_6173","Tubuloside A","pos_10","Baccatin X","pos_11","Ferulate","pos_12","pos_13","pos_14","pos_15","neg_6164","Alepposide A","neg_6161","neg_6160","neg_6163","N-Benzoyl-buxodienin-E","6,7-Dimethyl-8-(D-ribityl)lumazine","L-Threonine,(2S)-4-amino-2-[[(6S)-6-methyl-1-oxooctyl]amino]butanoyl-L-threonyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-D-leucyl-L-isoleucyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-,(10®4)-lactam","Tumonoic Acid F","neg_6198","neg_6197","(1R,2R,3R)-3-hydroxy-1,2-dimethyl-1,2,3,9-tetrahydrocarbazol-4-one","neg_6193","neg_6195","neg_6192","3,4-Diiodophenol","Uridine, 5-cyano-2'-deoxy-","Oxacyclotetradecane-2,4,10-trione,14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,(3R,5R,6S,7S,9R,13S,14R)-","pos_3196","pos_3194","neg_6186","pos_3191","pos_3190","neurymenolide A","neg_6183","neg_6182","Acetoin","Citronellate","pos_3199","neg_6181","pos_3198","pos_3184","pos_3183","1-Pentadecanol","4,5-dehydrokermadecin B","2-Methyl-2-cyclopenten-1-one","pos_3189","pos_3187","(25S)-1-O-acetylspirost-5-ene-1beta,3beta-diol 3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl D-arabinofuranoside","(+)-protopraesorediosic acid","pos_3170","PS(16:0/19:0)","Cortisone acetate","pos_3176","inflatenone","pos_4495","pos_3163","pos_4494","pos_3162","pos_3161","pos_4492","pos_3160","pos_4491","Urdamycinone F","L-Serine,N-[(2R,3R,4R,5R)-3,5-dihydroxy-2,4-dimethyl-1-oxooctadecyl]-L-valyl-L-threonyl-O-acetyl-,(3®15)-lactone","pos_3168","pos_4499","pos_4498","pos_4496","pos_3153","pos_3152","pos_4483","pos_3151","pos_4482","pos_3150","pos_3159","5-Acetyl-3,4-dihydro-2H-pyrrole","pos_3157","pos_4488","pos_4487","pos_3155","pos_3154","2-Methylquinolin-4-ol","1-Naphthacenecarboxylicacid,2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-(2,6-dideoxy-a-L-lyxo-hexopyranosyl)-3-(methylamino)-a-L-lyxo-hexopyranosyl]oxy]-,methyl ester, (1R,2R,4S)-","pos_3142","pos_3140","Capsidiol","pos_4471","pos_4470","Naphtho[1,2-b]furan-6,9-dione,2,3-dihydro-4-hydroxy-3-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-7-methoxy-2,3,8-trimethyl-,(2R,3S)-rel-(-)-","pos_3149","pos_3148","pos_4479","pos_4478","pos_4477","pos_3145","pos_4475","pos_3143","pos_4474","pos_4462","pos_4461","pos_5795","Glutathionylspermine","pos_4460","pos_5796","pos_5798","pos_5799","pos_3138","pos_4469","pos_4468","pos_3136","pos_4467","pos_3135","pos_4466","pos_5791","pos_5792","pos_4463","pos_5793","2-Aminomuconate semialdehyde","Naphtho[1,2-b]furan-6,9-dione,2,3-dihydro-4-hydroxy-3-[(1E,3E)-5-hydroxy-4-methyl-1,3-pentadien-1-yl]-7-methoxy-2,3,8-trimethyl-,(2R,3R)-","pos_3120","pos_5783","pos_5785","pos_5786","pos_5787","pos_4459","pos_3127","7-Deoxyloganate","pos_3126","3-(1H-pyrrol-3-yl)prop-2-enoic acid","pos_3125","pos_3124","pos_4455","pos_5780","pos_3122","pos_3121","pos_4452","pos_5782","DS-pervicoside A","18,19-epoxy macrolactin A","pos_4440","pos_5772","pos_5774","pos_5775","pos_5776","pos_5777","pos_5778","3,4,7-Trimethyl-2E,6-octadien-1-ol","pos_3117","pos_3113","pos_3112","pos_4443","pos_4442","pos_5770","3-Deoxyguanosine","pos_3110","pos_5771","2-(trans-cinnamoyloxy-methyl)-1-butene-4-O-beta-D-glucopyranoside","4H,11H-Naphtho[2,1-b]pyrano[3,4-e]pyran-1,11(5H)-dione,9-(3,4-dimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-,(4aR,6aR,12aS,12bS)-","pos_3340","pos_4671","pos_4670","pos_4679","pos_3347","pos_4678","pos_2017","pos_3346","pos_4677","pos_3345","pos_4676","pos_4675","pos_4674","pos_3342","pos_4673","pos_2010","pos_3341","pos_4672","pos_2011","4-Guanidinobutanoate","2-Methylbenzoic acid","pos_4660","pos_5993","pos_5996","pos_5997","pos_5998","Flavone","pos_5999","pos_4668","pos_2005","pos_4667","pos_2006","pos_4666","pos_2003","pos_3334","pos_4665","pos_2004","pos_3333","24S-ethyl-2beta-hydroxy-4,7-diketo-A-norcholest-5-en-2-oic acid ethyl ester","pos_2001","pos_3332","pos_4663","pos_3331","pos_5990","pos_3330","pos_4661","pos_5991","leucosceptroid C","pos_3339","pos_2007","HYDROXYCITRIC ACID","pos_4669","pos_2008","Phenylethyl alcohol","3-O-beta-D-glucopyranosyl-14-O-(p-hydroxyphenylacetyl)-3beta,14-dihydroxycostunolide","pos_5981","pos_5982","pos_5983","pos_5984","pos_5985","pos_5986","pos_5987","Formamide, N-[2-(1,3-benzodioxol-5-yl)ethyl]-","pos_5988","pos_3326","pos_4657","pos_3325","pos_4656","pos_3324","pos_4655","pos_3323","pos_4654","pos_3322","pos_4653","pos_3321","pos_4652","pos_3320","pos_4651","pos_4650","pos_5980","pos_3329","pos_3328","pos_4659","pos_4658","pos_5989","2-Isopropyl-3,5-dimethoxy-6-methylpyrazine","2,4-Dimethylfuran","pos_5970","pos_5971","pos_5972","pos_5973","pos_5974","pos_5975","Teasterone","pos_5976","pos_4646","pos_3314","pos_4645","pos_4644","pos_3312","pos_4643","pos_4642","pos_4640","pos_3319","pos_3318","pos_4649","pos_3317","pos_4648","pos_5978","pos_5979","5-Fluorouridine monophosphate","pos_5960","pos_5961","pos_5962","pos_5963","pos_5964","pos_5965","pos_5966","pos_3303","pos_4634","pos_3302","pos_3301","pos_4632","pos_4631","pos_4630","Ketoprofen","pos_3308","pos_3307","pos_3306","pos_3305","pos_5967","pos_5968","pos_5969","3-Pyridinemethanol,a-ethyl-2,6-difluoro-","pos_5950","(4S,8aR,9S,12S,12aR)-9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one","pos_5951","pos_5952","pos_5954","pos_4624","pos_4623","pos_4622","pos_4621","pos_4620","(-)-Nephromopsinsaeure","pos_4629","pos_4625","pos_5956","pos_5957","pos_5958","2-(2-fluoro-4-hydroxyphenyl)acetic acid","pos_5959","N-Acetyl-DL-tryptophan","pos_5941","2H-Quinolizine-3-carboxaldehyde,6-(3-furanyl)-1,6,7,8,9,9a-hexahydro-9-(hydroxymethyl)-, (6S,9R,9aS)-","pos_5943","Pneumocandin B0","pos_4613","pos_4612","pos_4610","Euscaphin B","pos_4619","pos_4617","pos_4616","pos_4615","LysoPC(20:3(5Z,8Z,11Z))","pos_5947","pos_5948","pos_5949","pos_5930","pos_5931","pos_5932","pos_5933","pos_4602","Glycochenodeoxycholate","pos_4609","pos_4607","pos_4606","pos_4603","pos_5934","pos_5935","pos_5936","pos_5937","1-O-(9Z,12Z-octadecadienoyl)-3-O-[beta-D-galactopyranosyl-(1->6)-O-beta-D-galactopyranosyl-(1->6)-O-beta-D-galactopyranosyl-(1->6)-O-beta-D-galactopyranosyl] glycerol","pos_5938","neg_6138","(S)-Lactate","pos_5920","neg_6131","pos_5921","neg_6134","pos_5922","neg_6133","Polyphyllin E","neg_6130","6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone","Salvilanguiduline D","pos_5923","6,8-Dimethyl-6,7,8,9-tetradehydroergoline","pos_5924","pos_5925","pos_5926","pos_5927","pos_5928","neg_6139","4-methoxy-7H-pyrimido4,5-b1,4thiazin-6-amine","(-)-Corey Lactone Diol","3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]arjunolic acid","neg_6121","pos_5910","neg_6123","pos_5911","neg_6122","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate","pos_5912","pos_5913","pos_5915","pos_5917","neg_6128","pos_5918","pos_5919","neg_6158","neg_6159","neg_6153","neg_6156","pos_5900","pos_5909","pos_5901","pos_5902","pos_5903","pos_5904","pos_5905","pos_5906","pos_5907","pos_5908","neg_6147","neg_6146","neg_6149","neg_6142","b-D-erythro-Hex-2-enopyranuronicacid,4-[[2-amino-5-[(aminoiminomethyl)methylamino]-3-methyl-1-oxopentyl]amino]-1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,2,3,4-tetradeoxy-(9CI)","D-Xylonate","18,30-Tetratriacontadiene-2,4,12,33-tetrayne-1,6,32-triol(9CI)","4-amino-1-(beta-D-glucopyranuronosyl)pyrimidin-2(1H)-one","1-Butanone,1-(2,6-dimethyl-4-morpholinyl)-","3beta-Hydroxy-11alpha,13-dihydroparthenolide","3beta-O-beta-D-glucopyranosyl-24-methylenecholesterol","carbenicillin","lansiolic-acid,methylester","2(5H)-Furanone,5-(1-propen-1-yl)-","Azonino[3,2,1-hi]-1,4-diazonino[7,6,5-cd]indol-3(4H)-one,14-(1,1-dimethylethyl)-1,2,5,6,9,12,13,14-octahydro-5-(hydroxymethyl)-1,11-dimethyl-2-(1-methylethyl)-,(2S,5S,10Z,14R)- (9CI)","Cytidine","Aphidicolin","2-Cyclohexen-1-one, 3-(4-morpholinyl)-","Kanamycin X","neg_6114","neg_6115","neg_6112","3-Methylbutanoic acid","tumescenamide C","Alloevodionol","2-Cyclohexen-1-one, 6-(3-butenyl)-3-ethoxy-","1-Butanamine,N-nitroso-N-propyl-","neg_6118","1,1,3,3-tetrafluoropropan-2-one","neg_6103","neg_6102","neg_6101","Triphenylphosphine oxide","Priverogenin A","neg_6107","neg_6106","neg_6108","neg_6098","7alpha-Methyoxy-8-labdene-3beta,15-diol","neg_6094","neg_6091","neg_6090","neg_6093","1,11-Undecanedicarboxylic acid","Cyclobutane-1,1-dicarbonitrile","neg_6088","neg_6087","neg_6089","neg_6084","neg_6083","neg_6085","pterocephaline","23S-hydroxy-11,15-dioxo-ganoderic acid DM","neg_6080","neg_6081","Antibiotic JI-20B","Antibiotic JI-20A","[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate","(R)-4'-Phosphopantothenoyl-L-cysteine","O-BENZYL-l-SERINE","Palmityl acetate","neg_6059","neg_6058","neg_6054","neg_6057","neg_6056","neg_6051","neg_6050","neg_6053","1,3,4,5-tetrahydro-1-benzazepine-2-thione","neg_6052","o-Xylene","neg_6048","neg_6047","neg_6049","neg_6044","neg_6043","neg_6046","neg_6045","neg_6040","tamirin 6-O-angelate","neg_6042","2-Methyl-5-isopropylpyrazine","neg_6041","(3R)-3-Hydroxy-12'-apo-beta-carotin-12'-al","2,3-Bis-O-(geranylgeranyl)-sn-glycero-1-phospho-L-serine","Met-Val-OH","1,2-Propanediol,2-(2,3-dihydro-4-methoxyfuro[2,3-b]quinolin-2-yl)-","4,8,14,23,27,42-Hexatetracontahexaene-1,18,21,45-tetrayn-3-one,20,44-dihydroxy-, (4E,8Z,14Z,23E,27Z,42E)-","neg_6077","neg_6076","neg_6079","neg_6073","LysoPE(18:3(6Z,9Z,12Z)/0:0)","neg_6075","5-azauridine","N-Isopropylammelide","L-gamma-Glutamyl-(3R)-L-beta-ethynylserine","Dihydro-5-fluorouracil","3-(hydroxymethyl)-1-methyl-1,2-dihydroquinolin-2-one","neg_6069","8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate","neg_6066","neg_6068","25-Methyl-10-triacontanone","neg_6062","neg_6061","neg_6064","neg_6063","neg_6060","Nicotinuric acid","Vinylene Carbonate (Contains Up to 2% BHT)","Narchinol B","pos_3296","pos_3295","pos_3294","pos_3293","2,6-Heptadien-1-one, 7-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,6E)-","pos_3291","Ciliatocholate","Erythronolide B","5-Fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-one","pos_3299","pos_3298","pos_3297","Phylloquinone","Me ester-Salvileucolide","pos_3285","pos_3283","4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,10,12-trimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,(1R,2S,3R,6E,8S,9S,10S,12R,14E,16S)-","pos_3281","pos_3287","pos_3286","Fellutamide B (Mixture of Diastereomers, >80%)","Pyroglutamic acid","pos_3273","pos_3272","pos_3271","pos_3270","pos_3279","pos_3276","Campestanol","pos_3263","pos_4594","pos_3262","pos_4593","pos_4592","pos_3260","pos_4591","pos_4590","pos_3269","pos_3268","pos_4599","pos_4598","pos_3266","pos_4596","pos_3264","TR-saponin A methyl ester","pos_4583","pos_3251","δ-CEHC","Indole-3-acetaldehyde","pos_3259","pos_3257","pos_3256","pos_4587","pos_4586","pos_3254","6-Acetamido-3-oxohexanoate","4-(Hydroxylamino)-N,N-dimethylaniline","pos_4572","L-Fucono-1,5-lactone","pos_4570","Pyridine, 3-(1,3-cyclopentadien-1-yl)-","2-Deoxy-scyllo-inosose","Crocin","pos_3249","pos_3248","pos_3247","pos_4578","pos_4577","pos_3245","ichangin 17-beta-D-glucopyranoside","pos_3244","pos_4575","pos_4574","pos_3230","pos_4561","pos_5893","pos_4560","pos_5894","pos_5895","2-Amino-5-oxohexanoate","pos_5896","pos_5897","Decanoic acid,10-fluoro-3-methyl-","pos_5898","pos_5899","Pedatisectine F","pos_3238","pos_4569","pos_3236","pos_4567","pos_3235","pos_4566","paltolide A","pos_4565","pos_3233","pos_4564","pos_5891","2-(4-Formylphenoxy)acetamide","pos_3231","pos_5892","cis-11-Methyl-2-dodecenoic acid","pos_5640","pos_6971","neg_6411","pos_6972","pos_5642","pos_6973","neg_6413","pos_5643","neg_6412","pos_5644","3,4-Methylenedioxybenzoic acid","pos_6975","pos_5645","pos_6976","pos_5646","pos_6977","2-(2-methylpropyl)-5-isopropyl-2-cyclohexenone","pos_5647","pos_6978","pos_4316","Hexadecanoic acid,11-[(O-6-deoxy-a-L-mannopyranosyl-(1(R)2)-O-b-D-glucopyranosyl-(1(R)2)-6-deoxy-b-D-galactopyranosyl)oxy]-, (11S)-","pos_4315","pos_4314","Cycloheptanecarbonyl fluoride, 1-hydroxy- (9CI)","pos_4313","pos_4312","pos_4311","pos_4310","pos_6970","pos_4319","pos_4317","pos_5648","pos_6979","pos_5649","neg_6418","neg_6416","pos_6960","Bovinone","neg_6400","pos_5630","pos_6961","pos_6962","pos_6963","neg_6401","pos_5633","pos_6964","pos_5634","pos_6965","pos_5635","pos_6966","pos_5636","pos_4305","pos_4304","pos_4303","pos_4301","pos_4300","1-Glucosyl-gentiacaulein","pos_4309","pos_4308","pos_4307","pos_4306","pos_6968","neg_6408","Methylimidazole acetaldehyde","pos_5638","pos_6969","neg_6407","pos_5639","neg_6409","neg_6403","neg_6406","pos_6950","neg_5101","pos_6951","neg_5104","neg_6435","pos_5621","neg_6434","pos_5622","pos_6953","pos_5623","pos_6954","pos_5624","pos_6955","neg_6431","Dehypoxanthine futalosine","Adonixanthin","pos_5626","PECTOLINARIN","pos_5627","pos_6958","neg_5109","pos_5629","(4E,10alpha)-10,14-Dihydroxy-4,11-germacradien-1-one","neg_5106","Galeopsin","neg_6437","neg_5105","neg_6436","neg_6439","Glutathione","neg_5107","neg_6422","neg_6421","neg_6424","pos_5610","pos_6941","pos_5611","(5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one","pos_6944","neg_6420","pos_5614","pos_6945","all-trans-Heptaprenyl diphosphate","pos_5615","pos_6946","3H,7H-Pyrano[2,3-c]xanthene-7,11(8H)-dione,9,10-dihydro-6-hydroxy-3,3-dimethyl-9-(1-methylethenyl)-","pos_6947","neg_6429","pos_5617","pos_6948","pos_5618","pos_6949","pos_5619","neg_6425","neg_6428","pos_6930","pos_5600","pos_6931","pos_6932","pos_5602","pos_6933","pos_5603","pos_6934","b-D-Glucopyranosiduronic acid, (3b,4b,21b,22b)-21,22,23-trihydroxyolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)-","pos_5604","pos_6935","pos_5605","pos_6936","pos_5606","pos_6937","pos_5607","pos_6938","pos_6939","2,8-dimethyl-1-oxa-3,8-diazaspiro[4.5]dec-2-ene","pos_5609","Acetonitrile,[(4R,5S,6S)-6-(b-D-glucopyranosyloxy)-5-hydroxy-4-methoxy-2-cyclohexen-1-ylidene]-,(2Z)- (9CI)","pos_6920","pos_6922","pos_6923","TRIBOA-glucoside","pos_6925","pos_6926","(S)-4-Amino-5-oxopentanoate","pos_6927","pos_6928","pos_6929","(8S,9R,13R,14S,16R,17R)-3,16-Dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(E,2R)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one","pos_6910","pos_6911","pos_6912","Mycolactone D","Mycolactone F","Mycolactone C","4-Methyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyran","pos_6915","pos_6916","pos_6918","pos_6901","Oligomycin D","Oligomycin E","Oligomycin C","pos_6902","D-Erythrose 4-phosphate","6-Phospho-D-gluconate","Oxacyclodocosa-7,9,11,17,19-pentaen-2-one,5,17-dimethyl-4-methylene-22-(3-methyl-3,5-hexadien-1-yl)-16-(phosphonooxy)-","neg_6499","L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid","neg_5167","neg_6498","Amphotericin B, 8,9-dideoxy-10-hydroxy-7-oxo-","neg_5164","neg_6495","neg_5163","neg_6494","neg_5166","neg_6497","neg_6496","neg_6490","neg_5162","(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate","Phenformin","7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,3,4,6-tetrahydro-2H-quinolizine-4-carboxylic acid","1,10-Dioxacyclooctadecane-2,11-dione","Butyl Ricinoleate","neg_5157","neg_5156","neg_6487","neg_5153","neg_6484","neg_5152","neg_6483","neg_5155","neg_5154","neg_6485","neg_6480","neg_5150","2,4-Imidazolidinedione,ion(1-)","5-Dehydroavenasterol","10-Deoxymethymycin","neg_5188","neg_5183","Rifampicin","neg_5179","neg_5178","C17 Sphinganine","neg_5174","3-methylimidazo2,1-b1,3thiazole-5-carboxylic acid","neg_5173","2-(1-methyl-1H-indol-2-yl)propan-2-ol","2,4,6-undecatrienal","alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate","Isoavocadienofuran","1-hydroxy-6-(1-hydroxy-1-methylpropyl)-3-(2-methylpropyl)-2(1H)-pyrazinone","neg_5124","neg_6455","neg_6454","neg_6456","neg_6450","neg_6453","neg_5121","(22E)-11beta-hydroxy-24-norcholesta-1,4,22-trien-3-one","(1S,9R)-14-methoxycaryophylla-2(15),5Z-dien-7-one","neg_6459","neg_5127","neg_6458","neg_5129","N,N-Dipropyl-1H-indole-3-ethanamine","9-Oxononanoic acid","neg_6443","neg_6440","neg_6441","N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone","PS(14:0/19:0)","neg_6448","neg_5116","neg_6447","neg_6449","neg_5146","neg_5145","neg_6476","neg_5148","neg_5147","neg_6473","neg_6475","neg_5143","neg_6474","16-Pentacosenoic acid, (Z)-","neg_5140","neg_6471","(-)-1-p-menthene-7,8-diol","2H-Furo[3,2-b]naphtho[2,3-d]pyran-2,6,11-trione,3,3a,5,11b-tetrahydro-7,10-dihydroxy-5-methyl-8-[2,3,6-trideoxy-3-(dimethylamino)-D-arabino-hexopyranosyl]-,(3aR,5R,11bR)- (9CI)","(S)-2-Allylglycine","(20S,22S)-12alpha,22-epoxy-6beta,12beta,17beta-trihydroxy-1-oxo-witha-2,4,24-trien-26,22-olide","Protoanemonin","(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-ol","neg_5149","neg_5135","neg_6465","neg_5137","neg_6468","(1R,5RS)-7,8-dihydro-4',5,5'-trihydroxyspiro{cyclopenta[d]furo[3,4-b]pyran-1,12'(5H)-[2,10]dioxatricyclo[12.2.2.13,7]nonadeca[1(16),3,5,7(19),14,17]hexaene}-3,6,11'-trione","neg_5136","neg_5131","neg_5130","neg_5133","neg_6464","neg_6463","1-Methyluric acid","tetranor-12(S)-HETE","neg_6469","4,7,8-trimethoxy-1-methyl-1H-quinolin-2-one","Cyclopentaneoctanoic acid, 3-oxo-2-pentyl-, methyl ester","2,6-Dihydroxypseudooxynicotine","2(S)-Aminooctadecan-3(R)-ol","1-(5-Phosphoribosyl)imidazole-4-acetate","Danielone","2-Hydroxy-2H-benzo[h]chromene-2-carboxylate","Vinblastine","beta-D-Glucopyranosyl 22(R),28-epoxy-1alpha,3beta,24(S),28-tetrahydroxy-4alpha,14-dimethyl-9,19-cycloergostane-4-carboxylate","S-(Indolylmethylthiohydroximoyl)-L-cysteine","erythronolide I","N-3-Hydroxyoctanoyl-L-homoserine lactone","Dolastatin C","(2S)-1-O-linolenoyl-3-O-beta-D-galactopyranosylglycerol","Pentaethylene glycol","8'-Hydroxyabscisate","(1E)-oct-1-en-1-ol","neg_5087","neg_5089","neg_5082","neg_5085","Met Tyr Tyr Pro","neg_5081","3-Oxabicyclo[3.1.0]hexan-2-one, 4-fluoro-1,4,5-trimethyl-","N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine","neg_5079","neg_5076","neg_5075","neg_5077","neg_5071","neg_5074","neg_5070","5-Phosphooxy-L-lysine","Stachartin C","6'-Dehydro-6'-oxoparomamine","7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","[(2R,3R,6E,8S,9S,10S,12R,14E)-3-ethyl-8,10,12-trimethyl-5,13-dioxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-2-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside","pos_4297","pos_4296","pos_4293","Sesbanimide C","pos_4292","pos_4291","Sesbanimide A","pos_4290","β-D-Glucopyranosiduronic acid, (3β,16α)-17-carboxy-16-hydroxy-28-norolean-12-en-3-yl 3-O-β-D-glucopyranosyl- (9CI)","pos_4299","pos_4298","3-Hexaprenyl-4-hydroxybenzoate","pos_4286","biyouxanthone B","pos_4284","neg_5098","pos_4281","N,N-Dimethylglycine","pos_4280","cyclo[2-aminoisobutyryl-(S)-phenylalanyl-(R)-prolyl-(2S,8R,9R)-2-amino-8,9-dihydroxydecanoyl]","4-Methyl-5-(2-phosphooxyethyl)thiazole","7-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1,3-oxazepine-5,6-diol","neg_5094","neg_5090","pos_4289","3,6-Dihydropyridine","pos_4288","pos_4287","(1z)-n-(6,8-dimethyl-[1,3]dioxolo[4,5-g]quinazolin-7-ium-7-yl)-1-ethoxymethanimidate","(2xi)-2-({3-amino-6-[(3,6-diaminohexanoyl)amino]hexanoyl}amino)-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-xylo-hexopyranosylamine","(ADMAdda5)Microcystin LR","Oleandolide","pos_4271","Apigenin 4'-O-rhamnoside","pos_4278","pos_4277","(6S,7S,9R,10R)-6,9-epoxynonadec-18-ene-7,10-diol 7-icosa-5',8',11',14'-tetraeneoate","Phosphonoacetate","PE(18:1(9Z)/0:0)","pos_5596","pos_4263","pos_5597","pos_4262","pos_5598","pos_5599","acetic acid [(2R,3R,5R,6R,9R,10R,11R,13R,14R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl ester","pos_5591","pos_5592","pos_5593","pos_5594","pos_4265","N,N-dimethyl-Safingol","Formononetin","pos_4253","pos_5585","Palmitoyl Ethanolamide","pos_4251","Argyol","2,5-Dihydroxybenzoate","pos_4259","pos_4258","pos_5580","pos_5581","pos_4256","pos_5582","pos_4255","pos_5583","pos_4254","Methyl (1R,2R)-2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate","[4-(4-Methoxy-phenyl)-2-methyl-6-oxo-6H-pyrimidin-1-yl]-acetic acid","18-Acetoxy-8,10-dihydroxy-2,6-dolabelladien","4H-Dibenzo[de,g]quinolin-1-ol,10-[bis(phenylmethyl)amino]-5,6,6a,7-tetrahydro-2-methoxy-6-methyl- (9CI)","pos_4242","pos_5576","pos_5577","pos_5579","pos_4249","pos_4248","Ergosta-5,7,22,24(28)-tetraen-3beta-ol","pos_4247","pos_4246","Vulgarone A","pos_4245","pos_5572","pos_4243","(+)-cephalosporolide C","pos_5563","pos_6894","pos_5564","pos_5565","PC(14_0_18_1(11Z))","pos_5566","pos_5568","pos_5569","D-Xylonolactone","pos_4239","Isosakuranetin","pos_4238","pos_4235","(E)-2-hexenyl alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside","1'-O-acetyl-2-O-decanoyl-3,3'-di-O-isobutyrylsucrose","pos_6891","pos_5562","pos_6893","pos_4220","pos_5552","pos_6884","pos_5554","pos_6885","1-(pyrrolidin-2-yl)propan-2-one","pos_5555","pos_5556","pos_5557","pos_4227","pos_4226","pos_4225","pos_4224","pos_4223","pos_6880","pos_4222","alpha-Santalyl acetate","pos_6881","pos_5551","pos_4229","21-\\u200bO-\\u200bTigloylgymnemagenin","Isoleucyl-Methionine","pos_5541","pos_5542","pos_6873","pos_5543","pos_5544","pos_5545","pos_5546","pos_6877","pos_6879","pos_4217","Carvacrol","pos_4216","3-dehydro-2-deoxyecdysone","pos_4214","pos_4212","N-Cyclohexylformamide","N2-Succinyl-L-arginine","Olean-12-en-28-oicacid, 3-[(2-O-b-D-glucopyranosyl-a-L-arabinopyranosyl)oxy]-16-hydroxy-,6-O-b-D-xylopyranosyl-b-D-glucopyranosyl ester, (3b,16a)-","pos_4218","Adscendoside B","Perillic acid","pos_5530","pos_5531","pos_6862","pos_5532","Araliacerebroside","pos_5533","pos_5534","pos_5535","pos_6866","pos_5536","pos_5537","pos_4205","pos_4204","pos_4200","pos_4208","pos_4207","pos_5538","pos_5539","pos_5761","pos_5762","pos_5763","pos_5764","pos_5765","pos_5766","viranamycin A","pos_5767","pos_5768","pos_4437","pos_3105","pos_3104","pos_4435","pos_3102","pos_4433","pos_3101","L-Pipecolate","pos_3100","pos_4431","pos_5760","Brevetoxin","pos_3109","pos_3108","pos_3107","pos_4438","pos_5751","pos_5753","[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate","pos_5754","pos_5755","pos_5757","3,6-dimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-4-one","pos_4426","pos_4425","3-cyclopropylpyridine-4-carbaldehyde","pos_4424","2-Methyl-4'-(methylthio)-2-morpholinopropiophenone","pos_4423","pos_4422","7-Oxabicyclo[4.1.0]hept-3-en-2-one,5-hydroxy-4-(hydroxymethyl)-3-(1E)-1-propenyl-, (1S,5R,6S)-","pos_4421","pos_4427","pos_5758","pos_5759","neg_6312","pos_5740","pos_5741","neg_6314","pos_5742","neg_6313","pos_5743","pos_5745","neg_6310","pos_5746","lystabactin B","pos_4412","pos_4410","Axillarine","pos_5747","pos_5748","5-Fluorodeoxyuridine","neg_6316","5,6-Indolequinone-2-carboxylic acid","neg_6317","neg_6301","neg_6300","pos_5730","pos_5731","neg_6302","pos_5733","pos_5734","pos_5735","pos_4404","pos_4403","pos_4402","pos_4400","2-[(2R,3S,4S,5R)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid","pos_4409","neocosmosin A","pos_4406","neg_6309","neg_6308","pos_5738","pos_5739","neg_6304","neg_6307","neg_6306","pos_5720","pos_5721","pos_5723","pos_5724","L-alanyl-L-homoserinyl-L-aspartic acid","pos_5725","pos_5726","pos_5727","Glyceric acid","pos_5729","1-decanol, 2,2-dimethyl-","pos_5710","pos_5712","pos_5713","Bicyclo[2.2.2]octane, 1-(4-fluorophenyl)-4-iodo-","1alpha,5beta-guaiane-10alpha-O-ethyl-4beta,6beta-diol","pos_5714","Drosophilin D (cis-Undeca-3,9,10-trien-5,7-diinsaeure)","pos_5715","(S)-Ureidoglycine","(R)-(Indol-3-yl)lactate","pos_5716","1,4-Cyclohexanediol,1-(2-hydroxyethyl)-, trans-","pos_5717","Cytochalasin V","pos_5718","pos_5719","pos_5700","Imidazole-4-acetaldehyde","pos_5701","pos_5702","pos_5703","pos_5704","3,4-Dihydroxybenzaldehyde","pos_5706","pos_5709","5-hydroxy-4,4,5-trimethyldioxolan-3-one","1,4-Naphthalenedione,5,6,7,8-tetrahydro-2-hydroxy-","Isovalerylglutamic acid","N-Acetyl-L-glutamic acid","Aflatoxin B2","6-O-Trans-Caffeoyl Ajugol","2H-Oxecin-2-one, 3,4,5,8,9,10-hexahydro-3,8,9-trihydroxy-10-propyl-,(3R,6E,8S,9S,10R)-","CMP-5-N-acetyl-7-N-(D-alanyl)-legionaminic acid","Microcystin LA,1-(N-methyl-L-serine)-5-L-arginine-6-[(2S,3S,4E,6E,8S,9S)-9-(acetyloxy)-4,5,6,7-tetradehydro-2,6,8-trimethyl-10-phenyl-3-aminodecanoicacid]- (9CI)","neg_6378","1-{[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-19-hydroxy-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}prolyllysylglycinamide","neg_6377","(10E,14Z)-9-Hydroxy-10,14-octadien-12-ynoic acid","neg_5049","neg_6379","neg_5043","neg_5042","neg_6373","neg_6376","neg_6370","neg_6372","neg_5040","(25S)-3beta,5beta,22alpha-22-methoxyfurostane-3,26-diol 3-O-beta-D-xylopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranosyl 26-O-beta-D-glucopyranoside","DIBOA","19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)-3beta-hydroxyisopimara-8,15-dien-7-one","13-O-alpha-rhamnopyranosyl-(+)-3beta-hydroxymanool-3-O-alpha-rhamnopyranosyl-(1-2)-beta-glucopyranoside","[4-(3'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]isothiocyanate","pos_50","N-methylundec-10-enamide","pos_51","pos_52","pos_53","pos_54","Xylure","pos_55","pos_56","pos_57","(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1,2,3,4,5,8,9,10,11,13a-Decahydro-2,5,8,8,12-pentamethyl-3aH-cyclopentacyclododecene-1,3a,4,9,11-pentol 4,9-diacetate 1-benzoate","Dihydrourocanate","pos_58","pos_59","pos_49","neg_5036","neg_6369","neg_5037","neg_6368","neg_5032","neg_6363","neg_6362","neg_6365","neg_5033","neg_6364","neg_5030","neg_6361","neg_6360","pos_40","pos_42","pos_43","pos_45","pos_46","neg_5039","pos_47","pos_48","pos_38","neg_5069","pos_39","neg_5068","neg_5065","neg_6396","neg_5067","neg_6398","(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol","neg_5066","neg_6397","neg_5061","neg_5060","neg_6391","neg_6394","neg_5062","neg_6393","neg_6390","3-Methylcyclopentene","pos_31","2-(Trifluoromethyl)-2-hydroxypropionic Acid","pos_33","pos_35","pos_36","neg_6389","pos_28","neg_5057","pos_29","neg_5059","neg_5054","neg_6385","3-O-Methylellagic acid","neg_5053","neg_6384","neg_6387","neg_5050","neg_6381","Ethyl 4-(acetylthio)butyrate","neg_6380","neg_6382","pos_20","pos_21","pos_22","(6S,8S,10S)-8-((E)-1-hydroxybut-2-en-2-yl)-9-(hydroxymethyl)-12-methyl-6,7,8,9,10,11-hexahydro-5H-6,10-epiminocycloocta[b]indol-2-ol","pos_23","pos_24","pos_25","pos_26","neg_5002","neg_6333","neg_5005","neg_6336","neg_5004","neg_6335","neg_6330","hexacosan-2-one","Cortisol","pos_93","7-hydroxy-2-(3-hydroxybutan-2-yl)-12-[(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy]-10-[(3-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-6,14-dioxooxacyclotetradecan-4-yl acetate (non-preferred name)","pos_94","pos_95","pos_96","pos_97","pos_98","pos_99","neg_5007","neg_5006","neg_6339","neg_6325","neg_6324","neg_6321","neg_6320","clavaminol M","pos_80","pos_81","pos_82","pos_83","(1R,3R,4R,8R,11R,12R)-6-ketocembra-15(17)-ene-3,11-diol","pos_84","pos_86","pos_88","pos_89","neg_6326","neg_6356","neg_5024","neg_6355","Demethyllactenocin","neg_5027","neg_6358","neg_6357","Kadcoccinic acid D","neg_6352","neg_5022","neg_6353","3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid","pos_70","pos_71","pos_72","pos_73","pos_74","pos_75","pos_76","pos_78","neg_5029","neg_5028","neg_6359","3'-Hydroxy-N-methyl-(S)-coclaurine","Thr Arg Tyr Ala","N-Demethyl-desepoxymaytansinol","neg_6344","neg_6347","neg_6346","neg_6341","1-(3-Methylbutanoyl)piperidine-2-carboxylic acid","neg_6340","Traumatic Acid","neg_5012","neg_6342","Spiro[22,26-methano-20H,24H-furo[2,3-h][1,5]dioxacyclohexacosin-24,2'-[2H]pyran]-20-one,13-[[5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-2,3,3',3a,4',5',6,6',7,8,9,10,11,12,13,14,15,16,17,22,23,26,27,27a-tetracosahydro-11,12,14,16,27a-pentahydroxy-6'-(2-hydroxybutyl)-2,2,11,15,17,28-hexamethyl-(9CI)","pos_60","pos_62","pos_63","pos_64","pos_65","pos_66","pos_67","pos_68","neg_5017","10-hydroxy capric acid","pos_69","neg_5019","Lysine conjugated cholic acid","Dammar-23-en-16-one,3-[(O-6-deoxy-a-L-mannopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®3)]-a-L-arabinopyranosyl)oxy]-30-(b-D-glucopyranosyloxy)-20,25-dihydroxy-, (3b,23E)- (9CI)","undecaprenyl-N-acetyl-alpha-D-glucosaminyl-pyrophosphate","3alpha-acetoxy-17alpha-20S-21,24-epoxyapotirucall-14-ene-7alpha,23R,24S,25-tetraol","(S)-2-(Hydroxymethyl)glutarate","6-Eicosenoic acid,2-amino-3,4,5,14-tetrahydroxy-, (2S,3R,4R,5S,6E,14R)-","alpha-kamlolenic acid","Hexadecanoic acid","(3beta,5alpha,6beta,15alpha,16beta)-cholestane-3,5,6,15,16,26-hexol","Carnosine","2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-cholesta-5,22(E)-dien-4-one","L-Alanine,N-(1-nitroso-L-prolyl)- (9CI)","(1aS-(1aalpha,4aalpha,7beta,7abeta,7balpha))-7-Hydroxy-1,1,7-trimethylperhydrocycloprop[e]azulen-4-on","EPIAFZELECHIN (2R,3R)(-)","N-Acetylmannosamine","3,1-Benzoxazepine","7-isovaleroylcycloseverinolide","Acetylgitoxin-alpha [German]","neg_6299","neg_6298","neg_6293","neg_6292","neg_6294","neg_6290","Propanoic acid,2-methoxy-,(1R,2S,3R,4R,5E)-3-(acetyloxy)-6-(formylmethylamino)-1-[(3S,4S)-5-[(10S,11R,16S,20S,21R,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-2(31),4,6(30),8,13,24,26(29),28-octaen-20-yl]-4-methoxy-3-methylpentyl]-2,4-dimethyl-5-hexen-1-ylester, (2R)-","(1beta, 3beta, 5alpha, 6beta)-Cholestane-1, 3, 5, 6-tetrol","2,4,4-trimethyl-5,6-dihydro-1,3-oxazine","Novapikromycin","2-O-caffeoyl-(+)-allohydroxycitric acid","pos_3098","pos_3097","pos_3095","pos_3094","neg_6286","pos_3093","neg_6285","(3S,3aS,6S,6aR,7aS,10R,10aS,11aR,11bR,12aS)-11a-hydroxy-3,6,7a,11b-tetramethyl-10-(propan-2-yl)tetradecahydro-1H-cyclopenta[1,8]indeno[5',6':3,4]cycloocta[1,2-b]oxiren-9(10H)-one","pos_3092","neg_6288","neg_6287","neg_6282","neg_6281","neg_6284","neg_6283","pos_3099","L-Malic acid","pos_3087","pos_3085","pos_3083","pos_3082","pos_3081","18beta-succinyloxy-ent-labd-8beta-ol-15-al","Putative (3-hydroxyoctadecanoyl)glycine","pos_3089","pos_3088","3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate","pos_3090","pos_3075","pos_3074","pos_3078","pos_3077","(5S,6Z,8S,9Z,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-6,9-dien-2-one","pos_3065","pos_4396","pos_3064","pos_4395","pos_3063","pos_4394","pos_3062","pos_4393","pos_4392","pos_4390","Trihexosylceramide (d18_1_16_0)","pos_3068","pos_4399","pos_4398","pos_3066","pos_4397","3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene","pos_3054","pos_4385","pos_4384","pos_3052","pos_4382","pos_4381","pos_4380","pos_3059","pos_4389","pos_4388","pos_3056","pos_4387","pos_3055","pos_4386","7-METHOXYCHROMONE","pos_4374","Bacillomycin D","pos_3042","pos_4373","pos_4372","pos_4371","3-Pyridinecarboxamide, 2-ethoxy-5-nitro-","pos_3049","pos_3048","pos_4379","pos_3047","pos_4378","pos_3046","pos_4377","pos_4376","pos_3044","pos_4375","Brachyoside B","4-thio-2''-deoxyuridine","pos_3032","pos_5695","pos_4362","pos_5696","pos_4361","pos_4360","pos_5698","pos_5699","Cholest-5-en-3-ol,26-mercapto-, (3b,25R)-(9CI)","pos_4368","pos_5690","pos_5691","pos_3035","pos_4366","pos_5692","pos_5693","pos_3033","pos_4364","pos_5694","L-Aspartamide,N2-[(4-hydroxy-1H-indol-3-yl)acetyl]-L-ornithyl-N1-(32-amino-7,16,25-trioxo-6,10,15,19,24,28-hexaazadotriacont-1-yl)-(9CI)","2,3-dinor Thromboxane B1","[4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate","Convicine","pos_3021","pos_4352","pos_5684","pos_3020","pos_4351","pos_5685","pos_4350","pos_5688","pos_5689","pos_4358","pos_3025","pos_4356","pos_5680","pos_3024","pos_4355","pos_5681","pos_4354","pos_3022","pos_4353","pos_5683","Costunolide","Indole-3-acetamide","3-methyl-1-heptene","Sipeimine-3β-D-glucoside","D-Octopine","2',3'-Anhydroadenosine","pos_3010","pos_4341","pos_5673","pos_5674","pos_5675","Mabioside E","pos_5677","pos_5678","pos_5679","pos_3018","pos_4349","9-[(2-hydroxyethoxy)methyl]-3,9-dihydro-6H-purin-6-one","pos_4348","pos_3016","pos_4347","cyclo-(trans-Pro1-cis-Pro2-Phe3-Asp4-trans-Pro5-Arg6-Phe7)","pos_3015","pos_4346","pos_4345","pos_3013","pos_4344","pos_5670","pos_4343","pos_5671","pos_5672","pos_3019","9aH-Imidazo[4,5-g]indolizine-5,9a-dicarboxylicacid, 1,4,5,7,8,9-hexahydro-7-oxo-, (5S,9aR)-","Mabioside A","2H-Pyran-2-one, 6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-","pos_4330","pos_6993","pos_5663","pos_6994","pos_5664","pos_5665","pos_6996","pos_5666","pos_6997","pos_5667","pos_6998","pos_5668","pos_6999","pos_5669","pos_4338","pos_4337","pos_4336","pos_4334","pos_4333","pos_6990","pos_5660","pos_6991","pos_4331","N-(1H-Purin-6-yl)-4-[[[(14-methyl-1-oxopentadecyl)amino]acetyl]amino]-4-deoxy-β-L-glycero-L-manno-heptopyranosylamine","pos_6992","Raffinose","(3-amino-6-methylpyridin-2-yl)methanol","pos_3009","3-hydroxy-C6-homoserine lactone","pos_5651","pos_6982","pos_5652","pos_6983","pos_5653","pos_6984","pos_5654","pos_6986","pos_5657","pos_6988","pos_5658","pos_4327","pos_4326","pos_4325","pos_4324","(3R)-1-Octen-3-ol","pos_4322","pos_6980","pos_5650","pos_6981","C2 Dihydroceramide","pos_4329","pos_4328","pos_5659","1,2-Cyclohexanediol,4-(1,2-dihydroxy-1-methylethyl)-1-methyl-","pos_2371","Uridine, 5-cyano-","pos_1041","pos_2370","PC(16:1(9Z)/18:1(9Z))","pos_2379","pos_1048","pos_2377","pos_2378","pos_2375","pos_1044","pos_2376","pos_1045","pos_2373","pos_1042","pos_2374","pos_1043","Benzenepropanoic acid,4-hydroxy-3,5-dinitro-","Timolol","pos_2360","pos_2361","(+-)-(Xi)-1-[(2Xi)-6c-((Xi)-beta-Hydroxy-phenaethyl)-1-methyl-[2r]piperidyl]-butan-2-ol","Stachybotrysin B","pos_1037","pos_2369","pos_3699","pos_1038","pos_2366","pos_3698","pos_1035","pos_2367","2-Methylpropanal O-methyloxime","pos_3697","pos_1036","pos_2364","pos_3696","pos_1033","pos_2365","pos_3695","pos_2362","pos_3694","pos_2363","pos_3693","pos_1032","pos_1039","aplyolide B","aplyolide C","pos_3681","pos_3680","3-amino-5H-pyrimido[5,4-b]indol-4-one","2-Decyl-5-(4,7-dihydroxyheptyl)tetrahydrofuran","pos_2357","pos_2355","pos_1024","Pilocarpine","pos_3686","pos_1025","pos_2353","Saikosaponin B3","pos_3685","pos_2354","pos_3684","pos_2351","pos_3683","pos_2352","pos_3682","pos_1021","Hordenine","β-D-Glucopyranosiduronic acid, (3β,16α,21β,22α)-16,22-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl)oxy]-28-(2-methyl-1-oxopropoxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1â?)-O-[β-D-xylopyranosyl-(1â?)]- (9CI)","pos_1028","3?-[(O-alpha-L-rhamnopyranosyl-(1?2)-O-alpha-L-arabinopyranosyl)oxy]lup-20(29)-en-28-oic acid 28-O-?-d-glucopyranosyl-(1?6)-O-?-d-glucopyranosyl ester","pos_3670","pos_1015","pos_2347","pos_1016","pos_2344","pos_1013","Diglykokoll","pos_2345","pos_2342","pos_1011","gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide","pos_3673","pos_1012","pos_2340","pos_3672","pos_2341","pos_1010","pos_2348","pos_2349","pos_3679","pos_1018","Pluviatolide","pteroyl-alpha-glutamylglutamate","pos_4990","3-(furan-2-yl)prop-2-en-1-ol","pos_2335","pos_3667","pos_4998","pos_1004","pos_4997","pos_1005","pos_2333","pos_3665","pos_4996","pos_1002","pos_2334","pos_3664","pos_4995","pos_1003","pos_2331","pos_3663","pos_4994","pos_1000","pos_2332","pos_4993","pos_3661","pos_4992","pos_2330","pos_3660","pos_2339","pos_2337","pos_2338","pos_3668","pos_4999","pos_1007","pos_2324","Thr Tyr Arg Ala","pos_3656","pos_4987","pos_2325","pos_3655","pos_4986","pos_2322","pos_3654","pos_4985","pos_3653","pos_4984","pos_2320","pos_3652","pos_4983","pos_3651","pos_4982","pos_3650","pos_4981","pos_4980","pos_2328","pos_2329","ethyl 2-hydroxy-2-methylbut-3-ynoate","pos_2326","pos_2327","pos_3657","pos_4988","pos_2313","pos_4976","pos_3644","pos_4975","pos_2311","pos_3643","pos_3642","pos_3641","pos_4972","pos_4971","pos_4970","pos_2319","pos_2317","pos_3649","pos_2318","pos_3648","pos_4979","pos_2315","pos_4978","pos_3646","pos_4977","BZR-cotoxin II","2,4,6-Triethyl-1,3,5-trioxane","D-Lysopine","pos_4965","pos_4964","pos_2300","pos_3632","pos_4963","pos_2301","pos_4962","pos_3630","pos_4961","pos_4960","pos_2309","pos_3639","pos_2306","pos_3638","pos_4969","Tacrolimus","pos_3637","pos_4968","pos_2304","pos_3636","pos_4967","pos_2305","pos_3635","pos_4966","2,3-Dinor-8-iso prostaglandin F2alpha","coccinone F","2-Propyl-1,3-dioxaspiro[5.5]undecan-9-ol","pos_3623","γ-Glutamylornithine","pos_4952","pos_4951","pos_4950","pos_3628","pos_4959","pos_3627","pos_4958","pos_3626","pos_4957","pos_3625","pos_4956","pos_3624","Cryptoporic acid H","Spiro[21,25-methano-2H,19H,23H-pyrano[2,3-h][1,5]dioxacyclotetracosin-23,2'-[2H]pyran]-19-one,12-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]-3,3',4,4',4a,5',6',7,8,9,10,11,12,13,14,15,16,21,22,25,26,26a-docosahydro-10,11,13,15,16,26a-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-3,5',10,14,16,27-hexamethyl-,(3S,4aS,5E,5'S,6'S,10R,11R,12S,13R,14R,15S,16R,17E,21S,23R,25S,26aS,27R)-","9,12,13-TriHOME","12-deoxyphorbol-13-angelate","pos_3612","pos_4943","pos_4942","pos_4941","pos_4940","pos_3618","pos_4949","pos_3617","pos_4948","pos_4947","pos_4946","pos_4945","pos_4944","pos_4932","pos_3600","pos_4931","pos_4930","Rifamycin","pos_3609","pos_4939","pos_4938","pos_3606","pos_4937","pos_4935","pos_3603","pos_4934","pos_3602","pos_4933","Armillyl orsellinate","1,5-Dioxo-7aβ-methyl-3aα-hexahydroindane-4α-propionic Acid","C16 Sphinganine","pos_4921","pos_4920","pos_4929","pos_4928","pos_4925","PE(16_1e_14-HDoHE)","pos_4923","10-Hydroxydihydroperaksine","(3Z)-Phytochromobilin","Fiacitabine","pos_4910","pos_4918","pos_4917","pos_4916","pos_4915","pos_4914","pos_4913","pos_4912","3-carboxy-5-(carboxymethyl)-4-tetradecyl-1-oxacyclopent-3-en-2-one","Pyridoxine (Vitamin B6)","pos_4911","pos_4919","Oxalosuccinate","pos_4907","pos_4906","pos_4905","pos_4904","pos_4903","pos_4902","pos_4901","pos_4909","pos_4908","Practolol","Dihydroclavaminic acid","Longipedlactone J","Chavicol O-beta-glucopyranoside","tragopogonsaponin D","2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate","7alpha-Hydroxycholesterol","Phenanthrene-9,10-oxide","Acetyl tributyl citrate","Dopaxanthin","3-Keto-4-methylzymosterol","2-Oxo-5-methylthiopentanoic acid","(3S,7R,10R,11R)-10-[(2R,3R,4R,5R,6S)-4-Amino-3,5-dihydroxy-6-methyl-oxan-2-yl]oxy-3,7,11- triethyl-1-azacyclotetradecan- 2-one","Styrene-cis-2,3-dihydrodiol","Avermectin A1b aglycone","Diprotin B H-Val-Pro-Leu-OH","5-[6-(2,5-Dihydro-4-hydroxy-2-oxo-1H-pyrrol-3-yl)-1,3-dimethyl-6-oxo-2,4-hexadienyl]octahydro-2,6,9a-trimethyl-8-oxo-3a,7-epoxy-3aH-furo[3,2-b]oxocin-3-carboxylic acid methyl ester","N-HISTIDYL-2-AMINONAPHTHALENE (βNA)","Demethylphylloquinol","N-Acetyl-D-glucosamine","Calcitriol","(-)-(8S)-8-phenyl-1,5,9,13-tetraazacycloheptadecan-6-one","1,2,3,4-pentanetetrol","Phosphonic difluoride, propyl-","2(5H)-Furanone, 5-[(α-D-glucopyranosyloxy)methyl]-3,4-dihydroxy-, (5R)-","9(S)-HOTrE","alpha-Fluoro-beta-ureidopropionic acid","10'-methoxy-5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1~5,9~.0~1,12~.0~4,11~.0~14,16~.0~16,21~]tricosane-19,12'-hexacyclo[9.6.2.0~1,8~.0~5,17~.0~9,14~.0~14,18~]nonadecane]-4(11),12-diene (non-preferred name)","Patchoula-2,4-diene","1,3,5-Triazin-2(1H)-one,4-amino-3,6-dihydro-1-b-D-ribofuranosyl-","Piperazine,1,2,2,6,6-pentamethyl-","Erythromycin","(R)-S-Lactoylglutathione","Brassinolide","Crambescidin 830","3beta-Hydroxypregna-5,17(20)-diene-16-one","torrubiellutin A","Asperosaponin IV","2(3H)-Furanone,5-(2,3,4,6,7,8,9,10,11,12,13,14,16,17,19,20,21,22,23,25a,28,29-docosahydro-14,23-dihydroxy-2,3,14,20,24,26-hexamethyl-9-methylene-11,15:15,18:18,21-triepoxy-1H-benzo[2,3]cyclotricos[1,2-b]azepin-27-yl)dihydro-3-methyl-","2(3H)-Furanone, dihydro-4-hydroxy-3-methylene-, (4R)-","2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine","(+-)-Ethyl 3-hydroxy-2-methylbutyrate","3beta-O-{[beta-D-glucopyranosyl-(1->2)]-[alpha-L-arabinofuranosyl-(1->4)]-beta-D-(3-O-acetyl)-glucuronopyranosyl}-22alpha-O-[(2Z)-3,7-dimethyl-2,6-octadienoyl]-A1-barrigenol","Cyclo(glycyl-L-isoleucyl-L-threonyl-L-prolyl-L-valyl-L-isoleucyl-L-phenylalanyl)(9CI)","Bovoside A","Choline","12-cis-Heneicosenoic acid","CDP-DG(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))","pos_2294","pos_2295","pos_2292","pos_2293","pos_2290","pos_2291","pos_2298","{[2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}[5-(4-formyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl]acetic acid (non-preferred name)","pos_2299","pos_2296","pos_2297","L-Alanyl-L-proline","4-amino-1-[(2r,5s)-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one","Ivermectin B1b","pos_2283","pos_2284","pos_2280","pos_2289","pos_2287","pos_2288","pos_2285","pos_2286","Versiconol acetate","pos_2270","micropeptin MZ925","pos_2278","pos_2276","pos_2277","6-hydroxy-5-iodochromen-2-one","pos_2261","pos_3593","Ustiloxin","pos_3590","pos_2269","pos_3599","pos_2268","pos_3598","pos_2265","pos_3597","Rutin","pos_2266","pos_3596","pos_2263","pos_3595","pos_2264","pos_3594","2H-1-Benzopyran-6-ol, 3,4-dihydro-2-methyl-2-(4,8,12,16-tetramethyl-3,7,11,15-heptadecatetraenyl)-, (E,E,E)- (9CI)","pos_2492","17-(4-Amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-(4-methyl-5-oxooxolan-2-yl)-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one","Phosphonic acid, (2-fluoroethyl)-","2-Hydroxy-1,4-benzoquinone","pos_1161","pos_2493","pos_1162","pos_2490","pos_2491","pos_1160","pos_1169","Luteolin 7,3'-di-O-glucuronide","pos_1168","pos_2497","pos_2494","pos_1163","pos_2495","20-Hydroxyleukotriene E4","2-(4-Chloro-2-methylphenyl)phenol","3-Oxo-alpha-ionol","1,2,3-Cyclohexanetriol, 1-methyl-4-(1-methylethyl)-","pos_2481","pos_1150","pos_2482","pos_1151","pos_2480","pos_2489","pos_2487","pos_1156","pos_1157","pos_2485","pos_1154","pos_2486","pos_1155","pos_2483","pos_1152","pos_2484","malyngolide dimer","Mycalolide B","pos_2470","pos_2471","pos_1140","trans-2-Octenal","pos_2478","pos_2479","pos_2476","pos_1145","pos_2477","pos_1146","pos_2474","pos_1143","pos_2475","pos_1144","pos_2472","pos_1141","pos_2473","pos_1142","pos_1149","4-hydroxy-6-(1-propenyl)-pyran-2-one","pestafolide A","D-erythro-Sphingosine C-15","Isoquinoline N-oxide","pos_3791","pos_2460","pos_3790","pos_3799","pos_1136","pos_2468","pos_1137","pos_2465","pos_2466","pos_3796","pos_1135","pos_2463","pos_3795","1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate","pos_2464","pos_3794","pos_2461","pos_3792","pos_1131","Rhodopinal","pos_1138","pos_3788","pos_1125","pos_2457","pos_1126","pos_3786","pos_1123","pos_3785","pos_1124","Phenanthro[1,2-c]furan-1(3H)-one, 4,10-bis(acetyloxy)-3a,3b,4,5,5a,6,7,8,9,9a,9b,10-dodecahydro-3a-hydroxy-3b,6,6,9a-tetramethyl-, (3aR,3bS,4S,5aS,9aS,9bR,10S)- (9CI)","pos_3784","pos_1121","pos_2453","pos_3783","pos_1122","pos_2450","pos_2451","pos_3781","pos_1120","pos_1129","pos_2458","pos_1127","pos_2459","pos_3789","pos_1128","5-Amino-6-(5'-phosphoribosylamino)uracil","pos_2445","pos_1114","pos_2446","pos_1115","L-Aspartate 4-semialdehyde","pos_2443","pos_3775","pos_1112","pos_2444","pos_3774","pos_1113","pos_3773","pos_1110","pos_3772","Pregnanolone","pos_1111","pos_3771","pos_2440","pos_2449","pos_1118","pos_1119","pos_2447","pos_3779","pos_1116","pos_2448","pos_1117","Soyasapogenol B 3-O-D-glucuronide","6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one","lettowipyraquinol","Isophakellistatin 3(9CI)","pos_2434","pos_3766","pos_1103","pos_2435","pos_1104","pos_1101","pos_2433","pos_3763","pos_1102","pos_2430","pos_3762","pos_2431","pos_3761","(2R)-1-((1S,Z)-1-hydroxy-1-methylhexahydro-2H-quinolizin-3(4H)-ylidene)-2,5-dimethyloctan-4-one","pos_1100","pos_3760","pos_1109","pos_1107","pos_2439","pos_3769","pos_1108","pos_2436","pos_3768","pos_1105","pos_2437","pos_3767","pos_1106","1,3-dimethyl-1H,4H,5H,6H-pyrazolo3,4-b1,4thiazin-5-one","FAMPRIDINE","pos_2423","pos_3753","pos_2422","pos_3752","pos_2420","pos_3750","Tetrahomomethionine","pos_2429","pos_3759","pos_3758","alpha-Ribazole","pos_3757","N-Formimino-L-glutamate","pos_3756","pos_2412","pos_3744","pos_2413","pos_2410","pos_3742","pos_2411","3-{[(2E)-4-Amino-4-oxobut-2-enoyl]amino}-L-alanine","N2-Acetyl-L-aminoadipate semialdehyde","Myrciaphenone A","3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid","pos_2417","pos_2414","pos_2415","pos_3745","(3beta,5beta,11alpha)-3-[(6-deoxy-beta-D-allopyranosyl)oxy]-5,11,14,19-tetrahydroxycard-20(22)-enolide","pos_2401","pos_3733","pos_2402","pos_3731","pos_2400","pos_2409","pos_2407","pos_3739","pos_3738","pos_2405","pos_2406","pos_2404","pos_3734","3E,4Z,7,11-Tetramethyl-6,10-tridecadienal","[(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-9a-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate","4alpha-methyl-2alpha,3beta,21-trihydroxy-5alpha-ergost-7,24(28)-diene","pos_3722","pos_3721","pos_3720","pos_3729","pos_3727","pos_3726","Cyclohexanone","(R,5E,9E)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one","pos_3724","pos_3723","Loganate","2-(3,3-difluorocyclopentyl)acetonitrile","b-D-Glucopyranose,1-(4-hydroxy-2-methylenebutanoate)","pos_3711","pos_3710","macranthanine","zymosterol intermediate 1b","1(2H)-Naphthalenone, 3,4,5,6,7,8-hexahydro-5,6-dihydroxy-6-methyl-4-(1-methylethyl)-, (4R,5S,6R)-","pos_3719","9-(Dimethylallyl)-5,10-dihydrophenazine-1-carboxylate","pos_3717","pos_3716","pos_3712","Indoleglycerol phosphate","Dihydrobiopterin","(2S,3S)-2-Acetamido-3-methylpentanoic acid","4-Acetyl-6-tert-butyl-1,1-dimethylindane","Capsaicin","pos_3700","pos_3708","pos_3707","pos_3706","3â?Beta-Thymidine","pos_3705","pos_3704","pos_3703","pos_3702","pos_3701","2H-Pyran-2-one, 5,6-dihydro-6-[(2S)-2-hydroxypropyl]-, (6R)-","pos_3709","1,5,9,13-Tetraazacycloheptadecan-6-one, 1,9,13-trimethyl-8-undecyl-, (8R)-","5-(2-phenylethynyl)-2-beta-glucosylmethyl-thiophene","5H-Thiazolo[3,2-a]pyrimidine, 3-ethyl-6,7-dihydro-2-methyl-","4-(2-Hydroxyethoxycarbonyl)benzoate","6-Amino-2-oxohexanoate","Mycobactin S","1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-6-(b-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-,(3R,4aS,5R,6S)- (9CI)","Pyrido[4,3-e]-1,2,4-triazin-8(7H)-one","2H-3-Benzoxecin-2,8(1H)-dione,4,5-dihydro-9,11-dihydroxy-4-methyl-, (4S,6E)-","3beta-Hydroxyurs-12,18-dien-28-oic acid beta-D-glucopyranosyl ester","Rutacridone","Octanoic acid, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester","3-Oxo-7,8-dihydro-alpha-ionol","L-(+)-Anaferine","Jujuboside B","(3beta,8xi,9xi,12beta)-3-[(6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-12,14-dihydroxybufa-4,20,22-trienolide","Leu Phe","daphnioldhanine J","Calycosin","7-Hydroxy-8,3',4'-trimethoxyisoflavanquinone","b-Methyl Digoxin","1-methyl-6-oxopiperidine-2-carboxylic acid","2-(2-oxo-1,3-oxazolidin-3-yl)-2-phenylacetic acid","cyclo[-L-Ile-D-Ile-L-Lys-L-Val-D-Phe-D-Leu-L-Ile-D-Ala-]","dexpanthenol","micropeptin D","4(3H)-Quinazolinone,7-amino-3-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-","5-Hydroxytryptophol (5HTOL)","2,3,6-Naphthalenetriol, decahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1R,2S,3S,4aS,6S,7R,8aS)-","Bryostatin 16","Phenyllactic acid","UNDEC-2-ENE-8,10-DIYNOIC ACID ISOBUTYLAMIDE","Liquiritigenin","Solavetivol","1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate","3-Nitro-L-tyrosine","3-Dimethylallyl-4-hydroxybenzaldehyde","Reneilmol","Hydantoin-5-propionate","(5alphaOH)-5-Hydroxy-3,4-dinorcholestane-2,5-olide","2-deoxygluconate","Coniferyl aldehyde","5-Amino-6-(1-D-ribitylamino)uracil","(3E)-3-Hexenyl isovalerate","Avermectin B2b monosaccharide","5-Amino-imidazol-carbonsaeure-(4)-succinylamid-ribotid","N,N-Didesvenlafaxine","4-Amino-L-trans-proline","pos_1095","pos_1096","pos_1093","pos_1094","pos_1091","pos_1092","pos_1090","(20S)-3beta,12beta,20,24,25-pentahydroxydammarane 20-O-beta-D-glucopyranoside","IPC 18:0;3/20:0;1","pos_1099","pos_1097","pos_1098","2-Hydroxy-6-ketononatrienedioate","seco-milbemycin A","pos_1084","pos_1085","pos_1082","pos_1083","pos_1080","pos_1081","pos_1088","pos_1089","pos_1086","pos_1087","Avermectin B2b aglycone","pos_1073","Heptanal","pos_1071","(1R,2R,8S)-1-Methoxycarbonyl-2-hydroxy-2-methylhexahydro-1H-pyrrolizine","pos_1072","Mevaldate","pos_1070","pos_1079","pos_1077","pos_1078","pos_1075","pos_1076","2E,9-Decadienal","Traumatin","pos_2393","pos_1062","pos_1063","pos_1060","pos_2392","pos_2390","(+)-psiAbeta","pos_2399","pos_1068","pos_1069","pos_1066","pos_2398","pos_1067","pos_2395","pos_1064","pos_2396","pos_1065","Pyrrolidine","LysoPE 18-1(2n isomer)","pos_2383","pos_2380","pos_1050","Hispidin","23-Glc-soyasapogenol B","pos_1059","pos_2388","pos_1057","pos_1058","pos_1055","pos_1056","pos_2384","pos_1054","belamcandaquinone D","3-(1-Pyrrolidinyl)-2-butanone","pos_3461","pos_4792","pos_3460","pos_4791","pos_2130","pos_3469","pos_3467","pos_4798","2-Methyl-4-propyloxazole","pos_2135","pos_4797","pos_2136","pos_4796","pos_2133","pos_4795","pos_2134","pos_2131","pos_3462","pos_2132","pos_2139","2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(1S,4aS,5R,6R,8aR)-decahydro-6-hydroxy-1,4a,6-trimethyl-5-(3-methy lene-4-pentenyl)-1-naphthalenyl]methyl ester, (2E)-","pos_4780","pos_4789","pos_2126","pos_3457","pos_4788","pos_2127","pos_4787","pos_2124","pos_3455","pos_4786","pos_2125","pos_3454","pos_4785","pos_2122","pos_4784","pos_2123","pos_2120","13-Octadecenoic acid, 3-[(1R,2S,5S,6R,7Z,10S)-2-[(4R,4aS,8aR)-4-[(1E)-2,6-dimethyl-1,5-heptadienyl]-1,4,4a,5,8,8a-hexahydro-6-methoxy-5,8-dioxo-4a-[(10Z)-10-pentadecenyl]-2-naphthalenyl]-1,10-dihydroxy-10-methyl-7-(1-methyl-2-oxoethylidene)spiro[4.5]dec-6-yl]propyl ester, (13Z)- (9CI)","callyaerin F","pos_2121","pos_2128","pos_3459","pos_2129","10-O-benzoyl deacetyl asperulosidic acid methyl ester","pos_4770","H-Ile-His-OH","pos_3447","pos_4778","pos_3446","pos_4777","pos_4776","pos_2114","pos_3443","pos_4774","pos_2111","pos_3442","pos_2112","pos_3441","pos_4772","pos_3440","pos_4771","(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide","pos_2119","pos_2117","pos_4779","Cropodine","pos_2118","ascr#2","(±)-Equol","(6R,14R,22R,30R,32S,34S)-6,14,22,30,32,34-hexahydroxypentatriacontane-8,16,24-trione","pos_3436","pos_4767","pos_2104","pos_3435","pos_4766","3H-Dicyclohepta[e,e']cycloundeca[1,2-b:5,6-b']dipyran-3,15(12H)-dione,6a,7,10,11,11a,18a,19,20,20a,21-decahydro-4,16,19-trihydroxy-1,6a,10,10,13,18a-hexamethyl-,(6aR,8E,11aR,18aR,19S,20aR)-","pos_3434","pos_4765","pos_3433","pos_4764","pos_2103","pos_3432","pos_4763","pos_4762","pos_2101","pos_3430","pos_4761","(6S,7S,9R,10R)-6,9-epoxynonadec-18-ene-7,10-diol 10-hexadecanoate","pos_2108","pos_3439","pos_2109","pos_3438","pos_4769","pos_2106","pos_3437","pos_4768","pos_3425","pos_4756","pos_3424","pos_4755","pos_4754","pos_4753","pos_3421","pos_4752","pos_3420","pos_4751","pos_4750","pos_4759","pos_4758","pos_3426","Stearidonic Acid methyl ester","pos_4745","pos_4744","pos_3412","pos_4743","pos_4742","Homoarecoline","pos_3410","pos_4741","pos_4740","β-D-Glucopyranose, 2-O-(6-deoxy-α-L-mannopyranosyl)-","pos_3419","pos_4749","25(S)-Hydroxyprotopanaxatriol","pos_3417","pos_4747","pos_4746","(E,E)-2,4-Tetradecadiene-8,10,12-triynoic acid","3-Hydroxy-2-methylpyridine-5-carboxylate","Dihydrophaseic acid","pos_4734","pos_4733","pos_3401","pos_4732","pos_3400","pos_4731","pos_4730","pos_4738","6'-Oxo-G418","pos_3406","pos_4737","2-hydroxy-3-isopropylcyclohepta-2,4,6-trienone","pos_4736","pos_4735","6-Hydroxypseudooxynicotine","pos_4723","pos_4722","pos_4721","pos_4720","(S)-α-Methyltryptamine","2-Hydroxycinnamic acid","pos_4729","pos_4728","pos_4727","pos_4726","pos_4725","Benzoic acid","neg_6014","neg_6016","neg_6011","neg_6010","3-Hydroxycapric acid","Sarasinoside C1","pos_4712","pos_4711","pos_4710","Thioguanine","11alpha,12alpha-epoxy-3beta-[(O-beta-D-galactopyranosyl-(1->3)]-O-[beta-D-glucopyranosyl-(1->2)-beta-D-glucuronopyranosyl)oxy]olean-28,13-olide","Cyclohexane, 1-fluoro-2-iodo-, trans-","pos_4719","2-azabicyclo[2.2.2]octane,2-nitroso","pos_4717","pos_4713","neg_6019","pochonin F","neg_6004","neg_6003","(9E,11E)-9,11-Tetradecadien-1-ol","neg_6005","feigrisolide B","neg_6000","Kinoprene","neg_6002","(2S,3R,4R,5R,6S)-2-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-7,9,13-trimethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-16-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-oxane]yl]oxy]-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-3-oxanyl]oxy]-6-methyloxane-3,4,5-triol","neg_6001","pos_4701","pos_4700","Caffeic aldehyde","pos_4709","pos_4708","pos_4707","pos_4706","pos_4705","pos_4704","L-Cystathionine","pos_4703","pos_4702","2,4,6,8-Decatetraenoic acid, 10-hydroxy-10-[(5S)-5-(hydroxymethyl)-1-methyl-2,4-dioxo-3-pyrrolidinylidene]-, (2E,4E,6E,8E,10E)-","neg_6008","cyclo[-L-Ile-D-Ile-L-Lys-L-Ile-D-Phe-D-Leu-L-Ile-D-Ala-]","neg_6037","neg_6036","neg_6039","neg_6038","neg_6033","neg_6032","neg_6035","(4-Hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl) 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate","neg_6034","10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid","neg_6031","neg_6030","13-hydroxy-9-(hydroxymethyl)-3-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1~1,5~]octadecane-7,11-dionato","(E)-Hex-2-en-1-ol","2-(prop-1-yn-1-yl)pyridine","neg_6026","neg_6025","neg_6027","1-tetradecanoyl-2-sn-glycero-3-phosphate","neg_6021","neg_6024","Trp Ser Ser Ile","neg_6020","2,5-dibutylbenzene-1,4-diol","methyl 18-fluorooctadecanoate","neg_6029","3-acetyl-13-chlorosolstitialin","2-Oxoglutarate","N-Benzoylaspartic acid","(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6,7-dihydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-7-methylcyclopenta[c]pyran-4-carboxylic acid","Ecgonine methyl ester","Thiobenzamide S-oxide","Oleficin","leucasperone A","(2R,4R)-16-heptadecyn-1,2,4-triol","(-)-acromelobic acid","Ethyl 2-hydroxypentanoate","4-Ac-16-Heptadecene-1,2,4-triol","Leukotriene F4","cyclo-(cis-Pro1-Tyr2-trans-Pro3-Ala4-Ile5-Gln6-Ile7)","Oryzalexin E","Retronecine","Glycosyl-4,4'-diaponeurosporenoate","(2E,6E,8E)-N-(2-hydroxy-2-methylpropyl)-10-oxo-2,6,8-decatrienamide","(-)-(5R,6R,7S,9R,10S)-cadinan-3-ene-6,7-diol","(Z)-2-(3-hydroxypent-1-ynyl)-3-(non-1-enyl)oxiran-2-ol","1-(5-Methyl-4-isoxazolyl)-1-ethanone","6-Deoxy-D-mannono-1,4-lactone","Leukotriene D4","Angustidienolide; 2-Hydroxy","(E)-2,7,14-trimethyl-2,7,11-triazatricos-13-en-12-one","Gaudichaudioside D","3-Methoxypyridazine","Gaudichaudioside B","4-Trimethylammoniobutanoate","dCMP","[2.3-bis(hexadecanoyloxy)propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid","Tilmicosin","2,23-disulfate ester of niga-ichigoside F1","Aconitane-8,13,14-triol,20-ethyl-1,16-dimethoxy-, 14-(4-methoxybenzoate), (1a,14a,16b)- (9CI)","beta-D-Mannosylphosphodecaprenol","3-O-beta-D-glucopyranosyloleanolic acid 28-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl ester","13-epi-Avm B2","(-)-Hydroxydihydrobovolide","Ardisicrenoside B","5-Ethyl-3-methyl-2E,4E,6E-nonatriene","Verlamelin (9CI)","3,4-dihydroxy-2-oxobutanal","Bis(deacyl)marubajalapin I; 2C,4D-Dioctanoyl","Phallacidin","(6R,9S)-4-megastigmen-9,10-dihydroxy-3-one","Oligomycin","Asp Ile Ala Lys","pos_2094","pos_2095","pos_2090","pos_2098","Monoglucuronylglycyrrhetinic acid","pos_2085","pos_2083","pos_2084","pos_2081","Spirost-5-ene-1,3,24-triol, (1β,3β,24S,25R)-","6-Iminocyclohexa-2,4-dienone","2,3,4,5-Tetrahydrodipicolinate","pos_2080","(9Z)-Hexadecenoic acid","pos_2089","pos_2087","(2S,3S)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]-2-(butanoylamino)-3-methylpentanamide","pos_2088","robustaside F","pos_2074","pos_2075","pos_2072","pos_2070","pos_2071","pos_2078","pos_2079","pos_2076","pos_2077","(+)-2-ethylmenthone","tyrosyl-methionyl-phenylalanyl-glycinamide","pos_3395","pos_2063","pos_3394","(2S,6R)-(-)-2,6-dimethyloctane-1,8-diol","pos_2064","pos_3393","pos_2061","pos_2060","pos_2069","pos_2067","pos_3397","3-Hydroxy-beta-ionone","pos_2065","pos_2066","L-Glutamine","Hellebrigenol","(S)-4-ethyl-4-hexanoyloxy-1,12-dihydro-4H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione","pos_2052","pos_3383","pos_3382","pos_2050","pos_3381","pos_2051","3-Phosphonatooxypyruvate(3-)","pos_2058","pos_2059","pos_2056","(-)-(2S,3S,4S,6S,7S)-tremul-1(10)-ene-4,11,12-triol","pos_3386","pos_2054","pos_2055","Cyclo(L-Trp-L-Phe)","Leukotriene A4","Maleic acid","Lanost-8-en-3-one, 7-ethoxy-24,25,26-trihydroxy-, (7α)-","amurensioside D","amurensioside G","Lyso-PAF C-16","pos_3373","pos_2041","pos_3372","(3beta,4beta,21beta,22alpha)-22-(acetyloxy)-3-{{O-alpha-L-arabinopyranosyl-(1->4)-O-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl}oxy}-23-hydroxy-21-{[(2Z,4E,6E)-8-methyl-1-oxodeca-2,4,6-trien-1-yl]oxy}-olean-12-en-28-oic acid","pos_3371","pos_3370","pos_3379","pos_2047","pos_3378","pos_3377","pos_2045","pos_2046","pos_3375","pos_2043","pos_3374","pos_2044","pos_4693","pos_3361","pos_4692","pos_2031","pos_3360","pos_4691","pos_4690","pos_2038","pos_3368","pos_4698","pos_2037","pos_3366","pos_3365","pos_2035","pos_3364","pos_4694","pos_2033","b-D-Glucopyranosiduronic acid, (3b,4b,22b)-22-[[(2R)-3,4-dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl]oxy]-23-hydroxyolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)-","pos_3351","pos_4682","pos_3350","pos_4681","pos_4680","1,3-dioxane, 4-ethenyl-4-methyl-","pos_3359","pos_2027","pos_3358","pos_4689","pos_2028","pos_3357","pos_4688","pos_2025","(11E,13E)-7-ethyl-4,6-dihydroxy-5-methoxy-9,16-dimethyloxacyclohexadeca-11,13-diene-2,10-dione (non-preferred name)","pos_2026","pos_3355","2-(2-methoxy-ethyl)-3-oxo-2,3-dihydro-1h-isoindole-4-carboxylic acid","pos_4684","pos_2021","pos_3352","pos_4683","9,19-Cyclolanostan-28-oic acid, 1,3,22-trihydroxy-24-oxo-, β-D-glucopyranosyl ester, (1α,3β,4α,22R)-","6-[3]-ladderane-1-hexanol","pos_3582","pos_3581","pos_3580","L-Serine,N-(3-oxo-1-propen-1-yl)-","pos_2259","pos_2256","pos_2257","pos_3587","pos_2254","pos_3586","pos_2252","Hydroxymethylbilane","pos_2253","pos_3583","(1R,5S,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo-[9.3.1]pentadec-9(E)-en-3-one","pos_3571","3-Geranylgeranylindole","pos_2247","pos_2248","pos_2245","pos_2246","pos_3576","pos_2243","pos_3575","pos_2244","pos_2241","pos_3573","pos_2242","pos_3572","5-[(3R,5R,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylidene-3-furanone","pos_2249","3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione","2-methoxycyclohexane-1-carboxylic acid","pos_3560","pos_4891","pos_4890","pos_2236","pos_3568","pos_4899","pos_2237","pos_3567","pos_4898","pos_2234","pos_3566","pos_4897","pos_2235","pos_3565","pos_4896","pos_2232","pos_3564","pos_4895","pos_2233","pos_3563","pos_2230","pos_3562","pos_3561","pos_4892","lesquerolic acid","pos_2238","pos_3569","Sclareol","pos_4880","pos_2225","pos_3557","pos_4888","pos_2226","pos_3556","pos_4887","pos_3555","pos_4886","pos_2224","pos_4885","pos_2221","pos_4884","pos_2222","pos_3552","pos_4883","pos_3551","pos_4882","pos_2220","pos_3550","pos_4881","LysoPE(16:1(9Z)/0:0)","pos_3559","pos_2228","pos_3558","pos_4889","10-Oxoundecanoic acid","Chikusetsusaponin V methyl ester","(E)-4-(Trimethylammonio)but-2-enoate","pos_2214","pos_4877","pos_2215","pos_4876","pos_2212","pos_3544","pos_2213","7-Mercaptoheptanoylthreonine","pos_2210","pos_4873","pos_2211","pos_4870","17alpha-Hydroxyprogesterone","pos_2219","pos_3549","pos_2216","pos_4879","pos_2217","19-Hydroxytestosterone","pos_3547","1H,4H-thieno[2,3-d]pyrimidin-4-one","9,10,16-trihydroxy palmitic acid","pos_2203","pos_3535","pos_4866","pos_2204","pos_2201","pos_4864","pos_2202","pos_3532","pos_4862","pos_3530","pos_2209","pos_4869","pos_4868","pos_3536","pos_4867","Benzoic acid,4-(a-D-glucopyranosyloxy)-,(2S,- 4S)-tetrahydro-2-methyl-6-oxo-2H-pyran- 4-yl ester","pos_3524","pos_4855","pos_4854","pos_4853","pos_3521","pos_4852","Trachelanthamidine","pos_3520","MC-HtyR","durantoside I tetraacetate","pos_3529","pos_3528","pos_3527","pos_4858","pos_3526","pos_4857","pos_4856","Olean-12-en-28-oic acid, 2,3,23-trihydroxy-, 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl ester, (2α,3β,4α)-","Thiamine","β-D-Glucopyranosiduronic acid, (3β,4α,16α,21β,22α)-16,22,23,28-tetrahydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1â?)-O-[β-D-glucopyranosyl-(1â?)]-","Indanone","pos_3511","pos_3510","Candicidin D,40-demethyl-7,15-dideoxo-9,19-dideoxy-15,19-epoxy-5,7,15-trihydroxy- (9CI)","pos_4840","pos_3518","pos_4849","1-epi-Valienol 1-phosphate","pos_3517","pos_4848","pos_3516","pos_4847","pos_3515","pos_4846","pos_3514","pos_4845","(-)Melearoride A","Cholest-5-ene,3-(hexadecyloxy)-, (3b)-","PG(19:0/19:0)","pos_4833","pos_3500","pos_4830","pos_3509","pos_3508","pos_4839","pos_3507","pos_3505","Ziziphin","(8S)-(-)-7,8-Dihydro-8-hydroxyaucubin","Phenylbutyrylglutamine","pos_4821","pos_4820","pos_4829","pos_4828","pos_4827","2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaene-10,12-dione,4,6-dimethoxy-11,11-dimethyl-","3-Heptanone, 2-hydroxy-","pos_4824","pos_4823","Methyl propionate","PG(14:0/0:0)","pos_4810","9-Hydroxy-heptadecandisaeure","pos_4818","pos_4817","pos_4816","pos_4815","pos_4814","pos_4813","Oxacyclotetradeca-3,6,9-triene-4-aceticacid, 12-hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxo-,(3E,6E,9E,12R,14S)-rel-(+)- (9CI)","PC(18_0e_20-HDoHE)","3-Dimethylallyl-4-hydroxymandelic acid","(S)-2-Amino-4-oxobutanoic acid","Roseoflavin","pos_4806","pos_4804","pos_4802","Theobromine","5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde","(+)-serinolamide A","Cinobufagin","8E,10E-Dodecadienal","15-O-beta-D-glucopyranosyl-labda-8(17),13E-diene-3beta,7beta-diol","2-oxo-2H-chromen-7-yl 6-O-acetyl-beta-D-glucopyranoside","(5R,7R,8R,9R,10R,13S,17S)-17-{(2R,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-methoxytetrahydrofuran-3-yl}-7-hydroxy-4,4,8,10,13-pentamethyl-4,5,6,7,8,9,10,11,12,13,16,17-dodechydro-3H-cyclopenta[a]phenanthren-3-one","N-(4-Coumaroyl)-L-homoserine lactone","3-Ketosucrose","Sphinganine","plucheoside E","Toluene-4-sulfonate","Ingenol-5,20-acetonid-3-tetradecanoat","N-Succinyl-LL-2,6-diaminoheptanedioate","3-Isopropyl-3-butenoic acid","6-Maleimidocaproic acid","Dihydrostreptomycin 6-phosphate","(R)-3-Hydroxy-1-methyl-piperidine","3-tetradecanoylamino-dihydro-furan-2-one","Oxepino[3,4-c]pyridine-3,9-dione,5-ethyl-1,4,5,8-tetrahydro-5-hydroxy-, (5R)-","Feruloylputrescine","Urdamycin B","L-(+)-Gulose","(R)-2-Aza-beta-tyrosine","Urdamycin G","amotsangin A","3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate","(2S,3R)-3-butyl-2-methyltetrahydrofuran","2-Cyclodecene-1,6-dione, 3,7-dimethyl-10-(1-methylethyl)-, (2Z,7S,10R)-","N-(propan-2-yl)formamide","D-4'-Phosphopantothenate","2,4-Dimethyl-2E,4E-heptadien-1-ol","8-hydroxy-8,9-dihydrolactidomycin","Narbonolide","N-(6-aminohexanoyl)-6-aminohexanoic acid","3,6,9,12,15-octadecapentaenoic acid","2-(3-ethylpiperidin-1-yl)acetic acid","Sepiapterin","L-Arginine","Copal-8-ol diphosphate","2-Fluoro-3-hydroxybutanoic acid","(-)-Menthol","2,4,8-Tetradecatrienamide,N-[(1S,2R)-2-hydroxy-1-[[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]carbonyl]propyl]-,(2E,4E,8E)- (9CI)","4-Hydroxy-3-methylbenzaldehyde","9,10-Dihydroxystearate","(-)-cladospolide B","micropeptin MZ859","4-Methylbenzo[b]thiophene","Phenol, dinonyl-","1,2-Dihydro-2-oxo-4-pyridinecarboxamide","3-Dehydroquinate","pos_2195","pos_2196","pos_2193","pos_2194","pos_2191","pos_2192","Indole-3-propionamide","pos_2199","pos_2197","7-(Hydroxymethyl)azepan-2-one","pos_2198","pos_9","Cannabispirenone A","pos_7","pos_8","pos_6","pos_4","Astragalin","pos_1","pos_2","Lysyl-Arginine","Picrocrocin","pos_2184","pos_2185","Stachybotrin B","pos_2182","pos_2183","pos_2180","pos_2181","pos_2188","18-(butan-2-yl)-24-(1-hydroxyethyl)-9-(hydroxymethyl)-3,4,13,16,19,25-hexamethyl-12,21-bis(2-methylpropyl)-6,15,27-tri(propan-2-yl)-1,7-dioxa-4,10,13,16,19,22,25-heptaazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone","pos_2189","pos_2186","10-O-Coumaroyl-10-O-deacetylasperuloside","pos_2173","pos_2174","pos_2171","pos_2172","pos_2179","pos_2178","pos_2175","pos_2176","3-oxo-4beta,10beta-dihydroxy-15,16-epoxy-cis-clerodane-8(17),13(16),14-trien-20,12-olide","(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-17-[(2,6-dideoxy-L-ribo-hexopyranosyl)oxy]-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,","pos_2162","pos_2163","pos_2160","7,8-Didemethyl-8-hydroxy-5-deazariboflavin","pos_3491","pos_2168","pos_3499","pos_2166","pos_3498","pos_2167","pos_2164","pos_2165","Mandelonitrile rutinoside","(2E)-pent-2-en-1-ol","pos_3483","pos_2152","pos_3482","pos_2150","pos_3480","pos_2159","pos_2157","pos_3489","pos_2158","pos_3488","pos_2155","pos_3487","pos_2156","pos_3486","pos_2153","pos_2154","pos_3484","12(R)-(3,6-di-O-diacetyl-beta-D-glucopyranosyloxy)octadecanoic acid 1,2'-cyclic ester","pos_3472","pos_2140","pos_3471","b-D-Glucopyranoside, (3b,16a,20S)-16-hydroxy-20-[(2S,5S)-5-methyl-2-piperidinyl]pregn-5-en-3-yl(9CI)","pos_2144","pos_3475","pos_2145","pos_3474","12-Oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione,7-methyl-4,10-bis(1-methylethenyl)-, (4R,7Z,10S,11R)-rel- (9CI)","pos_3473","pos_2143","Elizabethin","Card-20(22)-enolide,3-[(O-b-D-glucopyranosyl-(1®4)-O-3-O-acetyl-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1®4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1®4)-2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-14-hydroxy-,(3b,5b)-"],"additional_accession":[]},"is_claimable":false,"name":"Chilling-induced restructuring of seed-borne endophytes enhances early cold tolerance and microbiome assembly in common vetch","description":"Chilling stress constitutes a major abiotic constraint on plant growth and productivity. Although plants mobilize well-characterized physiological and transcriptional acclimation mechanisms, the integrative roles of root-associated microbiomes and root exudate chemistry in chilling tolerance, particularly in leguminous systems, remain incompletely resolved. Results In Vicia sativa, chilling induced transient physiological adjustments and system-wide transcriptomic reprogramming, with pronounced enrichment of genes associated with MAPK-mediated stress signaling and hormone transduction pathways. The endophytic bacterial community underwent marked restructuring, resulting in a root-enriched assemblage of chilling-associated taxa, notably Pseudomonas and members of the Allorhizobium–Neorhizobium–Pararhizobium–Rhizobium (ANPR) clade. Two chilling-enriched endophytes isolated from this system—Pseudomonas endophytica R9 and Rhizobium sp. R17—displayed complementary plant growth-promoting (PGP) traits. Co-inoculation with this consortium most effectively mitigated chilling-induced growth suppression, enhanced photosynthetic performance, and recalibrated phytohormone profiles, increasing jasmonic acid (JA) and abscisic acid (ABA) while reducing salicylic acid (SA) and cytokinin (CTK) concentrations. Inoculation further reshaped rhizosphere–endosphere microbiome assembly, promoted microbial recruitment from soil into root tissues, and increased ecological network complexity. Root exudate metabolomics revealed selective enrichment of antimicrobial metabolites whose abundance correlated with microbiome restructuring and suggested activation of a JA-mediated induced systemic resistance (ISR) pathway. This study demonstrates that chilling-enriched endophytes contribute to chilling tolerance in V. sativa through a coordinated mechanism involving root exudate reprogramming, microbiome reassembly, and activation of a JA-centered ISR pathway. The combined Pseudomonas–Rhizobium consortium described here represents a tractable microbial strategy for enhancing resilience in forage legumes under chilling stress.","dates":{"publication":"2026-04-21","submission":"2026-04-21"},"accession":"MTBLS14339","cross_references":{}}