MetaboLights

application/xml

ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14680/m_MTBLS14680_LC-MS_positive_reverse-phase_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14680/m_MTBLS14680_LC-MS_negative_reverse-phase_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14680/a_MTBLS14680_LC-MS_negative_reverse-phase.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14680/a_MTBLS14680_LC-MS_positive_reverse-phase.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14680/s_MTBLS14680.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14680/i_Investigation.txtprimaryOK200ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14680Metabolite 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.MetaboLightsPublicLiquid Chromatography MS - negative - reverse-phaseLiquid Chromatography MS - positive - reverse-phaseChromatographic 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.Omics-guided global rewiring of yeast metabolism enables high-level production of beta-lactoglobulin.Peking UniversityDuo KeaiBacterial suspensionmass spectrometry assayIntracellular 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.Komagataella phaffiihttps://www.ebi.ac.uk/metabolights/MTBLS14680Menghao Cai. East China University of Science and Technology. cmh022199@ecust.edu.cn.Chaoying Yao. East China University of Science and Technology. 422679201@qq.com.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.Groupkeaiduoduo998@126.comKomagataella 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.MetabolomicsMetabolomicsKomagataella phaffiiVanquish UHPLC systemBacterial suspensionprecision fermentationuntargeted analysisβ-lactoglobulinmulti-omicsOrbitrap Exploris 120MetabolomicsKomagataella phaffiiVanquish UHPLC systemBacterial suspensionprecision fermentationuntargeted analysisβ-lactoglobulinmulti-omicsOrbitrap Exploris 120Mass 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.Ile-Thr1,3,8-Trimethyl-3,9-dihydro-1H-purine-2,6-dione2-Hydroxy-6-methylquinoline-3-carbaldehydePC(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)VoglibosePhenylacetylglutamineCaprolactam2-Amino-6-sulfanyl-3,5-pyridinedicarbonitrileN-(3-Methoxyphenyl)-2-methyl-3-nitrobenzamidePA(18:3(6Z,9Z,12Z)/18:1(9Z))Thr-Val-LeuAnthraquinone, 1,5-dianilino-8-Aminooctanoic acid1-Methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-oneNormorphineReserpineCholest-4-en-26-oic acid, 7alpha-hydroxy-3-oxoTacrineN-(omega)-Hydroxyarginine4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenolCaplaminAnabasine HydrochlorideNipecotic acidHispidolLofepramineEthyl VanillatePC(20:3(5Z,8Z,11Z)/15:0)2-(1,1'-Biphenyl-4-ylcarbonyl)benzoic acid17-phenyl-trinor-PGE2Neopterin2-(1-Piperazinyl)nicotinamideN-(3,4-Dichlorophenyl)-N'-[2-(1H-imidazol-4-yl)ethyl]ureaTyr-IlePC(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))PilocarpinePA(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-triol9-Phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-onePyridine-2,4-diamineGamma-glutamyl-GlutamineArginine2'-O-Methylguanosine[12]-Gingerol5-(2-methoxyethylamino)-3H-1,3,4-thiadiazole-2-thioneTriacetin (C2:0)LysoPC(18:4(6Z,9Z,12Z,15Z))(5-Bromo-3-pyridyl)(4-pyrrolidinopiperidino)methanone2-(4,8,12-Trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-olPC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Piperazine-2-carboxylic acid5-Hydroxylysine2-[4-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-1-piperazinyl]ethanolClausenin(2S)-3-(1-Benzyl-1H-imidazol-4-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acidQuinolin-7-olOleamideLisinopril (8R,S)-diketopiperazinePro-GlyKainic acidN-Methyl-L-proline4-tert-Butyl-1,2-diaminobenzeneNicotinamide riboside (NR)Santinamide cation1-[5-(4-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-phenylureaIsopongaflavoneNicotinate mononucleotide (NaMN)4-Trimethylammoniobutanal1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine3-(4-Chlorophenyl)-7-hydroxy-4H-chromen-4-one2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol3-(1,3-Benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amineXanthurenic acidProtoporphyrin IX dimethyl esterPI(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-olideCyclocytidine2-Aminooctanoic acidPC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))Retrorsine N-oxidePS(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))Mono(2-ethylhexyl) phthalate4-Quinolinol, 6-bromo-2-(trifluoromethyl)-21-HydroxypregnenoloneRucaparibN-(3-Fluorophenyl)-5-nitro-2-furamide1-Docosahexaenoyl-2-stearoyl-sn-glycero-3-phosphocholineHomoveratric acidHydroxymethylglutaryl-CoA (HMG-CoA)ProlylalanineMetoprolol acidMontecristinAlprazolamIsorhamnetinLPS(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-oneN-Methylpropionamide1-Benzimidazolepropionic acidDesethyleneciprofloxacinMethylguanidine2-Docosahexaenoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine3-Hexadec-15-en-7-ynyl-4-hydroxy-5-methyloxolan-2-oneAcetophenazineClemizoleAsparaginyl-Valine4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)1H-imidazol-2-yl]benzamide5-O-Desmethylomeprazole sulfideOrnithineAsaraldehyde3-Methyladenine3,5-Dimethyl-1H-pyrazole-4-carboxylic acidMethylcodeineSerineArg-Pro5-Heptyltetrahydro-2-oxo-3-furancarboxylic_acid4,4'-Dinitro[1,1'-biphenyl]-2-carboxylic acidTetrabutylammonium cationProstaglandin A25-Amino-1-(2-pyridinyl)-1H-pyrazole-4-carbonitrile(Phenoxymethyl)penicilloic acidAmifampridineEremopetasinorolAsp-GluPODOFILOX6,8-Di-O-methylaverufinLevobunolol (hydrochloride)N-Lauroylglycine5'-O-methylthymidine(17.beta.)-4-Chloro-17-hydroxy-17-methylandrost-4-en-3-oneAdenosineNAE(20:3(8Z,11Z,14Z))PC(16:0/18:1(9Z))Methyl acetoacetateNitrendipineAllopurinolScopolamine .beta.-D-glucuronide7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-cyclopentyl-5-(4-phenoxyphenyl)-hypericinPro-IleGlycinoeclepin_B3-Cyano-7-hydroxycoumarinPC(20:4(8Z,11Z,14Z,17Z)/14:1(9Z))OccidentosideNeolinustatinBenazepril3',5'-Dimethoxy-4'-hydroxyacetophenonePE(P-18:0/20:2(11Z,14Z))Adenosine 3',5'-diphosphate (PAP)1-MethylhydantoindTDP-4-acetamido-4,6-dideoxy-D-galactoseLysoPE(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_B23'-O-Methylguanosine5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-oneL-AcetopineSphingosineResazurinOxymorphone 3-.beta.-D-glucuronideL-3-Aminoisobutyric acidgamma-GlutamylleucineCarbamic acid, [3-methyl-1-[[[1-[oxo[(2-pyridinylmethyl)amino]acetyl]butyl] amino]carbonyl]butyl]-, phenylmethyl esterThreonineOrmetoprim4-Imidazolidineheptanoic acid, 3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)-2-Amino-6-(methylsulfanyl)-3,5-pyridinedicarbonitrileLys-LeuMethenamine5-CarbethoxycytosineDeoxyrhapontinN-Acetyl-arginine2-(1-Piperazinyl)acetamide(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate5-Amino-1-pentanol3,8'-BiapigeninIndaconitineLysine(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-amine2,3-Dimethyl-4-nitropyridine 1-oxide4-Amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acidGilvocarcin VClotrimazole3-Chloro-4-hydrazinophenylmethylsulfonylmethyl sulfoneMan2aTrehalose2,6-DimethoxyquinoneSimulansamide2-O-MethylcytosinePE(20:2(11Z,14Z)/14:1(9Z))GuanineTridecanoylcarnitine (Car(13:0))(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate (SAICAR)N,N',N''-TriacetylchitotriosePC(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 acidPE(15:0/18:2(9Z,12Z))3-Phenylcoumarin1-[4-(4-Quinazolinylamino)phenyl]ethanoneMoxalactamCytidine 5'-monophosphate (CMP)Coenzyme A (CoA)Cysteine-glutathione disulfide1-ButylimidazoleN-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diolN-Acetyl-3,4-methylenedioxymethcathinone7-Methylguanine2-[(1E)-2-(4-Methoxyphenyl)ethenyl]-4(3H)-quinazolinonePE(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))Pirimiphos-methyl-N-desethylOleoyl ethylamide5-Fluoro-1-benzofuran-2-carboxylic acid5,6-Dihydrouridine(1.beta.,2.alpha.,9.Xi.,11.beta.,12.alpha.,15.beta.)-1,2,11,12,14,15-Hexahydroxypicras-4-en-16-one6-AcetylcodeineGlabrol.beta.-Glutamic acidSuccinyl-CoAVeratramineN-(3-Methoxypropyl)-2-(1-piperazinyl)acetamide1,3-Dimethyl-6-(propylamino)-2,4(1H,3H)-pyrimidinedioneDeschloronornidulinGalanginMedicagenic acidPC(18:3(9Z,12Z,15Z)/14:0)Phe-ValPipecolic acidMuramic_acid4,4'-[(4-Imino-2,5-cyclohexadien-1-ylidene)methylene]bis[benzenamine]1-MethylpiperazineAdenosine dialdehydeN-AcetyldihydrosphingosineHalcinonideStachyose2-EthylpyrazineFENTHIONLPE(15:0)Heptanedioic acid, 1-(2-cyclopentylidenehydrazide)Prostaglandin F2.alpha. dimethylamine5-Acetoacetamido-2-benzimidazoloneN-Methyl-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]amineN1-(7-Chloro-4-quinolinyl)-1,2-ethanediamineOrnaline4-[4-(Trifluoromethoxy)phenoxy]piperidineCinncassiol_AN-Methyl-L-asparagineCarnitineEuphorbiasteroidPro-Thr1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-oneFinasteridecarboxylic acidMangiferinPS(14:1(9Z)/20:2(11Z,14Z))5-Ethyl-5-(propan-2-yl)imidazolidine-2,4-dioneCabergoline N-oxide1,3,5-Triazinane-2,4-dioneVardenafilAlanylalanine (Ala-Ala)Lanceolatin BTriphenylphosphineOxadiazonIsobutyrylcarnitine (Car(4:0))N6,N6,N6-TrimethyllysineN-cis-Octadec-9-enoyl-L-homoserine lactone3beta-Hydroxy-5-cholestenoic acid (3-HCOA)2,4,6-TrimethylpyridinePC(38:3)Ethyl (triphenylphosphoranylidene)acetate2-Amino-5-nitrobenzophenone4,6-Bis(4-fluorophenyl)-2-methyl-5-(4-pyridyl)pyrazolo[3,4-b]pyridine4-Fluoro-1-benzothiophene-2-carboxylic acidN6,N6-DimethyllysineMonoiodothyronineAustocystin BGramineAustocystin CProstaglandin J2BiocytinPC(20:3(5Z,8Z,11Z)/14:1(9Z))1-MethyladenosineHarmaline_hydrochloride_dihydrate1H-Pyrrole-2,5-dione, 3-(1H-indol-3-yl)-4-[1-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1H-indol-3-yl]-TOBRAMYCINschisandrin B4-methylumbelliferyl acetatePC(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))SarcosineFosinoprilPA(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))molluginTaurineN-AcetylgalactosamineD617Gypenoside AN-MethylbenzylamineIraldeineMethyl(oxolan-2-ylmethyl)amineN-[3-(Trifluoromethyl)phenyl]thioureaPro-LeuO-PhosphotyrosineAdenosine 5'-diphosphoribose2-(2,6-Dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid3-Piperidone2-Chloro-N-[3-(trifluoromethyl)phenyl]acetamide5-(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 acidMethyl_3,4-dihydroxy-5-prenylbenzoate_3-glucosideCyclovariegatinLPC(15:0)DanieloneTicagrelor2-(Benzoylamino)-5-phenyl-3-thiophenecarboxylic acidPC(37:4)Sph(d18:0)TrigonellinePS(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)Fexofenadine (Drug)Ganoderic acid HLeukotriene E4Apocholic acidLeu-LysDL-Norleucine methyl esterlicochalcone CDiacereinDrazoxolonPC(18:1(11Z)/15:0)Salicin2-PyrimidinemethanamineIsoleucylvalineCarbamic acid, (4-aminocyclohexyl)-, 1,1-dimethylethyl esterForskolinPE(20:0/20:3(5Z,8Z,11Z))Licochalcone E7-Methylguanosine1-MethylguanosinePiericidin C11-Butyl-3-methyl-1H-imidazol-3-ium cationN-nornuciferine4-Methoxy-4'-(methylthio)chalconeLoperamide1-Stearoyl-2-arachidonyl-sn-glycero-3-phosphocholineEthyl 2-(allylamino)-4-methyl-1,3-thiazole-5-carboxylate2,4,12-Octadecatrienoic_acid_isobutylamideXerocomic_acidACARBOSECyphenothrinMeclizinePC(37:2)Uniconazole-PMulberrinNAE(18:0)4-(Dimethylamino)pyridineNeoechinulin BN-Desmethylzolmitriptan4-Chloro-8-fluoro-5H-pyrimid[5,4-b]indole4-Piperidinamine, 1-(9H-purin-6-yl)-Serinyl-ValineAtipamezoleCYCLOPENTANONEPhenylalanine2-(5-Chloro-1,3-benzothiazol-2-yl)ethanamineProlylhydroxyprolinePyrogallolButalbitalPentaethylene glycolPS(16:0/16:1(9Z))N,N-Dimethyl-5-indolinesulfonamide(E)-2-Cyano-1-(tert-pentyl)guanidineDodecanamide, 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 acidXanthoxylinSarafloxacinPC(37:3)MelleolideN-(9-Oxodecyl)acetamideMethionyl-Valine1b,3a,7a-Trihydroxy-5b-cholanoic_acid5-Methylisoxazol-3-amineSantacruzamate APS(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))CreatineProtohypericin2-Hydroxy-4,6-dimethylpyrimidineAlizarinMinoxidilN-(4-Nitrophenyl)-4-morpholinecarboxamideN-Benzoyl-(2R,3S)-3-phenylisoserineFenthion sulfoxideS-FuranopetasitinNAE(18:2)Palmitoleylcarnitine (Car(16:1))Glu-HisCytosine4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-amineRisperidoneN-(2,4-Dinitrophenyl)-L-methionine2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridineLaurocapramPro-PheN-AcetylsulfamethoxazolevesnarinoneN6-MethyladenosineN-Acetyl-L-ProlinamideN2,N2-DimethylguanosineN-[2-(Methylanilino)ethyl]-N'-phenylurea3alpha-Hydroxy-12-oxo-5beta-cholan-24-oic acid(Desmethyl)hydroxycerivastatinAsp-ArgN,N-Dimethylarginine (ADMA)N6-Carbamoyl-L-threonyladenosineOmarigliptinNAE(18:1)Dephospho-CoACyclo(glycylprolyl)PehanormN-(3-Bromophenyl)cyclohexanecarboxamideVanillic acid diethylamideStatineStachybotramideVal-ValPC(35:4)Leucine enkephalinLucidenic_acid_D1LPC(18:0/0:0)5-Amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrileCumyluron[4-Amino-2-(ethylamino)-1,3-thiazol-5-yl](4-chlorophenyl)methanoneSer-ProIsoleucine2,8,9-Trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecaneN-(2-Phosphate-1R-methylethyl)-5Z,8Z,11Z,14Z-eicosatetraenamide(4-Bromobutyl)(triphenyl)phosphonium cationEthyl 5-nitro-1H-indole-2-carboxylateTrp-Ala1,3-Oxazinan-2-imineFalimintEnalaprilat tert-butyl ester1-(3-Bromo-4-methylphenyl)piperidineRepaglinide7-Hydroxycoumarin-4-acetic acidDimethylglycineHeptaethylene glycol p-tert-octylphenyl etherGlutamine1,2-Dimethylimidazole5-Amino-6-ribitylamino uracilN-Methylbenzamide1-Methylinosine1-Methyl-4-piperidinecarboxylic acidDimethylethanolamineThiamine pyrophosphate (TPP)sn-Glycerol 3-phosphateNPPB1H-Imidazo[4,5-c]pyridin-4-aminemyricitrinL-Tyrosine_methyl_estertheasinensin A (D)5-Bromo-2-(1-piperazinyl)pyrimidineStearamide3-Chloro-4-fluoro-5-trifluoromethylanilineArg-Pro-ProN-[1,1'-Biphenyl]-4-yl-2,2,2-trifluoroacetamideGlycyl-glutamatePropionylcarnitine (Car(3:0))Gly-Val2,2,6,6-Tetramethyl-4-piperidinyl 2-methylacrylateN-(3-Pyridyl)indomethacinamideDeoxyadenosinePropaquizafop1,2-DiacetylhydrazinePC(35:3)5-[(3-Pyridinylmethyl)sulfanyl]-4H-1,2,4-triazol-3-aminePrazosin(2-Oxo-1-pyrrolidinyl)acetic acidPA(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))Erythraddison IIPurmorphamineN4-Acetylcytidine4,6-Dimethyl-3,7-diphenyl-2,8-dioxo-2H,8H-benzo(1,2-b: 5,4-b')dipyran3(2H)-Pyridazinone, 4-chloro-5-(4-morpholinyl)-GlycerophosphocholineAzetidine-2-carboxylic acidDZ2002Flavin mononucleotide (FMN)1-(2-Hydroxyethyl)-3-methyl-6,7-dihydro-1H-indazol-4(5H)-one3-Cyano-4,7-dimethylcoumarinNorharmane5,2'-O-DimethylcytidineN2-Benzyl-1,3,5-triazine-2,4-diamineArtoflavanoneChlorophyll_b5-(4-Methyl-1-piperazinyl)-2-nitroanilineThr-LeuSarsasapogenin_3-[4''-glucosyl-6''-arabinosylglucoside]3-Hydroxy-4'-methoxyflavone4-Amino-N-(2,4-difluorophenyl)benzenesulfonamideBepotastineGanodosteroneIsovaleramideQuinacridone3-Azetidinecarboxylic acid, 1-(4-fluorobenzoyl)-3-[[(6-methoxy-2-naphthalenyl)oxy]methyl]-3-Pyridylacetic acidN-Methylglutamic acidAcadesine (Drug)GlaucarubinPummelineN-LactoylphenylalanineL-Alanyl-L-leucineAlanine2-MethylguanosinePipecolamidegamma-GlutamylglutamineN-Acetylhistidine3-PyridinecarboxaldehydeArtonol_CN-AcetylputrescineN-(4-Cyanophenyl)[1,1'-biphenyl]-4-carboxamideArtonol_BTryptophanN-Butanoyl-DL-homoserine lactoneN-[3-(Dimethylamino)propyl]-2-naphthalenesulfonamideMeprobamateN-MethyltrimethylacetamideCordycepin1-(1Z-Octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholineBacopaside XCyclopentolate (hydrochloride)PC(35:1)PC(16:0/20:4)CholineOxododecenoylcarnitine (Car(12:2-O))Asparagine2,2-DiallylpiperazineLeucylphenylalanineMethanone, [1-(5-bromopentyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-4-Phenyl-2-naphtholRhusflavanoneArg-Phe3-[Hexadecyl(dimethyl)ammonio]-1-propanesulfonate2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphoserine1-(3,4-Diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolineDesloratadineAsn-ArgAnilineCelereoinAdenosine monophosphate (AMP)T Antigen5,6-Benzoflavone1-[(Dimethylamino)carbonyl]-3-piperidinecarboxylic acidGelsemineDulcinLPI(18:2)o-TyrosineGravacridonediolPhosphorylcholineVal-GlySwertiamarinS-AdenosylhomocysteineAUDA1-(4-Nitrophenyl)-3-phenyl-1H-pyrazol-5-ylamine2-Methoxy-3-methyl-9H-carbazole2,5-Dimethyl-3,4-diphenyl-2,4-cyclopentadien-1-one2,3-bis-(4-Hydroxyphenyl)propionitrile(-)-trans-4-[4-(4'-Fluorophenyl)-3-piperidinylmethoxy]-2-methoxyphenolTetradecylamineProtoporphyrin IXIsonicotinamideManbeta1-4GlcNAc1H-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-dioneCarbamic acid, N-10-undecyn-1-yl-, 3'-(aminocarbonyl)[1,1'-biphenyl]-3-yl ester5-Hexenyl_glucosinolateNifurtimoxPA(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))PI(18:1(11Z)/18:1(11Z))N-(5-Bromo-2-pyridinyl)-2,2-dimethylpropanamideOleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl esterSpinatoside2-(3-Aminophenyl)-4-quinolinecarboxylic acidLeucineLPI(18:1)2-Chloro-6-fluoroquinoline-3-carbonitrile6-Methoxy-1H-1,2,3-benzotriazole-5-carboxylic acidDihydrothyminePC(33:2)Piperazine-N,N'-bis(2-hydroxypropanesulfonic acid)L-Serine methyl esterPiperidineMG(16:1)1,3,5-Trihydroxy-10-methylacridonePro-ProArg-Ala5-(N,N-Hexamethylene)-amiloride2,2-Dimethyl-N-[3-(trifluoromethyl)phenyl]propanamideCimetidine(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-olIsocytosineArecaidineDethiobiotinLPI(18:0)4-(4-Hydroxyphenyl)-2-butanone_O-[2-galloyl-6-p-coumaroylglucoside]Pro-Cys3-Aminoquinoline3alpha-Hydroxy-6-oxo-5alpha-cholan-24-oic acid5-Oxo-L-prolyl-L-proline1-Hydroxypyrene2-Amino-6-ethyl-4(3H)-pyrimidinoneN,N-Dimethyl-L-valineEnzastaurinFebuxostat (Uloric)PC(18:2(9Z,12Z)/P-16:0)Thr-PheRiboflavinMeAIBPC(42:7)N-[4-(Dimethylamino)phenyl]-N'-(4-methoxyphenyl)ureaFolic acidAspartameMebendazoleN-Isobutyl-2-{[5-(2-thienyl)isoxazol-3-yl]methoxy}acetamideDeoxyinosineAbacavir (sulfate)4-Cyclopropyl-1H-imidazol-2-amineNAE(22:4)4-Chloro-5,6,7,8-tetrahydroquinazolin-2-amine1-Palmitoyl-2-lauroyl-sn-glycero-3-phosphorylcholineThalidomide6,12-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)-dioneLys-ValAminocyclopyrachlorDiuron-desmethyl1-Isothiocyanato-7-(methylthio)heptanePI(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))Maslinic_acid_3-O-b-D-glucoside(2S,4S)-MonatinN2-Methyl-L-arginine10-OxomorphinePalmitoyl_SerinolBuddlejasaponin IVbPheophorbide aAmlodipineSclerotioramin6-(Dimethylamino)purinePE(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 carbamateAtrazine desethyl-2-hydroxyGossypetin 3-methyletherRicinoleic acid methyl esterLauric diethanolamideGlycineBrodifacoumN-[(3s,5s,7s)-Adamantan-1-yl]-1-(4-fluorobenzyl)-1H-indazole-3-carboxamideFesoterodine (fumarate)4',5-DihydroxyflavoneGuanosine 5'-triphosphate (GTP)7,4'-DihydroxyflavoneLeucenolGlu-ArgCystathionineSclareol2-Isopropyl-3,5-dimethoxy-6-methylpyrazine2'-O-Methyladenosine(1,5-Dimethyl-1H-pyrazol-3-yl)methylamineAflatoxin G1.alpha.-PyrrolidinooctanophenoneMiglitol8-MethylcaffeineDMPOGlyciteinPE(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z))Butyrylcarnitine (Car(4:0))2-Dimethylamino-6-hydroxypurineDG(17:1/0:0/17:1)PentazocineHis-Val3-DeacetylsalanninTurkesteroneNarasinDihydrocapsaicinIbudilast(3-Methylbutyl)(6-methylheptan-2-yl)amineAminocarbPC(15:0/14:0)Telon Yellow 4RRobinetinAsp-LysGuanosineTolmetin_sodium7-Keto-8-aminopelargonic acid5-Acetylamino-6-amino-3-methyluracil (AAMU)PC(15:0/20:1(11Z))Monomenthyl_succinateMesotrionePC(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))N2-(3-Carboxy-2-hydroxy-1-oxopropyl)arginine2-[(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanolPC(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-glucopyranosidePyridoxamine 5'-phosphate1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine5-Isopropyl-5-methylhydantoin.alpha.-PyrrolidinononanophenonePalmitoyl sphingomyelin6,7-Diallyloxy-4-methylcoumarinPC(10:0/10:0)1-MethylguanineCytochalasin JUridinePutative Phenylalanine conjugated chenodeoxycholic acid3-(3,4-Dimethoxyphenyl)-6-ethoxy-4-methylcoumarin3-[4-(4-Hydroxy-2-quinazolinyl)benzyl]-2,4-imidazolidinedionePS(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 acid1H-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-phosphocholine1-oleoyl-2-myristoyl-sn-glycero-3-phosphocholineReduced nicotinamide adenine dinucleotide phosphate (NADPH)TriterpenoidMakisterone A2-HydroxyadenineProlineAsticolorin_BValyl-ProlineVinorelbine (ditartrate)BeclomethasoneMan3 a1H-Benzimidazole, 2-[[4-(5-ethyl-4-pyrimidinyl)-1-piperazinyl]methyl]-6-(trifluoromethyl)-1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-2-propanol1-Palmitoyl-2-thiopalmitoyl phosphatidylcholineThiaminePicaridinGlucose 1,6-bisphosphateChoerospondinPC(18:1(9E)/18:1(9E))5,7-dihydroxy-3-phenyl-4H-chromen-4-onePC(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-onePhe-Lys2-PiperazinecarboxamideMethanone, [1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-5-Nitro-2-propoxyanilineHis-IlePS(15:0/18:1(9Z))CPA(16:0/0:0)2-(4-Pyridinyl)ethanolCyclic adenosine diphosphate-ribose (cADPR)(5E,9E)-FarnesylacetoneN1,N10-Diferuloylspermidine1-(3-carboxypropyl)-3,7-dimethylxanthinePC(19:2)N-(2-Amino-3-hydroxybenzoyl)glycine8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one3-Oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindole-4-carboxylic acidFomepizolePhe-Pro2,2-DiethoxyacetamideEtrimfos5-HydroxymethylcytidineDaltogenGlyzarinGlycylprolineN6-AcetyllysineL-IsoleucinamideDL-Threonine methyl esterCerebroside_BSpermidineN-Nitrosopyrrolidine2-(2-Methyl-1H-imidazol-1-yl)-1-propanolLPC(17:2)[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate3'-O-MethyladenosineTaurocholic acidN-DesmethyltapentadolMethoxyfenozideN-(4-Methylphenyl)-2-naphthalenamineProlyl-Methionine5-O-DemethylnobiletinDG(18:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)AmentoflavoneMethyl_4,6-di-O-galloyl-beta-D-glucopyranosideImidafenacinGlu-Gly-GluN,N'-DiacetylchitobioseFagomine2-(4-Nitrophenyl)butyric acidRepaglinide acyl-.beta.-D-glucuronidePiperolactam_C2-AminopimelateArg-Gly3-[5-(2-Methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acidArg-GluNicotinamide adenine dinucleotide (NAD)Formyl-5-hydroxykynurenamine4-Chloro-6-(1H-imidazol-1-yl)pyrimidine5-(1-Naphthylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrioneOxaprozinArg-Gln7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarinLPS(18:1)Cer(d18:1/16:0)N-(1-Naphthyl)-2-phenoxyacetamideDoripenem (monohydrate)DEHPAcetophenone[1,1'-Biphenyl]-3,3',4,4'-tetracarboxylic acidOcthilinone2-[2-(2-Aminoethoxy)phenoxy]ethanamine[DAla2] .alpha.-Neo-Endorphin (1-2), amideCreatinineHis-GluSimvastatin 2M+NH4N-[(3R)-Quinuclidin-3-yl]furo[2,3-c]pyridine-5-carboxamide1,3-DimethylpyrazoleAspartatePC(22:1(13Z)/15:0)AbrinePyridoxineEthyl 2-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate(S)-Spirobrassinin2,7-NaphthyridinePA(20:2(11Z,14Z)/14:1(9Z))5-Aminopentanoic acidValineStachydrinePC(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)-Zidovudine3-(6-Oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)propanoic acid15-Deoxy-PGJ2FAPy-adeninePro-Lys(1R,5S)-9-Methyl-9-azabicyclo[3.3.1]nonan-3-amine9-Oxo-10(E),12(E)-octadecadienoic acidBilirubin1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamideTris(2,4-di-tert-butylphenyl)phosphate3,8-Dihydroxy-1-methoxy-4-(1,3,4-trihydroxybutan-2-yl)xanthen-9-onePE(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))6-LactoyltetrahydropterinArgininic_acidBismurrayaquinone_ABetaineLuminolN,N-DiethylcathinoneNAE(16:0)1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-rac-glycerol)Kaempferol 3-O-β-D-glucuronideDaminozideAsn-Lys6-AcetylmorphineCedrin(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)acetic acidCariporidePC(O-40:8)5-Pyrimidinecarboxamide, 2-[(2,4-dichlorophenyl)amino]-N-[(tetrahydro-2H-pyran-4-yl)methyl]-4-(trifluoromethyl)-Pro-SerProp-2-yn-1-ylglycineCytidineBacopasaponin C4-Piperidinecarboxamide, 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-Gomisin OArmillaric_acidgamma-Glutamylalanine3,6-DihydroxyflavoneSuccinamideImipramine (hydrochloride)2-Amino-4-methoxyphenol5-Nitro-2-(1-piperidinyl)benzoic acid1-{[4-(Dimethylamino)benzyl]amino}-2-propanolN-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amineHydroxyprolyl-ValinePalmitoyleicosapentaenoyl phosphatidylcholineH-Val-Ala-OH1,3,5-Tris(4-hydroxyphenyl)benzene1-Methylhistidine6-(1-Naphthyl)-5-nitro-2-piperidinone2-Acetoxy-3-geranylgeranyl-1,4-dihydroxybenzeneTrp-Ser3-Hydroxybutyrylcarnitine (Car(4:0-O))PC(17:1)LPC(17:0/0:0)2-Hydroxyestrone4-Methylpiperidine-1-carboximidamideGlycerophosphoethanolamineChondrillasterol_3-[glucosyl-(1->4)-glucoside]PipotiazineN-Allyl-N'-(3-chlorophenyl)thiourea7-Ketolithocholic acid6-Chloro-2-(pyridin-2-yl)-1H-1,3-benzodiazole4-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-onePA(18:2(9Z,12Z)/18:0)N-(1-Phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)thioureaalpha-ZearalanolN2-(3-Hydroxysuccinoyl)arginineTazobactamNAE(16:1)4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol3-Hydroxychavicol_1-glucosideTetraphyllin_B2-(6-Methyl-2-pyridinyl)-N-(4-pyridinyl)-4-quinazolinaminePentylenetetrazoleOxybutynin2-[(1,2-Dimethyl-4-nitro-1H-imidazol-5-yl)amino]ethanolN-Pentadecanoyl-L-homoserine lactonePC(18:1(6Z)/18:1(6Z))Cyclo(isoleucylprolyl)Ile-AspBavachininBistrisPC(20:4(5Z,8Z,11Z,14Z)/14:0)4-Guanidinobutyric acidGly-ArgPC(44:11)Adenosine 3'-monophosphateNicotinamide mononucleotide (NMN)1,2,3,6-Tetrahydropyridine-4-carboxylic acidArctigenin2-Bromo-6-chlorobenzoic acidEtofyllineMethionine2,2'-Bipyridine-4,4'-dicarboxylic acid4-[(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-trioneDeacetylnomilinGlabroneL-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 carbamatePI(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)-dioneEstazolam2-Oxo-6-phenyl-4-(trifluoromethyl)-1,2- dihydropyridine-3-carbonitrile[1,2,4]Triazolo[3,4-b][1,3]benzothiazole-3(2H)-thioneCarbadox7-FormyldehydrothalicsimidineCarbinoxamine4-HydroxyprolineAvocadyne AcetateL-.beta.-HomoglutaminePaynantheineIsovalerylcarnitine (Car(5:0))2-(a-Hydroxyethyl)thiamine_diphosphateCohibin_DAcetic acid N',N'-dimethylhydrazideCohibin_AGossypetin_8-glucuronide_3-glucoside3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dioneEthanol, 2-[[3-(2,3-dichlorophenoxy)propyl]amino]-N-(2-Aminoethyl)-5-isoquinolinesulfonamidegamma-Glutamylglutamic acid5-Chloro-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamidePhosphateTri-Boc-hydrazinoacetic acid9-Hydroxy-4-methoxypsoralen_9-glucosideN-Acetylglucosamine 6-PhosphateH-Val-Tyr-OH2-(4-Amino-1-piperidinyl)acetamidePhloridzin1-Chloro-2-methylanthra-9,10-quinone(3beta,5alpha,6alpha,7alpha,22E,24R)-5,6-Epoxyergosta-8,14,22-triene-3,7-diol1-(3-Hydroxybenzyl)-3-[4-(4-pyridyl)thiazol-2-yl]urea14,15-Epoxyeicosa-5(Z)-enoic acid6.alpha.-Hydroxybudesonide2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamideTetradecenoylcarnitine (Car(14:1))Hydroxyprolyl-ProlineGuanosine 5'-monophosphate (GMP)TricetanidinPhe-Leu1-O-Hexadecyl-2-O-(2E-butenoyl)-sn-glyceryl-3-phosphocholineFlurandrenolide5-(4-Hydroxybenzylidene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrioneN-AcetylmannosamineGalanthamine N-Oxide3-(Trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine4-[3-(Trifluoromethyl)benzyl]piperidinePC(36:6)PipericineFarnesylcysteineBenzoyl-Phe-Ala-ArgAcidissiminin_epoxideD-4'-Phosphopantothenate2-Chlorounguinol1-(4-Aminobutyl)ureaLysoPE(18:1(11Z)/0:0)NilutamideMaltotetraoseAprobarbitalN-AcetylsulfamerazineHarmine1-(Cyclohexylmethyl)prolinePentadecylamine1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine(2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acidLPE(22:4)2-Furyl methyl ketoneTyrosine2-[4-(4-Chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxamideN-(3-Hydroxy-2-methylbenzoyl)-L-valyl-N-[(1S,2E)-4-ethoxy-1-(2-methylpropyl)-4-oxo-2-butenyl]-L-serinamideHomoarginineAcetylcarnitine (Car(2:0))4-Bromo-1-methyl-1H-pyrazole-5-carbohydrazide2-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrileLauramine oxideBENZYL CINNAMATEDye X-12948-139DLys-AlaSoyacerebroside IINAE(20:3(5Z,8Z,11Z))Phe-ArgHypoxanthine(Rac)-LaniceminePermethrin4,6-Dichloro-2-cyclopropyl-5-methylpyrimidineMonuronLysoPC(0:0/18:0)Uridine 5'-monophosphate (UMP)LPE(18:1(9Z)/0:0)beta-Guanidinopropionic acid7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine7H-[1,2,4]Triazolo[4,3-b][1,2,4]triazole-3,7-diamineNAE(20:0)Phenazopyridine (hydrochloride)Methocarbamol(1-Amino-3-methyl-1,3-dihydrobenzoimidazol-2-ylidene)cyanoacetic acid ethyl esterN-Ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amineFlumequineGlycylalanylprolylmethionylphenylalanylvalinamideN-Octadecyl-N'-propylsulfamidegamma-Glutamyllysine3',4',6-Trihydroxy-3,5,7-trimethoxyflavoneTropineOxaziclomefone2-Oxo-2H-chromen-7-yl 6-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranosideAdenineGln-Lys1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerolDimethyltin oxideNicotinuric acidKifunensine3-Bromo-2-tert-butylimidazo[1,2-a]pyrimidine4-(1-Piperazinyl)-1H-indoleAlloimperatorin(+)-BlebbistatinDimethocaine1-Aminocyclopentanecarboxylic acidInosine(3beta,5alpha,9alpha,14alpha,22E,24R)-3,5,9,14-Tetrahydroxyergosta-7,22-dien-6-one4-Chloro-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine6-Methylchromone-2-carboxylic acidMethyl_3,4,6-tri-O-galloyl-beta-D-glucopyranosidePC(42:11)9-Hydroxy-4-methoxypsoralenNicergolinePoly-g-D-glutamate3-Hydroxy-4-aminopyridineLeu-IleAdenosine 5'-diphosphate (ADP)LPC(18:2/0:0)Histidinol3-AMINO-2-PIPERIDONEPirimicarbMelibioseMethanone, (3-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-Lys-GluBetazoleLysyl-GlycineDieporeticenin3-Methylhistidine(R)-2-Hydroxysterculic_acidMetharbitalMyristoylcarnitine9-Ethyladenine2-Amino-4-(4-bromophenyl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile2-AminopyridinePI(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)-trione2-(Dipentylamino)-2-(hydroxymethyl)-1,3-propanediolIsoquinoline, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-2-(1,3-Diphenyl-1H-pyrazol-4-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-onePE(16:0/18:4(6Z,9Z,12Z,15Z))Pyrazoxyfen.beta.-AlanylleucineCDP-EthanolamineD-Fructose_1-phosphate2-Chloro-4-methylamino-6-diethylamino-s-triazineTheaflavinPE(18:4(6Z,9Z,12Z,15Z)/18:0)N-AcetylhistamineL-Valyl-L-phenylalanine8-GeranyloxypsoralenN-(4-Chlorophenyl)-N'-cyclopentylthiourea2-Hexadecanoylthio-1-ethylphosphorylcholineN-n-ButylpropionamidePA(18:1(9Z)/16:1(9Z))N-(2-Hydroxyethyl)-N'-(2-methoxyphenyl)ureaPC(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))MepanipyrimHycanthoneHalofantrine6-(Thiophen-2-yl)imidazo[2,1-b][1,3]thiazoleOxprenolol (hydrochloride)DodemorphSalidroside6-Fluoro-4-hydroxycoumarin5-Iodopyrimidin-2-olPropargylglycinePiperazine4-Phenyl-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione1H-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 acid10-Hydroxy-8-nor-2-fenchanone_glucoside1-Myristoyl-sn-glycero-3-phosphocholine (LPC(14:0/0:0))Ifenprodil (tartrate)Isomucronulatol3-(2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)-3-hydroxypropyl hexopyranosideBiochanin A4-Amino-2-(1,3-benzoxazol-2-yl)phenolSetariolalpha-Santalyl_phenylacetateneoeriocitrinPE(34:2)Polyoxyethylene_dioleateEDTAPro-ValS-AdenosylmethionineIsopropalinRidogrelS-Acetyldihydrolipoamide-EAcetylcholine2-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)Valerylcarnitine4-(2-Trifluoromethylphenyl)piperidineDibutyl phthalateSph(t18:0)Desisopropyldisopyramide10-Hydroxy-7,9-dimethyl-1,3,4,4a,7,7a-hexahydrobenzo[e]naphthalene-2,8,11-trionePantetheineIndole-3-acetamidePA(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))DL-threo-1-Phenyl-2-(decanoylamino)-3-morpholino-1-propanolN-(5-Chloro-2-hydroxyphenyl)-2-(phenylthio)acetamideSIROLIMUSPI(20:4(5Z,8Z,11Z,14Z)/0:0)Gravacridonediolacetate5-(2-Aminoethyl)-1H-imidazol-2-aminePyrimethaminePhloroacetophenone_6'-[xylosyl-(1->6)-glucoside]ErucamideMaltoseTheanineEnterostatin(human,mouse,rat)3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amineDixyrazineHistamineN-Nervonoyl-D-erythro-sphingosylphosphorylcholinePC(34:2)Furcelleran6-Hydroxymusizin_8-O-b-D-glucopyranosideLPE(20:3)5'-Deoxyadenosine2-(2-Hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-oneN-{3-[(3-Pyridinylcarbonyl)amino]propyl}nicotinamideGlycerophospho-N-palmitoylethanolamineDoxycycline (anhydrous)JervineMethionine sulfoxide2-[(3-Nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole15-Ketoprostaglandin F2.alpha.Allantoic acidProlyl-Threonine3-{2-[2-(2-Cyanoethoxy)ethoxy]ethoxy}propanenitrilePhysangulide2-[1,1'-Biphenyl]-4-yl-4-quinolinecarboxylic acid1-Palmitoyl-3-oleoyl-sn-glycero-2-phosphoethanolamine4-Aminobutyric acid (GABA)7-Chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one1,3-Dimethyluracil4-HydroxybenzylamineIsopentenyladenosine4-MethoxyphlorizinEcgonine-methyl-ester (EME)1-O-Hexadecyl-2-O-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glyceryl-3-phosphorylcholinePiscidic_AcidCer(d18:1/4:0)S-Lactoylglutathione3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dionePepstatinRanitidine (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-oneDaidzein6-Bromo-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acidSulfatide(d18:1/17:0)AsiaticosidefalseOmics-guided global rewiring of yeast metabolism enables high-level production of β-lactoglobulinThis 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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