#METABOLOMICS WORKBENCH fattahilab_20230330_100819 DATATRACK_ID:3826 STUDY_ID:ST002540 ANALYSIS_ID:AN004185 VERSION 1 CREATED_ON 04-05-2023 #PROJECT PR:PROJECT_TITLE Deriving Schwann Cells from hPSCs Enables Disease Modeling and Drug Discovery PR:PROJECT_TITLE for Diabetic Peripheral Neuropathy PR:PROJECT_SUMMARY Schwann cells (SCs) are the major glia of the peripheral nervous system (PNS) PR:PROJECT_SUMMARY and are essential for its function. Defects in SCs are associated with many PNS PR:PROJECT_SUMMARY disorders including diabetic peripheral neuropathy (DPN), a condition affecting PR:PROJECT_SUMMARY millions of patients. We have developed a strategy for deriving SCs from human PR:PROJECT_SUMMARY pluripotent stem cells (hPSCs) which recapitulate the molecular features of PR:PROJECT_SUMMARY primary SCs and are capable of engrafting efficiently and producing myelin in PR:PROJECT_SUMMARY vitro and in injured sciatic nerves in rats. We further established an PR:PROJECT_SUMMARY hPSC-based model of DPN that revealed the selective vulnerability of human SCs PR:PROJECT_SUMMARY to hyperglycemia-induced cytotoxicity. By high-throughput screening we found PR:PROJECT_SUMMARY bupropion counteracts glucose-mediated cytotoxicity in SCs and normalizes PR:PROJECT_SUMMARY glucose-induced transcriptional and metabolic abnormalities in SCs. Treatment of PR:PROJECT_SUMMARY hyperglycemic mice with bupropion rescued sensory function, prevented SC death, PR:PROJECT_SUMMARY and counteracted myelin damage in sciatic nerves. Our retrospective analysis of PR:PROJECT_SUMMARY patient health records revealed that bupropion treatment was associated with a PR:PROJECT_SUMMARY lower incidence of neuropathy among diabetic patients that receive PR:PROJECT_SUMMARY antidepressant medications. PR:INSTITUTE University of California, San Francisco PR:DEPARTMENT Cellular Molecular Pharmacology PR:LABORATORY Fattahi PR:LAST_NAME Majd PR:FIRST_NAME Homa PR:ADDRESS 600 16th St, Genentech Hall, S576 PR:EMAIL fattahilab@gmail.com PR:PHONE (415) 476-6737 PR:DOI http://dx.doi.org/10.21228/M87D87 #STUDY ST:STUDY_TITLE Deriving Schwann Cells from hPSCs Enables Disease Modeling and Drug Discovery ST:STUDY_TITLE for Diabetic Peripheral Neuropathy ST:STUDY_SUMMARY Schwann cells (SCs) are the major glia of the peripheral nervous system (PNS) ST:STUDY_SUMMARY and are essential for its function. Defects in SCs are associated with many PNS ST:STUDY_SUMMARY disorders including diabetic peripheral neuropathy (DPN), a condition affecting ST:STUDY_SUMMARY millions of patients. We have developed a strategy for deriving SCs from human ST:STUDY_SUMMARY pluripotent stem cells (hPSCs) which recapitulate the molecular features of ST:STUDY_SUMMARY primary SCs and are capable of engrafting efficiently and producing myelin in ST:STUDY_SUMMARY vitro and in injured sciatic nerves in rats. We further established an ST:STUDY_SUMMARY hPSC-based model of DPN that revealed the selective vulnerability of human SCs ST:STUDY_SUMMARY to hyperglycemia-induced cytotoxicity. By high-throughput screening we found ST:STUDY_SUMMARY bupropion counteracts glucose-mediated cytotoxicity in SCs and normalizes ST:STUDY_SUMMARY glucose-induced transcriptional and metabolic abnormalities in SCs. Treatment of ST:STUDY_SUMMARY hyperglycemic mice with bupropion rescued sensory function, prevented SC death, ST:STUDY_SUMMARY and counteracted myelin damage in sciatic nerves. Our retrospective analysis of ST:STUDY_SUMMARY patient health records revealed that bupropion treatment was associated with a ST:STUDY_SUMMARY lower incidence of neuropathy among diabetic patients that receive ST:STUDY_SUMMARY antidepressant medications. ST:INSTITUTE University of California, San Francisco ST:LAST_NAME Majd ST:FIRST_NAME Homa ST:ADDRESS 600 16th St, Genentech Hall, S576 ST:EMAIL homa.majd@gmail.com ST:PHONE (415) 476-6737 ST:SUBMIT_DATE 2023-03-30 #SUBJECT SU:SUBJECT_TYPE Cultured cells 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 HighGluc.Bup BH1_007 Treatment:HIGH GLUCOSE+BUPROPION Genotype=wildtype; RAW_FILE_NAME=171025aJKsa36_1 SUBJECT_SAMPLE_FACTORS HighGluc.Bup BH2_008 Treatment:HIGH GLUCOSE+BUPROPION Genotype=wildtype; RAW_FILE_NAME=171025aJKsa38_1 SUBJECT_SAMPLE_FACTORS HighGluc.Bup BH3_009 Treatment:HIGH GLUCOSE+BUPROPION Genotype=wildtype; RAW_FILE_NAME=171025aJKsa23_1 SUBJECT_SAMPLE_FACTORS HighGluc.Bup BH4_010 Treatment:HIGH GLUCOSE+BUPROPION Genotype=wildtype; RAW_FILE_NAME=171025aJKsa40_1 SUBJECT_SAMPLE_FACTORS HighGluc.Bup BH6_012 Treatment:HIGH GLUCOSE+BUPROPION Genotype=wildtype; RAW_FILE_NAME=171025aJKsa25_1 SUBJECT_SAMPLE_FACTORS HighGluc NTH1_019 Treatment:HIGH GLUCOSE WITHOUT DRUGS Genotype=wildtype; RAW_FILE_NAME=171025aJKsa28_1 SUBJECT_SAMPLE_FACTORS HighGluc NTH2_020 Treatment:HIGH GLUCOSE WITHOUT DRUGS Genotype=wildtype; RAW_FILE_NAME=171025aJKsa22_1 SUBJECT_SAMPLE_FACTORS HighGluc NTH3_021 Treatment:HIGH GLUCOSE WITHOUT DRUGS Genotype=wildtype; RAW_FILE_NAME=171025aJKsa27_1 SUBJECT_SAMPLE_FACTORS HighGluc NTH5_023 Treatment:HIGH GLUCOSE WITHOUT DRUGS Genotype=wildtype; RAW_FILE_NAME=171025aJKsa20_1 SUBJECT_SAMPLE_FACTORS LowGluc NT2_014 Treatment:LOW GLUCOSE WITHOUT DRUGS Genotype=wildtype; RAW_FILE_NAME=171025aJKsa24_1 SUBJECT_SAMPLE_FACTORS LowGluc NT3_015 Treatment:LOW GLUCOSE WITHOUT DRUGS Genotype=wildtype; RAW_FILE_NAME=171025aJKsa35_1 SUBJECT_SAMPLE_FACTORS LowGluc NT4_016 Treatment:LOW GLUCOSE WITHOUT DRUGS Genotype=wildtype; RAW_FILE_NAME=171025aJKsa26_1 SUBJECT_SAMPLE_FACTORS LowGluc NT5_017 Treatment:LOW GLUCOSE WITHOUT DRUGS Genotype=wildtype; RAW_FILE_NAME=171025aJKsa19_1 SUBJECT_SAMPLE_FACTORS LowGluc NT6_018 Treatment:LOW GLUCOSE WITHOUT DRUGS Genotype=wildtype; RAW_FILE_NAME=171025aJKsa31_1 #COLLECTION CO:COLLECTION_SUMMARY hPSC-Schwann cells were treated with 5mM and 30mM glucose for 72 h and harvested CO:COLLECTION_SUMMARY for metabolomics analysis. CO:COLLECTION_PROTOCOL_FILENAME majd-et-al-csc-protocol.pdf CO:SAMPLE_TYPE iPSC cells #TREATMENT TR:TREATMENT_SUMMARY Cells were treated with/without 30 mM glucose with/without bupropion TR:TREATMENT_SUMMARY hydrochloride. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen total cell pellets from at least three biological repeats were submitted SP:SAMPLEPREP_SUMMARY to the West Coast Metabolomics Center at the University of California, Davis. SP:SAMPLEPREP_SUMMARY Agilent 7890C with Leco Pegasus HT was used for the study. Samples extracted SP:SAMPLEPREP_SUMMARY using 1mL of 3:3:2 ACN:IPA:H2O (v/v/v). Half of the sample was dried to SP:SAMPLEPREP_SUMMARY completeness and then derivatized using 10 uL of 40 mg/mL of Methoxyamine in SP:SAMPLEPREP_SUMMARY pyridine. They were shaken at 30C for 1.5 hours. Then 91 uL of MSTFA + FAMEs to SP:SAMPLEPREP_SUMMARY each sample and they were shaken at 37C for 0.5 hours to finish derivatization. SP:SAMPLEPREP_SUMMARY Samples were then vialed, capped, and injected onto the instrument. A 7890C GC SP:SAMPLEPREP_SUMMARY was used coupled with a LECO TOF. 0.5 uL of derivatized sample was injected SP:SAMPLEPREP_SUMMARY using a splitless method onto a RESTEK RTX-5SIL MS column with an Intergra-Guard SP:SAMPLEPREP_SUMMARY at 275C with a helium flow of 1 mL/min. The GC oven was set to hold at 50C for 1 SP:SAMPLEPREP_SUMMARY min then ramped to 20C/min to 330C and then held for 5 min. The transfer line SP:SAMPLEPREP_SUMMARY was set to 280C while the EI ion source was set to 250C. The Mass spec SP:SAMPLEPREP_SUMMARY parameters collect data from 85m/z to 500m/z at an acquisition rate of 17 SP:SAMPLEPREP_SUMMARY spectra/sec. SP:SAMPLEPREP_PROTOCOL_FILENAME majd-et-al-csc-protocol.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Column name: Restek corporation Rtx-5Sil MS (30 m length x 0.25 mm internal CH:CHROMATOGRAPHY_SUMMARY diameter with 0.25 μm film made of 95% dimethyl/5%diphenylpolysiloxane) CH:METHODS_FILENAME majd-et-al-csc-protocol.pdf CH:INSTRUMENT_NAME Agilent 7890C with Leco Pegasus HT CH:COLUMN_NAME Restek Rtx-5Sil (30m x 0.25mm,0.25um) CH:COLUMN_TEMPERATURE The GC oven was set to hold at 50C for 1 min then ramped to 20C/min to 330C and CH:COLUMN_TEMPERATURE then held for 5 min CH:FLOW_GRADIENT helium flow CH:FLOW_RATE 1 mL/min CH:SOLVENT_A 1mL of 3:3:2 ACN:IPA:H2O (v/v/v) CH:SOLVENT_B 10 uL of 40 mg/mL of Methoxyamine in pyridine then Then 91 uL of MSTFA + FAMEs CH:CHROMATOGRAPHY_TYPE GC #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE majd-et-al-csc-protocol.pdf #MS MS:INSTRUMENT_NAME Agilent 7890C MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:MS_COMMENTS N/A. We performed the experiment at UC Davic Metabolomics Core facility. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples BH1_007 BH2_008 BH3_009 BH4_010 BH6_012 NTH1_019 NTH2_020 NTH3_021 NTH5_023 NT2_014 NT3_015 NT4_016 NT5_017 NT6_018 Factors Treatment:HIGH GLUCOSE+BUPROPION Treatment:HIGH GLUCOSE+BUPROPION Treatment:HIGH GLUCOSE+BUPROPION Treatment:HIGH GLUCOSE+BUPROPION Treatment:HIGH GLUCOSE+BUPROPION Treatment:HIGH GLUCOSE WITHOUT DRUGS Treatment:HIGH GLUCOSE WITHOUT DRUGS Treatment:HIGH GLUCOSE WITHOUT DRUGS Treatment:HIGH GLUCOSE WITHOUT DRUGS Treatment:LOW GLUCOSE WITHOUT DRUGS Treatment:LOW GLUCOSE WITHOUT DRUGS Treatment:LOW GLUCOSE WITHOUT DRUGS Treatment:LOW GLUCOSE WITHOUT DRUGS Treatment:LOW GLUCOSE WITHOUT DRUGS "1_2_4-benzenetriol" 2129.0000 1184.0000 461.0000 149.0000 444.0000 902.0000 314.0000 553.0000 117.0000 430.0000 1911.0000 554.0000 138.0000 2567.0000 "1_3_5-trimethylcyanuric acid" 32026.0000 24536.0000 25706.0000 34951.0000 31241.0000 25965.0000 22553.0000 27390.0000 24358.0000 14551.0000 23925.0000 26931.0000 23708.0000 23140.0000 1-monoheptadecanoyl glyceride NIST 1555.0000 1009.0000 2025.0000 1264.0000 3589.0000 1365.0000 641.0000 998.0000 577.0000 254.0000 505.0000 2083.0000 2105.0000 872.0000 2-hydroxyglutaric acid 646.0000 493.0000 289.0000 735.0000 499.0000 390.0000 479.0000 481.0000 1654.0000 251.0000 378.0000 464.0000 583.0000 482.0000 2-ketoisocaproic acid 2361.0000 2060.0000 2075.0000 3641.0000 2488.0000 1649.0000 2320.0000 1642.0000 2590.0000 2338.0000 2301.0000 2438.0000 2760.0000 3267.0000 3-aminoisobutyric acid 939.0000 595.0000 955.0000 1085.0000 1995.0000 379.0000 406.0000 766.0000 338.0000 64.0000 231.0000 708.0000 415.0000 333.0000 3-phosphoglycerate 1513.0000 1590.0000 703.0000 1538.0000 1327.0000 197.0000 275.0000 350.0000 204.0000 575.0000 444.0000 218.0000 44.0000 703.0000 4-hydroxybutyric acid 7729.0000 7982.0000 5548.0000 12323.0000 6727.0000 3396.0000 5323.0000 6667.0000 4771.0000 3249.0000 6781.0000 6047.0000 4496.0000 5949.0000 5-aminovaleric acid 233.0000 349.0000 331.0000 575.0000 223.0000 1760.0000 1539.0000 2285.0000 2416.0000 237.0000 1545.0000 217.0000 357.0000 1421.0000 adenine 1074.0000 1066.0000 1317.0000 1105.0000 1039.0000 1083.0000 1101.0000 935.0000 1420.0000 851.0000 1075.0000 1362.0000 1114.0000 877.0000 adenosine-5-monophosphate 3508.0000 3277.0000 4515.0000 5173.0000 3908.0000 4326.0000 5133.0000 13104.0000 5150.0000 4498.0000 2724.0000 5956.0000 3044.0000 3652.0000 alanine 73034.0000 86477.0000 129956.0000 88081.0000 105471.0000 107045.0000 102768.0000 87860.0000 105119.0000 170204.0000 60077.0000 118556.0000 156137.0000 122156.0000 alpha-ketoglutarate 3301.0000 2897.0000 2892.0000 3326.0000 1874.0000 2082.0000 2220.0000 2435.0000 2621.0000 2882.0000 2201.0000 1703.0000 2142.0000 2180.0000 arachidic acid 1946.0000 2251.0000 3789.0000 2439.0000 3827.0000 2554.0000 2009.0000 2990.0000 3810.0000 1127.0000 2634.0000 2872.0000 2770.0000 2829.0000 asparagine 14003.0000 14272.0000 14614.0000 7643.0000 11653.0000 9720.0000 11124.0000 9705.0000 10540.0000 17214.0000 9198.0000 11246.0000 12241.0000 3722.0000 aspartic acid 70671.0000 65324.0000 119738.0000 61844.0000 99400.0000 91466.0000 95470.0000 82136.0000 98628.0000 119416.0000 93947.0000 76763.0000 89513.0000 94455.0000 benzoic acid 8500.0000 8153.0000 7694.0000 10073.0000 8393.0000 6199.0000 5351.0000 7259.0000 7161.0000 3330.0000 3299.0000 7334.0000 8991.0000 5594.0000 beta-alanine 14568.0000 7868.0000 17681.0000 13131.0000 29918.0000 10036.0000 9972.0000 13419.0000 8695.0000 4922.0000 5708.0000 13840.0000 8047.0000 7758.0000 capric acid 1182.0000 1026.0000 1511.0000 1701.0000 1258.0000 650.0000 600.0000 826.0000 797.0000 587.0000 787.0000 1346.0000 1220.0000 819.0000 cholesterol 6010.0000 2026.0000 5934.0000 3634.0000 17183.0000 2966.0000 1110.0000 2755.0000 2526.0000 413.0000 1218.0000 5558.0000 2422.0000 1399.0000 citric acid 20357.0000 41111.0000 15458.0000 24378.0000 16602.0000 14309.0000 15612.0000 16213.0000 18876.0000 18453.0000 25556.0000 31613.0000 25543.0000 22404.0000 cysteine 200.0000 888.0000 960.0000 75.0000 3094.0000 2334.0000 1889.0000 652.0000 829.0000 7169.0000 3510.0000 1970.0000 241.0000 168.0000 fructose 3632.0000 4889.0000 2948.0000 3097.0000 2700.0000 3563.0000 3277.0000 2559.0000 3535.0000 3188.0000 473.0000 528.0000 588.0000 467.0000 fumaric acid 9234.0000 8610.0000 9402.0000 11601.0000 6964.0000 6487.0000 6978.0000 7990.0000 7999.0000 7056.0000 6730.0000 6065.0000 4123.0000 6226.0000 glucose 251013.0000 338748.0000 227543.0000 224262.0000 146812.0000 322389.0000 358518.0000 328574.0000 311089.0000 22770.0000 15466.0000 4275.0000 11540.0000 15494.0000 glucose-1-phosphate 12293.0000 7408.0000 9089.0000 12282.0000 5357.0000 10887.0000 11147.0000 10749.0000 15323.0000 11181.0000 11003.0000 8583.0000 8560.0000 11020.0000 glucose-6-phosphate 978.0000 966.0000 1309.0000 1276.0000 1038.0000 365.0000 536.0000 755.0000 723.0000 55.0000 66.0000 199.0000 65.0000 171.0000 glutamic acid 268999.0000 190433.0000 306708.0000 271329.0000 261897.0000 167689.0000 198044.0000 209427.0000 228496.0000 238681.0000 191677.0000 323742.0000 218018.0000 211842.0000 glutamine 69231.0000 69402.0000 286353.0000 17491.0000 892437.0000 110627.0000 110553.0000 125622.0000 44694.0000 286215.0000 38307.0000 175243.0000 18216.0000 19324.0000 glyceric acid 1418.0000 1766.0000 1906.0000 1072.0000 1256.0000 1629.0000 1664.0000 1726.0000 1606.0000 1290.0000 1545.0000 1638.0000 1791.0000 1395.0000 glycerol-alpha-phosphate 5235.0000 4007.0000 1269.0000 2823.0000 1209.0000 580.0000 464.0000 751.0000 182.0000 1867.0000 2739.0000 1232.0000 87.0000 433.0000 glycine 56342.0000 54184.0000 149784.0000 44913.0000 35617.0000 75196.0000 74614.0000 68480.0000 69160.0000 61961.0000 64944.0000 86027.0000 87258.0000 65521.0000 glycolic acid 1524.0000 2723.0000 2288.0000 1506.0000 2054.0000 2657.0000 2463.0000 3090.0000 2793.0000 1059.0000 1434.0000 2176.0000 1740.0000 2220.0000 heptadecanoic acid 2632.0000 3857.0000 2567.0000 3422.0000 4476.0000 1079.0000 2320.0000 3282.0000 3220.0000 1776.0000 942.0000 3721.0000 3387.0000 3604.0000 hexadecane 13844.0000 8169.0000 17952.0000 10332.0000 15959.0000 10914.0000 9296.0000 19944.0000 6940.0000 14239.0000 13464.0000 12428.0000 8261.0000 18930.0000 hydroxycarbamate NIST 17840.0000 17003.0000 18030.0000 20521.0000 16131.0000 11244.0000 10124.0000 12071.0000 9861.0000 7252.0000 10444.0000 10897.0000 10156.0000 8117.0000 hydroxylamine 1113733.0000 1190534.0000 1134180.0000 663942.0000 1507204.0000 1153993.0000 1013738.0000 1190448.0000 986055.0000 486172.0000 452260.0000 1341776.0000 907682.0000 554673.0000 hypoxanthine 4066.0000 6366.0000 10652.0000 1366.0000 11115.0000 15923.0000 21229.0000 18027.0000 18263.0000 27747.0000 25002.0000 15101.0000 20267.0000 14534.0000 inosine 1545.0000 2987.0000 2271.0000 620.0000 1444.0000 1986.0000 2799.0000 2986.0000 2916.0000 2777.0000 2040.0000 1229.0000 2077.0000 2364.0000 isoleucine 127950.0000 138180.0000 141432.0000 101409.0000 155183.0000 188588.0000 198162.0000 156332.0000 182168.0000 224929.0000 145311.0000 165043.0000 224576.0000 189802.0000 isoribose 613.0000 473.0000 607.0000 1705.0000 246.0000 423.0000 448.0000 726.0000 393.0000 408.0000 692.0000 543.0000 772.0000 622.0000 lactamide 1504.0000 1041.0000 1518.0000 2058.0000 1356.0000 234.0000 1916.0000 1904.0000 1816.0000 1549.0000 2092.0000 1565.0000 1820.0000 2407.0000 lactic acid 411634.0000 576555.0000 405742.0000 508454.0000 395063.0000 613732.0000 614252.0000 572057.0000 577161.0000 562928.0000 688676.0000 342672.0000 680703.0000 676269.0000 lauric acid 7074.0000 5964.0000 4635.0000 1831.0000 5602.0000 4077.0000 6608.0000 4784.0000 3946.0000 3209.0000 4636.0000 8323.0000 8123.0000 3343.0000 leucine 77329.0000 99977.0000 119642.0000 81866.0000 148851.0000 93365.0000 166986.0000 99068.0000 204786.0000 168647.0000 98639.0000 112692.0000 242964.0000 173866.0000 levoglucosan 4222.0000 2970.0000 2042.0000 3402.0000 1396.0000 1742.0000 2040.0000 2104.0000 2456.0000 1568.0000 5466.0000 1487.0000 1636.0000 6908.0000 lysine 13647.0000 12481.0000 77118.0000 11612.0000 83280.0000 38768.0000 39083.0000 38647.0000 38977.0000 26645.0000 25492.0000 25022.0000 31459.0000 24082.0000 malic acid 16869.0000 17095.0000 17083.0000 18905.0000 14014.0000 11283.0000 12216.0000 13455.0000 13906.0000 12435.0000 11323.0000 10894.0000 12837.0000 11579.0000 mannose 1203.0000 1737.0000 1071.0000 1230.0000 1118.0000 1493.0000 1487.0000 1643.0000 740.0000 853.0000 749.0000 553.0000 873.0000 570.0000 methanolphosphate 20389.0000 12327.0000 12488.0000 7864.0000 66959.0000 4652.0000 21101.0000 29497.0000 16954.0000 8728.0000 9910.0000 5441.0000 31195.0000 11969.0000 methionine 6901.0000 5359.0000 13142.0000 4247.0000 12264.0000 14084.0000 13938.0000 13417.0000 15423.0000 20042.0000 12295.0000 10337.0000 16988.0000 15868.0000 myo-inositol 89447.0000 79957.0000 62685.0000 83081.0000 55339.0000 47655.0000 61994.0000 60264.0000 70749.0000 53140.0000 56110.0000 55515.0000 52196.0000 56002.0000 myristic acid 1594.0000 1747.0000 1782.0000 1200.0000 1698.0000 1283.0000 566.0000 1511.0000 1316.0000 814.0000 1237.0000 1794.0000 1612.0000 1394.0000 N-acetylaspartic acid 1722.0000 1419.0000 1490.0000 1523.0000 1026.0000 812.0000 935.0000 878.0000 1127.0000 1041.0000 1203.0000 1237.0000 1466.0000 1192.0000 N-acetylglutamate 1084.0000 971.0000 835.0000 1284.0000 659.0000 351.0000 639.0000 864.0000 940.0000 733.0000 943.0000 187.0000 172.0000 535.0000 nicotinamide 3377.0000 3486.0000 3688.0000 3396.0000 2923.0000 6627.0000 7239.0000 6845.0000 7041.0000 8750.0000 7675.0000 6183.0000 6126.0000 7113.0000 ornithine 4328.0000 5448.0000 4471.0000 5431.0000 5760.0000 3342.0000 3603.0000 3452.0000 3276.0000 5024.0000 4855.0000 6914.0000 6349.0000 5891.0000 oxalic acid 716.0000 1304.0000 891.0000 947.0000 695.0000 1598.0000 1312.0000 1340.0000 1287.0000 885.0000 1323.0000 1169.0000 1883.0000 1802.0000 oxoproline 3144661.0000 3064797.0000 2478850.0000 3102778.0000 1660721.0000 2946015.0000 2999379.0000 2714999.0000 3203279.0000 4432867.0000 4298476.0000 3039475.0000 4066176.0000 3946395.0000 palmitic acid 59551.0000 54050.0000 56719.0000 60114.0000 67026.0000 43256.0000 34114.0000 46083.0000 40799.0000 25481.0000 43538.0000 54939.0000 36718.0000 60323.0000 pantothenic acid 6281.0000 6261.0000 5111.0000 5701.0000 4123.0000 4197.0000 4001.0000 5067.0000 5543.0000 6344.0000 5623.0000 4592.0000 6119.0000 5650.0000 pelargonic acid 32164.0000 20600.0000 26088.0000 34382.0000 15881.0000 8583.0000 23215.0000 18095.0000 17221.0000 7704.0000 17423.0000 22875.0000 27199.0000 6806.0000 pentadecanoic acid 8448.0000 10325.0000 8728.0000 7319.0000 6808.0000 8634.0000 9385.0000 9669.0000 8967.0000 2011.0000 2726.0000 3043.0000 3170.0000 2219.0000 phenylalanine 22434.0000 31004.0000 30346.0000 28610.0000 25540.0000 36013.0000 38452.0000 32817.0000 35859.0000 51613.0000 45262.0000 30694.0000 44866.0000 41978.0000 phosphate 2367994.0000 2170937.0000 2435334.0000 2827379.0000 2447990.0000 2149387.0000 2031298.0000 2297270.0000 1939394.0000 1312246.0000 1886915.0000 2190178.0000 1210647.0000 1752157.0000 putrescine 41065.0000 33924.0000 36975.0000 29808.0000 33971.0000 6193.0000 11647.0000 16624.0000 7072.0000 20393.0000 2168.0000 27633.0000 7441.0000 4260.0000 pyrophosphate 66902.0000 62907.0000 13658.0000 68348.0000 46500.0000 28606.0000 31820.0000 42535.0000 43722.0000 26408.0000 47361.0000 49637.0000 12125.0000 44393.0000 pyruvic acid 13342.0000 27394.0000 7860.0000 21611.0000 7579.0000 32599.0000 35534.0000 28266.0000 26837.0000 13292.0000 2309.0000 11200.0000 22088.0000 30351.0000 ribitol 1100.0000 823.0000 627.0000 1043.0000 743.0000 593.0000 770.0000 918.0000 729.0000 556.0000 899.0000 410.0000 462.0000 824.0000 ribonic acid 534.0000 603.0000 432.0000 537.0000 345.0000 581.0000 715.0000 576.0000 754.0000 333.0000 234.0000 520.0000 737.0000 553.0000 serine 11076.0000 11025.0000 28125.0000 10646.0000 17498.0000 24167.0000 23483.0000 3882.0000 23325.0000 31258.0000 18108.0000 17519.0000 21865.0000 16197.0000 sorbitol 7778.0000 8572.0000 6319.0000 8370.0000 4410.0000 3648.0000 6988.0000 9360.0000 6788.0000 687.0000 849.0000 560.0000 1075.0000 948.0000 stearic acid 276560.0000 279520.0000 315920.0000 308468.0000 353086.0000 234157.0000 171210.0000 253931.0000 217641.0000 135121.0000 227522.0000 292361.0000 210750.0000 377828.0000 succinic acid 1787.0000 2057.0000 2284.0000 1647.0000 1544.0000 1552.0000 1660.0000 1711.0000 1203.0000 1378.0000 1743.0000 2772.0000 2836.0000 1607.0000 sucrose 992.0000 372.0000 1050.0000 601.0000 645.0000 505.0000 400.0000 454.0000 319.0000 327.0000 139.0000 865.0000 633.0000 260.0000 threonic acid 2112.0000 2877.0000 1441.0000 2258.0000 1862.0000 2301.0000 3225.0000 2949.0000 3038.0000 3566.0000 3477.0000 2429.0000 3756.0000 3493.0000 threonine 2392.0000 2943.0000 6411.0000 2441.0000 4916.0000 6525.0000 6674.0000 5543.0000 6653.0000 6995.0000 3441.0000 4950.0000 5336.0000 4988.0000 tyrosine 25352.0000 26521.0000 28668.0000 22766.0000 25067.0000 26947.0000 28177.0000 19032.0000 25718.0000 33368.0000 32074.0000 21422.0000 29213.0000 29986.0000 UDP-glucuronic acid 3162.0000 2141.0000 2000.0000 3193.0000 2073.0000 1065.0000 2802.0000 2295.0000 1913.0000 388.0000 3576.0000 1911.0000 3259.0000 2761.0000 UDP-N-acetylglucosamine 2367.0000 1847.0000 2193.0000 2577.0000 1503.0000 1492.0000 1765.0000 1367.0000 2127.0000 2333.0000 2256.0000 1746.0000 1656.0000 1342.0000 urea 5243.0000 4537.0000 10606.0000 5580.0000 8273.0000 25706.0000 4250.0000 7895.0000 7584.0000 4278.0000 6105.0000 8181.0000 2887.0000 7046.0000 valine 204687.0000 216918.0000 279489.0000 232633.0000 246307.0000 406289.0000 458179.0000 385266.0000 415983.0000 430099.0000 382159.0000 341452.0000 501673.0000 425782.0000 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 "1,2,4-benzenetriol" 10787 C02814 521803 239 "1,3,5-trimethylcyanuric acid" 416269 171 1-monoheptadecanoyl glyceride NIST 107036 930489 385 2-hydroxyglutaric acid 43 C02630 506306 247 2-ketoisocaproic acid 70 C00233 310761 89 3-aminoisobutyric acid 64956 C05145 452655 248 3-phosphoglycerate 724 C00597 610734 227 4-hydroxybutyric acid 10413 C00989 325027 233 5-aminovaleric acid 138 C00431 540425 174 adenine 190 C00147 646534 264 adenosine-5-monophosphate 6083 C00020 1041375 315 alanine 5950 C00041 243971 116 alpha-ketoglutarate 51 C00026 507392 198 arachidic acid 10467 C06425 856421 117 asparagine 6267 C00152 553078 188 aspartic acid 5960 C00049 480387 232 benzoic acid 243 C00180 339067 179 beta-alanine 239 C00099 435564 248 capric acid 2969 C01571 452386 229 cholesterol 5997 C00187 1078536 129 citric acid 311 C00158 617342 273 cysteine 5862 C00097 500158 220 fructose 439709 C02336 639442 307 fumaric acid 444972 C00122 390016 245 glucose 64689 C00221 659798 319 glucose-1-phosphate 65533 C00103 594647 217 glucose-6-phosphate 439427 C01172 810287 387 glutamic acid 33032 C00025 529100 246 glutamine 5961 C00064 600000 156 glyceric acid 439194 C00258 377495 189 glycerol-alpha-phosphate 754 C03189 590747 357 glycine 750 C00037 368707 248 glycolic acid 757 C00160 227636 177 heptadecanoic acid 10465 751309 117 hexadecane 11006 525964 85 hydroxycarbamate NIST 16639161 325948 278 hydroxylamine 787 C00192 253158 146 hypoxanthine 790 C00262 619128 265 inosine 6021 C00294 897434 230 isoleucine 6306 C00407 359251 158 isoribose 10975657 558730 217 lactamide 94220 265698 232 lactic acid 612 C01432 217657 191 lauric acid 3893 C02679 547906 117 leucine 6106 C00123 345168 158 levoglucosan 2724705 569637 204 lysine 5962 C00047 663483 156 malic acid 525 C00711 463180 233 mannose 18950 C00159 645856 205 methanolphosphate 13130 289520 241 methionine 6137 C00073 483560 176 myo-inositol 892 C00137 730022 305 myristic acid 11005 C06424 634414 285 N-acetylaspartic acid 65065 C01042 548028 158 N-acetylglutamate 70914 C00624 604748 216 nicotinamide 936 C00153 471602 179 ornithine 6262 C00077 594051 174 oxalic acid 971 C00209 260513 190 oxoproline 7405 C01879 485935 156 palmitic acid 985 C00249 713809 313 pantothenic acid 6613 C12276 690887 291 pelargonic acid 8158 C01601 399229 117 pentadecanoic acid 13849 C16537 674647 117 phenylalanine 6140 C00079 537804 218 phosphate 1004 C00009 345365 314 putrescine 1045 C00138 588119 174 pyrophosphate 1023 C00013 327517 110 pyruvic acid 1060 C00022 211668 174 ribitol 827 C00474 575497 217 ribonic acid 5460677 C01685 597646 292 serine 5951 C00065 395020 218 sorbitol 5780 C00794 667922 217 stearic acid 5281 C01530 787622 117 succinic acid 1110 C00042 370608 247 sucrose 5988 C00089 912704 271 threonic acid 5460407 C01620 497572 292 threonine 6288 C00188 408777 218 tyrosine 6057 C00082 671252 218 UDP-glucuronic acid 17473 C00167 587601 217 UDP-N-acetylglucosamine 445675 C00043 623789 226 urea 1176 C00086 332913 189 valine 6287 C00183 313502 144 METABOLITES_END #END