#METABOLOMICS WORKBENCH jjk32180_20210923_013412 DATATRACK_ID:2856 STUDY_ID:ST001922 ANALYSIS_ID:AN003124 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Sublytic membrane attack complex drives glycolysis and mitochondrial dysfunction PR:PROJECT_TITLE with inflammatory consequences in human monocyte-derived macrophages PR:PROJECT_SUMMARY The terminal stage in the complement activation pathways, the membrane attack PR:PROJECT_SUMMARY complex (MAC), is upregulated in diabetic and rheumatoid arthritis patients, PR:PROJECT_SUMMARY contributing pathologically by increasing inflammation. Previous research has PR:PROJECT_SUMMARY highlighted that a sublytic dose of MAC can initiate NLRP3 inflammasome PR:PROJECT_SUMMARY activation via calcium influx and loss of mitochondrial membrane potential. PR:PROJECT_SUMMARY Here, we show that sublytic concentrations of MAC mediate a previously PR:PROJECT_SUMMARY undescribed perturbation in cellular energy metabolism in human monocyte-derived PR:PROJECT_SUMMARY macrophages, by phenotypic skewing towards glycolysis and upregulation of PR:PROJECT_SUMMARY glycolysis-promoting genes. Sublytic MAC concentrations drive mitochondrial PR:PROJECT_SUMMARY dysfunction, characterised by a fragmented mitochondrial morphology, loss of PR:PROJECT_SUMMARY maximal respiratory response, depleted mitochondrial membrane potential as well PR:PROJECT_SUMMARY as increased mitochondrial reactive oxygen species production. The consequences PR:PROJECT_SUMMARY of these alterations in glycolytic metabolism and mitochondrial dysfunction lead PR:PROJECT_SUMMARY to NLRP3 inflammasome activation, driving gasdermin D formation and IL-18 PR:PROJECT_SUMMARY release. This novel link between sublytic MAC and immunometabolism, with direct PR:PROJECT_SUMMARY consequences for downstream inflammatory processes, is important for development PR:PROJECT_SUMMARY of novel therapeutics for areas where MAC may mediate disease. PR:INSTITUTE MST-MedDesign, Discovery Analytical, GSK, Upper Providence, US PR:LAST_NAME Kozole PR:FIRST_NAME Joseph PR:ADDRESS 1250 Collegeville Ave PR:EMAIL joseph.x.kozole@gsk.com PR:PHONE 8144410679 PR:DOI http://dx.doi.org/10.21228/M8X70P #STUDY ST:STUDY_TITLE Sublytic membrane attack complex drives glycolysis and mitochondrial dysfunction ST:STUDY_TITLE with inflammatory consequences in human monocyte-derived macrophages ST:STUDY_SUMMARY The terminal stage in the complement activation pathways, the membrane attack ST:STUDY_SUMMARY complex (MAC), is upregulated in diabetic and rheumatoid arthritis patients, ST:STUDY_SUMMARY contributing pathologically by increasing inflammation. Previous research has ST:STUDY_SUMMARY highlighted that a sublytic dose of MAC can initiate NLRP3 inflammasome ST:STUDY_SUMMARY activation via calcium influx and loss of mitochondrial membrane potential. ST:STUDY_SUMMARY Here, we show that sublytic concentrations of MAC mediate a previously ST:STUDY_SUMMARY undescribed perturbation in cellular energy metabolism in human monocyte-derived ST:STUDY_SUMMARY macrophages, by phenotypic skewing towards glycolysis and upregulation of ST:STUDY_SUMMARY glycolysis-promoting genes. Sublytic MAC concentrations drive mitochondrial ST:STUDY_SUMMARY dysfunction, characterised by a fragmented mitochondrial morphology, loss of ST:STUDY_SUMMARY maximal respiratory response, depleted mitochondrial membrane potential as well ST:STUDY_SUMMARY as increased mitochondrial reactive oxygen species production. The consequences ST:STUDY_SUMMARY of these alterations in glycolytic metabolism and mitochondrial dysfunction lead ST:STUDY_SUMMARY to NLRP3 inflammasome activation, driving gasdermin D formation and IL-18 ST:STUDY_SUMMARY release. This novel link between sublytic MAC and immunometabolism, with direct ST:STUDY_SUMMARY consequences for downstream inflammatory processes, is important for development ST:STUDY_SUMMARY of novel therapeutics for areas where MAC may mediate disease. ST:INSTITUTE GSK ST:DEPARTMENT Discovery Analytical ST:LABORATORY MST-MedDesign ST:LAST_NAME Kozole ST:FIRST_NAME Joseph ST:ADDRESS 1250 Collegeville Ave, Upper Providence, PA, US ST:EMAIL joseph.x.kozole@gsk.com ST:PHONE 8144410679 ST:SUBMIT_DATE 2021-09-23 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - MAC1 Treatment:Sublytic MAC treated | Donor:1 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_MAC_25Nov2020_1; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_MAC_25Nov2020_1; RAW_FILE_NAME=ELN14904_MAC_RPPOS_MAC_24Nov2020_1 SUBJECT_SAMPLE_FACTORS - MAC2 Treatment:Sublytic MAC treated | Donor:2 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_MAC_25Nov2020_2; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_MAC_25Nov2020_2; RAW_FILE_NAME=ELN14904_MAC_RPPOS_MAC_24Nov2020_2 SUBJECT_SAMPLE_FACTORS - MAC3 Treatment:Sublytic MAC treated | Donor:3 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_MAC_25Nov2020_3; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_MAC_25Nov2020_3; RAW_FILE_NAME=ELN14904_MAC_RPPOS_MAC_24Nov2020_3 SUBJECT_SAMPLE_FACTORS - MAC4 Treatment:Sublytic MAC treated | Donor:4 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_MAC_25Nov2020_4; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_MAC_25Nov2020_4; RAW_FILE_NAME=ELN14904_MAC_RPPOS_MAC_24Nov2020_4 SUBJECT_SAMPLE_FACTORS - MAC5 Treatment:Sublytic MAC treated | Donor:5 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_MAC_25Nov2020_5; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_MAC_25Nov2020_5; RAW_FILE_NAME=ELN14904_MAC_RPPOS_MAC_24Nov2020_5 SUBJECT_SAMPLE_FACTORS - MAC6 Treatment:Sublytic MAC treated | Donor:6 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_MAC_25Nov2020_6; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_MAC_25Nov2020_6; RAW_FILE_NAME=ELN14904_MAC_RPPOS_MAC_24Nov2020_6 SUBJECT_SAMPLE_FACTORS - UT1 Treatment:Untreated | Donor:1 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_UT_25Nov2020_1; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_UT_25Nov2020_1; RAW_FILE_NAME=ELN14904_MAC_RPPOS_UT_24Nov2020_1 SUBJECT_SAMPLE_FACTORS - UT2 Treatment:Untreated | Donor:2 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_UT_25Nov2020_2; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_UT_25Nov2020_2; RAW_FILE_NAME=ELN14904_MAC_RPPOS_UT_24Nov2020_2 SUBJECT_SAMPLE_FACTORS - UT3 Treatment:Untreated | Donor:3 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_UT_25Nov2020_3; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_UT_25Nov2020_3; RAW_FILE_NAME=ELN14904_MAC_RPPOS_UT_24Nov2020_3 SUBJECT_SAMPLE_FACTORS - UT4 Treatment:Untreated | Donor:4 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_UT_25Nov2020_4; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_UT_25Nov2020_4; RAW_FILE_NAME=ELN14904_MAC_RPPOS_UT_24Nov2020_4 SUBJECT_SAMPLE_FACTORS - UT5 Treatment:Untreated | Donor:5 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_UT_25Nov2020_5; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_UT_25Nov2020_5; RAW_FILE_NAME=ELN14904_MAC_RPPOS_UT_24Nov2020_5 SUBJECT_SAMPLE_FACTORS - UT6 Treatment:Untreated | Donor:6 Cell Type=human monocyte-derived macrophages (hMDM); RAW_FILE_NAME=ELN14904_MAC_HILIC_NEG_UT_25Nov2020_6; RAW_FILE_NAME=ELN14904_MAC_HILIC_POS_UT_25Nov2020_6; RAW_FILE_NAME=ELN14904_MAC_RPPOS_UT_24Nov2020_6 #COLLECTION CO:COLLECTION_SUMMARY PBMCs were isolated from healthy human blood cones (supplied by GlaxoSmithKlein) CO:COLLECTION_SUMMARY by gradient centrifugation. The PBMC layer was collected and monocytes isolated CO:COLLECTION_SUMMARY using CD14+ beads (Miltenyi Biotech) according to supplier’s protocol. For CO:COLLECTION_SUMMARY proteomics and metabolomics analysis, frozen human primary monocytes were used CO:COLLECTION_SUMMARY (supplied by Lonza). Purified monocytes were plated at relevant cell CO:COLLECTION_SUMMARY concentration for experiment and treated with growth factor GM-CSF (5 ng/ml) and CO:COLLECTION_SUMMARY cultured in RMPI-1640 (Life Technologies) with 5% FCS and 2mM L-glutamine for 6 CO:COLLECTION_SUMMARY days, at 37 °C, 5% CO2 to allow differentiation. All human biological samples CO:COLLECTION_SUMMARY were sourced ethically, and their research use was in accord with the terms of CO:COLLECTION_SUMMARY the informed consents under an IRB/EC approved protocol. On day 6, cells were CO:COLLECTION_SUMMARY washed once with treatment media RPMI-1640 with 2mM L-Glutamine and sensitised CO:COLLECTION_SUMMARY to complement attack by adding 7 µg/ml of anti-CD55, anti-CD59 and anti-HLA CO:COLLECTION_SUMMARY antibodies for 50 min at 37 °C, 5% CO2. Antibody-sensitised cells were exposed CO:COLLECTION_SUMMARY to normal human serum (NHS), or non-sensitised cells with NHS alone at 37 °C, CO:COLLECTION_SUMMARY 5% CO2 for the indicated amount of time. Subtlytic doses of MAC were CO:COLLECTION_SUMMARY characterised as <20% cell death (Campbell, Daw et al. 1979, Reid, Cooke et CO:COLLECTION_SUMMARY al. 2012). Alternatively, MAC attack was induced using human purified proteins CO:COLLECTION_SUMMARY C5b6-9 for the extracellular H2O2 assay. Cells were incubated with anti-CD59 for CO:COLLECTION_SUMMARY 50 min at 37 °C, 5% CO2. Antibody-sensitised cells were exposed to purified CO:COLLECTION_SUMMARY protein C5b6 for 10 min at room temperature, followed by addition of purified C7 CO:COLLECTION_SUMMARY for 15 min at 37 °C, 5% CO2. C8 and C9 were then added sequentially and left at CO:COLLECTION_SUMMARY 37 °C, 5% CO2 for the indicated amount of time. C7, C8 and C9 were added in a CO:COLLECTION_SUMMARY molar excess to the C5b6 concentration. CO:SAMPLE_TYPE human monocyte-derived macrophages (hMDM) #TREATMENT TR:TREATMENT_SUMMARY On day 6, cells were washed once with treatment media RPMI-1640 with 2mM TR:TREATMENT_SUMMARY L-Glutamine and sensitised to complement attack by adding 7 µg/ml of anti-CD55, TR:TREATMENT_SUMMARY anti-CD59 and anti-HLA antibodies for 50 min at 37 °C, 5% CO2. TR:TREATMENT_SUMMARY Antibody-sensitised cells were exposed to normal human serum (NHS), anti-C7 TR:TREATMENT_SUMMARY antibody with NHS (previously incubated for 30 min, on ice) as a negative TR:TREATMENT_SUMMARY control for MAC formation, or non-sensitised cells with NHS alone at 37 °C, 5% TR:TREATMENT_SUMMARY CO2 for the indicated amount of time. Subtlytic doses of MAC were characterised TR:TREATMENT_SUMMARY as <20% cell death (Campbell, Daw et al. 1979, Reid, Cooke et al. 2012). TR:TREATMENT_SUMMARY Alternatively, MAC attack was induced using human purified proteins C5b6-9 for TR:TREATMENT_SUMMARY the extracellular H2O2 assay. Cells were incubated with anti-CD59 for 50 min at TR:TREATMENT_SUMMARY 37 °C, 5% CO2. Antibody-sensitised cells were exposed to purified protein C5b6 TR:TREATMENT_SUMMARY for 10 min at room temperature, followed by addition of purified C7 for 15 min TR:TREATMENT_SUMMARY at 37 °C, 5% CO2. C8 and C9 were then added sequentially and left at 37 °C, 5% TR:TREATMENT_SUMMARY CO2 for the indicated amount of time. C7, C8 and C9 were added in a molar excess TR:TREATMENT_SUMMARY to the C5b6 concentration. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY hMDMs at 1 million cells/well in 24-well plates were sensitized to complement as SP:SAMPLEPREP_SUMMARY usual and treated with a sublytic dose of NHS or left untreated for 4 hours. SP:SAMPLEPREP_SUMMARY Following treatment, supernatants were removed and the hMDMs rinsed with fresh SP:SAMPLEPREP_SUMMARY assay media (RPMI-1640 with 2mM L-Glutamine). For metabolite exaction, 75% 9:1 SP:SAMPLEPREP_SUMMARY MeOH:CHCl3 was added directly to wells containing frozen cells (-80 °C). Cells SP:SAMPLEPREP_SUMMARY from four technical replicates for each donor and sample type (NHS treated and SP:SAMPLEPREP_SUMMARY untreated) were scraped from their respective wells, combined into Covaris SP:SAMPLEPREP_SUMMARY adaptive focused acoustic tubes (for a total of 4 million cells per sample), and SP:SAMPLEPREP_SUMMARY disrupted using a 2 minute lysis method on a Covaris S220 Focused Ulrasonicator SP:SAMPLEPREP_SUMMARY (Peak Power - 200, Duty Factor - 10, Cycle/Burst - 200). Lysed samples were SP:SAMPLEPREP_SUMMARY centrifuged at 5000 x g for 15 minutes at room temperature. Supernatant was SP:SAMPLEPREP_SUMMARY split into two equal fractions and set on a Speedvac concentrator to dryness. SP:SAMPLEPREP_SUMMARY Samples were reconstituted in either 3:1 MeCN:H2O or H2O+0.1% formic acid for SP:SAMPLEPREP_SUMMARY analysis by LC-MS/MS with hydrophilic interaction (HILIC) or reverse phase SP:SAMPLEPREP_SUMMARY chromatography respectively. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY For reverse phase LC-MS/MS analysis, samples were analysed in positive ion mode CH:CHROMATOGRAPHY_SUMMARY only using a Waters Acquity BEH C18 analytical column (100 mm x 2.1 mm, 1.7 µm) CH:CHROMATOGRAPHY_SUMMARY held at 40oC with 4 minute linear gradient (A - H2O + 0.1% formic acid; B - MeOH CH:CHROMATOGRAPHY_SUMMARY + 0.1% formic acid) from 0.5 to 70% MeOH followed by a 5 minute hold at a flow CH:CHROMATOGRAPHY_SUMMARY rate of 0.350 mL/min. CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME Waters Acquity BEH C18 (150 x 2mm,1.7um) CH:COLUMN_TEMPERATURE 40 CH:FLOW_GRADIENT 4 minute linear gradient from 0.5 to 70% MeOH followed by a 5 minute hold CH:FLOW_RATE 0.350 mL/min CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% methanol; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Mass spectrometric analysis was performed using data dependent acquisition. Full MS:MS_COMMENTS scan spectra were acquired at a scan range of 61 to 915 m/z at a resolution of MS:MS_COMMENTS 70,000 with an automatic gain control (AGC) of 1e6 ions and maximum injection MS:MS_COMMENTS time of 200 ms. Top 7 data dependent acquisition was employed with priority MS:MS_COMMENTS placed on a custom inclusion list built for known metabolite features. The MS:MS_COMMENTS custom inclusion list was derived from the analysis of neat standards part of MS:MS_COMMENTS the Mass Spectrometry Metabolite Library (IROA Technologies). Precursor ions MS:MS_COMMENTS were isolated with a quadrupole mass window of 2.0 m/z and collision induced MS:MS_COMMENTS dissociation fragmentation performed with stepped collision energy of 20, 30, MS:MS_COMMENTS and 45 V. MS/MS spectra were acquired at a resolution of 17,500 with an AGC MS:MS_COMMENTS target of 3e3 ions and a maximum injection time of 200 ms. Raw data was aligned, MS:MS_COMMENTS integrated, and grouped using Thermo Compound Discoverer v3.1.0.305. Deuterated MS:MS_COMMENTS L-Tryptophan, L-Phenylalanine, and Caffeine internal standards added to sample MS:MS_COMMENTS reconstitution solvents were used for data normalization. Peak annotation was MS:MS_COMMENTS based on the same database used to build the custom inclusion list for known MS:MS_COMMENTS metabolite features, and included retention time, m/z, and MS/MS data for > MS:MS_COMMENTS 500 primary metabolites. Peaks not annotated using the custom database were MS:MS_COMMENTS searched against m/z Cloud as an alternative approach to peak annotation. MS:MS_COMMENTS Statistical and pathway enrichment analysis, as well as data representation was MS:MS_COMMENTS performed using MetaboAnalyst 5.0 (Xia and Wishart 2010, Pang, Chong et al. MS:MS_COMMENTS 2021). MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples MAC1 MAC2 MAC3 MAC4 MAC5 MAC6 UT1 UT2 UT3 UT4 UT5 UT6 Factors Treatment:Sublytic MAC treated | Donor:1 Treatment:Sublytic MAC treated | Donor:2 Treatment:Sublytic MAC treated | Donor:3 Treatment:Sublytic MAC treated | Donor:4 Treatment:Sublytic MAC treated | Donor:5 Treatment:Sublytic MAC treated | Donor:6 Treatment:Untreated | Donor:1 Treatment:Untreated | Donor:2 Treatment:Untreated | Donor:3 Treatment:Untreated | Donor:4 Treatment:Untreated | Donor:5 Treatment:Untreated | Donor:6 11_12-EpETrE 5494565.4610 9527086.4670 7799373.8470 11456560.1200 14791375.7200 17450107.4000 3109617.9970 1059982.8310 823741.5187 3654693.3260 9451671.7550 9709867.6250 16-Hydroxy hexadecanoic acid 9068799.7040 8314189.8840 7896122.4210 17453297.0600 11779722.5800 15549170.3900 9533035.2660 11980264.4600 10483631.1700 11952775.7400 12008956.4300 20803723.7900 1-Methylhistidine 1880833.6460 3861307.8190 3048693.2180 1117320.5300 2446456.1350 1522004.1680 2752615.9870 5407923.9980 1165648.8300 2993111.1120 1240838.7810 4304928.1160 2-Aminobenzoic acid 869018.1267 553754.2245 252944.6437 779499.8795 1004607.6860 1216485.6370 3435884.6950 2389296.1330 7079943.3990 1283685.1110 4108816.1100 5032416.5130 2-Aminonaphthalene 8480154.4240 40849257.2500 22383007.4900 33276176.8700 55553209.3500 40771166.2600 1619621.5910 24268366.2600 10239508.4800 20082311.5600 12343245.7800 32875174.2800 2-Keto-3-deoxy-D-gluconic acid 942007.5313 2518921.1640 5861601.0760 1213915.2590 944150.9912 925045.8833 819205.4392 742423.8074 607200.1204 591325.3376 985917.7282 1168259.1820 2-Methylhippuric acid 13190086.5700 17521339.5200 9677026.7900 3980104.2050 6007200.1230 6915095.6880 6553349.2080 3521688.6380 1849421.4550 2676886.1570 2110790.1320 3458747.3100 3-(2-hydroxyphenyl)prop-2-enoic acid 464975660.5000 401684522.1000 444888995.2000 597486636.0000 673482242.2000 965889921.4000 869753281.9000 851770265.6000 1143564381.0000 853554952.2000 899181563.8000 1291419578.0000 3-(2-Hydroxyphenyl)propanoic acid 726626809.6000 850737389.7000 794805558.2000 613490131.1000 744443862.7000 830367232.0000 623495606.8000 1230710331.0000 591464935.6000 885850255.0000 517709513.3000 934729507.5000 3_4-Dihydroxyhydrocinnamic acid 27362693.2200 82869359.4800 60886873.0700 9450922.6380 13907329.7000 10852146.0200 11192862.9800 14260596.4700 4978512.0500 8267060.6670 6480096.8380 13479493.0200 3-(4-Methoxyphenyl)-2-propenal 4614401.8070 4870541.9020 4154063.9400 4282297.9500 4705191.8280 5302742.6390 3060220.2710 5709407.7820 4704188.8580 4000416.4800 4244415.1600 5740231.2620 3_5_5-Trimethyl-2-cyclohexen-1-one 9539200.9550 8157603.8430 7872394.3900 9664563.0510 11390647.8100 12544735.5000 9712759.1280 7422221.1050 9978634.1990 5804267.9210 7965315.9400 11798146.5100 3-Aminoisobutanoic acid 2272131.4760 2813967.1050 815965.3731 3284623.6140 2110541.0900 3050086.2070 2603238.6360 3450780.9870 1963593.5480 2299945.3020 5864206.0180 3294282.2080 3-Hydroxyanthranilic acid 737057.2025 162452.4834 585070.8114 420757.3014 641997.7596 747373.2185 3009055.7580 1127580.0640 5278764.4760 1079280.9350 1649996.1800 1049383.9260 3-Hydroxyglutaric acid 80196531.1100 104127929.6000 22994454.3200 113853197.6000 31196711.6200 44350049.8800 69307864.2000 47331959.1600 105426136.4000 113118101.6000 23094969.2900 46883910.1300 3-Hydroxymethylglutaric acid 174117402.0000 128970474.8000 135565957.1000 214648207.1000 202468519.9000 252491089.3000 268128897.3000 300370162.6000 303145295.3000 243294436.7000 281663711.2000 375302423.3000 3-Methylhistamine 34638048.3100 27334613.1200 36220239.6600 28399236.2400 34001689.9900 24398666.3000 22727773.5400 24358301.9400 27070810.1000 29477151.0600 4684600.8470 23228354.7800 3-Methylindole 10157300.0200 6213919.6500 8479901.3790 5703128.8830 11665648.5100 15324313.9200 10970985.6300 8441468.8540 15972817.6600 15894625.2400 15340108.2800 16849593.2900 3-Nitrotyrosine 1673708.0770 988324.8453 1308798.1220 1014389.8710 1738533.4200 2362533.4000 2737890.3030 1859384.8800 2681826.2400 2882099.2060 3143883.8160 1382616.0810 3-Oxoalanine 10909166.6900 124005828.6000 111071436.3000 130023201.5000 94536733.1200 143463846.0000 117098217.5000 58094133.3800 76463889.7300 104226934.0000 147499884.5000 65800813.3700 3-Phosphoglyceric acid 3243442.8940 15611694.7300 7073490.3960 13164929.2400 20183881.3200 11779169.6100 1228719.4560 3869282.1540 1207855.7970 8322263.2190 7543303.6710 8002719.9840 3-Sulfinoalanine 34636676.5000 531662622.2000 327760915.1000 384771334.2000 304985850.8000 490418207.8000 118082454.8000 254650594.6000 158263330.4000 261174563.7000 224436515.8000 121471736.5000 4_5-Dihydroorotic acid 41192101.1300 18857851.4600 9220656.0930 46516934.4600 38253331.1800 47935236.3100 68296715.8600 70556295.7100 86542924.2800 55223492.7100 79935050.3100 91702190.2400 4a-Carbinolamine tetrahydrobiopterin 19375925.0000 16258158.7400 15946544.7500 23010156.2600 19755278.6700 24899589.9300 29191545.2300 27484260.9600 32286442.5500 25407248.9600 34898962.0700 49510110.0200 4-Acetamidobutanoic acid 2544715.4330 27204080.8800 29689626.0000 29633396.3800 24514151.3200 29756482.6600 34046322.6400 23793251.8800 29855801.1600 25029640.9300 44903789.7600 17436337.5200 4-Guanidinobutanoic acid 15369745.0600 23124407.5200 17544601.4200 27796101.6000 24627734.1500 34080946.3200 20671792.7600 35172445.0300 2163827.0780 16973395.2100 7035389.3750 24718598.0800 4-Hydroxycoumarin 5178683.7040 3801658.2470 4230345.9940 3521744.0050 4920208.2650 5480550.9740 4250272.3680 3048696.5290 3421453.6510 3242121.1720 3677321.8280 5097459.9520 4-Hydroxyproline 615938995.7000 600948083.3000 476139619.4000 951390018.7000 763828545.4000 859336222.0000 847963380.9000 1236760249.0000 536866713.1000 1226475596.0000 868272406.1000 1436373142.0000 4-Oxoproline 23376529.1700 26740203.1300 29583500.5000 30842556.5500 24325283.7700 29994800.1700 35844663.6300 40415658.7900 34797202.7100 36208203.9300 34043089.9600 56652969.3900 4-Pyridoxic acid 475099.5744 4925721.5860 3911469.5800 1351635.1460 3053790.6100 3344314.7030 731664.3193 751928.7307 1456580.0050 885531.5081 821065.7117 1026529.5070 4-Trimethylammoniobutanoic acid 14129969.9000 65346961.1500 45488592.8600 156673605.9000 135369164.6000 113761167.1000 53896495.0400 248809884.1000 31345852.3100 172360540.0000 149960468.4000 157777195.4000 5-(2-Hydroxyethyl)-4-methylthiazole 52675622.0300 87003113.2700 79149055.9600 94546467.4200 220889968.8000 149003263.9000 77303206.7500 326412277.3000 34811294.3400 258727357.7000 101961223.7000 95889790.9100 5-Aminolevulinic acid 18409161.8300 10199044.6900 6743680.2660 28099482.5700 18076844.8900 21690070.8800 25684292.0900 42855835.5100 45476615.5700 36123771.9800 39417140.7500 60903789.1200 5-Aminopentanoic acid 34925129.5600 14992714.5700 11559316.2200 24786847.2000 22045463.2000 27608151.4400 42851451.7600 53642871.2300 47757126.7900 28930967.3400 53485457.3400 51677202.9600 5-Hydroxyindoleacetic acid 20660799.9200 13182598.2100 12316647.0400 20830686.4500 23637515.4400 35587606.7400 37468023.3900 33636089.0900 37044161.0000 27854466.1000 39362576.5500 40796348.6000 5-Hydroxy-L-tryptophan 20471806.9600 39435474.9800 32166924.9300 14963152.0300 43497285.4400 59897128.4900 6405724.4460 11185577.3400 30853554.7400 9987031.0590 16417821.8600 10677430.9100 5-Hydroxymethyluracil 1907152.8790 13572084.8000 12667772.1400 13246948.0100 11219180.8900 14410505.6500 13972054.5300 12635150.8200 7720386.0240 9090851.7810 13004512.3900 9651603.3800 5-Methoxyindoleacetate 35041100.1600 22038141.9200 32606319.0500 20753235.1000 39562570.7500 52857320.5900 39400615.4700 26204543.8800 49300263.1900 39038678.2200 53220387.0000 21099258.4000 5^-Methylthioadenosine 195166142.0000 69040546.2000 8552041.5790 178409684.8000 121616587.6000 152498125.1000 176183940.1000 834050261.1000 119222192.5000 313066758.5000 245014243.5000 313679203.6000 5-Thymidylic acid 46984.4711 1419428.9050 593351.1226 1499770.7290 1485534.4970 1208028.7290 846300.4763 1040394.9010 124697.2572 1090416.8410 1043569.4850 1265989.1480 8-Hydroxyquinoline 11409264.9600 12684331.9100 9411157.6200 13417895.3600 19228177.3300 22180305.6000 17869948.3900 15838210.4800 8345670.8210 19748618.8500 20553658.4400 20432462.9200 9-OxoODE 14897874.6000 27268492.4600 11845725.6600 24674747.5200 23621004.9200 69220331.7800 9887506.9960 8663617.6180 10087743.8200 14615380.4500 24283556.0400 23733881.7600 Acetylcysteine 866878.9926 4656328.0250 3161960.3050 7118213.0770 10180340.0600 7720200.2090 2673775.1510 2934157.0930 461217.3180 9051380.7430 8000213.3530 3913153.1660 Acetylglycine 1533366.8790 9309081.8760 5997325.5100 18840452.5700 13162933.5500 11181828.7500 1475098.3760 8044972.5980 1098308.2140 4602959.5290 6730875.2050 10105678.1000 Adenine 10195435.5900 13169127.7200 10230830.5400 23200962.7100 17716941.4100 20412490.3500 21095792.6800 33324356.5900 16340777.5200 35975556.3500 28710847.2200 56058430.7600 Adenosine 55411820.3400 68934265.5800 77579347.4800 165238357.9000 123535509.3000 195063382.1000 135467101.3000 262647466.5000 92532548.0500 343536241.3000 207784753.4000 490086732.9000 Adenosine monophosphate 70865674.6200 130814142.6000 82769847.3800 167922361.8000 119428842.5000 131671414.1000 91255562.6300 171533275.6000 70933283.4500 162321379.1000 103181190.1000 119532054.6000 Adenosine triphosphate 825934.4133 8385753.3960 1280492.6560 21741484.8300 10779214.7400 8019344.7070 931204.4505 4374793.8160 451042.6832 7718019.9340 5772320.3970 6275879.7280 ADP 3309672.5570 7396641.4860 3504430.5970 2846312.9630 2169164.4960 4407496.6900 6583335.1710 11885735.1300 2775428.8590 5853716.8730 3669161.8210 10185968.8200 Allantoin 1318869.0520 1193365.6200 562457.1089 1513706.4790 1729319.2820 2898055.9580 3559573.2990 5370113.7270 4609682.4250 3892250.2820 1419219.6160 17775245.4500 All-trans-retinoic acid 5149072.7240 5514510.8180 7639975.5050 3903809.1550 3425093.4390 4323523.7240 9194279.8920 5079913.3910 2186690.5080 3336296.4600 2730034.9220 4469776.4260 Arachidic acid 27012550.3900 31544938.9400 31259085.5800 18910549.8100 18440901.4500 25765662.3800 29732738.5400 28263648.5600 21920327.4000 23940098.4000 20215589.9500 29393688.4600 Argininosuccinic acid 1046016.0010 5715432.2440 1162343.4240 4449320.7310 4810566.0400 4312949.9590 1385189.5250 3568649.8880 306300.9878 4469203.4530 3828378.7280 2446165.6680 Asymmetric dimethylarginine 3811090.6710 12358466.1100 4313469.1040 23062678.0900 21946883.0200 23041465.0600 8187822.3350 15818259.5900 1694271.6060 12666128.1100 7123605.3930 13693251.1900 Behenic acid 170248196.9000 143871104.5000 138117056.1000 134241600.5000 73012839.5500 103223651.1000 141003904.5000 143279964.0000 99590349.8200 72094662.8100 86246195.1200 109669516.4000 Benzoic acid 1465921.0410 1331936.0090 1389156.2460 2229298.7260 1617141.7050 1763574.3300 2738980.6210 5739580.4490 7610049.3100 6597524.9940 2842701.6850 10413879.5800 Beta-Carboline 6626318.9410 12868896.5600 5042366.8440 7735625.7160 10875071.9000 22564157.1300 1548486.1280 1006836.7540 862656.1041 3622660.2610 2648961.8130 16433428.6200 Betaine 746706292.9000 2325156370.0000 2119561754.0000 4024644712.0000 5385201714.0000 1548387084.0000 2329490376.0000 8260175638.0000 3491360806.0000 6312201626.0000 5051910714.0000 8809951126.0000 Biotin 1438305.7340 2768194.6960 3345620.5780 15179863.9100 1301927.5300 8132671.1230 5054856.4240 36863120.8800 10322933.7100 29212441.3500 21726763.0300 60745296.6000 Bis(2-ethylhexyl)adipate 5637294.7860 1629606.9770 3477231.5830 927379.8587 1275093.4590 274454.2506 7259709.7840 4533347.0530 34645290.1500 3643631.6460 3562129.5420 2776457.3340 BIS(2-ETHYLHEXYL)PHTHALATE 19104136.8700 2979567.0060 73989732.6900 5152827.5630 19720995.5700 20259764.0900 767048.4357 5352619.0710 102842986.3000 1186445.7360 94734531.8000 5173221.1790 Bis(2-ethylhexyl) terephthalate 1055065195.0000 1844659432.0000 602444120.0000 433340147.7000 1336120491.0000 246774633.4000 1461431135.0000 2265667383.0000 1870592143.0000 1565477904.0000 1836008814.0000 677786200.6000 Caffeine 12582273.5200 21069462.0000 6195472.6150 15777415.6900 39965831.0600 40550438.6600 977473.8271 1155472.7920 907666.0662 7066543.3020 8109161.5930 7920689.1650 Calcitriol 155748.1071 593109.5284 48088.6994 1695792.8830 1352814.6760 952861.0628 2580612.6390 18762219.3500 1279716.2070 14710279.4800 37127528.5100 15885252.0000 Capric acid 20331459.3600 40998089.2800 40637774.5600 50014737.2900 34736544.6400 52117520.1100 92435210.8000 127862861.2000 111832053.6000 64729286.3100 83309585.9300 261132547.8000 Caproic acid 9459761.9010 8711891.6110 6045031.9230 8484188.0070 5551602.0580 9773422.0200 12722981.4900 22103865.2500 14351681.4000 16603863.8600 24961789.3100 44194521.7500 Caprylic acid 33232861.8100 33935243.3200 19739628.4900 34714628.8100 22347954.1800 31825067.7000 40404704.4700 49148109.8000 65527584.5500 34884110.6000 50672683.3200 80178818.1500 Carnosine 159388.0629 473611.1130 516991.1512 1853445.4810 1908501.0620 2065916.8120 1120117.4530 2200392.0930 577614.5031 1514438.4070 2082750.9510 2203126.7810 Catechin 5401311.2310 2838304.6060 5455118.9980 2307259.5800 2892657.6720 3469414.9480 33197240.9200 23005649.9500 32673449.0900 23489657.8000 16923732.8300 11387521.1700 CDP-Ethanolamine 231003.5200 918704.0726 396565.4108 1357427.2640 842193.3461 929158.6850 492188.4358 968882.3871 239220.4183 1123227.1890 923183.0601 1059106.1590 Chalcone 14977218.1700 12978381.5900 13813362.6600 22540185.3200 21707050.6400 23317029.0800 22259720.5700 34350295.7100 39200263.5700 27281404.0900 26688231.0100 33144876.3000 Cholecalciferol 17266098.0200 18057051.3800 33897478.1600 7737783.6900 19881690.5400 23579242.3200 598261.5906 16566920.5000 30208213.0000 8979273.2300 6357175.8260 49560501.3900 Cholic acid 89957239.0700 141595817.0000 119882816.7000 86456056.3200 73003800.9300 92759217.9800 68239801.5400 96485022.1900 46383067.3900 59111283.1200 57642694.7000 81463023.0100 Cinnamyl alcohol 11765187.3100 12607524.3500 16499064.2600 11827828.2200 11641189.8200 16149995.2100 15484655.0700 18843322.7200 11679484.3200 6694919.1940 11286773.8600 15942355.4500 cis-4-Hydroxy-D-proline 268100518.4000 258357185.9000 205485250.1000 441065724.3000 336634322.7000 382774636.2000 372295088.9000 451800896.8000 268109422.2000 469438488.0000 433526900.8000 639408896.5000 cis_cis-Muconic acid 50118114.5500 19616938.3200 736280.6107 4783268.3260 11650633.3000 65730802.7000 38182305.3000 13544968.5400 460929.7423 638227.6123 2258590.1900 16383643.3100 Citicoline 663344.0911 1858299.2990 654389.1510 6426535.4760 2338598.8680 3929625.1530 2478315.3220 4445414.3080 3041797.6550 3233733.3610 2883352.0070 2943346.9400 Citraconic acid 1423117.9010 3947120.2680 3382263.5480 8062069.0470 5624912.4180 4990826.7850 3701509.6220 5782962.9910 2373026.2910 9202839.3620 3311750.3130 5145125.3830 Citric acid 69033721.8000 280366050.2000 101738324.0000 143550292.3000 172926866.0000 85885002.4200 121985209.8000 173916905.3000 6921804.6630 206805481.6000 79930728.7900 118029030.2000 Coumarin 159542388.1000 145326984.5000 154689471.9000 220922499.4000 235941713.4000 322266561.1000 290998681.0000 303363837.1000 400124826.8000 331158894.6000 347393826.2000 482241877.7000 Creatine 77887141.8300 260693795.3000 270936076.8000 594831843.5000 495020899.1000 664482482.2000 332602457.0000 773973413.9000 207690417.3000 572816945.6000 693887785.0000 747091606.2000 Creatinine 79173918.2900 128589746.6000 28871494.5400 79163231.0500 109700425.7000 128918026.2000 108505631.7000 205052133.6000 138393228.8000 157769764.0000 17876811.6200 195811875.3000 Cuminaldehyde 11002643.3700 22018036.9900 17090639.2500 19766589.5700 30368714.1700 27995467.9200 4848673.7720 10512435.2900 9435300.5810 14468081.0800 23445493.0000 24334958.5200 Cyclic ADP-ribose 515045.4294 4069377.1390 2046211.7300 4947866.1090 3593846.7830 5278511.8480 2203236.0270 4577723.7510 1560594.0230 3562133.5520 3912007.1640 3159239.4720 Cyclic GMP 1244476.0100 757569.9267 245171.1009 702333.9483 616932.4450 607641.6636 826372.6301 786510.6522 482848.9675 768900.0203 1155240.6500 983136.9671 Cysteic acid 15399155.9300 67913966.0700 57785857.8000 66045465.8600 56876519.2100 65676392.9700 43863587.4700 42496392.5300 29792232.2200 55515200.5100 65204114.1400 53292515.5700 Cysteine-S-sulfate 114521149.6000 31810122.6900 12812656.7300 40112597.2400 29222035.5800 35558988.8300 45605697.8000 48147102.1200 34634950.3300 47692955.0600 58207038.5600 58948205.3500 Cytidine monophosphate 5621908.8630 10858476.3200 4372341.8560 14673322.3900 14063458.1600 9721908.2470 7576832.9090 11952096.6200 2420278.4360 13307254.2500 10774502.1800 9621887.5460 Cytosine 991776.4350 3587534.3090 1119073.2040 1064256.8510 793081.3061 1572243.6750 1211289.7810 582494.1629 1002392.6030 1606659.1340 617806.0557 2490283.7910 Deoxyadenosine 16873340.0700 17531078.4700 10588118.0900 47248778.4100 47947512.4600 27650149.8300 19977252.6600 15122115.7800 18783623.6000 24000501.5600 40799371.5100 18233723.3600 Deoxyuridine 394340389.9000 574870326.1000 471306494.6000 472833704.8000 442850357.3000 424523573.4000 725548731.0000 464870854.8000 543738881.6000 482127822.4000 558346539.9000 856071989.4000 D-Glucose 332605460.0000 341970444.3000 315475901.3000 666516503.5000 542618091.0000 560974675.1000 561727799.6000 852522660.7000 765434510.4000 734591730.5000 885870599.9000 1148744084.0000 D-Lysine 39894908.0800 49653294.5700 56316204.9500 70638420.6500 49360556.7700 90725505.7400 52314154.7900 148935731.9000 128586070.2000 157548029.2000 99631675.6300 222537994.8000 D-Maltose 14430264.8600 6059541.9810 12804434.0900 56844705.5100 27038940.9200 54040147.6400 76823092.8400 56657526.8400 106884461.8000 52481326.9600 85457504.6800 81180831.7000 Dodecanoic acid 65017675.6400 108890189.2000 70103063.2300 92077447.5300 84475129.3700 200810573.4000 44969237.1400 32014072.6200 20812884.6600 25768328.2600 13776529.9300 19567726.3400 Dodecanoylcarnitine 563471.6955 781157.3301 261650.4775 256947.5497 1089567.8090 297416.0112 1267439.0820 4042277.0840 1774883.0270 2186617.1300 1438136.7420 504377.5543 Dopamine 34523422.0300 16113818.6300 17924792.2300 26836379.9300 35846964.8600 47597541.4400 40105468.6000 39827976.5400 39686925.1200 49920256.3000 68055014.9600 94900036.9000 D-Ribose 5-phosphate 2017626.8940 3408148.8830 2840646.1910 2384334.6590 2335565.8580 2710795.1940 1057144.4900 2882988.1790 803716.7596 2711680.4940 2678950.1460 1143350.3420 D-Sedoheptulose 7-phosphate 2674272.6800 11264860.7100 5174585.3140 18850540.2600 15559618.6200 12730049.8200 2751619.9860 7310766.2800 1373674.7760 22963317.4800 11584224.4200 26369696.9800 D-Tryptophan 6091181.3970 6501978.5740 2206834.0430 19894647.3800 9186813.3850 9504045.6910 1738654.5350 24364549.4800 6278625.9720 12658847.0300 8410107.6890 32439504.2300 Ecgonine 5124491.7340 2693909.6430 1147737.0150 1690366.4320 2694682.5810 2060377.8690 5044302.7050 6152074.7590 7335446.8340 2403715.4980 4555522.6570 19313177.6100 Epsilon-caprolactam 830983284.2000 768851255.1000 747006738.3000 1124889394.0000 1413228644.0000 2072345072.0000 1746585554.0000 1860178185.0000 3319908421.0000 1512581969.0000 1959025499.0000 3563578774.0000 Erucamide 67590878.9400 71040262.0600 416955028.5000 44666685.3600 110926626.5000 118987427.1000 18483756.8500 145928386.0000 232061606.4000 106043908.4000 128812565.7000 85605964.1600 Erucic acid 4677994.1790 8398089.3140 6754230.1890 4499997.5710 3933207.9680 14482726.7300 3758467.1460 4082082.0700 3098824.8330 4026239.5240 4687973.6310 4936439.8160 FAD 343245.0947 1253524.8610 459649.4869 2717670.9920 1262668.0140 1809398.1440 487301.9167 1227307.5950 339108.7977 1119474.1730 1147728.0100 1406848.6470 Folic acid 14808665.2000 13997600.3900 14230161.5700 16144671.8800 19711583.6400 16265565.7100 24166357.1500 31751543.1700 29819453.3900 21241079.5800 20933453.6000 35583991.9100 Fructose 1_6-bisphosphate 920803.8246 2908885.2040 1506685.1860 6809042.2520 4446799.5160 4561996.6850 1407964.5470 3031059.0080 787106.3908 6418949.9050 2320164.5490 4200033.6340 Fructose 6-phosphate 453827.4414 106604.6155 396351.4338 374177.8199 292266.6587 86054.4023 2622925.4610 567149.5857 1944450.6760 275409.5091 414773.5168 440004.7812 Galactose 1-phosphate 9428253.5480 13700147.3000 6627233.9300 51683036.5200 37803099.2100 19834092.2600 4377578.4910 5585860.2350 3556664.5290 8947066.3040 7341718.0910 8225808.2080 Galactosylsphingosine 5194132.6410 26876570.7800 4290235.5990 6889650.3230 11811889.5100 11562506.9700 3274571.7830 7943412.7460 3566433.0310 11624130.2300 8923395.9650 5123618.8860 gamma-Glutamylglutamic acid 58752008.5900 150745695.1000 103498502.9000 189453241.8000 154356868.5000 198765115.0000 95161215.4100 152427835.9000 49704666.1700 290641161.7000 302352650.3000 205852036.8000 Gluconic acid 278645692.1000 547807558.3000 820060684.7000 149826827.5000 298041878.7000 340811111.7000 308626915.2000 367678977.7000 280261029.4000 244156409.5000 347373575.7000 318227008.1000 Glucosamine 100892992.5000 65461197.0500 62814374.1300 95792710.4900 109227295.0000 140486202.0000 89673476.0600 106270168.2000 219834820.0000 92586313.8700 98355176.0700 167946726.8000 Glutarylcarnitine 5131967264.0000 2281949635.0000 2299807970.0000 4683605928.0000 5277709665.0000 4960367434.0000 6120268167.0000 9034783050.0000 11038630585.0000 6527862331.0000 8296440842.0000 10469783675.0000 Glyceraldehyde 37207956.9100 62765862.2100 32343069.9900 74455352.8700 45243730.8900 90804654.9200 71100931.7000 192252895.6000 76016611.1800 1056924038.0000 269301261.8000 686955657.0000 Glyceric acid 3388174.5800 8852493.2510 7345798.2130 10231274.7100 9278691.2230 10982400.2300 9505456.0430 5520251.5300 3478352.6010 6753069.0760 9450666.0760 8768068.6830 Glycerol 3-phosphate 907319.9745 7571022.2910 2053691.0470 19536190.1800 15594890.0200 29471538.0600 2332980.8510 3441794.1890 1463092.3040 3722714.3930 24750157.4200 3673915.0530 Glycine 23999622.5900 75887764.6800 57030863.7200 54676532.4300 44223631.9800 47692230.5700 24503389.5200 30708964.8200 23653674.4100 36384998.8800 33159778.2500 49739911.8800 Glycocholic acid 693598.0871 358063.8415 221401.7524 214289.1676 207513.1128 211007.6526 280742.0143 348034.5610 711530.9266 273716.3107 239323.6882 364882.1565 Guanidoacetic acid 16450033.1600 8763462.1810 2427329.4220 9333258.7070 14742388.5000 10350510.8000 3599787.6120 6046289.0250 1373603.0520 5621853.1320 8771947.3990 8737762.1390 Guanine 7897631.2310 22335603.5700 18914140.9000 51861414.8000 39640042.6900 145114352.0000 7584758.7530 19610574.6500 13426330.0600 29384458.5300 73571301.4200 45928891.5500 Guanosine 364729.9018 3307658.2040 3072559.4070 9107138.9850 6248742.4710 35011865.2800 600113.4773 2518532.2450 834096.6213 4490342.4510 6862633.0290 9011961.9090 Guanosine diphosphate 877921.3555 2405191.6170 1097534.7710 863347.4569 1067985.8530 1480595.5240 1479817.7300 2914602.4210 1048901.7650 887809.6172 1019090.2360 1453195.0360 Guanosine monophosphate 22908361.8300 64472668.0500 26721116.1100 69060448.4700 53749257.8100 52254723.0700 18539588.3000 43641124.6600 12831796.1200 43775283.0300 37077221.2100 40918495.9200 Guanosine triphosphate 191888.3989 1311205.9560 198732.9366 3533120.5480 1640536.9970 1185773.3890 209023.3691 864636.1910 272724.3582 1958025.3540 787514.8899 1009939.3290 Heptadecanoic acid 157044233.3000 199689358.9000 160871670.6000 123496551.8000 126485450.6000 137034929.1000 179448764.6000 205370131.9000 144571731.7000 196345830.8000 144628862.3000 276097087.4000 Hypoxanthine 58967688.6800 135541024.2000 102053649.8000 279086682.5000 175443790.3000 523808670.5000 68774725.3400 102088336.2000 51682147.6700 145168507.0000 254700549.6000 190946011.6000 Indole 87187610.6800 85561564.8700 90537248.0000 143136117.5000 116351377.4000 161919152.2000 154863435.0000 200559172.2000 214525399.5000 223689081.4000 192089905.7000 242207817.3000 Indoleacrylic acid 12900525.9400 11256959.6900 6637343.5990 37370939.7800 20147119.9600 21060781.7000 12114053.0300 46531551.9600 18912699.2000 30296436.5700 21452546.3000 62556006.7700 Inosine 3368690.2430 6957483.3140 6873429.0340 21040817.0300 8279023.3770 49400683.3200 5137574.8240 2659151.1090 2719405.6120 6123613.5840 10566818.2100 10185576.3800 Inosinic acid 18921644.5100 89967743.1300 19992746.1800 55608482.5600 52526154.5800 49538865.8800 17994440.8700 39038952.8000 3649361.9630 39961869.2400 55859911.6300 50337990.6300 Isoquinoline 6492239.3180 9205342.0750 3849643.4250 15245985.7300 13484760.0100 12954792.8900 5306823.7860 15607908.3500 9712975.4480 11110517.2300 10234614.7700 23036605.8000 Kanosamine 291231580.9000 197235572.5000 139186471.9000 163631653.0000 351630058.1000 251827554.4000 101597664.2000 260452394.0000 62803464.8500 9492338.1840 92662100.6800 23385029.8700 Ketoleucine 3023824.8530 3671952.0810 3922034.8380 3124792.5460 2033088.8370 2588297.1200 3929307.6520 3769441.8140 900060.3479 2993862.0880 2651162.4750 5395982.0690 L-Acetylcarnitine 48369453.1900 291869709.6000 31903762.0300 825996981.4000 578876500.4000 336805334.1000 198385169.4000 298133315.1000 148269333.9000 687615546.2000 376434565.0000 571201882.5000 L-Alanine 21674747.8200 9172390.6440 7624492.9130 26015749.4600 19868277.1100 22008757.1100 49851640.6300 38092556.2200 12204476.4800 21170412.7700 89532925.3200 31823776.2900 L-Allothreonine 71976486.8500 145438198.8000 138132301.7000 113580379.2000 90268533.6700 99016386.6400 92214717.7600 107754643.6000 86944329.4200 101760098.3000 109641421.4000 140615105.2000 L-Arginine 710528320.1000 738963865.5000 644911884.8000 964637780.0000 776062366.8000 941559067.8000 1052698623.0000 1285042922.0000 1055892551.0000 1201059537.0000 1179658645.0000 1576737380.0000 L-Asparagine 76307588.8300 88142972.7000 76960029.1500 118899604.7000 98909970.2900 107549503.7000 108868411.0000 127469863.8000 98170550.4300 127270253.4000 130174567.4000 172101820.5000 L-Aspartic acid 103669820.1000 136294805.7000 93136572.0000 190426427.5000 132013692.5000 206672700.4000 120449551.4000 128104560.5000 106645105.7000 116556119.4000 158224388.2000 173869791.5000 L-Carnitine 401947015.5000 1558168954.0000 696454716.2000 2832547391.0000 2127377158.0000 2111142748.0000 1187086141.0000 4693406020.0000 920559246.1000 3440856496.0000 3485039711.0000 2812188818.0000 L-Cystine 60125219.3500 68629599.0300 68407339.9500 87174541.1300 79591912.0500 101031183.5000 94776696.7200 126599660.2000 90698050.4100 138923798.9000 122228535.2000 145028063.6000 L-Dopa 555902.7430 953874.5910 94301.4005 146901.4520 158743.7223 817772.2727 1225452.7630 210037.2348 249846.7650 116798.6895 170160.4400 280798.5239 L-Glutamic acid 127957048.9000 249294374.4000 116189632.9000 343116273.6000 246676190.1000 301369389.6000 192963941.0000 322461675.1000 154849214.5000 344261310.5000 476998292.2000 373697936.0000 L-Glutamine 322240056.6000 410074792.0000 408133675.4000 418451507.1000 332059821.1000 388707968.1000 498908933.3000 535208571.2000 458737199.3000 474898642.2000 462298957.2000 725814146.7000 L-Histidine 22483827.7400 32024876.8600 42730838.5200 27038724.4600 25993672.9200 31947318.0600 20869366.8900 23361280.2500 18715872.7900 23535926.8500 18178864.5300 28634557.9600 L-Homoserine 8128633.6020 33462166.4300 13223338.5100 6846070.4070 7357336.7870 5587666.4380 5655239.1770 8325725.7800 4337199.8350 7025974.1740 5254265.7690 7789314.6900 Linoleic acid 122467092.3000 384948788.0000 344173559.8000 200064032.7000 188687309.9000 293197288.8000 29150504.7400 4459123.2960 1968149.7600 3703667.9580 15298836.3200 20933176.7000 Lithocholic acid 121517135.9000 211668988.6000 163801635.8000 193365286.1000 210200623.5000 234026826.9000 84059460.3000 252064124.0000 183224587.0000 171599108.1000 179936529.3000 204861719.6000 L-Kynurenine 10684551.0700 4995769.1490 5460310.4740 7318079.3320 6210588.4310 9457033.6670 33466061.0900 24638415.2300 86008061.8000 15934294.3800 27424055.8600 32114908.2800 L-Lactic acid 66994048.0500 296148331.0000 110529162.1000 563759685.1000 334045986.0000 526021695.9000 460642159.1000 1574457211.0000 312023232.3000 2109703207.0000 968278510.0000 2437429488.0000 L-Leucine 6749211786.0000 5537211591.0000 5192959331.0000 9165515794.0000 7896578756.0000 9181442705.0000 10680965755.0000 13314133243.0000 14467286242.0000 12912918182.0000 12635658128.0000 16273917490.0000 L-Lysine 77183250.7100 98702874.6200 117128090.0000 115204939.9000 119539819.4000 124706194.5000 104257251.0000 128276603.1000 97337267.4500 123795391.4000 130682465.8000 161212490.3000 L-Malic acid 238909230.6000 909289102.6000 391394125.2000 804272761.4000 723429531.5000 719147904.1000 364784240.6000 825685474.7000 198404774.4000 795396469.9000 653498457.3000 643158502.7000 L-Norleucine 10201353521.0000 6835902198.0000 7750574011.0000 9246273409.0000 12295381353.0000 15130054717.0000 12942903256.0000 12097771827.0000 15216586777.0000 14632908843.0000 17441684976.0000 20551823166.0000 L-Palmitoylcarnitine 12607602.9800 31955666.2900 20934047.3000 29446655.1500 83062585.0900 12610956.5600 8739356.0960 17992417.3400 15518121.0900 17804093.0000 17086373.0900 13374780.6500 L-Phenylalanine 1520654636.0000 1263544764.0000 1206458136.0000 1994175470.0000 1749898430.0000 2140934132.0000 1974943195.0000 2830012595.0000 2565389274.0000 2431933188.0000 2395898515.0000 3124626204.0000 L-Proline 969802694.1000 933610575.3000 754401271.8000 1539592268.0000 1197340718.0000 1467196585.0000 1347436673.0000 1952580857.0000 1832382377.0000 1875633905.0000 1893790592.0000 2470997442.0000 L-Serine 77205777.4700 117157392.5000 93906181.8200 128082564.1000 109206932.9000 123234578.3000 104242411.3000 122634258.7000 97634223.0600 111932336.6000 130555955.8000 170707425.4000 L-Tryptophan 18233322.2500 30126630.7600 11409669.1700 82182300.2500 57130347.3000 51462968.4500 9740830.2150 102731191.0000 40292184.5500 55916586.0300 44790286.3900 158627125.9000 Lumichrome 5798310.4020 5997607.8780 5525947.0110 7411804.5290 5908747.9030 7431344.9730 9046915.5190 11875596.3200 12184671.4600 10360962.0900 12276205.6800 14991291.7100 L-Valine 407200811.8000 485364661.8000 388237245.1000 658784725.9000 609598763.4000 554056961.7000 772926946.4000 1142418791.0000 929220655.1000 949989298.2000 980014886.7000 1307469828.0000 Maleic acid 34537020.0700 136865083.1000 55294499.9200 118401974.9000 82164681.3900 107424409.5000 61392782.7400 112657470.3000 24592442.7700 102339532.3000 98057789.2500 98442709.6700 Mannitol 4247306.3040 3423447.7410 1585256.2260 9771266.4390 10072192.2800 12851508.0100 22885507.9100 33441413.7300 24818232.6500 28611464.2100 5684131.7330 38254881.6200 Methyl jasmonate 15573910.8800 19090252.7400 18240356.4300 21419854.7500 21732099.4800 24362449.2300 13650777.8100 17037515.7800 17275368.5400 17424202.7300 17075451.0400 20851369.9500 MG(18:0/0:0/0:0) 28423824.4700 1462324.0570 34270843.6900 381187.9762 2544368.5960 3366105.5740 62128334.0500 3155314.8450 41408101.6100 1045661.9380 1175673.2730 1763358.7790 MG(18:1(9Z)/0:0/0:0) 953008.9340 3222596.7450 953156.4173 1090769.0240 2397480.4210 1643368.0560 1589054.2990 4636351.4650 1375308.1440 10614274.2300 6713428.0870 4890588.9050 Myristic acid 197721331.7000 213629669.9000 244699090.4000 292514572.1000 249291186.0000 392065308.9000 142445468.9000 95742873.0400 4845560.0070 85485713.9900 53413472.2400 55843665.1500 N1-Acetylspermine 489996806.8000 731806355.6000 373463048.0000 493673995.3000 437710440.9000 381874767.1000 598015695.3000 425587964.1000 387292113.1000 544965096.7000 478996463.2000 659030770.4000 N6-(delta2-Isopentenyl)-adenine 1596847.8530 1359532.6130 1397720.9650 1048585.0570 1752830.9140 2905892.4910 3582990.1940 1152795.5920 3358947.1160 926931.3773 1713223.4710 1572836.1330 N-a-Acetyl-L-arginine 63593894.7800 31184561.6100 24828005.8700 51986075.3800 45497356.5600 77944737.8000 70235618.4400 105913197.0000 26950016.0900 68932781.0000 49138093.2700 95458342.9700 N-Acetylglutamic acid 223367221.6000 332041785.1000 235407082.1000 333012607.6000 368180115.1000 262733585.9000 428369316.5000 518260775.0000 431019155.1000 348994768.6000 307440723.5000 666633147.0000 N-Acetylhistamine 8246541.2850 8811157.4770 8754974.5660 8458173.0910 10099778.4700 10472723.9400 7770151.2110 9693163.7750 8358711.1880 9351541.9650 10924083.7100 10205536.3600 N-Acetyl-L-alanine 16606776.4300 8070250.5420 8760661.4740 10292593.7300 10067591.4400 14040040.0600 1968213.4050 15525289.0700 10660743.0600 10977803.6600 15066473.3600 13083256.7300 N-Acetyl-L-phenylalanine 2137053.0240 1370594.3920 1608293.3770 2369287.5310 3624779.5930 4118785.4730 4805068.6990 2313342.5850 7275284.5890 4592944.7780 6620172.7980 5835098.0140 N-Acetyl-L-tyrosine 4858658.8360 2147403.9730 1990721.1090 3422861.5490 4032972.8970 5716573.9180 6757492.5620 4779898.1210 8118804.7410 5616257.2750 7582711.9210 4936573.0290 N-Acetylmethionine 973803.5120 788331.7271 529073.8709 411160.3489 758689.2128 637304.2085 300637.7149 393452.0213 779968.4868 221240.8459 316737.3467 576324.3554 N-Acetylneuraminate 484814.6242 559385.6044 194247.0683 492639.6201 438243.1558 915777.7913 452594.0364 526225.9638 255632.6374 88417.0144 432359.5883 540992.5055 N-Acetylneuraminic acid 188946013.6000 124499152.3000 41649044.5400 200530914.4000 134905141.7000 199544715.3000 208917858.5000 237441707.8000 102330075.1000 163638052.5000 275707466.1000 177180825.8000 N-Acetylornithine 17175795.3100 41617939.9000 35648289.3000 47032912.4200 45568369.1000 68080030.7000 86324016.7100 49670767.2300 64207853.5800 60165650.3200 83863704.7300 49104611.9300 N-Acetylproline 11898145.2300 4253096.4480 4284427.7870 8049398.0690 11988596.7200 12357435.1900 10162031.0600 13276804.9200 12002497.2300 9735499.9520 10639992.6200 9909284.7470 N-Acetylserine 17576870.7600 20299734.2100 8847425.8490 56060615.2300 42956405.8000 40350162.0300 21204276.3100 53301592.3200 16685935.8900 62725855.0000 48960539.0500 39550808.8300 NADH 907549.1028 7499707.8120 4067921.6230 10544174.8500 6724575.4860 10610984.7100 5084276.0930 9183139.0930 2766524.5290 7957520.7460 7614964.1710 5734380.4270 NADPH 988775.7986 5081384.0810 3122256.3980 5139826.7370 3721881.2090 5129844.1800 3656182.9760 6653894.4230 1218611.0360 7675697.7700 5164889.1370 4817798.2780 Neocnidilide 955813.8568 838102.9373 1038575.3430 779995.8347 915772.0291 1043894.7080 8031971.2820 10817244.2000 11664083.7700 10810069.0900 733731.1382 1061538.5670 Nervonic acid 4056944.2690 5674570.8270 4574268.5380 2123392.2510 2099428.8340 4612321.0340 2964048.6790 2792018.4410 2482161.3330 2454944.8450 3335826.5490 3239198.2410 Niacinamide 4489056.3530 21958321.5200 13446342.0200 66419894.2500 32768095.7700 71820092.0900 22358928.8100 55585622.9000 16656871.7300 51537756.0900 53851527.9100 28246983.2800 Norvaline 621270886.9000 633399803.7000 542318134.2000 721046923.8000 672878502.4000 816714837.9000 896997643.0000 926185985.1000 868691338.2000 838200450.5000 908648482.1000 918344793.7000 N-palmitoyl-phosphoethanolamine 1795532.1410 4785390.0640 2072696.2400 2630723.3140 2327107.9580 897517.8286 1286892.2940 2953013.4590 785762.9853 1552862.5320 1785918.5590 4659054.3080 Octadecanamide 93724837.9700 267368725.0000 33286580.0400 35475214.4700 96799417.3400 24417524.7800 13461587.9400 134441881.7000 61717239.0900 38622712.7400 23127253.7900 13058537.4600 Oleamide 1160346178.0000 3257348974.0000 404621468.9000 616711940.5000 946266685.9000 348354190.4000 24240235.7400 94313643.7300 37850493.6500 52972316.7600 38164007.8200 29694373.1800 Oleic acid 306695460.1000 1319105831.0000 303379350.4000 548546052.3000 459267571.4000 711307791.9000 43630711.9700 11980709.2800 6759406.7090 10671612.0800 112708587.6000 121700936.7000 O-Phosphoethanolamine 4429039.7310 17598136.9400 19017634.0200 25685679.0200 16082468.9500 24840369.4400 20859777.7300 30723370.0100 16753460.5700 18512236.4500 13493345.0100 21417485.4900 Ophthalmic acid 99006.9682 1626099.4180 1467447.5560 1831400.1040 1426429.7850 1384998.0460 492960.4546 465169.4215 374916.4864 530023.7582 896208.2682 553168.6717 Ornithine 195208738.3000 192623651.7000 201810186.2000 242205910.2000 207784310.4000 254246836.9000 280952627.0000 306377371.9000 276685907.0000 285805561.3000 303958686.2000 406465527.8000 Oxidized glutathione 3623778.8570 41950650.5100 34322422.2200 55999665.3200 43563895.5900 44400719.7400 12691763.8500 30073143.9200 9159134.0260 11358662.0500 14506588.2500 11096977.7000 Palmitic acid 7767873451.0000 10536068161.0000 9082514680.0000 8143341710.0000 5066264728.0000 4641718123.0000 7922842484.0000 11745930899.0000 7417536703.0000 7822002863.0000 11901237231.0000 11700621458.0000 Palmitic amide 116859073.3000 290224015.4000 41257187.2000 49248827.2600 88042630.5300 33366847.7300 12851487.4800 125768625.1000 47897306.0500 39714555.3900 34938308.8100 19910356.6800 p-Aminobenzoic acid 21093171.3500 21766342.5600 18870101.0400 31143526.1300 33773914.9800 44598238.3400 27180202.5200 12409041.3000 61181008.9600 13048315.4800 25938065.3100 22967674.1400 Pantothenic acid 89755784.1500 112615319.3000 67027946.5100 128771578.6000 127703864.8000 159429056.5000 142590186.2000 207912094.4000 165912938.9000 155030882.1000 162923051.1000 198622282.3000 Paraxanthine 2337498.5150 7226940.2360 1184063.3620 7052770.8320 8434623.9940 7075532.5740 312808.8581 229103.3791 85254.9348 57210.2116 149928.9698 176247.2718 PC(16:0/16:0) 335845286.5000 591858173.7000 119810101.7000 972290577.2000 723807583.4000 1003059089.0000 577880.1431 1080736.7940 871891.3045 1033887.6480 34877769.8500 156257690.0000 Pelargonic acid 76880452.4600 47602985.2600 39821245.6600 63656545.9000 46185152.5500 53662263.3100 89933613.1000 91803720.1000 165742598.0000 73312638.7500 88895322.4100 175320093.2000 Pentadecanoic acid 98456774.1700 144302926.8000 98702803.3100 101997489.4000 88365358.6600 103032942.4000 95217177.9500 106491658.0000 80337605.9700 96916020.4500 82683989.5000 123049304.8000 Petroselinic acid 111128331.9000 128816815.8000 149429351.5000 107478869.9000 104064148.6000 102727492.4000 127246008.5000 114350654.4000 92565801.2000 101066954.6000 98188282.3200 135984659.1000 Phenylpyruvic acid 2616229.3320 8689410.4760 7428319.0440 3670988.6260 3634825.1470 3186917.4680 2658719.1150 3027993.2700 2237169.7470 2520044.1660 3629439.4260 5184928.3370 Phosphoenolpyruvic acid 903712.4070 3877424.3510 3398780.5640 3977824.5020 5085631.5660 2361060.2080 591448.0539 1697189.7390 329273.4450 2029318.8040 1671961.9410 2155078.2590 Phosphorylcholine 198314243.9000 496724190.0000 245279532.4000 681901312.9000 499249951.0000 653621134.5000 305112501.0000 845738251.9000 197460536.8000 622958734.6000 460349404.5000 542748985.0000 Phosphoserine 1196184.7760 2865124.5920 501711.7433 1477529.9280 2787706.6950 3757364.9120 307324.9539 167120.2599 131802.8595 227646.4008 124142.1987 217908.1655 Picolinic acid 477706.7295 1338902.9970 971090.3395 1764251.1900 2416361.1050 1771163.0920 314249.9939 2955176.0640 322024.8816 1084406.5160 927566.1329 2129955.5090 Pipecolic acid 37176004.2200 24738500.8500 29158709.2300 45477526.0700 45169099.5200 61066212.9000 57157329.3900 71268962.6300 87482786.1400 77188475.6600 64131512.7800 99082376.2100 Propionylcarnitine 12175531.4000 58330960.5400 19050265.6300 320652472.2000 144331177.6000 189842328.4000 96177652.6700 392697915.2000 83126318.3600 250622752.4000 201584917.6000 180648631.5000 Prostaglandin E1 72451499.2100 46027185.8100 48298093.2600 54238781.2500 51914456.9900 66064314.0100 68308943.0600 109018611.7000 62391075.9000 85964451.8000 16472875.0800 116849085.5000 Pterin 6932798.8480 5511831.7320 3853435.7990 7310484.1590 9336696.9840 11570477.5200 6544804.3260 5120551.3050 7643759.6650 4032894.1020 6275204.9750 2103987.9820 Pyridoxal 5^-phosphate 2553081.4610 4304389.6880 1886398.1130 11608097.2800 9095812.6920 4364562.6090 5577721.0660 14574618.9800 4867086.2600 14175747.3400 8791427.9960 10581602.6100 Pyridoxine 135106930.1000 130897377.1000 85884954.9000 223400473.8000 159875627.7000 201792108.4000 127880339.4000 296099500.8000 230602917.0000 234944162.7000 218984544.8000 375783442.0000 Pyroglutamic acid 253337702.0000 386094443.4000 307615175.3000 452255363.3000 407127811.3000 475018495.6000 451075798.2000 573907959.5000 547483278.5000 526481331.4000 568820330.0000 804505002.0000 Pyruvic acid 673873.7115 4091144.2500 1202355.5810 2254843.1840 2760203.6650 1224349.5000 1349738.1670 2274805.3590 548688.0155 2255420.5400 1131759.1680 3149697.0190 Quinaldic acid 4375047.2410 2469649.9480 3477242.6980 3309876.3400 3640909.0680 5142339.6250 4707517.6460 3434424.7160 5364800.8860 3476454.4140 4538591.9760 4589317.7330 Quinolinic acid 258135.8621 1488840.6280 1414617.0820 2250518.6670 1745308.5520 2745920.7820 602142.8208 1349681.9570 402754.9892 1315792.8750 938402.7534 996973.6804 Riboflavin 32128863.3600 18893946.2600 18467669.1500 42369077.6400 44467164.6200 58660220.2200 57212836.8300 56873409.2400 88418155.1700 51527623.1900 58767699.6000 83185478.1900 S-Adenosylhomocysteine 370621.0151 414376.2065 108905.8832 352632.9285 929846.0484 1782900.4680 323306.2163 348519.8359 300582.6038 2242809.3280 368059.6155 3474730.8630 S-Adenosylmethionine 847105.5779 1517845.0300 587264.4293 763720.3106 683953.9504 761515.4241 1045247.8220 1306849.2600 827014.6544 1012493.6590 875954.1657 1305998.4980 S-Carboxymethyl-L-cysteine 440326.0023 504969.8434 420442.0633 1206738.5190 707775.2008 822035.0578 604822.1995 660153.1700 310773.3963 1001137.7000 1239091.2340 1778182.3290 Sebacic acid 5480981.5460 4706085.9540 6493700.8960 5740290.6290 10992315.7800 14300690.0800 4157628.3030 4057183.7800 4379765.2470 2430381.1460 2217329.7870 2276515.6040 Sphingosine 217664295.7000 810355820.5000 136932138.1000 126299376.4000 282031365.4000 106581372.0000 41867531.0600 220412505.8000 99486461.5900 260395387.4000 190063459.7000 148160148.4000 Stachydrine 6307073.7940 96107791.3800 28234977.3700 94677017.4900 94877319.6900 92309561.1500 10333113.5300 21435303.5800 12331755.7000 24982827.4300 15901533.4500 39890710.4100 Stachyose 929676.0630 2982956.7230 416228.5771 2010176.0850 3312874.6550 3991891.2510 275765.7376 287519.8893 242631.7441 261053.6940 285754.2163 402751.0894 Stearic acid 495451488.9000 622266841.3000 523141624.9000 370570018.7000 378013322.9000 460234248.2000 538568044.1000 519364834.7000 401218250.6000 450923677.8000 436439478.3000 590051276.7000 Succinic acid 63757219.4600 146048492.8000 35410097.6400 150046003.1000 149668134.1000 91480857.0800 95806181.1500 215875355.8000 61736007.2700 180246122.3000 159973240.0000 192266514.2000 Taurine 145129865.6000 749055386.9000 488169756.7000 734303532.5000 627776930.4000 656653070.3000 190790982.0000 365409273.0000 75208974.7600 344565167.1000 242147688.9000 348575602.7000 Tetracosanoic acid 23458795.4000 27569866.1700 31015500.1800 20830029.6600 18338089.8900 20557434.1900 28895644.8500 22766499.0000 21389327.8500 19858990.4900 20545423.8500 27176531.6500 Theobromine 2883092.5490 7250655.7770 1628754.3290 4282478.0690 7910449.0310 8129026.9580 449551.2451 848463.9936 62512.8039 85106.4659 272279.2312 81308.6275 Theophylline 4895935.9770 8317172.4950 4288754.0480 11320896.5900 14486471.1200 14676802.1400 27311665.5900 45321058.0700 28878434.1100 42254893.2600 37667889.0500 59472656.5100 Thiamine 181538226.6000 287589674.3000 199097801.1000 300047416.7000 491578703.9000 390373232.0000 234402218.0000 746606989.2000 238413497.4000 717312859.3000 359962739.3000 450094553.8000 trans-Cinnamic acid 33393725.2100 37143743.8700 31327457.5800 55194581.6800 46844302.8300 56170294.7400 59174847.3500 80857643.1400 77332947.4000 72720278.0200 64670002.5500 97249886.5100 Trehalose 8142428.1130 3516116.1870 5201278.3490 5547854.3650 5322587.7250 6614448.0810 6566029.2720 6760449.4320 6720156.4110 9190200.4860 8332977.8790 14783548.0800 Tributylamine 43614050.4100 45841390.4600 52985311.8100 41728697.2900 52574248.0800 47398534.0500 43923302.6600 52661377.8700 54476492.5100 47565985.9900 53993622.3300 53714674.1100 Tricosanoic acid 8459207.2590 9788519.3700 10634369.8700 7316989.1470 6553020.3660 7705081.8700 9176790.5530 8086211.6910 7011701.6840 7339413.0000 7025371.8240 9994000.2160 Tridecanoic acid 19236477.7100 22729270.1000 27000484.1100 15258727.4700 15481177.7900 16146786.9000 19294602.0600 12836107.0700 8558867.7170 11492221.1300 4702161.0540 7453207.8210 Trigonelline 2222179.9850 4004340.6680 1481800.1010 6162879.0520 6970211.3730 5091881.1330 2132626.0020 2227898.4160 2354047.7280 7050909.6880 6413045.6970 6979310.6010 Tropine 28041681.2900 28095028.7200 27081380.0400 26207187.8700 27735387.6900 33869137.2900 26304797.7400 29189407.6300 30811611.0300 25945539.6500 28447254.8500 33851243.2400 Tyrosine methylester 62560909.6400 52816334.7400 44926902.9600 62299386.7900 93713319.6800 96779567.1200 84992037.0700 133450853.2000 168254461.1000 68741152.0600 111793636.9000 103301443.7000 Undecanoic acid 13347116.5000 10513545.7700 12892551.0400 9543345.2830 8588847.1640 9497775.8740 14749189.0500 12112843.4800 8493021.7320 7344134.0150 7412638.8880 17729803.8700 Uracil 15488457.0000 40928398.9100 27112522.7600 46809415.1000 32215424.2100 99758054.1700 12949365.6600 49230549.5400 11287477.6700 60572170.1800 59360781.4900 50455746.1500 Ureidopropionic acid 15814912.0900 7477879.7490 3466326.8400 12475915.7800 8965152.6910 12203221.7900 15714696.7000 16640763.3700 18059637.1400 11507994.3000 16039511.3700 17450319.1900 Uridine 1575259.2220 3347016.0710 1427835.8830 5171057.2350 4610583.4350 10274014.6200 3464271.8270 5666420.6450 1656673.8860 6336256.4960 5444154.5050 12470930.9000 Uridine 5^-diphosphate 666368.9817 640321.6138 656584.1282 362984.2544 190541.2327 424767.9096 2963649.9960 3362744.7400 2144102.7390 2333118.8750 857089.6540 2228340.5110 Uridine 5^-monophosphate 12105464.2100 47454088.9600 17957125.1200 58844393.3900 59024219.2800 50358388.6600 17017339.6000 47819324.8400 10423821.3500 45716836.3000 39880102.4500 38257160.5600 Uridine diphosphate glucose 5895926.5220 31215213.9600 12659258.4900 32548460.5700 28367881.1700 23670379.0400 10673199.3800 30384247.8700 7437034.4630 30736132.2200 26671583.2900 22466436.4300 Uridine diphosphate glucuronic acid 755759.3686 1985440.9200 1728608.3250 2452234.3620 3205569.6290 2102147.9250 1244013.1200 1970845.6070 537011.1564 3048468.7550 2734476.5600 2421012.4300 Uridine diphosphate-N-acetylglucosamine 3666972.8190 11009814.4700 5136591.7020 14523452.2600 8794615.9450 9362917.8480 7640646.3330 13913465.8900 3922013.6820 13894798.6200 11323571.4100 10792219.4900 Uridine triphosphate 155918.6759 1238822.5960 436043.0898 2637898.8750 1374817.8120 1121660.5220 383506.8328 848467.4736 152505.0580 2197758.5130 1591491.7260 871512.7574 Urocanic acid 18636466.1400 20522479.6100 11857345.0800 7987592.6640 7264276.0660 16621737.7600 8504733.4670 14095252.8300 8338193.2330 11487849.2700 9105865.5780 16917837.2500 Valeric acid 11089694.5100 14412580.3700 13434008.3500 16401582.2600 8469836.7910 9541319.0090 56790185.2500 92586918.8900 68967348.7700 94415462.1900 95745722.2100 203876263.8000 Xanthine 899209.8481 6221478.1450 2986759.3250 12962669.2800 16512805.3800 63629233.3800 814499.8116 1052802.4050 818647.1415 2054208.5620 4525782.9530 4432900.6270 Xanthosine 190377.7823 1274466.8670 621506.3498 3052842.4380 3969858.7190 14528467.6400 87513.2388 126158.3660 80973.6625 454815.8493 1102890.7170 1455058.3940 Xanthylic acid 996845.1684 8510264.8500 2284374.5980 5017353.5610 8859733.1620 7454371.1560 668396.5649 1776402.5110 307569.4447 3061059.6560 2985144.1280 4199118.0510 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 11,12-EpETrE 5353269 C14770 16-Hydroxy hexadecanoic acid 7058075 C18218 1-Methylhistidine 92105 C01152 2-Aminobenzoic acid 227 C00108 2-Aminonaphthalene 7057 C02227 2-Keto-3-deoxy-D-gluconic acid 194024 C01216 2-Methylhippuric acid 91637 C01586 3-(2-hydroxyphenyl)prop-2-enoic acid 637540 C01772 3-(2-Hydroxyphenyl)propanoic acid 873 C01198 3,4-Dihydroxyhydrocinnamic acid 348154 C10447 3-(4-Methoxyphenyl)-2-propenal 641294 C10475 3,5,5-Trimethyl-2-cyclohexen-1-one 6544 C14743 3-Aminoisobutanoic acid 64956 C05145 3-Hydroxyanthranilic acid 86 C00632 3-Hydroxyglutaric acid 181976 NA 3-Hydroxymethylglutaric acid 1662 C03761 3-Methylhistamine 69520 NA 3-Methylindole 6736 C08313 3-Nitrotyrosine 65124 NA 3-Oxoalanine 29 NA 3-Phosphoglyceric acid 724 C00597 3-Sulfinoalanine 1549098 C00606 4,5-Dihydroorotic acid 648 C00337 4a-Carbinolamine tetrahydrobiopterin 135398653 C00268 4-Acetamidobutanoic acid 18189 C02946 4-Guanidinobutanoic acid 500 C01035 4-Hydroxycoumarin 54682930 C02646 4-Hydroxyproline 5810 C01157 4-Oxoproline C01877 4-Pyridoxic acid 6723 C00847 4-Trimethylammoniobutanoic acid 134 C01181 5-(2-Hydroxyethyl)-4-methylthiazole 1136 C04294 5-Aminolevulinic acid 137 C00430 5-Aminopentanoic acid 138 C00431 5-Hydroxyindoleacetic acid 1826 C05635 5-Hydroxy-L-tryptophan 439280 C00643 5-Hydroxymethyluracil 78168 C03088 5-Methoxyindoleacetate 18986 C05660 5'-Methylthioadenosine 439176 C00170 5-Thymidylic acid 9700 C00364 8-Hydroxyquinoline NA 9-OxoODE 9839084 C14766 Acetylcysteine 12035 C06809 Acetylglycine 10972 NA Adenine 190 C00147 Adenosine 60961 C00212 Adenosine monophosphate 6083 C00020 Adenosine triphosphate 5957 C00002 ADP 6022 C00008 Allantoin 204 C01551 All-trans-retinoic acid 444795 C00777 Arachidic acid 10467 C06425 Argininosuccinic acid 16950 C03406 Asymmetric dimethylarginine 123831 C03626 Behenic acid 8215 C08281 Benzoic acid 243 C00539 Beta-Carboline 64961 C20157 Betaine 247 C00719 Biotin 171548 C00120 Bis(2-ethylhexyl)adipate NA BIS(2-ETHYLHEXYL)PHTHALATE 8343 NA Bis(2-ethylhexyl) terephthalate NA Caffeine 2519 C07481 Calcitriol 5280453 C01673 Capric acid 2969 C01571 Caproic acid 8892 C01585 Caprylic acid 379 C06423 Carnosine 439224 C00386 Catechin 9064 C06562 CDP-Ethanolamine 123727 C00570 Chalcone 637760 C15589 Cholecalciferol 5280795 C05443 Cholic acid 221493 C00695 Cinnamyl alcohol 5280511 C02394 cis-4-Hydroxy-D-proline 440014 C03440 cis,cis-Muconic acid 5280518 C02480 Citicoline 13804 C00307 Citraconic acid 643798 C02226 Citric acid 311 C00158 Coumarin 323 C05851 Creatine 586 C00300 Creatinine 588 C00791 Cuminaldehyde 326 C06577 Cyclic ADP-ribose 583439 NA Cyclic GMP 24316 C00942 Cysteic acid 25701 C00506 Cysteine-S-sulfate 115015 C05824 Cytidine monophosphate 6131 C00055 Cytosine 597 C00380 Deoxyadenosine 13730 C00559 Deoxyuridine 13712 C00526 D-Glucose 5793 C00221 D-Lysine 57449 C00739 D-Maltose 10991489 C00208 Dodecanoic acid 3893 C02679 Dodecanoylcarnitine 168381 NA Dopamine 681 C03758 D-Ribose 5-phosphate 440101 C00117 D-Sedoheptulose 7-phosphate 92042786 C05382 D-Tryptophan 9060 C00525 Ecgonine 443003 C10858 Epsilon-caprolactam 7768 C06593 Erucamide 5365371 NA Erucic acid 5281116 C08316 FAD 643975 C00016 Folic acid 6037 C00504 Fructose 1,6-bisphosphate 10267 C05378 Fructose 6-phosphate 69507 C00085 Galactose 1-phosphate 123912 C00446 Galactosylsphingosine 5280458 C01747 gamma-Glutamylglutamic acid 92865 C05282 Gluconic acid 10690 C00257 Glucosamine 439213 C00329 Glutarylcarnitine 71317118 NA Glyceraldehyde 751 C02154 Glyceric acid 439194 C00258 Glycerol 3-phosphate 439162 C00093 Glycine 750 C00037 Glycocholic acid 23617285 C01921 Guanidoacetic acid 763 C00581 Guanine 764 C00242 Guanosine 6802 C00387 Guanosine diphosphate 8977 C00035 Guanosine monophosphate 6804 C00144 Guanosine triphosphate 6830 C00044 Heptadecanoic acid 10465 NA Hypoxanthine 790 C00262 Indole 798 C00463 Indoleacrylic acid 5375048 NA Inosine 6021 C00294 Inosinic acid 8582 C00130 Isoquinoline 8405 C06323 Kanosamine 14357 C12212 Ketoleucine 70 C00233 L-Acetylcarnitine 7045767 C02571 L-Alanine 5950 C00041 L-Allothreonine 99289 C05519 L-Arginine 6322 C00062 L-Asparagine 6267 C00152 L-Aspartic acid 5960 C00049 L-Carnitine 10917 C00318 L-Cystine 67678 C00491 L-Dopa 6047 C00355 L-Glutamic acid 33032 C00025 L-Glutamine 5961 C00064 L-Histidine 6274 C00135 L-Homoserine 12647 C00263 Linoleic acid 5280450 C01595 Lithocholic acid 9903 C17658 L-Kynurenine 161166 C00328 L-Lactic acid 107689 C00186 L-Leucine 6106 C00123 L-Lysine 5962 C00047 L-Malic acid 222656 C00149 L-Norleucine 21236 C01933 L-Palmitoylcarnitine 11953816 C02990 L-Phenylalanine 6140 C00079 L-Proline 145742 C00148 L-Serine 5951 C00065 L-Tryptophan 6305 C00078 Lumichrome C01727 L-Valine 6287 C00183 Maleic acid 444266 C01384 Mannitol 6251 C00392 Methyl jasmonate 5367719 C11512 MG(18:0/0:0/0:0) 15560610 NA MG(18:1(9Z)/0:0/0:0) 12178130 NA Myristic acid 11005 C06424 N1-Acetylspermine 916 C02567 N6-(delta2-Isopentenyl)-adenine C04083 N-a-Acetyl-L-arginine 67427 NA N-Acetylglutamic acid 70914 C00624 N-Acetylhistamine 69602 C05135 N-Acetyl-L-alanine 88064 NA N-Acetyl-L-phenylalanine 74839 C03519 N-Acetyl-L-tyrosine 68310 C01657 N-Acetylmethionine 6180 C02712 N-Acetylneuraminate 3568 C00270 N-Acetylneuraminic acid 445063 C19910 N-Acetylornithine 439232 C00437 N-Acetylproline 66141 NA N-Acetylserine 65249 NA NADH 5893 C00003 NADPH 5886 C00006 Neocnidilide 5018391 C17002 Nervonic acid 5281120 C08323 Niacinamide 936 C00153 Norvaline 439575 C01799 N-palmitoyl-phosphoethanolamine 131769777 NA Octadecanamide 31292 C13846 Oleamide 5283387 C19670 Oleic acid 445639 C00712 O-Phosphoethanolamine 1015 C00346 Ophthalmic acid 7018721 C21016 Ornithine 6262 C00077 Oxidized glutathione 65359 C00127 Palmitic acid 985 C00249 Palmitic amide 69421 NA p-Aminobenzoic acid 978 C00568 Pantothenic acid 6613 C00864 Paraxanthine 4687 C13747 PC(16:0/16:0) 452110 C00157 Pelargonic acid 8158 C01601 Pentadecanoic acid 13849 C16537 Petroselinic acid 5461010 C08363 Phenylpyruvic acid 997 C00166 Phosphoenolpyruvic acid 1005 C00074 Phosphorylcholine 1014 C00588 Phosphoserine 68841 C01005 Picolinic acid 1018 C10164 Pipecolic acid 849 C00408 Propionylcarnitine 107738 C03017 Prostaglandin E1 5280723 C04741 Pterin 73000 C00715 Pyridoxal 5'-phosphate 1051 C00018 Pyridoxine 1054 C00314 Pyroglutamic acid 7405 C01879 Pyruvic acid 1060 C00022 Quinaldic acid 7124 C06325 Quinolinic acid 1066 C03722 Riboflavin 493570 C00255 S-Adenosylhomocysteine 439155 C00021 S-Adenosylmethionine 34756 C00019 S-Carboxymethyl-L-cysteine 1080 NA Sebacic acid 5192 C08277 Sphingosine 5353955 C00319 Stachydrine 7016563 C10172 Stachyose 439531 C01613 Stearic acid 5281 C01530 Succinic acid 1110 C00042 Taurine 1123 C00245 Tetracosanoic acid 11197 C08320 Theobromine 5429 C07480 Theophylline 2153 C07130 Thiamine 1130 C00378 trans-Cinnamic acid 444539 C10438 Trehalose 7427 C01083 Tributylamine 7622 NA Tricosanoic acid 17085 NA Tridecanoic acid 656741 C17076 Trigonelline 5570 C01004 Tropine C00729 Tyrosine methylester 70652 C03404 Undecanoic acid 8180 C17715 Uracil 1174 C00106 Ureidopropionic acid 111 C02642 Uridine 6029 C00299 Uridine 5'-diphosphate 6031 C00015 Uridine 5'-monophosphate 6030 C00105 Uridine diphosphate glucose 8629 C00029 Uridine diphosphate glucuronic acid 17473 C00167 Uridine diphosphate-N-acetylglucosamine 445675 C00043 Uridine triphosphate 6133 C00075 Urocanic acid 736715 C00785 Valeric acid 7991 C00803 Xanthine 1188 C00385 Xanthosine 64959 C01762 Xanthylic acid 73323 C00655 METABOLITES_END #END