Metabolite features were annotated based on the LC-MS/MS qualitative identification workflow using accurate mass, retention time, MS/MS fragmentation information, and database matching where available. Metabolite annotation information included metabolite name, ion mode, retention time, m/z, molecular formula, database identifier, and available annotation-confidence information. KEGG compound IDs were assigned when available for pathway annotation and enrichment analysis.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - negative - reverse-phase","Liquid Chromatography MS - positive - reverse-phase"],"chromatography_protocol":["Chromatographic separation was performed using a Vanquish UHPLC system (Thermo Fisher Scientific) equipped with a Waters ACQUITY UPLC BEH Amide column (2.1 mm × 50 mm, 1.7 μm). The mobile phase consisted of 25 mmol/L ammonium acetate and 25 mmol/L ammonium hydroxide in water as phase A, and acetonitrile as phase B. The autosampler temperature was maintained at 4 °C, and the injection volume was 2 μL. Gradient elution was performed using a hydrophilic interaction chromatography method, and QC samples were inserted into the analytical sequence to monitor system stability.
"],"publication":["Omics-guided global rewiring of yeast metabolism enables high-level production of beta-lactoglobulin."],"submitter_affiliation":["Peking University"],"submitter_name":["Duo Keai"],"organism_part":["Bacterial suspension"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["Intracellular metabolites were extracted from yeast cell pellets using a cold extraction procedure. Deuterated internal standards were added to the extraction solvent. Samples were vortexed for 30 s, frozen in liquid nitrogen for 1 min, thawed at room temperature, and vortexed again for 30 s; this freeze-thaw cycle was repeated three times. The samples were then sonicated for 10 min in an ice-water bath and incubated at -40 °C for 1 h to precipitate proteins. After centrifugation at 13,800 × g for 15 min at 4 °C, the supernatant was transferred to fresh glass vials for LC-MS/MS analysis. Quality control samples were prepared by pooling equal aliquots of the supernatants from all samples.
"],"organism":["Komagataella phaffii"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS14680"],"author":["Menghao Cai. East China University of Science and Technology. cmh022199@ecust.edu.cn.","Chaoying Yao. East China University of Science and Technology. 422679201@qq.com."],"data_transformation_protocol":["Raw MS data were converted to mzML/mzXML format using ProteoWizard. Peak detection, alignment, and feature extraction were performed using an LC-MS data-processing workflow. Feature-level quality control was applied to remove unreliable signals with high variability. Missing value filtering was performed, retaining features with no more than 50% missing values within any group or across all groups. Remaining missing values were imputed using half of the minimum detected value for each feature. The data were normalized using total peak area normalization before downstream statistical analysis.
"],"study_factor":["Group"],"submitter_email":["keaiduoduo998@126.com"],"sample_collection_protocol":["Komagataella phaffii strains B08 and F01 were cultivated in 5-L bioreactors under glucose or ethanol feeding conditions. Cell samples were collected at 36 h and 84 h of fermentation, immediately quenched, and stored at -80 °C until metabolite extraction. Three biological replicates were included for each experimental group.
"],"omics_type":["Metabolomics"],"study_design":["Metabolomics","Komagataella phaffii","Vanquish UHPLC system","Bacterial suspension","precision fermentation","untargeted analysis","β-lactoglobulin","multi-omics","Orbitrap Exploris 120"],"curator_keywords":["Metabolomics","Komagataella phaffii","Vanquish UHPLC system","Bacterial suspension","precision fermentation","untargeted analysis","β-lactoglobulin","multi-omics","Orbitrap Exploris 120"],"mass_spectrometry_protocol":["Mass spectrometric analysis was performed on an Orbitrap Exploris 120 mass spectrometer (Thermo Fisher Scientific) in both positive and negative electrospray ionization modes. MS/MS spectra were acquired in information-dependent acquisition mode. The scan range was m/z 70–1200. The main parameters were as follows: sheath gas flow rate, 50 Arb; auxiliary gas flow rate, 15 Arb; capillary temperature, 320 °C; full MS resolution, 60,000; MS/MS resolution, 15,000; stepped normalized collision energy, 20/30/40; spray voltage, 3.8 kV in positive ion mode and -3.4 kV in negative ion mode; maximum injection time, 50 ms.
"],"metabolite_name":["Ile-Thr","1,3,8-Trimethyl-3,9-dihydro-1H-purine-2,6-dione","2-Hydroxy-6-methylquinoline-3-carbaldehyde","PC(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)","Voglibose","Phenylacetylglutamine","Caprolactam","2-Amino-6-sulfanyl-3,5-pyridinedicarbonitrile","N-(3-Methoxyphenyl)-2-methyl-3-nitrobenzamide","PA(18:3(6Z,9Z,12Z)/18:1(9Z))","Thr-Val-Leu","Anthraquinone, 1,5-dianilino-","8-Aminooctanoic acid","1-Methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one","Normorphine","Reserpine","Cholest-4-en-26-oic acid, 7alpha-hydroxy-3-oxo","Tacrine","N-(omega)-Hydroxyarginine","4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol","Caplamin","Anabasine Hydrochloride","Nipecotic acid","Hispidol","Lofepramine","Ethyl Vanillate","PC(20:3(5Z,8Z,11Z)/15:0)","2-(1,1'-Biphenyl-4-ylcarbonyl)benzoic acid","17-phenyl-trinor-PGE2","Neopterin","2-(1-Piperazinyl)nicotinamide","N-(3,4-Dichlorophenyl)-N'-[2-(1H-imidazol-4-yl)ethyl]urea","Tyr-Ile","PC(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))","Pilocarpine","PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))","(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","9-Phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one","Pyridine-2,4-diamine","Gamma-glutamyl-Glutamine","Arginine","2'-O-Methylguanosine","[12]-Gingerol","5-(2-methoxyethylamino)-3H-1,3,4-thiadiazole-2-thione","Triacetin (C2:0)","LysoPC(18:4(6Z,9Z,12Z,15Z))","(5-Bromo-3-pyridyl)(4-pyrrolidinopiperidino)methanone","2-(4,8,12-Trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-ol","PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Piperazine-2-carboxylic acid","5-Hydroxylysine","2-[4-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-1-piperazinyl]ethanol","Clausenin","(2S)-3-(1-Benzyl-1H-imidazol-4-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid","Quinolin-7-ol","Oleamide","Lisinopril (8R,S)-diketopiperazine","Pro-Gly","Kainic acid","N-Methyl-L-proline","4-tert-Butyl-1,2-diaminobenzene","Nicotinamide riboside (NR)","Santinamide cation","1-[5-(4-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea","Isopongaflavone","Nicotinate mononucleotide (NaMN)","4-Trimethylammoniobutanal","1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine","3-(4-Chlorophenyl)-7-hydroxy-4H-chromen-4-one","2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","3-(1,3-Benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine","Xanthurenic acid","Protoporphyrin IX dimethyl ester","PI(16:1(9Z)/18:1(9Z))","Dodecadienoylcarnitine (Car(12:2))","3b,8b-Dihydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8-olide","Cyclocytidine","2-Aminooctanoic acid","PC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))","Retrorsine N-oxide","PS(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))","Mono(2-ethylhexyl) phthalate","4-Quinolinol, 6-bromo-2-(trifluoromethyl)-","21-Hydroxypregnenolone","Rucaparib","N-(3-Fluorophenyl)-5-nitro-2-furamide","1-Docosahexaenoyl-2-stearoyl-sn-glycero-3-phosphocholine","Homoveratric acid","Hydroxymethylglutaryl-CoA (HMG-CoA)","Prolylalanine","Metoprolol acid","Montecristin","Alprazolam","Isorhamnetin","LPS(17:1)","5-Methoxy-8,8-dimethyl-2-phenyl-2,3,8,8a-tetrahydro-4H,7aH-cyclopropa[4,5]furo[2,3-h]chromen-4-one","N-Methylpropionamide","1-Benzimidazolepropionic acid","Desethyleneciprofloxacin","Methylguanidine","2-Docosahexaenoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine","3-Hexadec-15-en-7-ynyl-4-hydroxy-5-methyloxolan-2-one","Acetophenazine","Clemizole","Asparaginyl-Valine","4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)1H-imidazol-2-yl]benzamide","5-O-Desmethylomeprazole sulfide","Ornithine","Asaraldehyde","3-Methyladenine","3,5-Dimethyl-1H-pyrazole-4-carboxylic acid","Methylcodeine","Serine","Arg-Pro","5-Heptyltetrahydro-2-oxo-3-furancarboxylic_acid","4,4'-Dinitro[1,1'-biphenyl]-2-carboxylic acid","Tetrabutylammonium cation","Prostaglandin A2","5-Amino-1-(2-pyridinyl)-1H-pyrazole-4-carbonitrile","(Phenoxymethyl)penicilloic acid","Amifampridine","Eremopetasinorol","Asp-Glu","PODOFILOX","6,8-Di-O-methylaverufin","Levobunolol (hydrochloride)","N-Lauroylglycine","5'-O-methylthymidine","(17.beta.)-4-Chloro-17-hydroxy-17-methylandrost-4-en-3-one","Adenosine","NAE(20:3(8Z,11Z,14Z))","PC(16:0/18:1(9Z))","Methyl acetoacetate","Nitrendipine","Allopurinol","Scopolamine .beta.-D-glucuronide","7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-cyclopentyl-5-(4-phenoxyphenyl)-","hypericin","Pro-Ile","Glycinoeclepin_B","3-Cyano-7-hydroxycoumarin","PC(20:4(8Z,11Z,14Z,17Z)/14:1(9Z))","Occidentoside","Neolinustatin","Benazepril","3',5'-Dimethoxy-4'-hydroxyacetophenone","PE(P-18:0/20:2(11Z,14Z))","Adenosine 3',5'-diphosphate (PAP)","1-Methylhydantoin","dTDP-4-acetamido-4,6-dideoxy-D-galactose","LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)","1H-Indole-3-carboxamide, 7-methoxy-2-methyl-1-[2-(4-morpholinyl)ethyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]-","Fragransin_B2","3'-O-Methylguanosine","5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one","L-Acetopine","Sphingosine","Resazurin","Oxymorphone 3-.beta.-D-glucuronide","L-3-Aminoisobutyric acid","gamma-Glutamylleucine","Carbamic acid, [3-methyl-1-[[[1-[oxo[(2-pyridinylmethyl)amino]acetyl]butyl] amino]carbonyl]butyl]-, phenylmethyl ester","Threonine","Ormetoprim","4-Imidazolidineheptanoic acid, 3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)-","2-Amino-6-(methylsulfanyl)-3,5-pyridinedicarbonitrile","Lys-Leu","Methenamine","5-Carbethoxycytosine","Deoxyrhapontin","N-Acetyl-arginine","2-(1-Piperazinyl)acetamide","(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate","5-Amino-1-pentanol","3,8'-Biapigenin","Indaconitine","Lysine","(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-amine","2,3-Dimethyl-4-nitropyridine 1-oxide","4-Amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid","Gilvocarcin V","Clotrimazole","3-Chloro-4-hydrazinophenylmethylsulfonylmethyl sulfone","Man2a","Trehalose","2,6-Dimethoxyquinone","Simulansamide","2-O-Methylcytosine","PE(20:2(11Z,14Z)/14:1(9Z))","Guanine","Tridecanoylcarnitine (Car(13:0))","(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate (SAICAR)","N,N',N''-Triacetylchitotriose","PC(38:7)","2,3',4,5'-Tetramethoxystilbene","(4E,6E)-2-(Hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid","(2E,6E,11E)-18-(2,6-Dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid","PE(15:0/18:2(9Z,12Z))","3-Phenylcoumarin","1-[4-(4-Quinazolinylamino)phenyl]ethanone","Moxalactam","Cytidine 5'-monophosphate (CMP)","Coenzyme A (CoA)","Cysteine-glutathione disulfide","1-Butylimidazole","N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol","N-Acetyl-3,4-methylenedioxymethcathinone","7-Methylguanine","2-[(1E)-2-(4-Methoxyphenyl)ethenyl]-4(3H)-quinazolinone","PE(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))","Pirimiphos-methyl-N-desethyl","Oleoyl ethylamide","5-Fluoro-1-benzofuran-2-carboxylic acid","5,6-Dihydrouridine","(1.beta.,2.alpha.,9.Xi.,11.beta.,12.alpha.,15.beta.)-1,2,11,12,14,15-Hexahydroxypicras-4-en-16-one","6-Acetylcodeine","Glabrol",".beta.-Glutamic acid","Succinyl-CoA","Veratramine","N-(3-Methoxypropyl)-2-(1-piperazinyl)acetamide","1,3-Dimethyl-6-(propylamino)-2,4(1H,3H)-pyrimidinedione","Deschloronornidulin","Galangin","Medicagenic acid","PC(18:3(9Z,12Z,15Z)/14:0)","Phe-Val","Pipecolic acid","Muramic_acid","4,4'-[(4-Imino-2,5-cyclohexadien-1-ylidene)methylene]bis[benzenamine]","1-Methylpiperazine","Adenosine dialdehyde","N-Acetyldihydrosphingosine","Halcinonide","Stachyose","2-Ethylpyrazine","FENTHION","LPE(15:0)","Heptanedioic acid, 1-(2-cyclopentylidenehydrazide)","Prostaglandin F2.alpha. dimethylamine","5-Acetoacetamido-2-benzimidazolone","N-Methyl-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]amine","N1-(7-Chloro-4-quinolinyl)-1,2-ethanediamine","Ornaline","4-[4-(Trifluoromethoxy)phenoxy]piperidine","Cinncassiol_A","N-Methyl-L-asparagine","Carnitine","Euphorbiasteroid","Pro-Thr","1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one","Finasteridecarboxylic acid","Mangiferin","PS(14:1(9Z)/20:2(11Z,14Z))","5-Ethyl-5-(propan-2-yl)imidazolidine-2,4-dione","Cabergoline N-oxide","1,3,5-Triazinane-2,4-dione","Vardenafil","Alanylalanine (Ala-Ala)","Lanceolatin B","Triphenylphosphine","Oxadiazon","Isobutyrylcarnitine (Car(4:0))","N6,N6,N6-Trimethyllysine","N-cis-Octadec-9-enoyl-L-homoserine lactone","3beta-Hydroxy-5-cholestenoic acid (3-HCOA)","2,4,6-Trimethylpyridine","PC(38:3)","Ethyl (triphenylphosphoranylidene)acetate","2-Amino-5-nitrobenzophenone","4,6-Bis(4-fluorophenyl)-2-methyl-5-(4-pyridyl)pyrazolo[3,4-b]pyridine","4-Fluoro-1-benzothiophene-2-carboxylic acid","N6,N6-Dimethyllysine","Monoiodothyronine","Austocystin B","Gramine","Austocystin C","Prostaglandin J2","Biocytin","PC(20:3(5Z,8Z,11Z)/14:1(9Z))","1-Methyladenosine","Harmaline_hydrochloride_dihydrate","1H-Pyrrole-2,5-dione, 3-(1H-indol-3-yl)-4-[1-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1H-indol-3-yl]-","TOBRAMYCIN","schisandrin B","4-methylumbelliferyl acetate","PC(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Sarcosine","Fosinopril","PA(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))","mollugin","Taurine","N-Acetylgalactosamine","D617","Gypenoside A","N-Methylbenzylamine","Iraldeine","Methyl(oxolan-2-ylmethyl)amine","N-[3-(Trifluoromethyl)phenyl]thiourea","Pro-Leu","O-Phosphotyrosine","Adenosine 5'-diphosphoribose","2-(2,6-Dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid","3-Piperidone","2-Chloro-N-[3-(trifluoromethyl)phenyl]acetamide","5-(Diaminomethylideneamino)-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)pentanoic acid","Methyl_3,4-dihydroxy-5-prenylbenzoate_3-glucoside","Cyclovariegatin","LPC(15:0)","Danielone","Ticagrelor","2-(Benzoylamino)-5-phenyl-3-thiophenecarboxylic acid","PC(37:4)","Sph(d18:0)","Trigonelline","PS(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)","Fexofenadine (Drug)","Ganoderic acid H","Leukotriene E4","Apocholic acid","Leu-Lys","DL-Norleucine methyl ester","licochalcone C","Diacerein","Drazoxolon","PC(18:1(11Z)/15:0)","Salicin","2-Pyrimidinemethanamine","Isoleucylvaline","Carbamic acid, (4-aminocyclohexyl)-, 1,1-dimethylethyl ester","Forskolin","PE(20:0/20:3(5Z,8Z,11Z))","Licochalcone E","7-Methylguanosine","1-Methylguanosine","Piericidin C1","1-Butyl-3-methyl-1H-imidazol-3-ium cation","N-nornuciferine","4-Methoxy-4'-(methylthio)chalcone","Loperamide","1-Stearoyl-2-arachidonyl-sn-glycero-3-phosphocholine","Ethyl 2-(allylamino)-4-methyl-1,3-thiazole-5-carboxylate","2,4,12-Octadecatrienoic_acid_isobutylamide","Xerocomic_acid","ACARBOSE","Cyphenothrin","Meclizine","PC(37:2)","Uniconazole-P","Mulberrin","NAE(18:0)","4-(Dimethylamino)pyridine","Neoechinulin B","N-Desmethylzolmitriptan","4-Chloro-8-fluoro-5H-pyrimid[5,4-b]indole","4-Piperidinamine, 1-(9H-purin-6-yl)-","Serinyl-Valine","Atipamezole","CYCLOPENTANONE","Phenylalanine","2-(5-Chloro-1,3-benzothiazol-2-yl)ethanamine","Prolylhydroxyproline","Pyrogallol","Butalbital","Pentaethylene glycol","PS(16:0/16:1(9Z))","N,N-Dimethyl-5-indolinesulfonamide","(E)-2-Cyano-1-(tert-pentyl)guanidine","Dodecanamide, N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadecyl]-12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-","11-Oxo-11H-pyrido[2,1-b]quinazoline-2-carboxylic acid","Xanthoxylin","Sarafloxacin","PC(37:3)","Melleolide","N-(9-Oxodecyl)acetamide","Methionyl-Valine","1b,3a,7a-Trihydroxy-5b-cholanoic_acid","5-Methylisoxazol-3-amine","Santacruzamate A","PS(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))","Creatine","Protohypericin","2-Hydroxy-4,6-dimethylpyrimidine","Alizarin","Minoxidil","N-(4-Nitrophenyl)-4-morpholinecarboxamide","N-Benzoyl-(2R,3S)-3-phenylisoserine","Fenthion sulfoxide","S-Furanopetasitin","NAE(18:2)","Palmitoleylcarnitine (Car(16:1))","Glu-His","Cytosine","4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-amine","Risperidone","N-(2,4-Dinitrophenyl)-L-methionine","2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine","Laurocapram","Pro-Phe","N-Acetylsulfamethoxazole","vesnarinone","N6-Methyladenosine","N-Acetyl-L-Prolinamide","N2,N2-Dimethylguanosine","N-[2-(Methylanilino)ethyl]-N'-phenylurea","3alpha-Hydroxy-12-oxo-5beta-cholan-24-oic acid","(Desmethyl)hydroxycerivastatin","Asp-Arg","N,N-Dimethylarginine (ADMA)","N6-Carbamoyl-L-threonyladenosine","Omarigliptin","NAE(18:1)","Dephospho-CoA","Cyclo(glycylprolyl)","Pehanorm","N-(3-Bromophenyl)cyclohexanecarboxamide","Vanillic acid diethylamide","Statine","Stachybotramide","Val-Val","PC(35:4)","Leucine enkephalin","Lucidenic_acid_D1","LPC(18:0/0:0)","5-Amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile","Cumyluron","[4-Amino-2-(ethylamino)-1,3-thiazol-5-yl](4-chlorophenyl)methanone","Ser-Pro","Isoleucine","2,8,9-Trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane","N-(2-Phosphate-1R-methylethyl)-5Z,8Z,11Z,14Z-eicosatetraenamide","(4-Bromobutyl)(triphenyl)phosphonium cation","Ethyl 5-nitro-1H-indole-2-carboxylate","Trp-Ala","1,3-Oxazinan-2-imine","Falimint","Enalaprilat tert-butyl ester","1-(3-Bromo-4-methylphenyl)piperidine","Repaglinide","7-Hydroxycoumarin-4-acetic acid","Dimethylglycine","Heptaethylene glycol p-tert-octylphenyl ether","Glutamine","1,2-Dimethylimidazole","5-Amino-6-ribitylamino uracil","N-Methylbenzamide","1-Methylinosine","1-Methyl-4-piperidinecarboxylic acid","Dimethylethanolamine","Thiamine pyrophosphate (TPP)","sn-Glycerol 3-phosphate","NPPB","1H-Imidazo[4,5-c]pyridin-4-amine","myricitrin","L-Tyrosine_methyl_ester","theasinensin A (D)","5-Bromo-2-(1-piperazinyl)pyrimidine","Stearamide","3-Chloro-4-fluoro-5-trifluoromethylaniline","Arg-Pro-Pro","N-[1,1'-Biphenyl]-4-yl-2,2,2-trifluoroacetamide","Glycyl-glutamate","Propionylcarnitine (Car(3:0))","Gly-Val","2,2,6,6-Tetramethyl-4-piperidinyl 2-methylacrylate","N-(3-Pyridyl)indomethacinamide","Deoxyadenosine","Propaquizafop","1,2-Diacetylhydrazine","PC(35:3)","5-[(3-Pyridinylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine","Prazosin","(2-Oxo-1-pyrrolidinyl)acetic acid","PA(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))","Erythraddison II","Purmorphamine","N4-Acetylcytidine","4,6-Dimethyl-3,7-diphenyl-2,8-dioxo-2H,8H-benzo(1,2-b: 5,4-b')dipyran","3(2H)-Pyridazinone, 4-chloro-5-(4-morpholinyl)-","Glycerophosphocholine","Azetidine-2-carboxylic acid","DZ2002","Flavin mononucleotide (FMN)","1-(2-Hydroxyethyl)-3-methyl-6,7-dihydro-1H-indazol-4(5H)-one","3-Cyano-4,7-dimethylcoumarin","Norharmane","5,2'-O-Dimethylcytidine","N2-Benzyl-1,3,5-triazine-2,4-diamine","Artoflavanone","Chlorophyll_b","5-(4-Methyl-1-piperazinyl)-2-nitroaniline","Thr-Leu","Sarsasapogenin_3-[4''-glucosyl-6''-arabinosylglucoside]","3-Hydroxy-4'-methoxyflavone","4-Amino-N-(2,4-difluorophenyl)benzenesulfonamide","Bepotastine","Ganodosterone","Isovaleramide","Quinacridone","3-Azetidinecarboxylic acid, 1-(4-fluorobenzoyl)-3-[[(6-methoxy-2-naphthalenyl)oxy]methyl]-","3-Pyridylacetic acid","N-Methylglutamic acid","Acadesine (Drug)","Glaucarubin","Pummeline","N-Lactoylphenylalanine","L-Alanyl-L-leucine","Alanine","2-Methylguanosine","Pipecolamide","gamma-Glutamylglutamine","N-Acetylhistidine","3-Pyridinecarboxaldehyde","Artonol_C","N-Acetylputrescine","N-(4-Cyanophenyl)[1,1'-biphenyl]-4-carboxamide","Artonol_B","Tryptophan","N-Butanoyl-DL-homoserine lactone","N-[3-(Dimethylamino)propyl]-2-naphthalenesulfonamide","Meprobamate","N-Methyltrimethylacetamide","Cordycepin","1-(1Z-Octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine","Bacopaside X","Cyclopentolate (hydrochloride)","PC(35:1)","PC(16:0/20:4)","Choline","Oxododecenoylcarnitine (Car(12:2-O))","Asparagine","2,2-Diallylpiperazine","Leucylphenylalanine","Methanone, [1-(5-bromopentyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-","4-Phenyl-2-naphthol","Rhusflavanone","Arg-Phe","3-[Hexadecyl(dimethyl)ammonio]-1-propanesulfonate","2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphoserine","1-(3,4-Diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline","Desloratadine","Asn-Arg","Aniline","Celereoin","Adenosine monophosphate (AMP)","T Antigen","5,6-Benzoflavone","1-[(Dimethylamino)carbonyl]-3-piperidinecarboxylic acid","Gelsemine","Dulcin","LPI(18:2)","o-Tyrosine","Gravacridonediol","Phosphorylcholine","Val-Gly","Swertiamarin","S-Adenosylhomocysteine","AUDA","1-(4-Nitrophenyl)-3-phenyl-1H-pyrazol-5-ylamine","2-Methoxy-3-methyl-9H-carbazole","2,5-Dimethyl-3,4-diphenyl-2,4-cyclopentadien-1-one","2,3-bis-(4-Hydroxyphenyl)propionitrile","(-)-trans-4-[4-(4'-Fluorophenyl)-3-piperidinylmethoxy]-2-methoxyphenol","Tetradecylamine","Protoporphyrin IX","Isonicotinamide","Manbeta1-4GlcNAc","1H-Indazole-4-carboxamide, N-[(1,2-dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[2-(4-methyl-1-piperazinyl)-4-pyridinyl]-","1,3-Dimethylimidazolidine-2,4-dione","Carbamic acid, N-10-undecyn-1-yl-, 3'-(aminocarbonyl)[1,1'-biphenyl]-3-yl ester","5-Hexenyl_glucosinolate","Nifurtimox","PA(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))","PI(18:1(11Z)/18:1(11Z))","N-(5-Bromo-2-pyridinyl)-2,2-dimethylpropanamide","Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester","Spinatoside","2-(3-Aminophenyl)-4-quinolinecarboxylic acid","Leucine","LPI(18:1)","2-Chloro-6-fluoroquinoline-3-carbonitrile","6-Methoxy-1H-1,2,3-benzotriazole-5-carboxylic acid","Dihydrothymine","PC(33:2)","Piperazine-N,N'-bis(2-hydroxypropanesulfonic acid)","L-Serine methyl ester","Piperidine","MG(16:1)","1,3,5-Trihydroxy-10-methylacridone","Pro-Pro","Arg-Ala","5-(N,N-Hexamethylene)-amiloride","2,2-Dimethyl-N-[3-(trifluoromethyl)phenyl]propanamide","Cimetidine","(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol","Isocytosine","Arecaidine","Dethiobiotin","LPI(18:0)","4-(4-Hydroxyphenyl)-2-butanone_O-[2-galloyl-6-p-coumaroylglucoside]","Pro-Cys","3-Aminoquinoline","3alpha-Hydroxy-6-oxo-5alpha-cholan-24-oic acid","5-Oxo-L-prolyl-L-proline","1-Hydroxypyrene","2-Amino-6-ethyl-4(3H)-pyrimidinone","N,N-Dimethyl-L-valine","Enzastaurin","Febuxostat (Uloric)","PC(18:2(9Z,12Z)/P-16:0)","Thr-Phe","Riboflavin","MeAIB","PC(42:7)","N-[4-(Dimethylamino)phenyl]-N'-(4-methoxyphenyl)urea","Folic acid","Aspartame","Mebendazole","N-Isobutyl-2-{[5-(2-thienyl)isoxazol-3-yl]methoxy}acetamide","Deoxyinosine","Abacavir (sulfate)","4-Cyclopropyl-1H-imidazol-2-amine","NAE(22:4)","4-Chloro-5,6,7,8-tetrahydroquinazolin-2-amine","1-Palmitoyl-2-lauroyl-sn-glycero-3-phosphorylcholine","Thalidomide","6,12-Dimethoxy-7a-(2-methylbut-3-en-2-yl)-3-(propan-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione","Lys-Val","Aminocyclopyrachlor","Diuron-desmethyl","1-Isothiocyanato-7-(methylthio)heptane","PI(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))","Maslinic_acid_3-O-b-D-glucoside","(2S,4S)-Monatin","N2-Methyl-L-arginine","10-Oxomorphine","Palmitoyl_Serinol","Buddlejasaponin IVb","Pheophorbide a","Amlodipine","Sclerotioramin","6-(Dimethylamino)purine","PE(18:1(9Z)/15:0)","Heptane-1-thiol","(4E,10E)-13,21-Dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl carbamate","Atrazine desethyl-2-hydroxy","Gossypetin 3-methylether","Ricinoleic acid methyl ester","Lauric diethanolamide","Glycine","Brodifacoum","N-[(3s,5s,7s)-Adamantan-1-yl]-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide","Fesoterodine (fumarate)","4',5-Dihydroxyflavone","Guanosine 5'-triphosphate (GTP)","7,4'-Dihydroxyflavone","Leucenol","Glu-Arg","Cystathionine","Sclareol","2-Isopropyl-3,5-dimethoxy-6-methylpyrazine","2'-O-Methyladenosine","(1,5-Dimethyl-1H-pyrazol-3-yl)methylamine","Aflatoxin G1",".alpha.-Pyrrolidinooctanophenone","Miglitol","8-Methylcaffeine","DMPO","Glycitein","PE(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z))","Butyrylcarnitine (Car(4:0))","2-Dimethylamino-6-hydroxypurine","DG(17:1/0:0/17:1)","Pentazocine","His-Val","3-Deacetylsalannin","Turkesterone","Narasin","Dihydrocapsaicin","Ibudilast","(3-Methylbutyl)(6-methylheptan-2-yl)amine","Aminocarb","PC(15:0/14:0)","Telon Yellow 4R","Robinetin","Asp-Lys","Guanosine","Tolmetin_sodium","7-Keto-8-aminopelargonic acid","5-Acetylamino-6-amino-3-methyluracil (AAMU)","PC(15:0/20:1(11Z))","Monomenthyl_succinate","Mesotrione","PC(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))","N2-(3-Carboxy-2-hydroxy-1-oxopropyl)arginine","2-[(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol","PC(19:1)","Piracetam","(1aS,1bS,2S,5aR,6S,6aS)-6-((6-Deoxy-3-O-((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)-.alpha.-L-mannopyranosyl)oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl .beta.-D-glucopyranoside","Pyridoxamine 5'-phosphate","1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine","5-Isopropyl-5-methylhydantoin",".alpha.-Pyrrolidinononanophenone","Palmitoyl sphingomyelin","6,7-Diallyloxy-4-methylcoumarin","PC(10:0/10:0)","1-Methylguanine","Cytochalasin J","Uridine","Putative Phenylalanine conjugated chenodeoxycholic acid","3-(3,4-Dimethoxyphenyl)-6-ethoxy-4-methylcoumarin","3-[4-(4-Hydroxy-2-quinazolinyl)benzyl]-2,4-imidazolidinedione","PS(18:2(9Z,12Z)/16:0)","PI(18:3(6Z,9Z,12Z)/18:0)","5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid","1H-Indole-3-carboxamide, 7-methoxy-1-[2-(4-morpholinyl)ethyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]-","8,11-Tridecadienoic acid, 13-(3-pentyl-2-oxiranyl)-, methyl ester, (8Z,11Z)-","1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine","1-oleoyl-2-myristoyl-sn-glycero-3-phosphocholine","Reduced nicotinamide adenine dinucleotide phosphate (NADPH)","Triterpenoid","Makisterone A","2-Hydroxyadenine","Proline","Asticolorin_B","Valyl-Proline","Vinorelbine (ditartrate)","Beclomethasone","Man3 a","1H-Benzimidazole, 2-[[4-(5-ethyl-4-pyrimidinyl)-1-piperazinyl]methyl]-6-(trifluoromethyl)-","1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-2-propanol","1-Palmitoyl-2-thiopalmitoyl phosphatidylcholine","Thiamine","Picaridin","Glucose 1,6-bisphosphate","Choerospondin","PC(18:1(9E)/18:1(9E))","5,7-dihydroxy-3-phenyl-4H-chromen-4-one","PC(14:1(9Z)/18:3(9Z,12Z,15Z))","PC(20:1)","Benzeneacetamide, N-[(1S)-2-[[(7S)-6,7-dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-","5-Chloro-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one","Phe-Lys","2-Piperazinecarboxamide","Methanone, [1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-","5-Nitro-2-propoxyaniline","His-Ile","PS(15:0/18:1(9Z))","CPA(16:0/0:0)","2-(4-Pyridinyl)ethanol","Cyclic adenosine diphosphate-ribose (cADPR)","(5E,9E)-Farnesylacetone","N1,N10-Diferuloylspermidine","1-(3-carboxypropyl)-3,7-dimethylxanthine","PC(19:2)","N-(2-Amino-3-hydroxybenzoyl)glycine","8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one","3-Oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid","Fomepizole","Phe-Pro","2,2-Diethoxyacetamide","Etrimfos","5-Hydroxymethylcytidine","Daltogen","Glyzarin","Glycylproline","N6-Acetyllysine","L-Isoleucinamide","DL-Threonine methyl ester","Cerebroside_B","Spermidine","N-Nitrosopyrrolidine","2-(2-Methyl-1H-imidazol-1-yl)-1-propanol","LPC(17:2)","[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate","3'-O-Methyladenosine","Taurocholic acid","N-Desmethyltapentadol","Methoxyfenozide","N-(4-Methylphenyl)-2-naphthalenamine","Prolyl-Methionine","5-O-Demethylnobiletin","DG(18:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)","Amentoflavone","Methyl_4,6-di-O-galloyl-beta-D-glucopyranoside","Imidafenacin","Glu-Gly-Glu","N,N'-Diacetylchitobiose","Fagomine","2-(4-Nitrophenyl)butyric acid","Repaglinide acyl-.beta.-D-glucuronide","Piperolactam_C","2-Aminopimelate","Arg-Gly","3-[5-(2-Methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid","Arg-Glu","Nicotinamide adenine dinucleotide (NAD)","Formyl-5-hydroxykynurenamine","4-Chloro-6-(1H-imidazol-1-yl)pyrimidine","5-(1-Naphthylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione","Oxaprozin","Arg-Gln","7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin","LPS(18:1)","Cer(d18:1/16:0)","N-(1-Naphthyl)-2-phenoxyacetamide","Doripenem (monohydrate)","DEHP","Acetophenone","[1,1'-Biphenyl]-3,3',4,4'-tetracarboxylic acid","Octhilinone","2-[2-(2-Aminoethoxy)phenoxy]ethanamine","[DAla2] .alpha.-Neo-Endorphin (1-2), amide","Creatinine","His-Glu","Simvastatin 2M+NH4","N-[(3R)-Quinuclidin-3-yl]furo[2,3-c]pyridine-5-carboxamide","1,3-Dimethylpyrazole","Aspartate","PC(22:1(13Z)/15:0)","Abrine","Pyridoxine","Ethyl 2-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate","(S)-Spirobrassinin","2,7-Naphthyridine","PA(20:2(11Z,14Z)/14:1(9Z))","5-Aminopentanoic acid","Valine","Stachydrine","PC(18:2(9Z,12Z)/20:0)","4-Thiazolidinone, 5-[[1-(2,4-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-2-[(2-methoxyethyl)imino]-3-methyl-, (2Z,5Z)-","Zidovudine","3-(6-Oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)propanoic acid","15-Deoxy-PGJ2","FAPy-adenine","Pro-Lys","(1R,5S)-9-Methyl-9-azabicyclo[3.3.1]nonan-3-amine","9-Oxo-10(E),12(E)-octadecadienoic acid","Bilirubin","1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide","Tris(2,4-di-tert-butylphenyl)phosphate","3,8-Dihydroxy-1-methoxy-4-(1,3,4-trihydroxybutan-2-yl)xanthen-9-one","PE(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))","6-Lactoyltetrahydropterin","Argininic_acid","Bismurrayaquinone_A","Betaine","Luminol","N,N-Diethylcathinone","NAE(16:0)","1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-rac-glycerol)","Kaempferol 3-O-β-D-glucuronide","Daminozide","Asn-Lys","6-Acetylmorphine","Cedrin","(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)acetic acid","Cariporide","PC(O-40:8)","5-Pyrimidinecarboxamide, 2-[(2,4-dichlorophenyl)amino]-N-[(tetrahydro-2H-pyran-4-yl)methyl]-4-(trifluoromethyl)-","Pro-Ser","Prop-2-yn-1-ylglycine","Cytidine","Bacopasaponin C","4-Piperidinecarboxamide, 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-","Gomisin O","Armillaric_acid","gamma-Glutamylalanine","3,6-Dihydroxyflavone","Succinamide","Imipramine (hydrochloride)","2-Amino-4-methoxyphenol","5-Nitro-2-(1-piperidinyl)benzoic acid","1-{[4-(Dimethylamino)benzyl]amino}-2-propanol","N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine","Hydroxyprolyl-Valine","Palmitoyleicosapentaenoyl phosphatidylcholine","H-Val-Ala-OH","1,3,5-Tris(4-hydroxyphenyl)benzene","1-Methylhistidine","6-(1-Naphthyl)-5-nitro-2-piperidinone","2-Acetoxy-3-geranylgeranyl-1,4-dihydroxybenzene","Trp-Ser","3-Hydroxybutyrylcarnitine (Car(4:0-O))","PC(17:1)","LPC(17:0/0:0)","2-Hydroxyestrone","4-Methylpiperidine-1-carboximidamide","Glycerophosphoethanolamine","Chondrillasterol_3-[glucosyl-(1->4)-glucoside]","Pipotiazine","N-Allyl-N'-(3-chlorophenyl)thiourea","7-Ketolithocholic acid","6-Chloro-2-(pyridin-2-yl)-1H-1,3-benzodiazole","4-Bromophenyl 1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl ether","(5E)-3-Benzyl-5-(2-hydroxy-3-nitrobenzylidene)-2-thioxo-1,3-thiazolidin-4-one","PA(18:2(9Z,12Z)/18:0)","N-(1-Phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)thiourea","alpha-Zearalanol","N2-(3-Hydroxysuccinoyl)arginine","Tazobactam","NAE(16:1)","4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol","3-Hydroxychavicol_1-glucoside","Tetraphyllin_B","2-(6-Methyl-2-pyridinyl)-N-(4-pyridinyl)-4-quinazolinamine","Pentylenetetrazole","Oxybutynin","2-[(1,2-Dimethyl-4-nitro-1H-imidazol-5-yl)amino]ethanol","N-Pentadecanoyl-L-homoserine lactone","PC(18:1(6Z)/18:1(6Z))","Cyclo(isoleucylprolyl)","Ile-Asp","Bavachinin","Bistris","PC(20:4(5Z,8Z,11Z,14Z)/14:0)","4-Guanidinobutyric acid","Gly-Arg","PC(44:11)","Adenosine 3'-monophosphate","Nicotinamide mononucleotide (NMN)","1,2,3,6-Tetrahydropyridine-4-carboxylic acid","Arctigenin","2-Bromo-6-chlorobenzoic acid","Etofylline","Methionine","2,2'-Bipyridine-4,4'-dicarboxylic acid","4-[(Ethylamino)carbonylamino]benzoic acid","(3'S,4S,6R,7R)-7-Hydroxy-3',6,7,14-tetramethyl-8H,17H-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione","Deacetylnomilin","Glabrone","L-Leucyl-L-alanine","(4E,6E,10E)-13,21-Dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate","PI(18:1(9Z)/18:3(9Z,12Z,15Z))","NAE(20:2(11Z,14Z))","5a-Hydroxy-4-(4-oxoquinazolin-3(4H)-yl)-2-(propan-2-yl)-4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione","Estazolam","2-Oxo-6-phenyl-4-(trifluoromethyl)-1,2- dihydropyridine-3-carbonitrile","[1,2,4]Triazolo[3,4-b][1,3]benzothiazole-3(2H)-thione","Carbadox","7-Formyldehydrothalicsimidine","Carbinoxamine","4-Hydroxyproline","Avocadyne Acetate","L-.beta.-Homoglutamine","Paynantheine","Isovalerylcarnitine (Car(5:0))","2-(a-Hydroxyethyl)thiamine_diphosphate","Cohibin_D","Acetic acid N',N'-dimethylhydrazide","Cohibin_A","Gossypetin_8-glucuronide_3-glucoside","3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione","Ethanol, 2-[[3-(2,3-dichlorophenoxy)propyl]amino]-","N-(2-Aminoethyl)-5-isoquinolinesulfonamide","gamma-Glutamylglutamic acid","5-Chloro-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide","Phosphate","Tri-Boc-hydrazinoacetic acid","9-Hydroxy-4-methoxypsoralen_9-glucoside","N-Acetylglucosamine 6-Phosphate","H-Val-Tyr-OH","2-(4-Amino-1-piperidinyl)acetamide","Phloridzin","1-Chloro-2-methylanthra-9,10-quinone","(3beta,5alpha,6alpha,7alpha,22E,24R)-5,6-Epoxyergosta-8,14,22-triene-3,7-diol","1-(3-Hydroxybenzyl)-3-[4-(4-pyridyl)thiazol-2-yl]urea","14,15-Epoxyeicosa-5(Z)-enoic acid","6.alpha.-Hydroxybudesonide","2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide","Tetradecenoylcarnitine (Car(14:1))","Hydroxyprolyl-Proline","Guanosine 5'-monophosphate (GMP)","Tricetanidin","Phe-Leu","1-O-Hexadecyl-2-O-(2E-butenoyl)-sn-glyceryl-3-phosphocholine","Flurandrenolide","5-(4-Hydroxybenzylidene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione","N-Acetylmannosamine","Galanthamine N-Oxide","3-(Trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine","4-[3-(Trifluoromethyl)benzyl]piperidine","PC(36:6)","Pipericine","Farnesylcysteine","Benzoyl-Phe-Ala-Arg","Acidissiminin_epoxide","D-4'-Phosphopantothenate","2-Chlorounguinol","1-(4-Aminobutyl)urea","LysoPE(18:1(11Z)/0:0)","Nilutamide","Maltotetraose","Aprobarbital","N-Acetylsulfamerazine","Harmine","1-(Cyclohexylmethyl)proline","Pentadecylamine","1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine","(2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid","LPE(22:4)","2-Furyl methyl ketone","Tyrosine","2-[4-(4-Chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxamide","N-(3-Hydroxy-2-methylbenzoyl)-L-valyl-N-[(1S,2E)-4-ethoxy-1-(2-methylpropyl)-4-oxo-2-butenyl]-L-serinamide","Homoarginine","Acetylcarnitine (Car(2:0))","4-Bromo-1-methyl-1H-pyrazole-5-carbohydrazide","2-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile","Lauramine oxide","BENZYL CINNAMATE","Dye X-12948-139D","Lys-Ala","Soyacerebroside II","NAE(20:3(5Z,8Z,11Z))","Phe-Arg","Hypoxanthine","(Rac)-Lanicemine","Permethrin","4,6-Dichloro-2-cyclopropyl-5-methylpyrimidine","Monuron","LysoPC(0:0/18:0)","Uridine 5'-monophosphate (UMP)","LPE(18:1(9Z)/0:0)","beta-Guanidinopropionic acid","7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one","6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine","7H-[1,2,4]Triazolo[4,3-b][1,2,4]triazole-3,7-diamine","NAE(20:0)","Phenazopyridine (hydrochloride)","Methocarbamol","(1-Amino-3-methyl-1,3-dihydrobenzoimidazol-2-ylidene)cyanoacetic acid ethyl ester","N-Ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine","Flumequine","Glycylalanylprolylmethionylphenylalanylvalinamide","N-Octadecyl-N'-propylsulfamide","gamma-Glutamyllysine","3',4',6-Trihydroxy-3,5,7-trimethoxyflavone","Tropine","Oxaziclomefone","2-Oxo-2H-chromen-7-yl 6-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside","Adenine","Gln-Lys","1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol","Dimethyltin oxide","Nicotinuric acid","Kifunensine","3-Bromo-2-tert-butylimidazo[1,2-a]pyrimidine","4-(1-Piperazinyl)-1H-indole","Alloimperatorin","(+)-Blebbistatin","Dimethocaine","1-Aminocyclopentanecarboxylic acid","Inosine","(3beta,5alpha,9alpha,14alpha,22E,24R)-3,5,9,14-Tetrahydroxyergosta-7,22-dien-6-one","4-Chloro-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine","6-Methylchromone-2-carboxylic acid","Methyl_3,4,6-tri-O-galloyl-beta-D-glucopyranoside","PC(42:11)","9-Hydroxy-4-methoxypsoralen","Nicergoline","Poly-g-D-glutamate","3-Hydroxy-4-aminopyridine","Leu-Ile","Adenosine 5'-diphosphate (ADP)","LPC(18:2/0:0)","Histidinol","3-AMINO-2-PIPERIDONE","Pirimicarb","Melibiose","Methanone, (3-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-","Lys-Glu","Betazole","Lysyl-Glycine","Dieporeticenin","3-Methylhistidine","(R)-2-Hydroxysterculic_acid","Metharbital","Myristoylcarnitine","9-Ethyladenine","2-Amino-4-(4-bromophenyl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile","2-Aminopyridine","PI(18:2(9Z,12Z)/18:2(9Z,12Z))","9-(Furan-3-yl)-5-hydroxy-5a,9a,14,14-tetramethyl-5a,9,9a,10,11,11a-hexahydro-3a,11b-(methanooxymethano)indeno[5,4-f]oxireno[d]isochromene-3,4,7(3aH,5H,6aH)-trione","2-(Dipentylamino)-2-(hydroxymethyl)-1,3-propanediol","Isoquinoline, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-","2-(1,3-Diphenyl-1H-pyrazol-4-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one","PE(16:0/18:4(6Z,9Z,12Z,15Z))","Pyrazoxyfen",".beta.-Alanylleucine","CDP-Ethanolamine","D-Fructose_1-phosphate","2-Chloro-4-methylamino-6-diethylamino-s-triazine","Theaflavin","PE(18:4(6Z,9Z,12Z,15Z)/18:0)","N-Acetylhistamine","L-Valyl-L-phenylalanine","8-Geranyloxypsoralen","N-(4-Chlorophenyl)-N'-cyclopentylthiourea","2-Hexadecanoylthio-1-ethylphosphorylcholine","N-n-Butylpropionamide","PA(18:1(9Z)/16:1(9Z))","N-(2-Hydroxyethyl)-N'-(2-methoxyphenyl)urea","PC(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))","Mepanipyrim","Hycanthone","Halofantrine","6-(Thiophen-2-yl)imidazo[2,1-b][1,3]thiazole","Oxprenolol (hydrochloride)","Dodemorph","Salidroside","6-Fluoro-4-hydroxycoumarin","5-Iodopyrimidin-2-ol","Propargylglycine","Piperazine","4-Phenyl-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione","1H-Indole-1-carboxamide, 6-chloro-2,3-dihydro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-","2-(3-Fluoro-4-nitrophenoxy)acetic acid","10-Hydroxy-8-nor-2-fenchanone_glucoside","1-Myristoyl-sn-glycero-3-phosphocholine (LPC(14:0/0:0))","Ifenprodil (tartrate)","Isomucronulatol","3-(2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)-3-hydroxypropyl hexopyranoside","Biochanin A","4-Amino-2-(1,3-benzoxazol-2-yl)phenol","Setariol","alpha-Santalyl_phenylacetate","neoeriocitrin","PE(34:2)","Polyoxyethylene_dioleate","EDTA","Pro-Val","S-Adenosylmethionine","Isopropalin","Ridogrel","S-Acetyldihydrolipoamide-E","Acetylcholine","2-Pyridinemethanamine, N-[[4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl]methyl]-","4H-Thieno[3,2-b]pyrrole-5-carboxamide, 2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-","LPE(20:5)","Valerylcarnitine","4-(2-Trifluoromethylphenyl)piperidine","Dibutyl phthalate","Sph(t18:0)","Desisopropyldisopyramide","10-Hydroxy-7,9-dimethyl-1,3,4,4a,7,7a-hexahydrobenzo[e]naphthalene-2,8,11-trione","Pantetheine","Indole-3-acetamide","PA(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))","DL-threo-1-Phenyl-2-(decanoylamino)-3-morpholino-1-propanol","N-(5-Chloro-2-hydroxyphenyl)-2-(phenylthio)acetamide","SIROLIMUS","PI(20:4(5Z,8Z,11Z,14Z)/0:0)","Gravacridonediolacetate","5-(2-Aminoethyl)-1H-imidazol-2-amine","Pyrimethamine","Phloroacetophenone_6'-[xylosyl-(1->6)-glucoside]","Erucamide","Maltose","Theanine","Enterostatin(human,mouse,rat)","3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine","Dixyrazine","Histamine","N-Nervonoyl-D-erythro-sphingosylphosphorylcholine","PC(34:2)","Furcelleran","6-Hydroxymusizin_8-O-b-D-glucopyranoside","LPE(20:3)","5'-Deoxyadenosine","2-(2-Hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one","N-{3-[(3-Pyridinylcarbonyl)amino]propyl}nicotinamide","Glycerophospho-N-palmitoylethanolamine","Doxycycline (anhydrous)","Jervine","Methionine sulfoxide","2-[(3-Nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole","15-Ketoprostaglandin F2.alpha.","Allantoic acid","Prolyl-Threonine","3-{2-[2-(2-Cyanoethoxy)ethoxy]ethoxy}propanenitrile","Physangulide","2-[1,1'-Biphenyl]-4-yl-4-quinolinecarboxylic acid","1-Palmitoyl-3-oleoyl-sn-glycero-2-phosphoethanolamine","4-Aminobutyric acid (GABA)","7-Chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one","1,3-Dimethyluracil","4-Hydroxybenzylamine","Isopentenyladenosine","4-Methoxyphlorizin","Ecgonine-methyl-ester (EME)","1-O-Hexadecyl-2-O-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glyceryl-3-phosphorylcholine","Piscidic_Acid","Cer(d18:1/4:0)","S-Lactoylglutathione","3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione","Pepstatin","Ranitidine (hydrochloride)","(3E)-4-Hydroxy-3-[hydroxy-[2-[(1E,3E)-6-hydroxyhepta-1,3-dienyl]-1,3,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methylidene]-5-(hydroxymethyl)-1-methylpyrrol-2-one","Daidzein","6-Bromo-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid","Sulfatide(d18:1/17:0)","Asiaticoside"],"additional_accession":[]},"is_claimable":false,"name":"Omics-guided global rewiring of yeast metabolism enables high-level production of β-lactoglobulin","description":"This project contains untargeted metabolomic data generated to investigate the metabolic responses of Komagataella phaffii during methanol-free recombinant beta-lactoglobulin production. The study included the bovine beta-lactoglobulin-producing strain B08 and the feline beta-lactoglobulin-producing strain F01. Samples were collected under glucose and ethanol conditions at 36 h and 84 h of fermentation, with biological replicates. Untargeted metabolomic profiling was performed by LC-MS/MS in both positive and negative ion modes. The dataset was used to compare host metabolic changes associated with carbon source, fermentation stage, and beta-lactoglobulin species origin, with particular focus on central carbon metabolism, energy metabolism, amino acid metabolism, redox homeostasis, and protein synthesis and secretion. These data support multi-omics integration and metabolic engineering target selection for improving recombinant beta-lactoglobulin production in K. phaffii.","dates":{"publication":"2026-06-05","submission":"2026-06-05"},"accession":"MTBLS14680","cross_references":{"HMDB":["HMDB0001487","HMDB0003072","HMDB0000452","HMDB0000267","HMDB0000134","HMDB0000355","HMDB0003681","HMDB0000210","HMDB0000227","HMDB0240328","HMDB0004284","HMDB0004813","HMDB0001201","HMDB0000217","HMDB0245808","HMDB0000407","HMDB0001975","HMDB0001173","HMDB0006961","HMDB0000653","HMDB0001044","HMDB0015212","HMDB0000237","HMDB0000197","HMDB0000262","HMDB0010574","HMDB0010634","HMDB0000207","HMDB0002231","HMDB0001440","HMDB0001624","HMDB0060444","HMDB0000719","HMDB0061705","HMDB0251526","HMDB0000512","HMDB0000884","HMDB0000012","HMDB0061706","HMDB0031072","HMDB0000826","HMDB0003229","HMDB0029737","HMDB0003447","HMDB0000665","HMDB0000258","HMDB0001163","HMDB0000279","HMDB0001413","HMDB0012156","HMDB0304954","HMDB0000469","HMDB0000892","HMDB0254199","HMDB0005060","HMDB0001987","HMDB0000806","HMDB0001473","HMDB0001206","HMDB0002917","HMDB0001488","HMDB0029130","HMDB0242132","HMDB0001864","HMDB0000491","HMDB0000695","HMDB0000098","HMDB0062549","HMDB0000958","HMDB0000211","HMDB0000354","HMDB0003231","HMDB0001546","HMDB0028686","HMDB0000755","HMDB0000011","HMDB0060467","HMDB0002923","HMDB0144295","HMDB0000847","HMDB0003518","HMDB0003971","HMDB0000618","HMDB0244272","HMDB0006330","HMDB0000193","HMDB0002329","HMDB0007853","HMDB0094649","HMDB0029449","HMDB0009837","HMDB0015128","HMDB0001123","HMDB0000291","HMDB0245025","HMDB0000363","HMDB0001889","HMDB0001860","HMDB0000960","HMDB0007859","HMDB0005826","HMDB0000625","HMDB0040254","HMDB0001900","HMDB0001262","HMDB0007865","HMDB0041008","HMDB0000700","HMDB0000175","HMDB0240602","HMDB0000749","HMDB0011733","HMDB0247281","HMDB0006555","HMDB0061093","HMDB0001882","HMDB0000786","HMDB0000208","HMDB0000679","HMDB0000525","HMDB0011688","HMDB0015687","HMDB0251283","HMDB0006899","HMDB0039546","HMDB0000008","HMDB0001527","HMDB0000759","HMDB0000620","HMDB0002042","HMDB0000216","HMDB0002203","HMDB0245099","HMDB0006028","HMDB0000118","HMDB0001335","HMDB0000730","HMDB0012245","HMDB0001367","HMDB0000026","HMDB0028885","HMDB0061881","HMDB0029649","HMDB0001269","HMDB0001381","HMDB0001366","HMDB0247031","HMDB0003466","HMDB0000982","HMDB0032604","HMDB0000181","HMDB0000684","HMDB0014352","HMDB0031216","HMDB0040122","HMDB0002541","HMDB0256387","HMDB0001403","HMDB0253376","HMDB0001220","HMDB0304396","HMDB0002001","HMDB0255986","HMDB0014692","HMDB0003235","HMDB0029662","HMDB0258236","HMDB0029104","HMDB0000060","HMDB0001442","HMDB0010325","HMDB0000019","HMDB0001008","HMDB0000150","HMDB0002712","HMDB0014563","HMDB0248564","HMDB0254158","HMDB0003503","HMDB0014496","HMDB0028837","HMDB0035395","HMDB0060254","HMDB0002070","HMDB0253873","HMDB0251952","HMDB0012881","HMDB0001139","HMDB0014387","HMDB0258261","HMDB0251259","HMDB0028881","HMDB0014585","HMDB0014558","HMDB0030651","HMDB0251828","HMDB0253172","HMDB0340922","HMDB0060245","HMDB0002243","HMDB0341247","HMDB0032523","HMDB0240389","HMDB0033826","HMDB0014118","HMDB0011753","HMDB0009783","HMDB0250768","HMDB0015078","HMDB0000872","HMDB0245938","HMDB0248356","HMDB0010564","HMDB0004702","HMDB0031523","HMDB0039517","HMDB0015401","HMDB0062810","HMDB0036057","HMDB0031212","HMDB0008957","HMDB0248870","HMDB0015440","HMDB0038361","HMDB0009161","HMDB0010565","HMDB0001124","HMDB0245963","HMDB0341388","HMDB0013631","HMDB0007860","HMDB0034745","HMDB0028815","HMDB0248686","HMDB0004259","HMDB0029005","HMDB0001517","HMDB0034228","HMDB0034267","HMDB0253102","HMDB0240594","HMDB0034050","HMDB0005843","HMDB0002294","HMDB0029620","HMDB0028814","HMDB0006293","HMDB0253945","HMDB0015396","HMDB0039545","HMDB0244466","HMDB0303788","HMDB0340590","HMDB0010163","HMDB0255174","HMDB0002520","HMDB0256646","HMDB0028803","HMDB0001460","HMDB0030323","HMDB0013894","HMDB0240291","HMDB0252425","HMDB0242693","HMDB0008924","HMDB0249033","HMDB0014769","HMDB0029069","HMDB0060495","HMDB0033751","HMDB0008937","HMDB0004818","HMDB0028683","HMDB0012378","HMDB0029058","HMDB0028829","HMDB0249572","HMDB0031787","HMDB0015094","HMDB0014851","HMDB0014693","HMDB0013682","HMDB0244981","HMDB0001096","HMDB0031800","HMDB0114901","HMDB0009822","HMDB0001328","HMDB0003217","HMDB0014480","HMDB0302404","HMDB0252995","HMDB0304597","HMDB0038417","HMDB0029255","HMDB0251254","HMDB0257316","HMDB0014622","HMDB0015471","HMDB0253708","HMDB0341179","HMDB0002375","HMDB0008137","HMDB0247429","HMDB0037452","HMDB0258614","HMDB0240464","HMDB0244929","HMDB0033973","HMDB0001376","HMDB0253597","HMDB0009036","HMDB0030180","HMDB0015315","HMDB0014544","HMDB0014334","HMDB0029308","HMDB0257032","HMDB0248187","HMDB0014576","HMDB0033733","HMDB0041620","HMDB0038365","HMDB0304505","HMDB0041783","HMDB0030095","HMDB0015573","HMDB0253649","HMDB0246243","HMDB0041360","HMDB0042039","HMDB0341175","HMDB0245045","HMDB0255635","HMDB0256445","HMDB0000961","HMDB0254590","HMDB0014499","HMDB0246627","HMDB0255572","HMDB0000133","HMDB0000875","HMDB0000089","HMDB0029134","HMDB0004816","HMDB0000157","HMDB0001429","HMDB0250707","H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