#METABOLOMICS WORKBENCH DavideS_20240227_112104 DATATRACK_ID:4677 STUDY_ID:ST003111 ANALYSIS_ID:AN005095 PROJECT_ID:PR001933 VERSION 1 CREATED_ON February 29, 2024, 3:21 pm #PROJECT PR:PROJECT_TITLE Inhibition of Asparagine Synthetase Effectively Retards Polycystic Kidney PR:PROJECT_TITLE Disease Progression. PR:PROJECT_SUMMARY Polycystic Kidney Disease (PKD) is a genetic disorder characterized by bilateral PR:PROJECT_SUMMARY cyst formation. We showed that PKD cells and kidneys display metabolic PR:PROJECT_SUMMARY alterations, including the Warburg effect and glutaminolysis, sustained in vitro PR:PROJECT_SUMMARY by the enzyme asparagine synthetase (ASNS). Here, we used antisense PR:PROJECT_SUMMARY oligonucleotides (ASO) against ASNS in orthologous and slowly progressive PKD PR:PROJECT_SUMMARY murine models and show that treatment leads to a drastic reduction of total PR:PROJECT_SUMMARY kidney volume (measured by MRI) and a prominent rescue of renal function in the PR:PROJECT_SUMMARY mouse. Mechanistically, the upregulation of an ATF4-ASNS axis in PKD is driven PR:PROJECT_SUMMARY by the amino acid response (AAR) branch of the integrated stress response (ISR). PR:PROJECT_SUMMARY Metabolic profiling of PKD control kidneys treated with ASNS-ASOScr-ASO revealed PR:PROJECT_SUMMARY major changes in the mutants, several of which are rescued by ASNS silencing in PR:PROJECT_SUMMARY vivo. Indeed, ASNS drives glutamine-dependent de novo pyrimidine synthesis and PR:PROJECT_SUMMARY proliferation in cystic epithelia. Notably, while several metabolic pathways PR:PROJECT_SUMMARY were completely corrected by ASNS-ASO, glycolysis was only partially restored. PR:PROJECT_SUMMARY Accordingly, combining the glycolytic inhibitor 2DG with ASNS-ASO further PR:PROJECT_SUMMARY improved efficacy. Our studies identify a new therapeutic target and novel PR:PROJECT_SUMMARY metabolic vulnerabilities in PKD. Altogether, targeted metabolomics analysis PR:PROJECT_SUMMARY performed in Tam-Cre;Pkd1ΔC/flox mouse model kidneys corroborates the central PR:PROJECT_SUMMARY role of ASNS in the metabolic rewiring occurring in PKD, highlighting the PR:PROJECT_SUMMARY therapeutic potential of its inhibition. PR:INSTITUTE San Raffaele University PR:LAST_NAME Stefanoni PR:FIRST_NAME Davide PR:ADDRESS Via Olgettina 58, Milan, Milan, 20132, Italy PR:EMAIL stefanoni.davide@hsr.it PR:PHONE +393337686005 #STUDY ST:STUDY_TITLE Inhibition of Asparagine Synthetase Effectively Retards Polycystic Kidney ST:STUDY_TITLE Disease Progression, investigated with targeted metabolomics in ST:STUDY_TITLE Tam-Cre;Pkd1ΔC/flox mouse model kidneys. ST:STUDY_SUMMARY Polycystic Kidney Disease (PKD) is a genetic disorder characterized by bilateral ST:STUDY_SUMMARY cyst formation. We showed that PKD cells and kidneys display metabolic ST:STUDY_SUMMARY alterations, including the Warburg effect and glutaminolysis, sustained in vitro ST:STUDY_SUMMARY by the enzyme asparagine synthetase (ASNS). Here, we used antisense ST:STUDY_SUMMARY oligonucleotides (ASO) against Asns in orthologous and slowly progressive PKD ST:STUDY_SUMMARY murine models and show that treatment leads to a drastic reduction of total ST:STUDY_SUMMARY kidney volume (measured by MRI) and a prominent rescue of renal function in the ST:STUDY_SUMMARY mouse. Mechanistically, the upregulation of an ATF4-ASNS axis in PKD is driven ST:STUDY_SUMMARY by the amino acid response (AAR) branch of the integrated stress response (ISR). ST:STUDY_SUMMARY Metabolic profiling of PKD or control kidneys treated with Asns-ASO or Scr-ASO ST:STUDY_SUMMARY revealed major changes in the mutants, several of which are rescued by Asns ST:STUDY_SUMMARY silencing in vivo. Indeed, ASNS drives glutamine-dependent de novo pyrimidine ST:STUDY_SUMMARY synthesis and proliferation in cystic epithelia. Notably, while several ST:STUDY_SUMMARY metabolic pathways were completely corrected by Asns-ASO, glycolysis was only ST:STUDY_SUMMARY partially restored. Accordingly, combining the glycolytic inhibitor 2DG with ST:STUDY_SUMMARY Asns-ASO further improved efficacy. Our studies identify a new therapeutic ST:STUDY_SUMMARY target and novel metabolic vulnerabilities in PKD. Altogether, targeted ST:STUDY_SUMMARY metabolomics analysis performed in Tam-Cre;Pkd1ΔC/flox mouse model kidneys ST:STUDY_SUMMARY corroborates the central role of ASNS in the metabolic rewiring occurring in ST:STUDY_SUMMARY PKD, highlighting the therapeutic potential of its inhibition. ST:INSTITUTE San Raffaele University ST:LAST_NAME Stefanoni ST:FIRST_NAME Davide ST:ADDRESS Via Olgettina 58, Milan, Milan, 20132, Italy ST:EMAIL stefanoni.davide@hsr.it ST:PHONE +393337686005 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #FACTORS #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 - B2 - 3152 Sample source:Kidney | Factor:Ctrl-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-1 SUBJECT_SAMPLE_FACTORS - D1 - 3442 Sample source:Kidney | Factor:Ctrl-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-2 SUBJECT_SAMPLE_FACTORS - F4 - 3587 Sample source:Kidney | Factor:Ctrl-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-3 SUBJECT_SAMPLE_FACTORS - G4 - 3788 Sample source:Kidney | Factor:Ctrl-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-4 SUBJECT_SAMPLE_FACTORS - I2 - 4048 Sample source:Kidney | Factor:Ctrl-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-5 SUBJECT_SAMPLE_FACTORS - A4 - 2931 Sample source:Kidney | Factor:Ctrl-Asns-ASO RAW_FILE_NAME(Raw file)=F3-061M-6 SUBJECT_SAMPLE_FACTORS - D3 - 3449 Sample source:Kidney | Factor:Ctrl-Asns-ASO RAW_FILE_NAME(Raw file)=F3-061M-7 SUBJECT_SAMPLE_FACTORS - F6 - 3578 Sample source:Kidney | Factor:Ctrl-Asns-ASO RAW_FILE_NAME(Raw file)=F3-061M-8 SUBJECT_SAMPLE_FACTORS - B1 - 3151 Sample source:Kidney | Factor:KO-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-9 SUBJECT_SAMPLE_FACTORS - C1 - 3365 Sample source:Kidney | Factor:KO-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-10 SUBJECT_SAMPLE_FACTORS - L3 - 4630 Sample source:Kidney | Factor:KO-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-11 SUBJECT_SAMPLE_FACTORS - L4 - 4634 Sample source:Kidney | Factor:KO-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-12 SUBJECT_SAMPLE_FACTORS - N3 - 5560 Sample source:Kidney | Factor:KO-Scr-ASO RAW_FILE_NAME(Raw file)=F3-061M-13 SUBJECT_SAMPLE_FACTORS - B4 - 3147 Sample source:Kidney | Factor:KO-Asns-ASO RAW_FILE_NAME(Raw file)=F3-061M-14 SUBJECT_SAMPLE_FACTORS - F5 - 3580 Sample source:Kidney | Factor:KO-Asns-ASO RAW_FILE_NAME(Raw file)=F3-061M-15 SUBJECT_SAMPLE_FACTORS - I4 - 4047 Sample source:Kidney | Factor:KO-Asns-ASO RAW_FILE_NAME(Raw file)=F3-061M-16 SUBJECT_SAMPLE_FACTORS - K5 - 4606 Sample source:Kidney | Factor:KO-Asns-ASO RAW_FILE_NAME(Raw file)=F3-061M-17 SUBJECT_SAMPLE_FACTORS - L6 - 4629 Sample source:Kidney | Factor:KO-Asns-ASO RAW_FILE_NAME(Raw file)=F3-061M-18 #COLLECTION CO:COLLECTION_SUMMARY Kidney tissue samples were collected and instantly frozen in liquid nitrogen. CO:COLLECTION_SUMMARY Successively kidney tissue samples were grinded in dry ice and weighted. CO:SAMPLE_TYPE Kidney #TREATMENT TR:TREATMENT_SUMMARY Tam-Cre;Pkd1ΔC/flox mice and relative controls were treated with antisense TR:TREATMENT_SUMMARY oligonucleotide targeting Asns (Asns-ASO). As the efficacy/tolerability was TR:TREATMENT_SUMMARY dosed at 50 mg/kg/week, ASOs were administered at the same dosage via weekly TR:TREATMENT_SUMMARY intraperitoneal injection for the first 2 months after Tamoxifen induction, and TR:TREATMENT_SUMMARY every second week after P100 till the end of the experiment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Grinded kidney tissue samples were extracted in a ratio of 15mg/1mL of ice cold SP:SAMPLEPREP_SUMMARY extraction solution (methanol:acetonitrile:water 5:3:2 v/v/v). Suspensions were SP:SAMPLEPREP_SUMMARY vortexed continuously for 30 min at 4°C. Insoluble material was removed by SP:SAMPLEPREP_SUMMARY centrifugation at 18,000 g for 10 min at 4°C and supernatants were isolated for SP:SAMPLEPREP_SUMMARY metabolomics analysis by UHPLC-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY 5MM_NEG_ESI CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm,1.7um) CH:SOLVENT_A 5% acetonitrile/95% water; 1mM ammonium acetate CH:SOLVENT_B 95% acetonitrile/5% water; 1mM ammonium acetate CH:FLOW_GRADIENT 0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min CH:FLOW_GRADIENT 100-0% B, 3-5 min hold at 0% B. CH:FLOW_RATE 0.450ml/min CH:COLUMN_TEMPERATURE 45°C #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Angelo D'Alessandro Lab #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The Q Exactive was run independently in positive and negative ion mode, scanning MS:MS_COMMENTS using full MS from 125-1500 m/z at 70,000 resolution and top 10 data-dependent MS:MS_COMMENTS MS2 at 17,500 resolution. Electrospray ionization was achieved with 45 Arb MS:MS_COMMENTS sheath gas, 25 Arb auxiliary gas, and 4 kV spray voltage. Calibration was MS:MS_COMMENTS performed prior to the run using the PierceTM Positive and Negative Ion MS:MS_COMMENTS Calibration Solutions (Thermo Fisher Scientific). Run order of samples was MS:MS_COMMENTS randomized and technical replicates were injected after every 4 samples to MS:MS_COMMENTS assess quality control. Metabolite assignments and correction for expected MS:MS_COMMENTS natural abundances of 13C isotopes were performed using MAVEN. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples B2 - 3152 D1 - 3442 F4 - 3587 G4 - 3788 I2 - 4048 A4 - 2931 D3 - 3449 F6 - 3578 B1 - 3151 C1 - 3365 L3 - 4630 L4 - 4634 N3 - 5560 B4 - 3147 F5 - 3580 I4 - 4047 K5 - 4606 L6 - 4629 Factors Sample source:Kidney | Factor:Ctrl-Scr-ASO Sample source:Kidney | Factor:Ctrl-Scr-ASO Sample source:Kidney | Factor:Ctrl-Scr-ASO Sample source:Kidney | Factor:Ctrl-Scr-ASO Sample source:Kidney | Factor:Ctrl-Scr-ASO Sample source:Kidney | Factor:Ctrl-Asns-ASO Sample source:Kidney | Factor:Ctrl-Asns-ASO Sample source:Kidney | Factor:Ctrl-Asns-ASO Sample source:Kidney | Factor:KO-Scr-ASO Sample source:Kidney | Factor:KO-Scr-ASO Sample source:Kidney | Factor:KO-Scr-ASO Sample source:Kidney | Factor:KO-Scr-ASO Sample source:Kidney | Factor:KO-Scr-ASO Sample source:Kidney | Factor:KO-Asns-ASO Sample source:Kidney | Factor:KO-Asns-ASO Sample source:Kidney | Factor:KO-Asns-ASO Sample source:Kidney | Factor:KO-Asns-ASO Sample source:Kidney | Factor:KO-Asns-ASO ATP 801.1858716 2415.770433 1516.899484 860.5481252 409.9738399 1112.050164 527.790997 581.5409422 575.7471638 972.2126447 1396.895887 175.7815941 648.3738186 1592.474166 1270.778421 618.3427594 329.4629944 386.2351873 GTP 17.20950615 68.62821822 28.8475634 15.03240134 2.009433136 14.05208056 11.45425347 3.255059784 2.478829677 7.084191035 30.83965294 1.153672861 14.82695634 40.51306431 14.27713912 3.205031186 9.263837453 9.378344663 GDP 407.9271691 368.1326904 205.3437388 206.140396 189.7677945 359.6994986 350.5649116 215.4327331 122.2952841 128.5831889 111.0945403 187.3182678 34.04828037 173.8331185 201.871068 233.9843779 93.25806346 79.17521078 GMP 7023.172214 4302.357409 5387.63239 4429.637661 4620.230934 6615.247213 4899.26375 4752.783126 1107.614159 1778.736643 2257.114867 2690.475004 1027.828428 3598.291929 3804.157761 4942.056501 3728.868738 4066.519053 CTP 27.22691993 41.75900978 12.79101047 60.55906317 70.71407791 50.1203405 131.9451668 59.58745245 68.47964999 15.19104415 19.62687067 39.75531533 22.88528439 38.71943131 37.27633007 91.61460552 76.83311233 68.206565 CDP 80.61257334 72.00478513 47.32190167 28.98623558 20.4363571 57.16367336 63.70714108 64.27302663 20.41945986 54.17210858 50.49728297 12.1797115 1.715339455 20.79247451 46.91687789 31.35246201 28.00165543 13.26076664 CMP 354.6192302 860.4005772 508.0630489 750.1852675 258.3020003 484.5077792 331.1939099 401.1097364 4769.753061 8962.793584 4363.585374 2074.996997 4856.228698 2417.335182 2264.924582 375.0413044 868.2735457 1005.290692 Cytidine 18295.03619 20459.13331 16814.42943 16198.92337 20958.84542 18782.05942 16396.95908 14217.39301 5691.787902 4378.088949 6797.334476 5211.566922 5812.35134 10437.4372 10911.99346 14724.96074 13443.23138 13154.15458 UTP 61.02257055 269.9331711 154.6915367 81.92010129 46.09270042 82.62010633 42.71830145 44.46826942 37.08761654 46.09757193 98.25508255 11.1922008 16.86356535 105.6592385 102.5537289 73.58534706 47.79536885 45.03225482 UDP 923.0630859 901.1435971 775.1602884 525.0961096 402.2615547 1223.374571 641.5143023 619.5992768 338.5752642 378.174755 541.2076646 277.3457693 178.843885 656.5606295 656.4151219 547.8048592 277.5241787 303.2661433 UMP 8221.235349 3742.802624 3672.200134 5321.284978 5918.513296 5043.291851 5964.477735 6172.87549 655.698601 1343.781365 2832.601373 1647.484605 569.0695636 983.7557546 1885.006945 5241.631043 2613.362696 2842.625623 Inosine 10040.746 4040.235866 4889.749007 3976.28904 2530.45618 7624.580235 5932.014441 7370.999134 1794.929942 1180.224363 873.0687925 2462.656781 1067.044447 3489.077064 1581.049078 2219.822328 6341.904624 3344.21475 (S)(+)-Allantoin 1817.634739 2360.494125 3055.795993 2703.802786 2804.989865 1533.805656 2216.247764 2013.820043 31306.2337 18327.70844 27581.68556 44183.55403 21577.51414 23728.89689 13391.41741 3841.367407 7312.966981 8555.907923 Urate 2642.54549 2076.052421 3189.062123 2050.085794 1267.774061 2758.38995 1858.811856 3906.647222 4244.347166 6339.496229 9794.676855 6359.950039 5585.707934 6941.875333 5439.672415 4988.884313 3951.408463 1976.038131 5-6-Dihydrothymine 214.7869395 251.4480951 239.269326 270.3450813 335.0409981 299.6628854 180.6551421 289.7169757 420.4440106 433.5824157 423.1530534 282.6058498 409.2733375 413.1381519 360.2227393 310.9173433 225.8745929 298.6508361 4-Pyridoxate 313.823797 436.5706137 500.3915721 550.5369843 348.772911 230.8019571 532.66429 220.7403809 29410.47758 15628.49788 9893.710637 17358.16365 19666.70991 9742.438848 5511.264112 517.2578283 3183.769988 2997.777867 Adenylosuccinic acid 240.7557735 150.7175598 171.9873017 89.53919024 48.84135296 324.5015806 289.7992302 183.9200724 23.00143542 70.61192928 114.9341937 92.47862224 53.50513287 217.8594325 258.2758574 194.1785493 45.98948057 57.51940819 UDP-glucose 8336.720686 6341.088455 4469.263933 4378.89109 3279.776946 7026.152505 5278.339734 4584.818134 1738.175603 2233.397511 2981.871502 2534.477087 1338.695399 3696.0511 3465.683625 3960.172256 3638.777728 3500.335092 ADP-D-ribose 1509.510606 424.7470056 281.3537959 178.4610508 172.2644166 571.8231772 550.3979806 286.5107075 363.109809 289.3516126 365.7063735 763.9137371 446.8220767 142.0143946 344.3451951 304.4474201 102.1848589 333.6008428 Flavin mononucleotide 42.68121678 66.49973921 32.86530743 34.61692049 23.30346889 41.79576288 59.04850047 34.37819111 18.79780893 16.62200488 16.87409903 12.53150067 15.19603043 21.10084605 38.78374287 43.34231352 34.18213206 40.2134921 FAD 205.9045998 160.8426441 160.0459868 123.9058912 107.2380916 268.2459971 125.6412702 123.0123266 34.31835574 45.810255 49.90070182 32.11573289 29.92674261 109.588186 113.8791935 136.923414 55.62610058 66.01126217 FADH2 50.52735369 13.21034271 12.23040324 7.781543527 34.14914099 21.65497366 58.72279811 51.27940225 1.65710836 1.476518256 1.428787684 1.629296132 1.380262622 7.334414367 9.401196115 15.36032266 1.859309084 15.93935618 NADPH 339.7669982 215.7644292 202.3200883 128.6503953 141.404946 339.2772969 207.8289728 149.7751398 34.70394449 7.15388165 44.99383113 31.30754722 18.93313992 88.0482666 103.1043113 122.4188571 51.4609488 84.26239102 NADP+ 1401.540398 952.9406034 960.5589017 629.8392624 557.7576554 1532.337827 775.8170492 576.7663547 136.1335157 182.271539 211.5322113 179.9663721 70.29929837 404.1045659 346.6562282 655.5897712 249.0139991 355.9655262 NAD+ 12131.22853 11177.5952 10198.92462 11173.13815 9104.110665 12351.21535 8445.901119 9573.519958 3173.394442 1660.505663 3023.905471 2837.167321 2191.54718 6457.711328 6653.867301 9737.66171 7763.665604 7226.71324 NADH 2820.267525 2477.193513 2419.578371 2489.780367 2071.305108 2832.392733 1580.38084 2288.230028 743.8926059 347.6631764 725.5302103 663.8666157 482.628678 1463.463381 1494.976424 2316.106019 1772.232798 1463.751591 Phosphate 38561.47714 30137.27591 30905.34178 34530.21531 31598.39663 33528.48286 31408.61188 29467.72417 9484.940136 10567.15959 13785.90751 15920.27824 13052.42679 14715.14121 26567.06019 41968.86719 20509.04714 23249.19367 Diphosphate 6396.27677 4309.906971 4584.48274 4569.351735 3666.677949 4174.212529 4035.930576 3536.066708 278.1574747 318.9675735 962.9437725 1163.222036 688.3836893 1189.100071 2390.4692 5553.664082 2014.869585 2335.900663 D-Glucose 10560.93997 11669.91263 6971.240224 11556.2678 12662.46033 10895.36737 12530.27433 8320.144261 18176.69171 21341.04315 15966.9393 14490.36226 15692.21014 12231.29907 9766.579074 15820.9597 12555.65196 15353.56832 D-Hexose-phosphate 1630.409438 1452.613437 2128.597609 1159.199471 1121.873648 1594.719905 1077.999728 1138.979909 743.5790186 622.1883173 967.0211733 992.2026594 538.125097 1253.720237 873.22565 1165.209152 1092.820334 1133.563864 D-Fructose 1-6-bisphosphate 144.8857785 239.5131564 160.4984504 104.4918366 47.19005215 106.9388127 76.6806673 107.6552432 114.5081409 88.53104321 130.8036782 152.1467479 96.34916258 248.8242399 102.3981468 38.96769967 19.60237285 29.43721986 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 107.7633345 41.15176742 73.32146948 26.25374063 25.20648127 94.91546003 63.23746143 30.68792206 88.31441415 84.29826419 31.63127293 62.77471921 40.83105134 77.3894079 31.57322293 56.24473104 52.7626743 46.15099273 2-3-Bisphosphoglycerate 20.42459917 26.93094396 9.846024699 5.69035323 4.706978202 33.46248796 5.978283562 7.574302961 15.01040304 19.05332078 12.25454143 4.717803916 16.91086488 22.18520284 32.23773738 6.225601843 3.797500884 5.373581534 2/3-Phospho-D-glycerate 957.1035745 489.4193301 441.9330979 256.9095397 1047.578438 756.970436 429.8810901 313.8408856 299.8859291 283.6932673 390.9096666 566.3793312 200.4136965 490.8828228 312.612679 607.3655439 156.9612512 238.9151853 Phosphoenolpyruvate 85.41119965 83.97257458 45.79780842 37.12231646 159.0005255 95.8145465 68.19710254 35.69010597 47.58422343 60.90729945 79.5973741 95.5119264 39.0662648 52.27326632 21.57764167 65.59713301 16.0351795 56.80769623 Pyruvate 1312.050037 1251.252984 1404.660968 1356.890862 937.0482662 1408.637241 1224.794959 1248.328295 1384.089688 1216.996721 1360.816124 1199.406498 1362.183207 2124.630263 1386.895269 1323.966102 936.882992 856.6486236 Lactate 51020.03708 26697.96563 49919.06934 53912.70719 30689.47775 49735.41975 29678.44445 48953.25173 64400 84600 110000 134000 65700 69639.33465 75953.51163 53016.65717 51883.88278 50950.06006 Mannitol/Sorbitol 2850.881508 24798.6009 13209.89636 1612.198671 65061.86654 5379.090673 5745.606584 2158.43113 4631.278544 14236.02461 9821.290958 3938.440486 4371.194873 5016.099591 13093.88562 8492.779816 3549.365159 4443.187339 D-Ribose 570.6635798 512.2026827 778.206511 1030.749293 1096.281527 638.2655678 481.3324999 494.0303013 12281.84993 9654.629285 7384.147104 6942.495201 6536.757278 3146.476174 3671.122243 1217.277534 1927.94378 2447.733645 D-Rhamnose 364.824146 182.5529897 179.064123 469.3950107 379.0262486 292.7987782 154.9807666 284.3916017 3045.485485 2105.105975 3022.262932 2012.878898 1011.08243 1277.88317 2041.883498 437.9148693 552.2166342 992.8955102 D-Arabitol/Xylitol/Ribitol 159.1207829 176.4586316 180.7956762 236.8748907 278.1045513 183.6435953 139.811759 139.0291296 2302.621379 4087.868244 4575.955051 1893.728453 2349.539609 1589.680063 1533.967614 203.7962062 487.7881402 653.3967 Acetyl-CoA 107.1233179 9.665375933 13.3357649 75.0932317 102.3709326 53.61072471 182.5790051 84.37835076 108.1891196 121.8615414 121.0554344 145.9670747 70.43930958 35.31358434 129.306391 114.4739 61.15550404 179.2625541 cis-Aconitate 1600.611624 1597.153109 2093.473019 3468.421616 1358.877723 1434.199903 4136.718498 1023.643395 27018.31228 23573.49324 30504.30958 19847.44029 24873.11456 22262.96842 17949.94981 2253.426804 6133.799429 4072.733413 Citrate 9455.718742 5472.187673 9662.153885 17748.49641 8776.054825 19081.19024 16572.06146 19667.74622 55033.46962 108682.3773 160847.1535 41721.07131 111727.1108 55256.08352 42310.39566 38367.07429 18125.24153 22439.46159 2-Oxoglutarate 294.4974295 126.7757747 434.7754145 258.4272238 355.6021742 285.9253717 324.7623053 469.3723077 1724.528116 1989.609176 2883.612264 1731.545696 2570.378797 1560.751914 1478.29845 804.6286993 968.001276 824.9441407 2-Oxoglutaramate 271.6751814 430.3473265 537.1391906 555.6644374 450.5652309 343.5859031 188.9377253 503.4658505 1819.738924 1319.903112 1411.293615 935.0255703 926.6694044 711.7016325 876.1335064 478.8587432 585.49426 1237.635973 Succinate 10228.38831 11346.57658 20579.63299 17377.49665 11469.37555 18338.06359 12799.29969 20811.93504 5956.349025 5286.080585 5990.763293 5756.99469 6193.659035 17212.54128 10104.37911 13744.99705 11285.84852 7455.023714 Fumarate 6380.649688 5502.021 3243.062102 6376.244927 4810.122812 5211.305493 6160.270079 3040.330869 1291.165042 1585.36202 2971.46535 776.5347677 1057.467471 4202.801392 6198.825129 6903.380311 3009.789577 2207.643559 Malate 11536.9454 7936.346522 11989.57478 12599.9479 9449.452096 19495.55675 16860.28792 13164.68826 8386.994135 9954.68865 10837.28851 9528.923984 11327.1339 17735.33567 18461.71316 19074.38814 9801.389191 9582.676352 Oxaloacetate 1.075568566 10.02779442 19.25863825 11.84172452 14.9897055 12.49889855 52.35351867 8.076070798 93.91792319 218.340207 116.9280177 46.05594732 211.0459532 113.2994076 94.13576375 27.10721092 14.58288361 21.02740361 2-Hydroxyglutarate 854.1572683 1800.50157 1668.726013 1443.839622 2100.349241 914.5220068 869.8038622 1147.320134 1596.498898 2651.644497 2736.556661 1930.963605 1645.778917 1709.818838 1774.882796 1739.161382 1579.419291 2056.602592 Itaconate 1422.777365 1070.848942 1327.490931 1582.334544 1667.874137 1427.845264 1816.040659 1638.766241 8065.584304 7294.299669 9917.427993 6274.078445 8288.186697 7069.437508 5513.622075 1581.376821 1968.298227 1537.32921 6-Phospho-D-gluconate 81.26058587 350.9523368 239.8818352 213.9833958 85.20197987 39.67341789 310.8454185 49.53640997 5615.1471 9212.151012 3776.437352 11395.95607 2434.283438 1747.68652 1425.002701 126.9156795 640.9526761 415.7510399 Sedoheptulose 1-phosphate 508.0207101 295.4921353 487.0243847 287.192081 328.4310509 567.8090294 368.7485153 545.6366557 297.1595426 425.4712279 383.0267511 318.8536924 570.1163642 428.9755253 254.5942984 320.2117208 402.050116 326.0719405 alpha-D-Ribose 1-phosphate 1866.34854 904.1298823 1051.443508 903.4718462 578.8479677 1207.862517 873.1036072 931.5156618 1400.596703 1570.826563 1055.77915 974.9519113 856.2522716 1215.671722 869.2336918 945.0912273 981.117429 777.7424425 5-Phospho-alpha-D-ribose 1-diphosphate 52.37061996 35.54668416 57.61950798 18.42405769 41.65697503 46.22724185 35.18157105 39.50088725 1.117217357 6.202955697 2.61563174 9.66595732 1.00546048 8.468185366 8.838136153 25.67062112 19.49691476 11.0734691 Glutathione 117168.813 135612.8255 99586.24114 159627.3177 158389.6742 134434.3542 145959.5506 150091.5328 5836.479331 2720.851787 11192.13703 7582.87911 2896.799931 83456.74313 70762.37215 117422.2971 86855.75469 82912.67735 Glutathione disulfide 5274.960285 7194.706669 8115.592497 6915.094884 6060.165698 6424.179542 4873.637324 6704.622799 1264.8904 1983.763351 2969.937584 1947.617275 1620.00201 4573.844489 3495.833411 6171.503878 4721.643735 5134.685095 5-Oxoproline 5760.440452 4273.71371 3562.508027 5574.098909 7389.176744 10054.86572 5297.937987 7253.830449 3864.398671 5510.690244 4595.416851 3921.669492 3245.523361 4050.781023 3548.481401 3823.027839 3566.284083 6257.829033 S-Glutathionyl-L-cysteine 1445.845612 463.9279549 880.883864 1159.8218 1254.244626 2505.406174 1066.745398 2212.870865 2443.179678 4090.50804 2093.089164 1687.128069 3123.033 574.527374 224.8871562 1050.955847 409.9627451 846.5069609 Ascorbate 202112.2203 160235.491 94316.45588 192561.6424 140218.4406 141543.6947 170482.7455 86555.87641 37137.90019 43322.59794 94720.43394 17511.60339 22926.97277 114431.7271 178825.6487 210525.3905 85736.06034 66835.83497 Dehydroascorbate 3081.367582 2433.1357 3883.199885 3305.436529 4369.457964 2648.222964 4136.718498 4080.404125 2028.145081 1323.142282 1845.588521 4250.784467 1669.140474 4231.585371 2059.730814 3050.624798 3849.629841 4072.733413 Cystathionine 21.81264728 25.63544174 180.0529626 143.3535491 193.2453113 61.50367656 33.49364265 62.48763183 49.77863357 122.7668001 132.2963745 127.5782811 97.68613637 92.96039139 59.52697944 88.64590622 16.2495641 47.36429144 Folate 185.1668978 116.890882 217.3170629 97.27409864 65.12769566 96.2905132 104.4230744 83.88815211 58.95043269 155.8279243 162.6758357 82.03027133 102.4630449 106.7528793 131.003257 138.7617068 93.11172694 91.60167435 10-Formyldihydrofolate 2096.663729 2262.398285 2323.348242 1658.864398 2664.770787 2024.696768 1679.08243 1421.380952 235.0493506 277.9596813 408.8897382 336.5390505 355.0543502 758.6720204 1089.306472 1542.256829 1010.280416 1160.790618 Carbamoyl phosphate 25.24958518 10.38915788 37.39105371 14.77596809 4.947901041 41.85609656 11.54796669 9.8537868 278.1615931 162.0951498 431.4025558 167.6856309 140.4264173 121.4700047 86.95712996 84.00374743 42.18301677 20.64430811 Argininosuccinate 22.90811162 64.62675929 110.404036 59.37827094 108.1869899 172.5314568 30.77462724 108.1743775 548.3291201 359.6922296 624.2877841 502.4035558 280.4524394 160.3820188 100.4331948 66.77727486 76.63002658 84.37592776 3-Hydroxyisobutyrate 692.8001829 1106.668678 2610.973785 782.2462916 740.2777432 1929.818418 769.9068393 2499.500427 2657.902216 3344.430269 4648.76241 1840.356113 3462.835961 2058.338226 1665.778878 842.6369179 1019.557705 875.0205837 N-Acetylneuraminate 593.0633331 974.2484758 820.8026167 768.8150859 714.9883698 920.2201404 766.0017265 1079.828712 3244.750552 3034.031066 3277.862776 2795.865353 2724.769397 1982.757168 1858.740316 684.8958429 1147.028992 1924.457209 N-Glycoloyl-neuraminate 652.79197 1850.560774 831.7408091 1239.417644 1444.863659 1204.681754 1518.538198 1931.671376 7281.687311 6804.391786 4787.883487 6185.529229 4962.770611 2271.603139 2432.776076 1598.313599 1214.056473 1577.904277 UDP-D-glucuronate 768.7843521 408.199948 762.412114 440.7436594 273.0832001 1944.542614 393.1685414 664.1377367 241.0016443 212.5167149 318.7931174 219.0293595 100.6654714 572.8446635 448.1758967 288.3076817 63.5204042 96.69579203 UDP-N-acetyl-D-glucosamine 9376.08362 11028.62909 6153.14263 5803.819825 4710.08602 8015.665378 8344.504896 5314.51004 3434.118296 4032.704159 4422.18502 3732.042869 3554.537629 4445.450932 4508.499973 5561.662537 4985.400166 5038.189711 CMP-N-acetylneuraminate 660.1040774 773.3367887 710.5378267 671.3554747 532.9011065 756.075966 612.7610574 656.4392244 189.1476337 285.0469598 342.6563633 228.222226 285.0446643 573.4057795 392.9776344 600.3192014 450.7219608 510.3756122 Glycolate 633.033033 917.0406528 602.8335114 593.5039367 587.9166235 763.1045823 603.6246851 669.471655 894.870447 962.076083 1056.389746 566.5676876 1173.615946 795.6391118 872.9925317 646.9395294 638.8307647 623.363728 Phosphocreatine 385.1676639 643.7956216 434.9977034 438.2014211 360.5779002 400.0936063 608.4024608 330.6136649 809.2052403 875.6458456 682.6938449 830.780663 753.910058 496.9753955 429.3373176 457.1214895 650.6903353 402.3416413 N-Acetyl-L-citrulline 108.0267657 106.1161018 118.6346267 85.56755974 99.06301317 68.40397583 96.17290837 52.37116832 1118.514476 1648.06929 1523.785908 999.2319134 1006.392519 982.7871319 525.2666123 155.0622559 327.6818334 363.8696111 N-Acetyl-L-ornithine 211.931879 217.6101185 486.3113847 478.963825 456.7266679 308.5727709 291.6678742 272.1247119 765.5532163 490.3931215 845.6544471 960.0490512 952.1079837 416.3785972 182.786873 217.694796 285.1140386 505.6117369 Taurine 81562.09649 77600.24726 96283.12942 94352.13776 84525.64372 79241.11641 67287.45689 81448.21543 47244.07232 40502.72192 50572.07719 42528.64422 52214.48941 80641.78963 67431.70198 79874.57819 62813.07915 60195.6385 Hypotaurine 329.7818103 522.3875768 1134.574383 567.108272 843.2781205 1080.677655 728.8127393 439.5572815 279.3002386 129.4373606 442.1801165 371.12803 127.4491734 1062.912593 536.8254757 1049.754804 831.6390431 572.946302 sn-glycero-3-Phosphoethanolamine 24848.69326 20529.00502 23174.15714 20712.89805 23999.77567 19661.14976 15138.04419 17897.07737 4983.222016 5255.024086 7774.630322 6166.464035 5558.112202 13108.58941 12067.9933 17465.13278 14525.25444 12220.67298 Glycerol 3-phosphate 10178.42348 10529.31486 11194.84569 9255.239625 8288.158641 13906.20314 10791.84703 12021.14776 7115.043492 7104.974009 8552.860043 7261.969182 7079.509542 11902.86832 8893.375876 8953.387239 9270.374455 7285.224892 Phosphoethanolamine 9004.283016 6644.927702 6012.570304 6811.17874 4545.934066 5255.69615 6047.234524 5720.59356 4040.779129 5162.596793 7239.894366 4685.138035 5066.287597 5858.66892 8688.660332 7602.785977 8202.708317 6874.421621 sn-glycero-3-Phosphocholine 122.0488139 114.5837513 99.01734597 107.1525342 152.8146035 115.7907884 90.98919066 142.8553035 131.8176405 124.7270973 127.4095637 295.3429294 167.8849057 101.6298003 108.2584684 150.909487 249.569249 145.2739688 Sphingosine 1-phosphate 184.7468259 186.9210232 208.4575503 202.9732785 126.236066 159.9294277 124.2530435 185.1963564 91.01206889 110.0245812 94.56375503 70.44665509 113.2222541 169.5572866 143.2677238 201.6239218 120.3561817 102.6864456 Butanoic acid 183.0287906 130.2194799 139.3172117 125.0406464 188.9381079 139.6388332 195.3835461 165.4397149 300.9410823 466.1585188 235.9530026 219.9863175 273.6137099 170.8351009 179.9562976 155.5487691 166.4826256 177.4408398 Hexanoic acid (caproate) 392.5412391 262.4422717 302.2171113 334.8466479 335.9409518 392.1168313 342.9168997 358.2723509 310.727074 336.4780929 273.7310341 253.7648668 261.8124189 290.6194799 300.2491242 321.4392897 264.1421983 309.5338097 Heptanoic acid 508.2682388 413.8482188 425.0597003 560.4422131 520.3402684 507.4782129 488.4292153 578.7134274 357.8109604 463.660277 403.0292635 384.7751378 293.4921391 426.9569102 375.4085804 616.655713 471.4201296 508.3274111 Octanoic acid (caprylate) 3607.546518 2616.843824 4517.57475 3520.433249 3472.701401 3767.444192 3528.759447 3844.30689 2819.883671 3441.51355 2775.249439 2624.962153 1867.895435 3015.524438 2867.461212 4074.696044 2877.67735 3380.030533 Nonanoic acid (pelargonate) 23650.03458 17083.91818 17934.59563 22542.02164 24875.37178 22006.14305 25053.92146 24904.70284 20920.0264 18275.19308 20636.30571 22684.9022 17877.00472 23158.2036 20989.37524 23099.45219 21683.32278 25578.96031 Decanoic acid (caprate) 20325.56219 12047.41691 16854.3962 20866.65661 20973.39618 19751.51495 21687.19958 20639.51937 21109.67087 16990.9642 15667.41893 20369.83934 14816.29514 18878.60964 19264.95081 20076.80923 20308.83072 20928.31561 Dodecanoic acid 11816.34549 5547.925395 8675.897492 9357.554038 11028.8038 13631.61334 11800.6623 10686.72832 11935.94738 8506.389431 8366.013495 10102.49937 6457.219076 10567.19784 8902.164994 9506.438533 8437.418065 10217.34453 Tetradecanoic acid 14885.32516 13162.60958 16321.55274 39513.39779 18458.92033 23171.7724 18075.72907 16508.49365 13561.97119 18029.2202 18445.37703 13428.75713 13291.23269 13908.83018 16627.80733 14541.65433 13143.16181 15131.89742 Hexadecanoic acid 126850.4625 87793.90249 113268.4697 153167.8516 117093.075 147856.2504 123578.327 121106.7255 135727.4717 113037.0093 101344.6131 103988.1456 100000.179 123451.502 104359.885 143377.3965 105108.2481 114539.8567 Octadecanoic acid 40073.85072 34480.72232 38938.15181 31681.70962 35464.03996 39916.36839 39554.79285 35611.14164 43307.46056 45001.61023 41106.34253 37804.50607 44545.5249 41388.49464 35726.24695 41238.15379 33252.20971 43161.71067 Tetradecenoic acid 1876.595284 980.2457862 1421.610499 15216.74071 1438.739842 2673.00134 1831.357852 1740.638138 2328.613806 1698.785256 1381.233097 1939.73742 914.9422062 1725.610429 1589.05901 1636.181281 1978.925 1510.398189 Hexadecenoic acid 9700.426558 9673.148666 11294.28694 127704.9148 19229.31994 26432.76216 19205.90609 14986.68313 25175.09702 12669.23171 9055.423644 16471.40898 10029.49307 13782.4898 9882.949962 12172.89904 14196.30014 12224.7755 Octadecenoic acid 42165.98471 21856.0445 32100.69753 79168.33711 24194.5212 45588.01478 30563.58384 30097.37291 23601.08995 23974.48719 24603.11571 19857.24707 23244.34766 31701.82053 25356.33751 32569.65028 17045.3797 21010.73591 Octadecadienoic acid 37986.80503 20819.86718 30219.75997 62217.83703 23860.35108 46069.3886 30345.61576 35623.71574 13374.32888 29433.04975 20421.99763 11928.12619 30780.4552 33516.72492 29841.32545 32177.91475 12288.04006 19097.73822 Octadecatrienoic acid 3678.660327 1909.818456 3224.503189 5757.497144 2025.526965 3918.908546 2908.409932 3522.673888 1192.909539 2069.756938 1459.480732 1088.782211 1782.558608 2372.365555 2248.071971 2343.536942 1325.812684 1732.244351 Eicosatetraenoic acid 40874.78013 27134.32302 33777.03177 35223.41044 23828.99234 59668.71226 29775.29229 31394.66049 11842.14408 22808.13094 20323.9426 10379.00972 16786.99851 20751.50029 20118.53586 26030.87553 13761.26941 16922.15097 Eicosapentaenoic acid 2880.936924 1628.374117 1964.996569 3396.634468 1632.954864 4031.192971 1522.658575 2054.055891 460.3212539 738.2308173 389.001617 311.9051627 496.6280137 1288.805804 1118.248456 974.4147701 425.3517357 744.567348 Docosahexaenoic acid 41734.15489 26689.11569 30948.36918 46431.21919 26152.15312 52245.88641 28376.58298 32360.76207 8157.688955 13187.36245 11180.66731 7207.37769 10923.22726 19890.07236 17135.5281 17907.91711 13044.81347 11576.88539 Dodecanedioic acid 689.3000939 803.0401051 623.7130227 510.0439161 427.3586183 630.9280826 507.2443296 452.2864544 607.1653274 850.5834691 698.9037228 540.5702878 688.3417332 463.7098848 634.5419251 510.8089469 452.3681989 486.1670249 (8Z-11Z-14Z)-Icosatrienoic acid 5751.989279 2542.962692 3728.827929 4796.935309 2433.903409 7465.391608 3581.512008 4014.48574 602.4743972 867.8051413 1039.930682 523.6360601 566.8331976 2872.322518 2178.668291 2483.965164 877.1436429 1696.243655 (5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid 2880.936924 1628.374117 1964.996569 3396.634468 1632.954864 4031.192971 1522.658575 2054.055891 460.3212539 738.2308173 389.001617 311.9051627 496.6280137 1288.805804 1118.248456 974.4147701 425.3517357 744.567348 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 1791.318395 1669.688837 2271.478163 3726.404928 1393.566173 2936.116313 1493.979168 1617.021718 474.5024422 895.7807303 533.1471048 383.1333632 1080.013497 1187.673306 1103.133265 861.3016786 590.0104791 666.5923645 Taurocholate 3308.99579 2233.417915 486.2962091 5857.36305 9709.077948 1542.620279 695.46982 1487.568417 1174.656944 11554.11555 13571.4464 780.1662088 8355.005418 3747.782175 824.8445652 4604.245503 26069.86035 4191.830298 Taurochenodeoxycholate 162.0072149 166.2730998 5.356992902 202.0453965 364.6204864 45.63420483 34.51764121 64.58440778 166.5743171 305.8276381 1193.872491 116.3129324 342.7782785 305.9962279 87.91917165 153.2487033 1349.624409 225.6228558 Prostaglandin E2 8.520032203 7.49198851 8.373769649 9.797003559 10.73962626 17.16039574 9.792392205 21.25053651 54.37185315 35.64255139 43.18478019 41.36135703 97.33738999 17.54260505 45.37072258 7.206519438 12.74802388 6.99525924 N5-Methyl-L-glutamine 39.78759226 40.5925515 49.75970866 63.21340995 35.55291309 83.18795578 35.97395418 50.46853853 186.1938678 117.5852121 41.96993841 111.5154284 127.2456668 53.57848604 69.7519424 26.68578725 53.50392137 70.87867621 D-Ribitol 5-phosphate 214.8574616 148.3542409 216.5786851 143.8160872 200.3612832 230.7429124 163.4767014 173.8050627 222.3785848 167.49493 168.3438731 181.6225572 176.2372458 144.0112026 116.3812356 134.256965 163.9401322 119.2674508 D-Ribose 5-diphosphate 217.4810618 259.6730364 217.3574887 164.5466477 187.2087227 180.8216916 133.1617685 174.6439312 113.6101129 149.8093169 158.548317 138.8804338 205.6629373 194.6186429 197.7074593 202.932215 193.7457248 124.295293 S-Acylglutathione 296.7244226 370.9498756 369.022952 338.4598528 334.8582528 345.647367 328.6234882 346.2537549 513.8748085 402.5552479 422.7512178 424.6350375 336.5978402 465.8191711 341.0305295 407.5601482 372.0253056 317.1802913 9-Oxononanoic acid 1038.662942 1243.985001 1094.832445 1080.855172 1133.143664 1131.08998 909.9980085 1042.578767 1210.001134 1221.159182 1218.927216 926.4206004 1035.560353 1105.230563 965.0440044 1111.930799 969.1305872 1007.281761 N-Acetylmethionine 177.470936 73.04541313 166.6616727 169.0526647 619.7746256 173.6059941 133.6968692 133.5711282 411.3480642 627.0290911 387.3470897 379.4757791 340.7974113 273.4851633 243.1132261 216.4896717 122.7887474 142.9508208 10-Hydroxydecanoic acid 541.2340626 756.0175589 577.5735966 533.1135654 573.6709069 569.8796752 568.1124147 534.5542309 560.6272539 496.5018901 545.2262758 546.7568474 630.6466319 540.5890342 530.6727105 533.5421816 494.6926733 560.7148645 Oxalosuccinate 229.6831682 157.0466939 164.765738 292.0869259 190.4077219 201.7529785 170.2797235 130.1106999 232.9429975 222.9560242 245.2319493 199.0019795 219.7940077 176.5342547 313.3942882 249.7456179 128.757645 80.49268579 Orotidine 5--phosphate 45.37558776 4.248157802 16.63055172 12.78811681 3.086695096 3.889097249 1.816374934 32.65887824 226.558326 389.9087543 67.82122152 84.58955 138.8665793 208.2999862 28.27369714 23.54433953 13.5128984 20.17391615 Orotate 58.41044775 57.86027942 69.36943084 108.0873695 64.43367225 77.34710449 37.14455108 112.1614201 251.7767342 542.3416845 636.2342291 289.8906994 555.2542476 523.2937527 494.9652301 379.9181217 201.7821506 178.3800082 (S)-Dihydroorotate 9.607909997 2.423581044 1.774756349 1.606027627 20.43817354 4.335547045 19.11175109 2.795223488 58.27378208 85.09118277 216.2823046 173.8457286 148.2849516 29.60478582 30.63868363 6.062423705 1.820007068 70.315757 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID m/z r.t. ATP C00002 505.9886 0.5403146 GTP C00044 521.9819 0.9512404 GDP C00035 442.0172 0.5721593 GMP C00144 362.0512 0.6173618 CTP C00063 481.9811 0.7012378 CDP C00112 402.0096 0.661194 CMP C00055 322.0467 1.802034 Cytidine C00475 242.0798 0.6526581 UTP C00075 482.9613 0.5445138 UDP C00015 402.9947 0.5552613 UMP C00105 323.0284 0.6058354 Inosine C00294 267.0731 0.66558 (S)(+)-Allantoin C02350 157.0372 0.6973007 Urate C00366 167.0215 0.644594 5-6-Dihydrothymine C00906 127.0513 0.6683189 4-Pyridoxate C00847 182.0457 0.6882957 Adenylosuccinic acid C03794 462.0669 0.5390517 UDP-glucose C00029 565.0477 0.5572492 ADP-D-ribose C01882 558.0643 0.5782607 Flavin mononucleotide C00061 455.0974 1.74925 FAD C00016 784.1504 1.72258 FADH2 C01352 786.1632 1.190622 NADPH C00005 743.0712 0.5574369 NADP+ C00006 742.0682 0.5575645 NAD+ C00003 662.1041 0.6559031 NADH C00004 663.1055 0.6589495 Phosphate C00009 96.96964 0.6049907 Diphosphate C00013 176.9359 0.5951959 D-Glucose C00031 179.0561 0.6525758 D-Hexose-phosphate C02965 259.0225 0.5869842 D-Fructose 1-6-bisphosphate C00354 338.989 0.5762107 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 163.3571 0.5905917 2-3-Bisphosphoglycerate C03339 264.952 0.5556227 2/3-Phospho-D-glycerate C00631 184.9856 0.5718318 Phosphoenolpyruvate C00074 166.9751 0.5494692 Pyruvate C00022 87.00879 0.5989962 Lactate C01432 89.02442 0.6230096 Mannitol/Sorbitol C00392 181.0717 0.6618813 D-Ribose C00121 149.0456 0.614923 D-Rhamnose C01684 163.0614 0.6378677 D-Arabitol/Xylitol/Ribitol C01904 151.0614 0.6690851 Acetyl-CoA C00024 806.9869 1.36513 cis-Aconitate C00417 173.009 0.5779887 Citrate C00158 191.0197 0.5789075 2-Oxoglutarate C00026 145.0143 0.6036493 2-Oxoglutaramate C00940 144.0304 0.6193206 Succinate C00042 117.0194 0.5916425 Fumarate C00122 115.0037 0.6221092 Malate C00149 133.0143 0.5772347 Oxaloacetate C00036 130.9996 0.5818399 2-Hydroxyglutarate C02630 147.0299 0.5875902 Itaconate C00490 129.0193 0.6258615 6-Phospho-D-gluconate C00345 275.0229 0.6724375 Sedoheptulose 1-phosphate C06222 289.0336 0.5993381 alpha-D-Ribose 1-phosphate C00620 229.0118 0.6016158 5-Phospho-alpha-D-ribose 1-diphosphate C00119 388.9434 1.189675 Glutathione C00051 306.0765 0.6215039 Glutathione disulfide C00127 611.1449 0.559787 5-Oxoproline C01879 128.0354 0.62391 S-Glutathionyl-L-cysteine C05526 425.0806 0.5957296 Ascorbate C00072 175.0248 0.6113561 Dehydroascorbate C05422 173.0089 0.6858628 Cystathionine C00542 221.0603 0.6468629 Folate C00504 439.1252 2.003416 10-Formyldihydrofolate C03204 471.1515 0.6411348 Carbamoyl phosphate C00169 139.9828 0.6821976 Argininosuccinate C03406 289.1154 0.5943944 3-Hydroxyisobutyrate C01188 103.0401 0.6339058 N-Acetylneuraminate C00270 308.0987 0.6106778 N-Glycoloyl-neuraminate C03410 324.0938 0.6000519 UDP-D-glucuronate C00167 579.0272 0.5360501 UDP-N-acetyl-D-glucosamine C00043 606.0738 0.5604249 CMP-N-acetylneuraminate C00128 613.1392 0.5581873 Glycolate C00160 75.00879 0.628887 Phosphocreatine C02305 210.0286 0.5626898 N-Acetyl-L-citrulline C15532 216.0986 0.6394706 N-Acetyl-L-ornithine C00437 173.0932 0.6773399 Taurine C00245 124.0074 0.6530264 Hypotaurine C00519 108.0125 0.6548027 sn-glycero-3-Phosphoethanolamine C01233 214.0485 0.6369681 Glycerol 3-phosphate C00093 171.0059 0.6063825 Phosphoethanolamine C00346 140.0117 0.6196529 sn-glycero-3-Phosphocholine C00670 257.1031 1.034987 Sphingosine 1-phosphate C06124 378.2414 3.845306 Butanoic acid C00246 87.04517 0.7933542 Hexanoic acid (caproate) C01585 115.0765 1.837178 Heptanoic acid C17714 129.0921 1.954492 Octanoic acid (caprylate) C06423 143.1077 2.087083 Nonanoic acid (pelargonate) C01601 157.1235 2.169912 Decanoic acid (caprate) C01571 171.1391 2.248706 Dodecanoic acid C02679 199.1704 2.436569 Tetradecanoic acid C06424 227.2017 2.688242 Hexadecanoic acid C00249 255.2329 3.063805 Octadecanoic acid C01530 283.2642 3.654229 Tetradecenoic acid C08322 225.186 2.481483 Hexadecenoic acid C08362 253.2173 2.751122 Octadecenoic acid C00712 281.2486 3.117375 Octadecadienoic acid C01595 279.2329 2.784191 Octadecatrienoic acid C06427 277.2173 2.579636 Eicosatetraenoic acid C00219 303.2329 2.687273 Eicosapentaenoic acid C06428 301.2173 2.519384 Docosahexaenoic acid C06429 327.233 2.591034 Dodecanedioic acid C02678 229.1445 1.864944 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.2488 2.872481 (5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid C06428 301.2173 2.519384 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.2487 2.714124 Taurocholate C05122 514.2844 1.810464 Taurochenodeoxycholate C05465 498.2891 1.839493 Prostaglandin E2 C00584 351.2175 1.852087 N5-Methyl-L-glutamine C03153 159.0776 0.6759889 D-Ribitol 5-phosphate C01068 231.0292 0.5803235 D-Ribose 5-diphosphate C01095 308.9799 0.7411006 S-Acylglutathione C02589 333.0593 0.5970057 9-Oxononanoic acid C16322 171.1027 1.838229 N-Acetylmethionine C02712 190.0529 0.6782726 10-Hydroxydecanoic acid C02774 187.134 1.858791 Oxalosuccinate C05379 189.0041 0.6015235 Orotidine 5--phosphate C01103 367.0148 1.547138 Orotate C00295 155.0098 0.6260167 (S)-Dihydroorotate C00337 157.0255 0.6116 METABOLITES_END #END