ࡱ>  79,-./0123456bjbj7do`do`|`7t77979797979797$,9;]7]7r766677677666;8АM%6#77076d<i%d<66Jd<6@6]7]7.7d< :Cluster nameCluster sizep-valuesFDRKey compoundAltered metabolitesIncreasedDecreasedIncreased ratioAltered RatioDipeptides781.8E-578.1E-56N-acetylaspartate (NAA)7158130.70.9UnSaturated FA205.6E-151.2E-13erucate (22:1n9)181530.80.9Carnitine151.3E-111.8E-10octanoylcarnitine13670.40.9Glutamates52.8E-103.1E-09N-acetyl-aspartyl-glutamate (NAAG)5230.41Hydroxycholesterols30.0000000018.8E-097-beta-hydroxycholesterol30301Carboxylic Acids31.7E-090.000000013phosphoenolpyruvate (PEP)30301Oligopeptides110.000000010.000000063aspartylleucine9900.80.8Saturated FA110.0000000120.000000063stearate (18:0)10820.70.9Purine Nucleosides90.000000120.00000053adenosine8170.10.9Amino Acids80.000000130.00000053citrulline8350.41Unsaturated_Lysophosphatidylcholines80.000000130.000000531-linoleoylglycerophosphocholine8170.11Saturated_Glycerides30.000000730.00000271-stearoylglycerol (1-monostearin)30301Xanthines30.00000080.0000027xanthine30301Hexosephosphates70.00000120.0000039mannose-6-phosphate77011Neutral Glycosphingolipids30.00000320.0000093palmitoyl sphingomyelin3210.71Adenine Nucleotides30.00000570.000015nicotinamide adenine dinucleotide (NAD+)3120.31Peptides50.00000590.000015N-acetylmethionine4400.80.8Cytosine Nucleotides30.0000160.000039cytidine 5'-monophosphate (5'-CMP)3210.71Oligosaccharides50.0000450.0001maltose55011Dicarboxylic Acids50.0000460.0001malate5230.41Amino Acids, Sulfur40.0000480.0001methionine30300.8Saturated_Lysophosphatidylcholines50.0000710.000141-palmitoylglycerophosphocholine5140.21Amino Acids, Aromatic50.000150.00029tyrosine4130.20.8Sugar Alcohols50.000180.00033arabitol30300.6Phenols50.000280.000493-(4-hydroxyphenyl)lactate4130.20.8Glutarates40.000340.000492-hydroxyglutarate4130.21Pyridines40.000340.00049nicotinamide4220.51Amino Acids, Basic40.000340.00049glutamine4130.21Saturated_Phosphatidylethanolamines40.000340.000492-palmitoylglycerophosphoethanolamine*40401Bile Pigments40.000350.00049bilirubin (Z,Z)44011Glyceric Acids40.000350.000492-phosphoglycerate40401Amino Acids, Cyclic40.000380.00052histidine4130.21Hexoses40.00040.00053fructose4310.81Pyrimidines30.000420.000555,6-dihydrouracil2110.30.7Pregnanes30.00090.0011cortisone20200.7Pyrrolidinones30.00250.00265-oxoproline30301Saturated_Lecithins30.00250.00262-eicosatrienoylglycerophosphocholine*3120.31Saturated_Lysophospholipids30.00250.00261-stearoylglycerophosphoethanolamine30301Tocopherols30.00250.0026alpha-tocopherol33011Amino Acids, Branched-Chain30.00250.0026isoleucine30301Inositol30.00250.0026myo-inositol30301Hippurates30.00250.0026hippurate30301Ethanolamines30.00260.0026ethanolamine30301Phosphatidylinositols30.00260.00261-stearoylglycerophosphoinositol30301 Compound.NameInChiKeysPubchem.IDSMILESpvaluefoldchangeCIDCluster NumberxlogpClusterLabelTreeLabelsFDR2-hydroxyglutarateHWXBTNAVRSUOJR-UHFFFAOYSA-N43C(CC(=O)O)C(C(=O)O)O03.34310-1.116Glutaratesa03-methyl-2-oxovalerateJVQYSWDUAOAHFM-UHFFFAOYSA-N47CCC(C)C(=O)C(=O)O0.00050.4147750.689Carboxylic Acidsb0.0782-phosphoglycerateGXIURPTVHJPJLF-UHFFFAOYSA-N59C(C(C(=O)O)OP(=O)(O)O)O00.375968-2.952Glyceric Acidsc04-methyl-2-oxopentanoateBKAJNAXTPSGJCU-UHFFFAOYSA-N70CC(C)CC(=O)C(=O)O0.00120.4970750.904Carboxylic Acidsb0.163-ureidopropionateJSJWCHRYRHKBBW-UHFFFAOYSA-N111C(CNC(=O)N)C(=O)O0.071.511159-1.62815-methyltetrahydrofolate (5MeTHF)ZNOVTXRBGFNYRX-UHFFFAOYSA-N146CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3 =CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O0.00140.4814637-2.254Tetrahydrofolates0.18acetylcholineOIPILFWXSMYKGL-UHFFFAOYSA-N187CC(=O)OCC[N+](C)(C)C0.0742.318762-0.097Biogenic Amines1allantoinPOJWUDADGALRAB-UHFFFAOYSA-N204C1(C(=O)NC(=O)N1)NC(=O)N0.0570.6120495-1.169Hydantoins1beta-alanineUCMIRNVEIXFBKS-UHFFFAOYSA-N239C(CN)C(=O)O0.0012323959-1.026Amino Acids0.16betaineKWIUHFFTVRNATP-UHFFFAOYSA-N247C[N+](C)(C)CC(=O)[O-]0.00280.524762-1.227Trimethyl Ammonium Compounds0.32citrateKRKNYBCHXYNGOX-UHFFFAOYSA-N311C(C(=O)O)C(CC(=O)O)(C(=O)O)O01331191-2.247Citratesd0hippurateQIAFMBKCNZACKA-UHFFFAOYSA-N464C1=CC=C(C=C1)C(=O)NCC(=O)O00.0946420.154Hippurates02-aminoadipateOYIFNHCXNCRBQI-UHFFFAOYSA-N469C(CC(C(=O)O)N)CC(=O)O0.00083.546986-2.991Dicarboxylic Acids0.124-guanidinobutanoateTUHVEAJXIMEOSA-UHFFFAOYSA-N500C(CC(=O)O)CN=C(N)N0.00580.7150063-0.946Guanidinese0.59malateBJEPYKJPYRNKOW-UHFFFAOYSA-N525C(C(C(=O)O)O)C(=O)O00.2552510-1.474Dicarboxylic Acidsa0creatineCVSVTCORWBXHQV-UHFFFAOYSA-N586CN(CC(=O)O)C(=N)N0.023258666-2.404Guanidinesf1creatinineDDRJAANPRJIHGJ-UHFFFAOYSA-N588CN1CC(=O)N=C1N00.458866-0.126Imidazolesf0cystineLEVWYRKDKASIDU-UHFFFAOYSA-N595C(C(C(=O)O)N)SSCC(C(=O)O)N0.0832.259589-3.312Amino Acids, Sulfur1glutamateWHUUTDBJXJRKMK-VKHMYHEASA-N611C(CC(=O)O)[C@@H](C(=O)O)N0.00141.461113-3.349Glutamates0.18lactateJVTAAEKCZFNVCJ-UHFFFAOYSA-N612CC(C(=O)O)O0.0631.361238-0.591Lactatesg1sedoheptulose-7-phosphateJDTUMPKOJBQPKX-GBNDHIKLSA-N616C([C@H]([C@H]([C@H]([C@@H] (C(=O)CO)O)O)O)O)OP(=O)(O)O0.00043.56169-5.74Sugar Phosphatesh0.0645,6-dihydrouracilOIVLITBTBDPEFK-UHFFFAOYSA-N649C1CNC(=O)NC1=O03.964995-1.16Pyrimidines0ethanolamineHZAXFHJVJLSVMW-UHFFFAOYSA-N700C(CO)N00.3170026-1.275Ethanolamines03-phosphoglycerateOSJPPGNTCRNQQC-UHFFFAOYSA-N724C(C(C(=O)O)O)OP(=O)(O)O00.3872468-2.952Glyceric Acidsc0deoxycarnitineJHPNVNIEXXLNTR-UHFFFAOYSA-N725C[N+](C)(C)CCCC(=O)[O-]0.0561.472563-0.711Carnitinee1glycerateRBNPOMFGQQGHHO-UWTATZPHSA-N752C([C@H](C(=O)O)O)O0.00210.7875238-1.723Glyceric Acidsg0.26glycerolPEDCQBHIVMGVHV-UHFFFAOYSA-N753C(C(CO)O)O0.0711.475314-1.88Sugar Alcohols1guanosine 5'- monophosphate (5'-GMP)RQFCJASXJCIDSX-UHFFFAOYSA-N761C1=NC2=C(N1C3C(C(C(O3)COP (=O)(O)O)O)O)NC(=NC2=O)N0576169-2.616Guanine Nucleotidesi0guanidinoacetateBPMFZUMJYQTVII-UHFFFAOYSA-N763C(C(=O)O)N=C(N)N00.1676366-3.974f0histidineHNDVDQJCIGZPNO-YFKPBYRVSA-N773C1=C(NC=N1)C[C@@H](C(=O)O)N00.487737-3.429Amino Acids, Cyclicj0homocysteineFFFHZYDWPBMWHY-UHFFFAOYSA-N778C(CS)C(C(=O)O)N0.0340.7277889-2.217Amino Acids, Sulfur1hypoxanthineFDGQSTZJBFJUBT-UHFFFAOYSA-N790C1=NC2=C(N1)C(=O)N=CN200.71790490.556Hypoxanthinesk0isoleucineAGPKZVBTJJNPAG-WHFBIAKZSA-N791CC[C@H](C)[C@@H](C(=O)O)N00.5879150-1.6Amino Acids, Branched-Chainl0citrullineRHGKLRLOHDJJDR-BYPYZUCNSA-N833C(C[C@@H](C(=O)O)N)CNC(=O)N00.5383311-3.909Amino Acids0myo-inositolCDAISMWEOUEBRE-UHFFFAOYSA-N892C1(C(C(C(C(C1O)O)O)O)O)O00.3189231-1.458Inositolm0nicotinamideDFPAKSUCGFBDDF-UHFFFAOYSA-N936C1=CC(=CN=C1)C(=O)N00.7193661-1.236Pyridines01-palmitoylglycerophosphoinositol* NIOYUNMRJMEDGI-UHFFFAOYSA-N984CCCCCCCCCCCCCCCC=O00.22984907.984Aldehydesn0palmitate (16:0)IPCSVZSSVZVIGE-UHFFFAOYSA-M985CCCCCCCCCCCCCCCC(=O)[O-]0.021.398537.089Saturated FAo1phosphoenolpyruvate (PEP)DTBNBXWJWCWCIK-UHFFFAOYSA-M1005C=C(C(=O)O)OP(=O)(O)[O-]00.27100567-1.296Carboxylic Acidsp0putrescineKIDHWZJUCRJVML-UHFFFAOYSA-N1045C(CCN)CN07.1104539-0.626Biogenic Polyamines0phosphateNBIIXXVUZAFLBC-UHFFFAOYSA-K1061[O-]P(=O)([O-])[O-]00.75106198-2.247q0citramalateXFTRTWQBIOMVPK-UHFFFAOYSA-N1081CC(CC(=O)O)(C(=O)O)O00.42108191-1.364Dicarboxylic Acidsd0spermidineATHGHQPFGPMSJY-UHFFFAOYSA-N1102C(CCNCCCN)CN0.0121.5110239-0.654Putrescine0.97succinateKDYFGRWQOYBRFD-UHFFFAOYSA-N1110C(CC(=O)O)C(=O)O018111097-0.71Dicarboxylic Acids0taurineXOAAWQZATWQOTB-UHFFFAOYSA-N1123C(CS(=O)(=O)O)N0.0760.95112339-1.678Alkanesulfonic Acids1C-glycosyltryptophan*QIVBCDIJIAJPQS-UHFFFAOYSA-N1148C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N0.0970.88114836-2.023Salicylates1uracilISAKRJDGNUQOIC-UHFFFAOYSA-N1174C1=CNC(=O)NC1=O0.00130.75117449-0.875Pyrimidinesk0.17ureaXSQUKJJJFZCRTK-UHFFFAOYSA-N1176C(=O)(N)N0.0380.37117639-1.686Organic Chemicals1xanthineLRFVTYWOQMYALW-UHFFFAOYSA-N1188C1=NC2=C(N1)C(=O)NC(=O)N200.7118849-0.654Xanthinesk02'-deoxyadenosine 3'-monophosphateUEUPTUCWIHOIMK-UHFFFAOYSA-N1467C1C(C(OC1N2C=NC3=C2N=CN=C3N) CO)OP(=O)(O)O0.00322.4146717-3.424Adenine Nucleotides0.365-oxoETEMEASLHGILYBXFO-XTDASVJISA-N1831CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O) CCCC(=O)O00.06183116.351oxo-ETE0alanylphenylalanineOMNVYXHOSHNURL-WPRPVWTQSA-N2080C[C@@H](C(=O)N[C@@H] (CC1=CC=CC=C1)C(=O)O)N0.0242.720802-1.877Dipeptides1tyrosylarginineJXNRXNCCROJZFB-UHFFFAOYSA-N2932C1=CC(=CC=C1CC(C(=O)NC (CCCN=C(N)N)C(=O)O)N)O0.00372.629324-3.774Dipeptides0.4caprate (10:0)GHVNFZFCNZKVNT-UHFFFAOYSA-M2969CCCCCCCCCC(=O)[O-]0.0250.85296933.675Saturated FAo1sphinganineOTKJDMGTUTTYMP-UHFFFAOYSA-N3126CCCCCCCCCCCCCCCC(C(CO)N)O0.0151.93126816.268Neutral Glycosphingolipidsr1guanosine 3'-monophosphate (3'-GMP)ZDPUTNZENXVHJC-UHFFFAOYSA-N3522C1=NC2=C(N1C3C(C(C(O3)CO)OP (=O)(O)O)O)NC(=NC2=O)N00.15352269-3.045Guanine Nucleotidesi0hemeKABFMIBPWCXCRK-UHFFFAOYSA-L4973CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N]2)C=C) C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]0.00072.64973252.06Bile Pigmentss0.1N-acetyl-aspartyl-glutamate (NAAG)WHUUTDBJXJRKMK-VKHMYHEASA-N5255C(CC(=O)O)[C@@H](C(=O)O)N00.09525513-3.349Glutamates0stearate (18:0)GWOWVOYJLHSRJJ-UHFFFAOYSA-L5281CCCCCCCCCCCCCCCCCC(=O)O01.6528138.708Saturated FAo0thymidine 3'-monophosphateXXYIANZGUOSQHY-UHFFFAOYSA-N5463CC1=CN(C(=O)NC1=O)C2CC(C(O2) CO)OP(=O)(O)O0.0122.3546355-2.993Thymine Nucleotides0.97trigonelline (N'-methylnicotinate)WWNNZCOKKKDOPX-UHFFFAOYSA-N5570C[N+]1=CC=CC(=C1)C(=O)[O-]0.030.535570610.135Alkaloids1trans-4-hydroxyprolinePMMYEEVYMWASQN-DMTCNVIQSA-N5810C1[C@H](CN[C@@H]1C(=O)O)O0.0070.53581058-0.786Amino Acids, Cyclict0.69alanineQNAYBMKLOCPYGJ-REOHCLBHSA-N5950C[C@@H](C(=O)O)N00.59595060-2.824Amino Acidsu0serineMTCFGRXMJLQNBG-REOHCLBHSA-N5951C([C@@H](C(=O)O)N)O00.48595160-3.956Amino Acidsu0aspartateCKLJMWTZIZZHCS-REOHCLBHSA-N5960C([C@@H](C(=O)O)N)C(=O)O00.4596092-3.707Amino Acids, Acidicv0glutamineZDXPYRJPNDTMRX-VKHMYHEASA-N5961C(CC(=O)N)[C@@H](C(=O)O)N01.6596183-4.077Amino Acids, Basic0lysineKDXKERNSBIXSRK-YFKPBYRVSA-N5962C(CCN)C[C@@H](C(=O)O)N0.00010.67596286-2.949Amino Acids, Basic0.019fructoseLKDRXBCSQODPBY-VRPWFDPXSA-N5984C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O08.4598421-1.74Hexoses0uridine monophosphate (5' or 3')DJJCXFVJDGTHFX-XVFCMESISA-N6030C1=CN(C(=O)NC1=O)[C@H]2[C@@H] ([C@@H]([C@H](O2)COP(=O)(O)O)O)O0.0331.3603055-3.775Uracil Nucleotides1tyrosineOUYCCCASQSFEME-QMMMGPOBSA-N6057C1=CC(=CC=C1C[C@@H](C(=O)O)N)O00.5860574-2.711Amino Acids, Aromatic0andro steroid monosulfate 2*AEMFNILZOJDQLW-QAGGRKNESA-N6128C[C@]12CCC(=O)C=C1CC[C@@H]3 [C@@H]2CC[C@]4([C@H]3CCC4=O)C0.00010.34612883.028Androstenes0.019cytidineUHDGCWIWMRVCDJ-XVFCMESISA-N6175C1=CN(C(=O)N=C1N)[C@H]2[C@@H] ([C@@H]([C@H](O2)CO)O)O0.0750.83617524-2.193Pyrimidinesw1ornithineAHLPHDHHMVZTML-BYPYZUCNSA-N6262C(C[C@@H](C(=O)O)N)CN00.4626283-3.307Amino Acids, Basic0asparagineDCXYFEDJOCDNAF-REOHCLBHSA-N6267C([C@@H](C(=O)O)N)C(=O)N00.48626792-4.435Amino Acids, Basicv0pantothenateGHOKWGTUZJEAQD-ZETCQYMHSA-N6613CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O00.2661351-1.343beta-Alaninex0dihydrocholesterolQYIXCDOBOSTCEI-QCYZZNICSA-N6665C[C@H](CCCC(C)C)[C@H]1CC[C@@H] 2[C@@]1(CC[C@H]3[C@H]2CC[C@@H] 4[C@@]3(CC[C@@H](C4)O)C)C0.0010.7566652211.783Cholesterol0.14pyridoxateHXACOUQIXZGNBF-UHFFFAOYSA-N6723CC1=NC=C(C(=C1O)C(=O)O)CO00.51672361-0.835Pyridines0xylitolHEBKCHPVOIAQTA-NGQZWQHPSA-N6912C([C@H](C([C@H](CO)O)O)O)O0.00010.55691214-3.224Sugar Alcohols0.0195-oxoprolineODHCTXKNWHHXJC-VKHMYHEASA-N7405C1CC(=O)N[C@@H]1C(=O)O00.68740558-0.827Pyrrolidinonest0behenate (22:0)UKMSUNONTOPOIO-UHFFFAOYSA-N8215CCCCCCCCCCCCCCCCCCCCCC(=O)O0.00011.98215310.984Saturated FAo0.019erucate (22:1n9)DPUOLQHDNGRHBS-KTKRTIGZSA-M8216CCCCCCCC/C=C\CCCCCCCCCCCC(=O)[O-]04.4821619.987UnSaturated FA03-(4-hydroxyphenyl)lactateJVGVDSSUAVXRDY-UHFFFAOYSA-N9378C1=CC(=CC=C1CC(C(=O)O)O)O03.9937836-0.478Phenols0margarate (17:0)KEMQGTRYUADPNZ-UHFFFAOYSA-N10465CCCCCCCCCCCCCCCCC(=O)O0.00011.71046538.139Saturated FAo0.01916-hydroxypalmitateUGAGPNKCDRTDHP-UHFFFAOYSA-M10466C(CCCCCCCC(=O)[O-])CCCCCCCO00.51046635.324Saturated FAo0arachidate (20:0)VKOBVWXKNCXXDE-UHFFFAOYSA-M10467CCCCCCCCCCCCCCCCCCCC(=O)[O-]02.51046739.365Saturated FAo0N-acetylglycineOKJIRPAQVSHGFK-UHFFFAOYSA-N10972CC(=O)NCC(=O)O0.000321097254-0.908Dipeptidesy0.05myristate (14:0)TUNFSRHWOTWDNC-UHFFFAOYSA-N11005CCCCCCCCCCCCCC(=O)O0.0141.51100536.432Saturated FAo12-hydroxyisobutyrateBWLBGMIXKSTLSX-UHFFFAOYSA-N11671CC(C)(C(=O)O)O00.211167193-0.481Hydroxybutyrates02-pyrrolidinoneHNJBEVLQSNELDL-UHFFFAOYSA-N12025C1CC(=O)NC100.21202564-0.312Pyrrolidinones0nonadecanoate (19:0)ISYWECDDZWTKFF-UHFFFAOYSA-M12591CCCCCCCCCCCCCCCCCCC(=O)[O-]031259138.796Saturated FAo0dehydroisoandrosterone sulfate (DHEA-S)CZWCKYRVOZZJNM-USOAJAOKSA-N12594C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O) CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C0.0110.411259481.738Dehydro- epiandrosterone0.95methylphosphateCAAULPUQFIIOTL-UHFFFAOYSA-N13130COP(=O)(O)O0.00120.71313098-1.728Organophosphatesq0.16cytidine 5'-diphosphocholineRZZPDXZPRHQOCG-OJAKKHQRSA-N13804C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H] 1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O0.0253.81380424-4.899Cytosine Nucleotidesw1pentadecanoate (15:0)WQEPLUUGTLDZJY-UHFFFAOYSA-N13849CCCCCCCCCCCCCCC(=O)O0.0881.31384937.001Saturated FAo11-palmitoylglycerol (1-monopalmitin)QHZLMUACJMDIAE-UHFFFAOYSA-N14900CCCCCCCCCCCCCCCC(=O)OCC(CO)O0.0090.7614900406.51Saturated_Glycerides0.82alpha-tocopherolGVJHHUAWPYXKBD-IEOSBIPESA-N14985CC1=C(C(=C2CC[C@@](OC2=C1C) (C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O012149853010.695Tocopherolsz0gamma-tocopherolQUEDXNHFTDJVIY-UHFFFAOYSA-N14986CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C) CCCC(C)CCCC(C)C)O05.5149863010.514Tocopherolsz0pseudouridinePTJWIQPHWPFNBW-GBNDHIKLSA-N15047C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H] ([C@@H]([C@H](O2)CO)O)O00.261504755-2.477Uridine04-acetamidobutanoateUZTFMUBKZQVKLK-UHFFFAOYSA-M18189CC(=O)NCCCC(=O)[O-]00.31818964-0.873Pyrrolidinones013-HODE + 9-HODEDTXVKPOKPFWSFF-UHFFFAOYSA-N21643C1=CC(=NN=C1N)Cl00.2321643961.131PyridazinesA01-stearoylglycerol (1-monostearin)VBICKXHEKHSIBG-UHFFFAOYSA-N24699CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O00.4124699407.648Saturated_Glycerides03-hydroxydecanoateFYSSBMZUBSBFJL-UHFFFAOYSA-N26612CCCCCCCC(CC(=O)O)O0.00020.6326612412.704OH-FA_10_0_1B0.035adenosineOIRDTQYFTABQOQ-KQYNXXCUSA-N60961C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H] ([C@@H]([C@H](O3)CO)O)O00.246096117-2.367Purine Nucleosides03-aminoisobutyrateQCHPKSFMDHPSNR-UHFFFAOYSA-N64956CC(CN)C(=O)O0.00263.76495659-0.733Amino Acids0.31xanthosineUBORTCNDUKBEOP-UUOKFMHZSA-N64959C1=NC2=C(N1[C@H]3[C@@H]([C@@H] ([C@H](O3)CO)O)O)NC(=O)NC2=O00.34649596-1.843Purine Nucleosides0glucuronateAEMOLEFTQBMNLQ-AQKNRBDQSA-N65041[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O) C(=O)O)O)O00.16504110-1.54Glucuronatesa02'-deoxyinosineVGONTNSXDCQUGY-RRKCRQDMSA-N65058C1[C@@H]([C@H](O[C@H]1N2C=NC3=C 2NC=NC3=O)CO)O0.0272.3650586-0.032Purine Nucleosides1N-acetylaspartate 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carnitineWURBQCVBQNMUQT-RMKNXTFCSA-N22833596C/C=C(\C)/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C0.030.772283359623-0.004Carnitine12-palmitoleoylglycerophosphocholine*LFUDDCMNKWEORN-ZXEGGCGDSA-N24779461CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O) ([O-])OCC[N+](C)(C)C)O02.42477946154.946Unsaturated_ Lysophosphatidyl-cholinesP01-heptadecanoylglycerophosphocholineSRRQPVVYXBTRQK-XMMPIXPASA-N24779463CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-]) OCC[N+](C)(C)C)O00.324779463156.031Saturated_ Lysophosphatidyl-cholinesH02-oleoylglycerophosphoethanolamine*JZNWSCPGTDBMEW-UHFFFAOYSA-N25200464C(COP(=O)([O-])OCC(CO)O)[NH3+]00.262520046426-2.832Saturated_ Phosphatidyl-ethanolamines02-eicosapentaenoylglycerophosphoethanolamine*JZNWSCPGTDBMEW-YFKPBYRVSA-N49791955C(COP(=O)([O-])OC[C@H](CO)O)[NH3+]00.384979195526-2.832Saturated_ Phosphatidyl-ethanolamines0stearoylcarnitineFNPHNLNTJNMAEE-HSZRJFAPSA-N52922056CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C00.4452922056297.787CarnitineJ01-eicosadienoylglycerophosphocholine*YYQVCMMXPIJVHY-ZOIJLGJPSA-N52924053CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O0.00530.85292405356.895Unsaturated_ Lysophosphatidyl cholinesP0.541-linoleoylglycerophosphoethanolamine*DBHKHNGBVGWQJE-USWSLJGRSA-N52925130CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O00.1952925130365.319Phenols01-heptadecanoylglycerophosphoethanolamine*RVNBVQKDPQVSOY-OAQYLSRUSA-N52925149CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O00.152925149285.593Saturated_ Lysophospholipids0N-acetyl-1-methylhistidine*GVRCKHXHWSYDEF-QMMMGPOBSA-N53859791CC(=O)N[C@@H](CC1=CN(C=N1)C)C(=O)O00.25385979145-0.369Dipeptides0ascorbate (Vitamin C)CIWBSHSKHKDKBQ-JLAZNSOCSA-N54670067C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O0.00813.15467006767-0.178Ascorbic Acidp0.76hydroxyisovaleroyl carnitineDHRNMNHPSWBJEN-UHFFFAOYSA-N57357187CC(C)CC(=O)OC(CC(=O)[O-])(C[N+](C)(C)C)O00.375735718727-0.249Carnitine0biliverdinRCNSAJSGRJSBKK-LJMVIHTPSA-N66588766CC1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C) C=C)C)CCC(=O)O)/NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O0466588766252.708Bile Pigmentss0glutarylcarnitine (C5)NXJAXUYOQLTISD-UHFFFAOYSA-N71464488C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC(=O)O00.327146448880-1.273Glutarates01-stearoylglycerophosphoinositolMXAFDFDAIFZFET-QIEOIKHQSA-N71581135CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H] ([C@H](C([C@H]([C@H]1O)O)O)O)O)O00.2871581135535.121Phosphatidylinositols01-oleoylglycerophosphoinositol*UGDOFRYHDCDVHD-GFMLYYSJSA-N86289645CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1 [C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O00.3286289645534.605Phosphatidylinositols01-arachidonoylglycerophosphoinositol*LXUGKKVCSTYZFK-VUSDMFPISA-N86290034CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H] (COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O0.00350.7886290034534.762Phosphatidylinositols0.38isoleucylglutamateKTGFOCFYOZQVRJ-UHFFFAOYSA-M131750771CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)[O-])N0.0253.413175077148-2.908Dipeptides1tyrosylglutamatePDSLRCZINIDLMU-UHFFFAOYSA-M131750789C1=CC(=CC=C1CC(C(=O)NC(CCC(=O)O)C(=O)[O-])N)O0.00513.41317507894-4.019Peptides0.532-linoleoylglycerophosphocholine*XFUBHUALKATHPX-XVTLYKPTSA-O131770412CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O) (O)OCC[N+](C)(C)C0.00040.6913177041256.326Unsaturated_ Lysophosphatidyl-cholinesP0.064 Supplementary Table 2: ChemRich results z{  E F - . t u  < =   5 6 { | 0 1 p q 89vwQR DE&'cd9:%&ghhW2hCJmH sH hW2hCJhW2hCJhW2h5CJ\T #'4HR\lz{FftFfod$Ifgd      $ 6 9 ; = A E F Q S [ c Ff~ Ffy d$Ifgd # % ' ) + - . < FfFfFfd$Ifgd< ? 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ff"ff feffffkfn t06((((44 lB aPpdytm$$If*!v h#v #v#v"#v#v #ve#vf#v#v k#v n:V F  t065 55"55 5e5f55 k5 n9 B aPpdytkds\$$IfF  o $ )-M15&:f ff"ff feffffkfn t06((((44 lB aPpdytm$$If*!v h#v #v#v"#v#v #ve#vf#v#v k#v n:V F  t065 55"55 5e5f55 k5 n9 B aPpdytkdx`$$IfF  o $ )-M15&:f ff"ff feffffkfn t06((((44 lB aPpdytm$$If*!v h#v #v#v"#v#v #ve#vf#v#v k#v n:V F  t065 55"55 5e5f55 k5 n9 B aPpdytkd}d$$IfF  o $ )-M15&:f ff"ff feffffkfn t06((((44 lB aPpdytm$$If*!v h#v #v#v"#v#v #ve#vf#v#v k#v n:V F  t065 55"55 5e5f55 k5 n9 B aPpdytkdh$$IfF  o $ )-M15&:f ff"ff feffffkfn t06((((44 lB aPpdytm$$If*!v h#v #v#v"#v#v #ve#vf#v#v k#v n:V F  t065 55"55 5e5f55 k5 n9 B aPpdytkdl$$IfF  o $ )-M15&:f ff"ff feffffkfn t06((((44 lB aPpdytm$$If*!v h#v #v#v"#v#v #ve#vf#v#v k#v n:V F  t065 55"55 5e5f55 k5 n9 B aPpdytkdp$$IfF  o $ )-M15&:f ff"ff feffffkfn t06((((44 lB aPpdytm$$If*!v h#v #v#v"#v#v #ve#vf#v#v k#v n:V F  t065 55"55 5e5f55 k5 n9 B aPpdytkdt$$IfF  o $ )-M15&:f ff"ff feffffkfn t06((((44 lB aPpdytm$$If*!v h#v 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