#METABOLOMICS WORKBENCH shengyuyang_20241106_110234 DATATRACK_ID:5350 STUDY_ID:ST003638 ANALYSIS_ID:AN005975 PROJECT_ID:PR002249 VERSION 1 CREATED_ON December 19, 2024, 12:25 pm #PROJECT PR:PROJECT_TITLE Adaptation to cystine limitation stress confers a targetable lipid metabolism PR:PROJECT_TITLE vulnerability in pancreatic ductal adenocarcinoma (PDAC). PR:PROJECT_SUMMARY Comparing metabolomics changes in MiaPaCa-2 cells after adaptation to 25 uM PR:PROJECT_SUMMARY Cystine for 4 weekCystine/cysteine is critical for antioxidant response and PR:PROJECT_SUMMARY sulfur metabolism in cancer cells and is one of the most depleted amino acids in PR:PROJECT_SUMMARY the PDAC microenvironment. The effects of cystine limitation stress (CLS) on PR:PROJECT_SUMMARY PDAC progression are poorly understood. Here we report that adaptation to CLS PR:PROJECT_SUMMARY (CLSA) promotes PDAC cell proliferation and tumor growth through translational PR:PROJECT_SUMMARY upregulation of the oxidative pentose phosphate pathway (OxPPP). OxPPP activates PR:PROJECT_SUMMARY the de novo synthesis of nucleotides and fatty acids to support tumor growth. On PR:PROJECT_SUMMARY the other hand, CLSA-mediated lipidomic reprogramming depends on PR:PROJECT_SUMMARY triacylglycerides synthesis to mitigate lipotoxicity. Through drug screening, we PR:PROJECT_SUMMARY identified lomitapide as an inhibitor of CLSA PDAC tumor growth and a potent PR:PROJECT_SUMMARY sensitizer of FOLFIRINOX chemotherapy. Mechanistically, lomitapide inhibits PR:PROJECT_SUMMARY triacylglycerides synthesis to interfere with CLSA and chemotherapy-induced PR:PROJECT_SUMMARY lipidomic reprograming. Taken together, CLSA-mediated metabolic and lipidomics PR:PROJECT_SUMMARY reprograming promotes PDAC tumor growth and lomitapide could be used to target PR:PROJECT_SUMMARY the dysregulated lipid metabolism in PDAC.s. PR:INSTITUTE Pennsylvania State University PR:LAST_NAME Yang PR:FIRST_NAME Shengyu PR:ADDRESS 500 University Drive PR:EMAIL sxy99@psu.edu PR:PHONE 7175311721 #STUDY ST:STUDY_TITLE The effects of cystine limitation stress adaptation (CLSA) to metabolomics ST:STUDY_TITLE changes in pancreatic cancer cells ST:STUDY_SUMMARY To determine the effects of CLSA on pancreatic cancer metabolism, polar ST:STUDY_SUMMARY metabolites were extracted from control or CLSA MiaPaCA2 cells and untargeted ST:STUDY_SUMMARY metabolomics screening were performed. ST:INSTITUTE Pennsylvania State University ST:LAST_NAME Yang ST:FIRST_NAME Shengyu ST:ADDRESS 500 University Drive ST:EMAIL sxy99@psu.edu ST:PHONE 7175311721 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_STRAIN_DETAILS MiaPaCa2 pancreatic cancer cells #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 082621QSYN1 Sample source:pancreatic cancer cells | Treatment:Control RAW_FILE_NAME(Raw_File_Name)=082621QSYN1.wiff SUBJECT_SAMPLE_FACTORS - 082621QSYN2 Sample source:pancreatic cancer cells | Treatment:Control RAW_FILE_NAME(Raw_File_Name)=082621QSYN2.wiff SUBJECT_SAMPLE_FACTORS - 082621QSYN3 Sample source:pancreatic cancer cells | Treatment:Control RAW_FILE_NAME(Raw_File_Name)=082621QSYN3.wiff SUBJECT_SAMPLE_FACTORS - 082621QSY25_1 Sample source:pancreatic cancer cells | Treatment:CLSA25 RAW_FILE_NAME(Raw_File_Name)=082621QSY25_1.wiff SUBJECT_SAMPLE_FACTORS - 082621QSY25_2 Sample source:pancreatic cancer cells | Treatment:CLSA25 RAW_FILE_NAME(Raw_File_Name)=082621QSY25_2.wiff SUBJECT_SAMPLE_FACTORS - 082621QSY25_3 Sample source:pancreatic cancer cells | Treatment:CLSA25 RAW_FILE_NAME(Raw_File_Name)=082621QSY25_3.wiff #COLLECTION CO:COLLECTION_SUMMARY 10 million Cells on 10 cm plate were washed with PBS and 80% ice cold methanol CO:COLLECTION_SUMMARY was directly added to the cells. The cells were harvested with a cell scraper. CO:SAMPLE_TYPE pancreatic cancer cells #TREATMENT TR:TREATMENT_SUMMARY MiaPaCa-2 cells were cultured in DMEM medium containing 25 uM cystine for 4 TR:TREATMENT_SUMMARY weeks to induce CLSA before being used for lipidomics study. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 10 million cells were extracted with 5ml 80% methanol, centrifuged to remove SP:SAMPLEPREP_SUMMARY cell debris and the supernatant were dried under nitrogen flow. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME SCIEX CH:COLUMN_NAME Amide XBridge HPLC column (3.5 μm; 4.6 mm inner diameter (i.d.) × 100 mm CH:COLUMN_NAME length; Waters, cat. no. 186004868) CH:SOLVENT_A HPLC buffer A (pH = 9.0: 95% (vol/vol) water, 5% (vol/vol) acetonitrile, 20 mM CH:SOLVENT_A ammonium hydroxide, 20 mM ammonium acetate) CH:SOLVENT_B HPLC B buffer B (100% acetonitrile) CH:FLOW_GRADIENT 85% (vol/vol) B, 0.0 min; 85% B to 30% B, 3.0 min; 30% B to 2% B, 12.0 min; 2% CH:FLOW_GRADIENT B, 15.0 min; 2% B to 85% B,16.0 min; 85%, 23.0 min CH:FLOW_RATE 0.35-0.4 ml/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Mass spectrometry with positive/negative polarity switching allows for the MS:MS_COMMENTS acquisition of Q1/Q3 MRM transition mass spectra in both ionization modes from a MS:MS_COMMENTS single LC-MS/MS analysis #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 082621QSY25_1 082621QSY25_2 082621QSY25_3 082621QSYN1 082621QSYN2 082621QSYN3 Factors Sample source:pancreatic cancer cells | Treatment:CLSA25 Sample source:pancreatic cancer cells | Treatment:CLSA25 Sample source:pancreatic cancer cells | Treatment:CLSA25 Sample source:pancreatic cancer cells | Treatment:Control Sample source:pancreatic cancer cells | Treatment:Control Sample source:pancreatic cancer cells | Treatment:Control Label cys25 cys25 cys25 ctrl ctrl ctrl glyoxylate 165254.2959 126355.6642 178909.563 170225.7722 114682.7896 185277.3643 glycolate 107786.9172 121129.6383 47312.04084 28409.31356 73757.47702 77958.15053 pyruvate 27954.90214 34727.11133 34876.25985 15054.49788 16905.29582 20847.94354 lactate 37887033.84 37968648.62 40296041.32 24666722.1 18117698.81 19676888.01 2-oxobutanoate 1265167.647 1331421.95 1633403.326 796503.8241 860734.1651 590779.0235 acetoacetate 1174385.435 1300933.976 1422011.238 677249.1906 810583.1545 466262.0287 glycerate 1287110.834 1308707.821 1342678.612 1250082.196 1219551.004 1289463.056 uracil 3274393.534 6307400.483 5501172.63 5165696.809 4324675.632 4306445.113 fumarate 13337413.3 12704378.97 14080223.58 12863275.25 12640510.44 12834612.81 Maleic acid 13681782.02 11946006.75 14433201.86 12183669.69 12309230.54 12326997.41 2-keto-isovalerate 13374200.63 12395517.36 12804244.74 12370397.92 12449704.55 13327404.37 Guanidoacetic acid 3602095.606 3603429.896 4140767.743 5096763.907 4281919.243 4305333.795 succinate 2817756.19 2844306.562 3082003.645 2550213.513 2504359.811 2640999.986 Methylmalonic acid 2856225.459 3093439.533 2961820.351 2580530.192 2863017.389 3088454.037 3-S-methylthiopropionate 14093.93619 8338.104085 15842.38832 13344.49203 12504.30613 9586.444431 nicotinate 554402.3621 420458.773 544555.9539 850284.7456 643140.009 512164.5825 taurine 75879622.16 78176668.04 70789850.15 90874128.53 93926694.23 96247444.14 Pyroglutamic acid 7037330.509 7721636.37 7039555.993 8155052.835 6533300.392 5666579.49 Citraconic acid 3197420.249 3024729.12 3752797.022 4554065.467 3742153.175 4079684.447 2-ketohaxanoic acid 388360.7302 418666.3292 364807.9254 286829.885 319032.4708 283457.9946 N-Acetyl-L-alanine 48859209.28 49504631.51 49570111.07 58864647.52 55196448.11 57376600.83 oxaloacetate 494043.2095 559095.9417 357007.169 727828.524 526370.1917 673887.7191 Hydroxyisocaproic acid 2266765.944 788922.3152 1619150.273 2395301.366 1398000.719 1190729.381 malate 49202530.56 52764938.1 46857071.88 45136252.88 42027492.45 47343356.47 hypoxanthine 275755.8553 233880.8163 542924.3592 1304112.268 227278.0143 184421.0613 anthranilate 2540166.27 2013749.516 2568497.56 2728698.931 2737859.868 2811225.006 p-aminobenzoate 2441699.972 1998089.628 2748529.399 2511250.847 2762508.185 2630499.297 p-hydroxybenzoate 1817229.763 1872010.125 1713235.405 1568133.646 1837404.186 1640331.309 acetylphosphate 1384128.496 1556701.302 1524730.674 1193529.088 1333307.226 839884.1563 Carbamoyl phosphate 10564939.82 10866118.45 11311193.6 11041352.26 12609789.81 10931541.84 a-ketoglutarate 19742181.54 19210728.69 20495049.11 18262517.24 19976895.09 20026594.45 Phenylpropiolic acid 40801300.93 38282354.72 39554350.13 35824438.79 39348605.12 36867300.19 2-oxo-4-methylthiobutanoate 102355.8099 89730.64033 120182.5295 102167.8364 85114.36679 98679.27023 2-Hydroxy-2-methylbutanedioic acid 1851481.684 2051680.052 2337768.179 1922498.221 1558597.415 1553208.074 3-methylphenylacetic acid 369432.884 277132.8986 453407.7781 128259.8693 428881.4278 408946.0118 xanthine 3679064.436 3694781.577 3740703.968 3812363.827 4018552.343 3269768.565 Hydroxyphenylacetic acid 903700.1362 1096296.384 1024380.432 1192086.657 1217120.534 1168026.335 2,3-dihydroxybenzoic acid 139120.8636 30851.42925 54877.65081 N/A 223481.5985 114665.2184 orotate 367562.8761 333333.6886 717609.6861 582688.8209 709179.6312 614813.1309 dihydroorotate 583855.8262 352427.9066 655601.732 937909.0313 487158.85 932137.2999 allantoin 2011550.062 1872179.718 1982519.96 1794364.757 1758035.155 1869681.706 Aminoadipic acid 1585658.955 1931515.665 2577118.048 421892.4234 506891.922 425580.2626 Indole-3-carboxylic acid 1657168.127 1756722.622 2743173.212 423961.9888 448103.3962 392154.686 phenylpyruvate 16621.50553 5785.830661 13389.49552 5141.807561 14660.33678 3570.689962 Atrolactic acid 199474.2928 45650.40817 40657.19633 34631.94901 185707.973 19852.79087 Phenyllactic acid 19701.44475 12552.32538 29684.60863 8941.634343 1877369.031 20078.45994 quinolinate 247310.0776 77970.34515 117637.8532 110800.5971 102955.2931 212837.9801 phosphoenolpyruvate 3015285.45 3544887.618 3325053.435 3327515.587 3679089.975 1974607.967 Uric acid 38238.05473 27886.64172 26848.92689 94019.83978 108221.8311 124086.344 dihydroxy-acetone-phosphate 2416563.091 3119890.86 2733926.746 4717902.82 5400336.675 4015701.361 D-glyceraldehdye-3-phosphate 1051027.227 1577863.914 1351403.414 835076.6539 1101447.508 844342.5449 sn-glycerol-3-phosphate 28231454.52 49717181.1 70935171.15 41146477 46971108.95 64482179.32 shikimate 1911368.15 1682980.477 1794066.843 831076.4942 606655.8438 755244.829 aconitate 811750.5902 814083.4118 782356.6217 1016855.611 1001249.891 1005052.288 allantoate 529518.763 626284.1931 648095.4361 597058.9669 634525.9981 656297.8256 Ascorbic acid 379095.8048 326312.5894 346144.8468 131495.8549 173123.0082 101115.2138 2-Isopropylmalic acid 1309201.791 1946012.636 1269435.912 1656293.989 2004306.384 1608012.488 N-carbamoyl-L-aspartate-nega 204120.9042 225095.8008 279823.5367 210588.6313 211616.8907 252486.8632 Pyrophosphate 43660981.31 41582256.26 40784277.37 48011021.46 47330555.89 49455843.67 glucono-?-lactone 166697.8921 179016.1716 169925.298 85892.87215 106523.7494 100007.84 myo-inositol 229816701 230846052.2 228156004.7 208733511.8 211165718 219153201.5 hydroxyphenylpyruvate 7490.764009 3220.772969 4975.817505 2501.665772 3962.716641 3751.257647 homocysteic acid 13203.89087 21187.90684 12663.66191 5071.075854 14997.45772 25047.57417 4-Pyridoxic acid 898339.888 1590243.128 1261641.846 1104543.299 914525.2143 825240.8188 3-phosphoglycerate 11996764.67 12493096.21 13182301.95 10231352.24 10807275.69 7679293.242 Indoleacrylic acid 211550.957 208630.6332 180306.513 236166.5723 127264.2766 189379.5959 Kynurenic acid 1914403.544 1880341.737 1766720.061 1391296.024 1468485.483 907624.1939 citrate-isocitrate 53910798.08 46473487.23 56473069.57 64816777.25 56886887.93 58326153.92 isocitrate 148809.1551 161401.4239 110931.4388 255150.3399 222031.7843 318063.1679 citrate 20799653.81 24521563.93 31357627.3 33616052.4 41549748.88 29581172.15 2-dehydro-D-gluconate 605242.366 642531.0312 635199.7794 304921.2226 382896.7839 365851.3654 D-gluconate 1436009.692 1209119.195 1307864.796 1490295.968 1475365.307 1662699.119 D-erythrose-4-phosphate 1214383.289 1184392.077 1116692.39 848343.296 653687.7506 467774.1813 Xanthurenic acid 1162504.369 1049930.412 1049151.526 1215420.987 1132181.115 1072623.743 lipoate 50204.35355 68370.39311 44979.02885 31842.05978 44777.23271 19595.69783 D-glucarate 210298.0466 255847.9642 239771.6659 188681.8565 145214.936 165986.811 deoxyribose-phosphate 427099.8684 525037.8973 455898.8304 420727.443 388654.9905 366839.2319 pantothenate 79915165.95 78842885.8 80511183.71 60182608.64 66070726.7 55952661.5 prephenate N/A 10006.58389 3334.712522 4167.758712 2501.639752 1668.593143 deoxyuridine 5001.603369 3336.795483 6669.380425 5834.101438 6671.950513 5836.395953 ribose-phosphate 3783996.896 4367379.875 4661944.995 5970025.607 3339474.457 3636236.711 thymidine 10834.5454 6657.214977 8236.231447 22462.05573 5101.612781 4165.68005 uridine 76780.51006 51495.32361 69010.73269 94606.997 69038.71483 46782.64656 deoxyinosine 17866.72293 21648.96834 25300.79359 11425.91756 19119.98024 5541.599288 shikimate-3-phosphate 12026.43029 43653.1944 26731.14183 37075.92674 26596.51257 21875.81103 D-glucono-?-lactone-6-phosphate 56390.08702 58600.47168 73606.08658 58426.984 46325.12725 90823.89586 hexose-phosphate 28405570.65 33106578.22 32918591.45 21475763.97 19696690.53 14375014.04 glucose-1-phosphate 369442.944 276168.232 326620.4887 1733355.82 1285739.286 1116324.02 glucose-6-phosphate 3565669.02 4156392.124 4200659.168 2802329.75 1700616.998 1570701.176 fructose-6-phosphate 2837707.983 3843361.548 3865918.349 2672333.037 1396770.109 1291086.854 1,3-diphopshateglycerate 5491821.661 3803417.016 1985388.811 4255234.188 1121625.995 810564.1088 2,3-Diphosphoglyceric acid 6925390.826 4448580.024 2520411.924 3645780.338 1641192.588 1079456.364 S-ribosyl-L-homocysteine-nega 159804.7209 238908.8577 210085.1576 85633.55511 92067.32327 87407.30299 inosine 32396588.91 25692747.98 54371048.18 61472292.58 47124158.85 47231771.8 6-phospho-D-gluconate 398683.7212 476233.7945 538433.2006 304638.9478 225616.5311 151221.2634 xanthosine 2455744.529 2097904.794 2460297.815 10158382.96 66281.81559 70469.93966 D-sedoheptulose-1-7-phosphate 4315643.858 3675755.683 2521057.874 3413204.513 2868353.535 2273253.216 N-acetyl-glucosamine-1-phosphate 1196458.206 1768932.513 1982196.614 1587024.614 1774131.437 1523190.752 glutathione-nega 29215891.22 30455524.03 31471181.89 34944381.63 47243031 48940706.73 dUMP-nega 53427.55857 65855.19477 52557.4066 117592.0613 121243.0838 113286.0208 Geranyl-PP 1033461.364 888034.6694 747680.7815 1695815.805 1598469.447 1352935.206 dTMP-nega 90843.74432 123289.165 89637.72394 250893.3481 213238.6904 162039.0649 cyclic-AMP 449839.5682 532292.8333 573017.2353 389716.7247 491261.3261 391878.6781 fructose-1,6-bisphosphate 36165419.35 36637492.28 25432050.41 12029324.74 7291741.156 4209352.308 trehalose-sucrose 81072.36949 50521.78745 62416.5298 26604.71516 18780.38335 4546.138099 Cellobiose N/A 3334.436067 5003.039082 2501.270943 1668.624418 1668.593143 orotidine-5-phosphate 20623.00667 15210.58214 19404.21767 22582.25233 23086.92362 8335.081723 SBP 3647025.935 3338757.139 1963506.117 2175925.384 1683088.221 1148008.65 trans, trans-farnesyl diphosphate 63914.41508 25393.16938 67017.15478 72259.87767 54651.0309 42678.78575 S-adenosyl-L-homocysteine-nega 9559420.746 5396227.864 10977726.3 15559559.2 19506004.24 16783568.05 dCDP-nega 312705.9212 277588.0715 126720.0257 168244.5311 115871.2824 80780.22322 5-phosphoribosyl-1-pyrophosphate 3879728.08 2477088.844 1569304.865 1116360.135 527918.6837 623141.1203 Deoxycholic acid 1668.593143 N/A N/A N/A N/A N/A OBP 419423.6203 440538.579 340613.7502 177963.4313 167384.8427 98961.88999 dTDP-nega 609679.5931 621275.1799 500438.0504 833769.9729 648619.6862 388830.0414 CDP-nega 1020673.88 703887.2583 695003.8644 1035418.531 619378.7696 525266.4404 UDP-nega 34343426.66 30482672.07 13653491.08 22369719.01 11657790.18 9146776.37 Cholic acid 5852.710845 5001.885225 2465.952953 9054.586648 5680.289759 7496.014811 trehalose-6-Phosphate 2890017.964 2355101.72 3076447.006 1498352.277 1186623.074 1148700.01 Thiamine pyrophosphate 1322647.674 1548450.449 1321951.394 2196022.304 2288575.055 1960907.775 adenosine 5-phosphosulfate 556833.8689 557987.025 341899.5645 385311.7843 215947.503 100933.1437 ADP-nega 43283246.99 44415297.48 33657306.09 39807619.84 23150988.48 12980535.98 dGDP-nega 42537408.23 44609928.09 33935420.98 35975724.77 22361571.57 12599795.51 IDP-nega 6359436.14 7171619.498 5127430.162 5352338.228 3046748.885 1692812.048 GDP-nega 972663.9148 982792.3828 861273.7325 736315.0847 804577.2588 374012.9067 CDP-ethanolamine 68276.10324 105072.58 124435.3886 70015.88244 80929.42639 80951.39859 FMN 25002.40346 41693.17794 29101.37022 28353.423 26669.77361 23343.47589 cholesteryl sulfate 1681334.387 4095958.841 1592312.582 2085412.559 1416252.967 1554689.955 dCTP-nega 773830.4514 813850.4881 397742.005 703810.1859 430285.2078 417423.7265 dUTP-nega 75040.97165 68022.42666 38357.40511 89454.46298 57999.83028 38704.45823 dTTP-nega 3441722.53 3642302.446 1523752.231 1529661.627 1042378.868 785696.3713 CTP-nega 8950886.55 7439654.951 5245047.026 6389004.037 2704116.376 2261483.563 UTP-nega 69963898.72 66637870.36 51381191.22 70256632.67 45472286.68 41863797.47 CDP-choline 57555.75819 64206.18745 65045.40641 136378.1945 114293.0324 121703.1589 dATP-nega 1039939.111 1148083.898 626394.9182 572616.7134 282440.0368 313221.1489 Taurodeoxycholic acid 13341.29658 19196.43427 5750.683605 19181.14789 5000.100539 14175.26182 ATP-nega 106885500.5 106268780.6 77281446.5 93746988.69 58169488.19 54061080.41 dGTP 106562199.4 103555011.7 74025502.01 86938490.82 57590798.16 52102557.2 GTP-nega 8808340.636 16775638.63 10645239.13 16410193.71 7445259.803 5512176.96 UDP-D-glucose 18079067.59 26932620.95 21649272.12 18595857.57 18423123.77 12247053.4 UDP-D-glucuronate 8786509.487 11664459.73 6359716.581 4680602.237 1854611.337 1583925.901 ADP-D-glucose 30854.31207 31679.36573 28359.35584 18344.99094 12454.52899 15009.9467 guanosine 5-diphosphate,3-diphosphate 1434721.287 1039125.635 863056.7215 636127.4243 362897.3918 761858.6393 UDP-N-acetyl-glucosamine 16383271.41 21834436.02 17734532.76 14216555.46 17802710.11 10249518.94 glutathione disulfide-nega 57824204.14 60442762.42 63128348.06 72255808.38 77029715.13 67756076.41 NAD+_nega 13412213.24 12006814.69 15504426.86 11527061.62 9071517.166 7891297.42 NADH-nega 97347.44511 151757.5086 113430.907 91715.67163 73385.81711 62538.5623 dephospho-CoA-nega 41770.75436 26578.17383 48372.39305 42468.15455 14990.5933 15021.9104 cyclic bis(3->5) dimeric GMP 10006.82474 7505.14344 3218.85615 4167.798526 4170.510056 N/A NADP+_nega 2052474.975 1952796.454 2454010.062 3294161.598 1821680.044 1655981.103 NADPH-nega 14208.69617 31688.21314 36689.33227 37667.41722 15009.85302 10831.15679 2-hydroxygluterate 19578525.05 18060808.33 20632186.48 12957137.11 14878239.67 14156541.65 2-deoxyglucose-6-phosphate 26654547.11 25522746.01 24389206.51 26547469.24 24318886.64 27346560.88 4-phosphopantothenate 36301.60847 39900.32976 43968.39536 22495.6613 15216.0116 34184.38539 3-hydroxybuterate 60259.0764 104444.3165 72695.06659 108260.3679 78522.27005 30667.66849 itaconic acid 1661867.637 1600631.379 1699924.5 1149155.39 1063086.907 1036901.218 glycerol 3-phosphate 38674368.22 57808308.59 82619175.54 57969417.15 64662814.95 81446600.23 Urea 908556.4094 994172.0492 806336.7529 591462.0675 879605.3321 626143.6264 ethanolamine 111869.4893 102953.2789 103143.5342 83386.02238 81793.40409 77927.69908 glycine 2501.695605 N/A 1702.783057 1668.266353 5836.499809 N/A alanine 33992585.57 32257873.62 35349297.04 39394134.56 35249076.97 36857750.97 betaine aldehyde 309714.7237 310483.8042 322743.366 272243.1419 205445.3008 298801.7404 choline 2627339.343 1989763.914 1399406.492 5333543.931 3565300.485 3367036.039 4-aminobutyrate 662220.7348 690420.2912 702015.5026 477265.5007 545932.5239 461702.1382 dimethylglycine 950137.6991 916190.1015 857149.7331 1089572.238 989049.2519 678644.8679 serine 26705190.38 27664320.05 27962395.73 23543764.53 26455485.86 24272952.46 cytosine 373798.88 366950.2306 290411.6548 347238.236 317411.4389 389879.0914 Creatinine 2777169.16 3354423.316 3394614.434 2042204.295 1743913.297 1407946.84 proline 105418675.6 105966676.7 113495301.5 113483522.7 117485417.9 119704384.1 indole 1115485.755 1012196.237 1062465.245 1512013.368 953614.028 1024260.432 betaine 59238962.61 58232449.63 54856945.74 54811323.58 66167540.61 58050830.64 valine 6366363.191 5612272.084 6166937.354 7041069.947 6902522.063 5930914.822 threonine 62267089.96 60797029.22 60597795.34 72975931.55 68986341.91 69999360.13 homoserine 59986.2129 105080.0173 69998.4349 83087.3221 77768.45045 107058.5196 purine 1466060.251 1323607.166 1527217.5 1708594.859 1481480.878 1156938.153 cysteine 25228.76482 35167.58481 12138.75057 22810.1268 10745.12029 44581.77786 creatine 159543110.7 157186995.2 159513903.6 192567418.5 188890962.2 198148541.3 nicotinamide 23062872.41 13901379.57 20473385.3 6710254.327 14012602.22 14898441.56 Imidazoleacetic acid 151855.3221 145721.5718 150229.8073 141243.3253 114643.5604 107914.5013 thymine 44353.13146 74362.94314 63077.88949 46581.35984 32927.897 25540.27036 DL-Pipecolic acid 176694057.5 156565477.2 165476515.7 153558567 158484547.3 151156154.1 N-Acetylputrescine 17645.29806 13773.77326 15851.68171 8438.709651 4965.831867 4620.73668 hydroxyproline 2540406.707 2468583.972 2676281.578 3127388.078 3222091.018 3262411.283 leucine-isoleucine 178614374.7 176311137.4 180454417.8 196441416.2 184939585 193213595.4 ornithine 917582.8536 871086.9188 573152.3417 631623.7461 534642.5704 734638.444 asparagine 7919751.721 5536979.277 5715917.583 3982713.496 2859751.991 2996691.909 aspartate 20695005.06 20667640.79 18135677.62 19858978.04 22322912.98 21236257.69 adenine 13929458.27 13787825.13 14713244.1 16134871.54 10143694.25 9369159.874 Methylcysteine 7427249.57 7065231.509 9290677.884 10993022.52 7818097.442 8783613.921 homocysteine 106150.9512 104050.846 151147.9863 109663.3847 145687.1942 120153.864 methylnicotinamide 7233.998534 N/A 5666.569587 6152.258682 6979.825268 9939.391277 histidinol 3334.285438 N/A 4966.702084 12502.06022 5004.716545 6668.749846 lysine 3785270.399 4085755.071 4001341.976 3629425.933 2895383.276 2820286.811 glutamine 146460383.6 144668529.8 149068252.1 141809177.1 145074673.6 148144668.5 O-acetyl-L-serine 302245.8622 328557.8295 370031.4639 373712.9724 323602.1152 247909.3172 glutamate 120000247.1 126680969.2 127132077.9 107025247.4 108512749.1 104422829.2 methionine 13126294.95 10575794.62 14062345.29 14138173.35 15164219.41 14552621.8 guanine 396330.0248 26344.948 125870.4596 186632.3691 100957.8919 103525.7486 histidine 53413379.57 53287371.07 49228828.79 49362338.8 46988889 46147164.86 2-Aminooctanoic acid 3365281.147 3433708.211 3039120.915 3187264.397 2923366.731 3391866.505 carnitine 55351064.93 58421008.68 62964152.38 40226021.15 40702910.18 39713589.21 Methionine sulfoxide 774056.0754 833189.1085 985458.344 478788.6589 372702.5384 332685.9481 phenylalanine 71365864.17 69572095.52 70249759.92 82038952.97 71533643.27 73797307.22 Pyridoxamine 10873.19211 30953.22737 23640.11572 23316.06569 14994.06327 13325.83458 pyridoxine 18841903.38 20451911.89 18606708.48 18977344.89 13913121.34 13924177.73 1-Methyl-Histidine 6167599.413 6276413.523 5621459.64 7008449.067 6150118.624 6274037.24 N-acetyl-L-ornithine 2468.595493 5517.160913 N/A 3408.08463 3219.108848 5797.019666 arginine 18284504.42 19715535.35 27844843.23 20322712.51 17872704.52 18242416.26 citrulline 519005.4437 401133.6329 458084.3466 313613.291 378116.3994 420810.2665 N-carbamoyl-L-aspartate 148337.7902 111789.158 182852.7492 114154.6482 169278.3082 127633.7128 glucosamine 126108.0214 97735.58915 137103.5327 217431.6035 298383.4326 198801.9783 tyrosine 19503216.14 18450702.31 17110062.31 23675121.92 20879600.37 18648934.66 Phosphorylcholine 727362327.2 663418969.8 740899661.2 733530707.7 639071335.8 502869152.8 3-phospho-serine 158584.4964 181485.5806 186590.3774 135591.0444 225056.2569 206116.3269 N6-Acetyl-L-lysine 4419058.235 3205762.332 1693293.025 9153893.221 4192340.438 5895098.379 Acetyllysine 4997762.342 1097033.622 1322341.775 4424058.358 2094195.277 7450387.275 N-acetyl-glutamine 15617.15213 37598.93837 36014.01008 27653.98638 31131.64843 18145.59674 N-acetyl-glutamate 658907.2104 504460.6913 616465.6157 1039963.512 506033.6616 901991.6258 Ng,NG-dimethyl-L-arginine 600154.6314 385404.9751 491046.2418 646097.8189 602450.6719 560334.271 Acetylcarnitine DL 118822411.8 96621216.32 114249533.9 115014954.1 116005982.1 105603237.9 tryptophan 12771173.58 11586507.96 13798709.1 18510238.63 15706846.74 14452036.49 Kynurenine 100086.0237 114346.6401 143477.9282 120061.6883 70864.05665 95953.75525 N-acetyl-glucosamine 26289.72071 64190.59713 71718.17128 75014.47657 58053.07168 61706.17404 Flavone 10841.89224 14358.50022 28894.46736 8876.098576 26231.9744 19476.7548 cystathionine 5563992.246 4395663.971 5285035.73 12965682.49 9898930.102 8174521.14 5-methoxytryptophan 28354.08231 15970.96658 19177.98913 24195.76409 21682.68579 11662.21171 Cystine 1671.569491 2384.965798 6653.032455 35013.79084 18360.39895 9119.344425 cytidine 44651.2078 40817.03692 35034.32267 47426.1377 42520.46999 38916.07452 biotin 68864.46043 90871.12105 67536.96573 98350.82135 337438.1114 121526.5908 deoxyadenosine 7958.945333 4127.778045 7566.642832 16157.33142 6740.966627 4967.747582 Glycerophosphocholine 172031235.6 145710967.6 127877822.9 234933642.1 209114260.2 204669006.6 acadesine 292702.8998 132568.2965 268535.6493 169221.7046 145103.2172 98630.19343 D-glucosamine-6-phosphate 8438.372895 71078.5252 71231.92022 30782.27403 29300.02012 13328.13811 D-glucosamine-1-phosphate 1636.742135 1650.036652 5048.647815 6669.397823 4218.569629 2488.419239 thiamine 4480582.203 4381217.922 4604100.213 6073.264626 5281939.595 5894417.706 S-ribosyl-L-homocysteine-posi 17934.11784 18335.76955 13344.44163 4136.148035 4150.913751 4183.454281 deoxyguanosine 15761.78061 9884.836694 15607.81298 29068.85538 39809.03616 11379.26878 adenosine 226386.3112 302135.8287 274156.7915 297842.2121 1045235.171 4609723.359 1-Methyladenosine 3335.429996 2501.276971 9987.479117 7450.084992 7502.686447 8354.780395 guanosine 91710.84959 91624.84264 131570.7957 159419.6559 126733.4089 145831.1236 L-arginino-succinate 1437564.395 1164115.946 1362692.903 980528.3339 1762693.21 1320763.771 S-methyl-5-thioadenosine N/A 1474258.215 N/A N/A N/A 1145007.895 7-methylguanosine 21499.24727 4772.691969 32521.67406 10842.17247 2469.071104 20848.80028 dCMP 20030.01411 20011.75495 24998.87094 19176.42903 17583.03665 25008.2593 glutathione 40077787.09 42909387.28 49326790.29 63127315.85 63761068.03 74578475.21 dTMP 41769.36905 65532.24219 70448.57344 79340.78295 36776.29752 60859.05475 CMP 3990698.108 3513460.021 3801229.484 4949168.556 3479780.114 3716883.977 UMP 545665.7497 478179.1657 586061.1658 1118454.452 777617.5001 449454.178 dAMP 162305.9177 143391.1157 118269.1401 276136.9915 223776.9353 202853.7689 Nicotinamide ribotide 9701660.424 11912662.65 16878852.21 13400514.68 8968948.205 12485699.42 aminoimidazole carboxamide ribonucleotide 25828.65096 40862.81316 28243.55988 30853.51277 48416.60278 49458.89208 thiamine-phosphate 66840.73372 61656.43366 81400.84811 141789.3073 182694.8332 177696.9346 dGMP 4184.138283 8252.686783 3320.195355 11722.96035 11655.69932 8337.962438 AMP 17546746.99 11195726.95 20656232.47 34829086 28809481.35 20744961.55 IMP 1160406.996 770261.9086 1453105.941 2179238.56 1603149.303 1384215.573 S-adenosyl-L-methioninamine 2880.261942 7118.95351 18101.73826 N/A 2501.695605 1684.911659 GMP 659458.3268 399781.8148 593718.7566 1355974.264 1231183.402 1662334.291 xanthosine-5-phosphate 17490.6057 33477.73698 31275.05313 72403.68397 70978.58061 56704.88599 riboflavin 14179.07197 19181.79399 8337.962546 22086.95748 25011.12407 43314.6527 S-adenosyl-L-homoCysteine-posi 4907123.455 2798336.008 6448721.328 8341025.821 9453638.753 8509924.415 S-adenosyl-L-methionine 9143224.071 18136333.42 9519459.47 15077142.78 7867960.247 10069306.66 folate 32521.86791 18344.60507 21679.27277 16675.56294 8337.990751 17498.08877 7,8-dihydrofolate 3351.955369 8325.693988 7496.151863 N/A 4170.457759 4167.833373 5-methyl-THF 24180.4371 25017.31604 27946.13168 40859.33256 21702.3674 30868.96781 Diiodothyronine 1668.649861 N/A 2501.723929 1668.715951 1668.605651 3366.913145 glutathione disulfide-posi 19026011.14 25399540.4 19880984.88 22584222.58 27117545.96 22644669.21 NAD+_posi 12080584.03 12230552.06 18639807.04 11842113.87 17741647.93 17360687.98 NADH 35841.66177 20847.11468 32331.6364 14177.1556 14176.84433 36692.59546 dephospho-CoA-posi 9987.858159 4150.704983 6685.987391 5051.701447 4150.985451 9958.235379 NADP+_posi 2563322.898 2886726.564 1604942.959 1848016.18 1004538.265 875635.1466 NADPH 4170.263151 5003.993593 3334.68579 6670.33056 N/A 1668.593143 coenzyme A-posi 313473.375 341400.183 376645.3513 376643.5555 149095.4998 158147.1389 FAD 181785.418 265901.8146 131717.6152 253421.2642 107574.3722 69215.62588 acetyl-CoA-posi 113941.1304 116196.3552 96316.45965 49405.33308 50033.6695 15009.83306 propionyl-CoA-posi 8423.568368 5852.882711 13310.27163 11500.40266 N/A N/A acetoacetyl-CoA-posi 2501.129777 N/A N/A N/A N/A N/A malonyl-CoA-posi N/A N/A 2501.716793 N/A N/A N/A succinyl-CoA-posi N/A 3435.519067 N/A 1668.72903 5836.380168 N/A sarcosine 34310649.22 32961164.82 35125040.84 40941614.16 37679585.95 40488273.62 putrescine 1247909.481 1080159.005 1052642.484 885858.3751 1104059.399 1085367.841 spermidine 123193.4873 147604.5815 156741.0638 99221.87179 177589.4758 106234.3484 spermine 10964.35732 17250.51835 5627.77983 8132.321285 12408.52387 7507.467397 N-acetyl spermine 40851.50211 31382.53847 37481.13337 21574.92383 33622.50024 12856.49795 N-acetyl spermidine 14119.41247 58252.08918 117153.2313 24196.10182 45022.96084 30855.73166 Nicotinamide Riboside 44381.50207 32392.05972 36846.18959 5006.760794 16129.03277 32177.02602 cholesterol 2653459.43 6949712.147 4183360.527 2011311.839 1240839.451 1830560.367 arginosuccinic acid 1216224.659 1159046.29 1189851.452 719064.6255 1810491.789 1317814.719 phosphocreatine 4406558.592 3876047.211 4205770.158 2986161.364 2985917.41 3062597.773 retinoic acid 13890.47918 30942.36229 9195.976228 21462.91538 8127.000202 13843.95501 HMG-CoA_pos 34191.35898 35857.06827 37524.92286 37525.46557 30431.37074 28353.66026 cysteine sulfinate 2501.719244 N/A N/A N/A 1668.593143 1668.649853 N-acetyl-L-aspartic acid 1079427.26 945070.1092 1339954.124 2061523.645 1625372.341 2290655.877 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name formula PubChem Identifier (KEGG/HMDB) 1,3-diphopshateglycerate C3H8O10P2 C00236 1-Methyladenosine C11H15N5O4 C02494 1-Methyl-Histidine C7H11N3O2 C01152 2,3-dihydroxybenzoic acid C7H6O4 C00196 2,3-Diphosphoglyceric acid C3H8O10P2 C01159 2-Aminooctanoic acid C8H17NO2 HMDB00991 2-dehydro-D-gluconate C6H10O7 C00629 2-deoxyglucose-6-phosphate C6H13O8P C06369 2-Hydroxy-2-methylbutanedioic acid C5H8O5 C02612 2-hydroxygluterate C5H8O5 C02630 2-Isopropylmalic acid C7H12O5 C02504 2-ketohaxanoic acid C6H10O3 HMDB01864 2-keto-isovalerate C5H8O3 C00141 2-oxo-4-methylthiobutanoate C5H8O3S C01180 2-oxobutanoate C4H6O3 C00109 3-methylphenylacetic acid C9H10O2 HMDB02222 3-phosphoglycerate C3H7O7P C00197 3-S-methylthiopropionate C4H8O2S C08276 4-aminobutyrate C4H9NO2 C00334 4-phosphopantothenate C9H18NO8P C03492 4-Pyridoxic acid C8H9NO4 C00847 5-methoxytryptophan C12H14N2O3 HMDB02339 5-methyl-THF C20H25N7O6 C00440 5-phosphoribosyl-1-pyrophosphate C5H13O14P3 C00119 6-phospho-D-gluconate C6H13O10P C00345 7,8-dihydrofolate C19H21N7O6 C00415 7-methylguanosine C11H16N5O5 HMDB01107 acadesine C9H14N4O5 D02742 acetoacetate C4H6O3 C00164 acetoacetyl-CoA-posi C25H40N7O18P3S C00332 Acetylcarnitine DL C9H18NO4 C02571 acetyl-CoA-posi C23H38N7O17P3S C00024 Acetyllysine C8H16N2O3 C02727 acetylphosphate C2H5O5P C00227 aconitate C6H6O6 C00417 adenine C5H5N5 C00147 adenosine C10H13N5O4 C00212 adenosine 5-phosphosulfate C10H14N5O10PS C00224 ADP-D-glucose C16H25N5O15P2 C00498 ADP-nega C10H15N5O10P2 C00008 a-ketoglutarate C5H6O5 C00026 alanine C3H7NO2 C00041 allantoate C4H8N4O4 C00499 allantoin C4H6N4O3 C01551 Aminoadipic acid C6H11NO4 C00956 aminoimidazole carboxamide ribonucleotide C9H15N4O8P C04677 AMP C10H14N5O7P C00020 anthranilate C7H7NO2 C00108 arginine C6H14N4O2 C00062 Ascorbic acid C6H8O6 C00072 asparagine C4H8N2O3 C00152 aspartate C4H7NO4 C00049 ATP-nega C10H16N5O13P3 C00002 Atrolactic acid C9H10O3 HMDB00475 betaine C5H11NO2 C00719 betaine aldehyde C5H12NO C00576 biotin C10H16N2O3S C00120 Carbamoyl phosphate CH4NO5P C00169 carnitine C7H15NO3 C00318 CDP-choline C14H27N4O11P2 C00307 CDP-ethanolamine C11H20N4O11P2 C00570 CDP-nega C9H15N3O11P2 C00112 Cellobiose C12H22O11 C00185 cholesterol  C27H46O C00187 cholesteryl sulfate C27H46O4S HMDB00653 Cholic acid C24H40O5 C00695 choline C5H14NO C00114 Citraconic acid C5H6O4 C02226 citrate C6H8O7 C00158 citrate-isocitrate C6H8O7 C00158 citrulline C6H13N3O3 C00327 CMP C9H14N3O8P C00055 coenzyme A-posi C21H36N7O16P3S C00010 creatine C4H9N3O2 C00300 Creatinine C4H7N3O C00791 CTP-nega C9H16N3O14P3 C00063 cyclic bis(3->5) dimeric GMP C20H24N10O14P2 C16463 cyclic-AMP C10H12N5O6P C00575 cystathionine C7H14N2O4S C02291 cysteine C6H12N2O4S2 C00491 cysteine sulfinate C3H7NO4S  C00606 Cystine C6H12N2O4S2 C00491 cytidine C9H13N3O5 C00475 cytosine C4H5N3O C00380 dAMP C10H14N5O6P C00360 dATP-nega C10H16N5O12P3 C00131 dCDP-nega C9H15N3O10P2 C00705 dCMP C9H14N3O7P C00239 dCTP-nega C9H16N3O13P3 C00458 deoxyadenosine C10H13N5O3 C00559 Deoxycholic acid C26H43NO5 C04483 deoxyguanosine C10H13N5O4 C00330 deoxyinosine C10H12N4O4 C05512 deoxyribose-phosphate C5H11O7P C00673 deoxyuridine C9H12N2O5 C00526 dephospho-CoA-nega C21H35N7O13P2S C00882 D-erythrose-4-phosphate C4H9O7P C00279 dGDP-nega C10H15N5O10P2 C00361 D-glucarate C6H10O8 C00818 D-gluconate C6H12O7 C00257 D-glucono-?-lactone-6-phosphate C6H11O9P C01236 D-glucosamine-1-phosphate C6H14NO8P C00352 D-glucosamine-6-phosphate C6H14NO8P C00352 D-glyceraldehdye-3-phosphate C3H7O6P C00118 dGMP C10H14N5O7P C00362 dGTP C10H16N5O13P3 C00286 dihydroorotate C5H6N2O4 C00337 dihydroxy-acetone-phosphate C3H7O6P C00111 Diiodothyronine C15H13I2NO4 HMDB00582 dimethylglycine C4H9NO2 C01026 DL-Pipecolic acid C6H11NO2 C00408 D-sedoheptulose-1-7-phosphate C7H15O10P C05382 dTDP-nega C10H16N2O11P2 C00363 dTMP C10H15N2O8P C00364 dTTP-nega C10H17N2O14P3 C00459 dUMP-nega C9H13N2O8P C00365 dUTP-nega C9H15N2O14P3 C00460 ethanolamine C2H7NO C00189 FAD C27H33N9O15P2 C00016 Flavone C15H10O2 C15608 FMN C17H21N4O9P C00061 folate C19H19N7O6 C00504 fructose-1,6-bisphosphate C6H14O12P2 C05378 fructose-6-phosphate C6H13O9P C05345 fumarate C4H4O4 C00122 GDP-nega C10H15N5O11P2 C00035 Geranyl-PP C10H20O7P2 C00341 glucono-?-lactone C6H10O6 C00198 glucosamine C6H13NO5 C00329 glucose-1-phosphate C6H13O9P C00103 glucose-6-phosphate C6H13O9P C00668 glutamate C5H9NO4 C00025 glutamine C5H10N2O3 C00064 glutathione C10H17N3O6S C00051 glutathione disulfide-nega C20H32N6O12S2 C00127 glycerate C3H6O4 C00258 glycerol 3-phosphate C3H9O6P C00093 Glycerophosphocholine C8H21NO6P C00670 glycine C2H5NO2 C00037 glycolate C2H4O3 C00160 glyoxylate C2H2O3 C00048 GMP C10H14N5O8P C00144 GTP-nega C10H16N5O13P3 C00044 Guanidoacetic acid C3H7N3O2 C00581 guanine C5H5N5O C00242 guanosine C10H13N5O5 C00387 guanosine 5-diphosphate,3-diphosphate C10H11N5O17P4 C01228 hexose-phosphate C6H13O9P C05345 histidine C6H9N3O2 C00135 histidinol C6H11N3O C00860 HMG-CoA_pos C27H44N7O20P3S C00356                       homocysteic acid C4H9NO5S C16511 homocysteine C4H9NO2S C00155 homoserine C4H9NO3 C00263 Hydroxyisocaproic acid C6H12O3 HMDB00746 Hydroxyphenylacetic acid C8H8O3 C05852 hydroxyphenylpyruvate C9H8O4 C01179 hydroxyproline C5H9NO3 C01157 hypoxanthine C5H4N4O C00262 IDP-nega C10H14N4O11P2 C00104 Imidazoleacetic acid C6H8N2O2 C02835 IMP C10H13N4O8P C00130 indole C8H7N C00463 Indole-3-carboxylic acid C9H7NO2 HMDB03320 Indoleacrylic acid C11H9NO2 HMDB00734 inosine C10H12N4O5 C00294 isocitrate C6H8O7 C00311 itaconic acid C5H6O4 HMDB0002092 Kynurenic acid C10H7NO3 C01717 Kynurenine C10H12N2O3 C00328 lactate C3H6O3 C00186 L-arginino-succinate C10H18N4O6 C03406 leucine-isoleucine C6H13NO2 C00123 lipoate C8H14O2S2 C00725 lysine C6H14N2O2 C00047 malate C4H6O5 C00149 Maleic acid C4H4O4 C01384 malonyl-CoA-posi C24H38N7O19P3S C00083 methionine C5H11NO2S C00073 Methionine sulfoxide C5H11NO3S HMDB02005 Methylcysteine C4H9NO2S HMDB0002108 Methylmalonic acid C4H6O4 C02170 methylnicotinamide C7H9N2O C02918 myo-inositol C6H12O6 C00137 N6-Acetyl-L-lysine C8H16N2O3 C02727 N-acetyl spermidine C9H21N3O C00612 N-acetyl spermine C12H28N4O C02567 N-acetyl-glucosamine C8H15NO6 C00140 N-acetyl-glucosamine-1-phosphate C6H14NO8P C04256 N-acetyl-glutamate C7H11NO5 C00624 N-acetyl-glutamine C7H12N2O4 HMDB06029 N-Acetyl-L-alanine C5H9NO3 C01073 N-acetyl-L-aspartic acid C6H9NO5 C01042 N-acetyl-L-ornithine C7H14N2O3 C00437 N-Acetylputrescine C6H14N2O C02714 NAD+_nega C21H27N7O14P2 C00003 NADH C21H29N7O14P2 C00004 NADP+_nega C21H28N7O17P3 C00006 NADPH C21H30N7O17P3 C00005 N-carbamoyl-L-aspartate C5H8N2O5 C00438 Ng,NG-dimethyl-L-arginine C8H18N4O2 C03626 nicotinamide C6H6N2O C00153 nicotinate C6H5NO2 C00253 O-acetyl-L-serine C5H9NO4 C00979 ornithine C5H12N2O2 C00077 orotate C5H4N2O4 C00295 orotidine-5-phosphate C10H13N2O11P C01103 oxaloacetate C4H4O5 C00036 p-aminobenzoate C7H7NO2 C00568 pantothenate C9H17NO5 C00864 phenylalanine C9H11NO2 C00079 Phenyllactic acid C9H10O3 C01479 Phenylpropiolic acid C9H6O2 HMDB00563 phenylpyruvate C9H8O3 C00166 phosphoenolpyruvate C3H5O6P C00074 Phosphorylcholine C5H15NO4P C00588 p-hydroxybenzoate C7H6O3 C00156 prephenate C10H10O6 C00254 proline C5H9NO2 C00148 propionyl-CoA-posi C24H40N7O17P3S C00100 purine C5H4N4 C00465 putrescine C4H12N2 C00134 Pyridoxamine C8H12N2O2 C00534 pyridoxine C8H11NO3 C00314 Pyroglutamic acid C5H7NO3 C01879 Pyrophosphate P2H4O7 C00013 pyruvate C3H4O3 C00022 quinolinate C7H5NO4 C03722 retinoic acid C20H28O2 C00777 riboflavin C17H20N4O6 C00255 ribose-phosphate C5H11O8P C00117 S-adenosyl-L-homocysteine-nega C14H20N6O5S C00021 S-adenosyl-L-methioninamine C14H23N6O3S C01137 S-adenosyl-L-methionine C15H22N6O5S C00019 sarcosine C3H7NO2 C00213                       SBP C7H16O13P2 C00447                       serine C3H7NO3 C00065 shikimate C7H10O5 C00493 shikimate-3-phosphate C7H11O8P C03175 S-methyl-5-thioadenosine C11H15N5O3S C00170 sn-glycerol-3-phosphate C3H9O6P C00093 spermidine C7H19N3 C00315 spermine C10H26N4 C00750 S-ribosyl-L-homocysteine-nega C9H17NO6S C03539 succinate C4H6O4 C00042 succinyl-CoA-posi C25H40N7O19P3S C00091 taurine C2H7NO3S C00245 Taurodeoxycholic acid C26H45NO6S C05463 thiamine C12H16N4OS C00378 Thiamine pyrophosphate C12H19N4O7P2S C00068 thiamine-phosphate C12H17N4O4PS C01081 threonine C4H9NO3 C00188 thymidine C10H14N2O5 C00214 thymine C5H6N2O2 C00178 trans, trans-farnesyl diphosphate C15H28O7P2 C00448 trehalose-6-Phosphate C12H23O14P C00689 trehalose-sucrose C12H22O11 C00089 tryptophan C11H12N2O2 C00078 tyrosine C9H11NO3 C00082 UDP-D-glucose C15H24N2O17P2 C00029 UDP-D-glucuronate C15H22N2O18P2 C00167 UDP-N-acetyl-glucosamine C17H27N3O17P2 C00043 UDP-nega C9H14N2O12P2 C00015 Nicotinamide ribotide C11H15N2O8P C00455 UMP C9H13N2O9P C00105 uracil C4H4N2O2 C00106 Urea CH4N2O C00086 Uric acid C5H4N4O3 C00366 uridine C9H12N2O6 C00299 UTP-nega C9H15N2O15P3 C00075 valine C5H11NO2 C00183 xanthine C5H4N4O2 C00385 xanthosine C10H12N4O6 C01762 xanthosine-5-phosphate C10H13N4O9P C00655 Xanthurenic acid C10H7NO4 C02470 dephospho-CoA-posi C21H35N7O13P2S C00882 glutathione disulfide-posi C20H32N6O12S2 C00127 NAD+_posi C21H27N7O14P2 C00003 S-ribosyl-L-homocysteine-posi C9H17NO6S C03539 NADP+_posi C21H28N7O17P3 C00006 glutathione-nega C10H17N3O6S C00051 NADH-nega C21H29N7O14P2 C00004 dTMP-nega C10H15N2O8P C00364 N-carbamoyl-L-aspartate-nega C5H8N2O5 C00438 OBP C5H11O8P 3-phospho-serine C3H8NO6P C01005 arginosuccinic acid C10H18N4O6 C03406 S-adenosyl-L-homoCysteine-posi C14H20N6O5S C00021 3-hydroxybuterate C4H8O3 C01089 Nicotinamide Riboside C11H15N2O5 C03150 NADPH-nega C21H30N7O17P3 C00005 phosphocreatine C4H10N3O5P C02305 Label METABOLITES_END #END