#METABOLOMICS WORKBENCH chenweiyi_20210701_091947 DATATRACK_ID:2734 STUDY_ID:ST001856 ANALYSIS_ID:AN003009 PROJECT_ID:000000 VERSION 1 CREATED_ON July 6, 2021, 7:09 pm #PROJECT PR:PROJECT_TITLE Anti-anemia drug FG4592 retards the AKI to CKD transition by improving vascular PR:PROJECT_TITLE regeneration and anti-oxidative capability PR:PROJECT_SUMMARY Acute kidney injury (AKI) is a known risk factor for the development of chronic PR:PROJECT_SUMMARY kidney disease (CKD), with no satisfactory strategy to prevent the progression PR:PROJECT_SUMMARY of AKI to CKD. Damage to the renal vascular system and subsequent hypoxia are PR:PROJECT_SUMMARY common contributors to both AKI and CKD. Hypoxia inducible factor (HIF) is PR:PROJECT_SUMMARY reported to protect the kidney from acute ischemic damage and a novel HIF PR:PROJECT_SUMMARY stabilizer, FG4592 (Roxadustat), has become available in the clinic as an PR:PROJECT_SUMMARY anti-anemia drug. However, the role of FG4592 in the AKI-to-CKD transition PR:PROJECT_SUMMARY remains elusive. In the present study, we investigated the role of FG4592 in the PR:PROJECT_SUMMARY AKI-to-CKD transition induced by unilateral kidney ischemia-reperfusion (UIR). PR:PROJECT_SUMMARY The results showed that FG4592, given to mice 3 days after UIR, markedly PR:PROJECT_SUMMARY alleviated kidney fibrosis and enhanced renal vascular regeneration, possibly PR:PROJECT_SUMMARY via activating the HIF-1α/vascular endothelial growth factor A (VEGFA)/VEGF PR:PROJECT_SUMMARY receptor 1 (VEGFR1) signaling pathway and driving the expression of the PR:PROJECT_SUMMARY endogenous antioxidant superoxide dismutase 2 (SOD2). In accordance with the PR:PROJECT_SUMMARY improved renal vascular regeneration and redox balance, the metabolic disorders PR:PROJECT_SUMMARY of the UIR mice kidneys were also attenuated by treatment with FG4592. However, PR:PROJECT_SUMMARY the inflammatory response in the UIR kidneys was not affected significantly by PR:PROJECT_SUMMARY FG-4592. Importantly, in the kidneys of CKD patients, we also observed enhanced PR:PROJECT_SUMMARY HIF-1α expression which was positively correlated with the renal levels of PR:PROJECT_SUMMARY VEGFA and SOD2. Together, these findings demonstrated the therapeutic effect of PR:PROJECT_SUMMARY the anti-anemia drug FG-4592 in preventing the AKI-to-CKD transition related to PR:PROJECT_SUMMARY ischemia and the redox imbalance. PR:INSTITUTE Children's Hospital of Nanjing Medical University PR:LAST_NAME Weiyi PR:FIRST_NAME Chen PR:ADDRESS 72 Guangzhou Road, Nanjing 210008, P. R. of China PR:EMAIL chen.weiyi@qq.com PR:PHONE +862583117309 #STUDY ST:STUDY_TITLE The metabolomic resetting effect of FG4592 in AKI to CKD transition-day 21 ST:STUDY_SUMMARY C57BL/6 mice were anesthetized using isoflurane. UIR was induced by clamping the ST:STUDY_SUMMARY right renal pedicle for 45 minutes and then releasing it to allow reperfusion, ST:STUDY_SUMMARY leaving the left kidney intact. Sham treated mice served as controls. Each mouse ST:STUDY_SUMMARY was located supine on a thermostatic pad (37 °C) to maintain its body ST:STUDY_SUMMARY temperature throughout the whole process. After 3 days of recovery, the mice ST:STUDY_SUMMARY received a daily intraperitoneal (i.p.) injection of FG4592 (10 mg/kg) or ST:STUDY_SUMMARY vehicle for 7 consecutive days. After treatment, the mice were ST:STUDY_SUMMARY sacrificed.Non-target metabolomics analysis was carried out using the kidney ST:STUDY_SUMMARY tissues of mice sacrificed at day 10 after UIR. ST:INSTITUTE Children's Hospital of Nanjing Medical University ST:LAST_NAME Weiyi ST:FIRST_NAME Chen ST:ADDRESS 72 Guangzhou Road, Nanjing 210008, P. R. of China ST:EMAIL chen.weiyi@qq.com ST:PHONE +862583117309 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6 SU:AGE_OR_AGE_RANGE 8 weeks SU:WEIGHT_OR_WEIGHT_RANGE 20-25 g SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Model Animal Research Center of Nanjing University SU:ANIMAL_HOUSING Standard specific pathogen free (SPF) conditions SU:ANIMAL_LIGHT_CYCLE 12:12-h light/dark cycle SU:ANIMAL_FEED food freely SU:ANIMAL_WATER water freely #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 - a1 surgery:sham | day:10 | FG-4592(mg/kg):- SUBJECT_SAMPLE_FACTORS - a2 surgery:sham | day:10 | FG-4592(mg/kg):- SUBJECT_SAMPLE_FACTORS - a3 surgery:sham | day:10 | FG-4592(mg/kg):- SUBJECT_SAMPLE_FACTORS - a4 surgery:sham | day:10 | FG-4592(mg/kg):- SUBJECT_SAMPLE_FACTORS - a5 surgery:UIR | day:10 | FG-4592(mg/kg):- SUBJECT_SAMPLE_FACTORS - a6 surgery:UIR | day:10 | FG-4592(mg/kg):- SUBJECT_SAMPLE_FACTORS - a7 surgery:UIR | day:10 | FG-4592(mg/kg):- SUBJECT_SAMPLE_FACTORS - a8 surgery:UIR | day:10 | FG-4592(mg/kg):- SUBJECT_SAMPLE_FACTORS - a9 surgery:UIR | day:10 | FG-4592(mg/kg):10 SUBJECT_SAMPLE_FACTORS - a10 surgery:UIR | day:10 | FG-4592(mg/kg):10 SUBJECT_SAMPLE_FACTORS - a11 surgery:UIR | day:10 | FG-4592(mg/kg):10 SUBJECT_SAMPLE_FACTORS - a12 surgery:UIR | day:10 | FG-4592(mg/kg):10 #COLLECTION CO:COLLECTION_SUMMARY Non-target metabolomics analysis was carried out using the kidney tissues of CO:COLLECTION_SUMMARY mice sacrificed at day 10 after UIR. CO:SAMPLE_TYPE Kidney #TREATMENT TR:TREATMENT_SUMMARY C57BL/6 mice were anesthetized using isoflurane. UIR was induced by clamping the TR:TREATMENT_SUMMARY right renal pedicle for 45 minutes and then releasing it to allow reperfusion, TR:TREATMENT_SUMMARY leaving the left kidney intact. Sham treated mice served as controls. Each mouse TR:TREATMENT_SUMMARY was located supine on a thermostatic pad (37 °C) to maintain its body TR:TREATMENT_SUMMARY temperature throughout the whole process. After 3 days of recovery, the mice TR:TREATMENT_SUMMARY received a daily intraperitoneal (i.p.) injection of FG4592 (10 mg/kg) or TR:TREATMENT_SUMMARY vehicle for 7 consecutive days. After treatment, the mice were sacrificed. TR:TREATMENT_SUMMARY Non-target metabolomics analysis was carried out using the kidney tissues of TR:TREATMENT_SUMMARY mice sacrificed at day 10 after UIR. TR:TREATMENT_COMPOUND FG4592 TR:TREATMENT_DOSEVOLUME 10 mg/kg #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 20 mg of each tissue sample were homogenized with 0.6 mL of 2 SP:SAMPLEPREP_SUMMARY chlorophenylalanine (4 ppm) containing methanol (−20 °C), centrifuged, and SP:SAMPLEPREP_SUMMARY filtered through a 0.22-μm membrane. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY A 2 μL aliquot of the samples was injected into a Thermo Ultimate 3000 system CH:CHROMATOGRAPHY_SUMMARY equipped with an ACQUITY UPLC® HSS T3 column (150 × 2.1 mm, 1.8 μm, Waters, CH:CHROMATOGRAPHY_SUMMARY Milford, MA, USA) maintained at 40 °C. The mobile phase for positive mode CH:CHROMATOGRAPHY_SUMMARY analysis consists of 0.1% formic acid in water (phase C) and 0.1% formic acid in CH:CHROMATOGRAPHY_SUMMARY acetonitrile (phase D), while the mobile phase for negative mode analysis CH:CHROMATOGRAPHY_SUMMARY consists of 5 mM ammonium formate in water (phase A) and acetonitrile (phase B). CH:CHROMATOGRAPHY_SUMMARY Phase C and D, as well as phase A and B, were mixed and delivered at a flow rate CH:CHROMATOGRAPHY_SUMMARY of 0.25 mL/min with a gradient program as follows: 0~1 min; 2% B.D 1~9 min, CH:CHROMATOGRAPHY_SUMMARY 2%~50% B.D 9~12 min, 50%~98% B.D 12~13.5 min, 98% B.D 13.5~14 min, 98%~2% CH:CHROMATOGRAPHY_SUMMARY B.D 14~20 min, 2% D-positive model (14~17 min, 2% B-negative model). CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Ultimate 3000 system CH:COLUMN_NAME ACQUITY UPLC® HSS T3 column #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Proteowizard software (v3.0.8789) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AUC MS_METABOLITE_DATA_START Samples a1 a2 a3 a4 a5 a6 a7 a8 a9 a10 a11 a12 Factors surgery:sham | day:10 | FG-4592(mg/kg):- surgery:sham | day:10 | FG-4592(mg/kg):- surgery:sham | day:10 | FG-4592(mg/kg):- surgery:sham | day:10 | FG-4592(mg/kg):- surgery:UIR | day:10 | FG-4592(mg/kg):- surgery:UIR | day:10 | FG-4592(mg/kg):- surgery:UIR | day:10 | FG-4592(mg/kg):- surgery:UIR | day:10 | FG-4592(mg/kg):- surgery:UIR | day:10 | FG-4592(mg/kg):10 surgery:UIR | day:10 | FG-4592(mg/kg):10 surgery:UIR | day:10 | FG-4592(mg/kg):10 surgery:UIR | day:10 | FG-4592(mg/kg):10 (2R)-2-Hydroxy-3-(phosphonatooxy)propanoate 61191884.36 66236854.01 63525010.99 84151627.66 18497766.17 43335158.45 34931292.32 32812556.73 33391333.61 46646457.24 42139486.12 28489616.45 (R)-3-Hydroxybutyric acid 318626374.7 281530431 354679834.1 339563695.5 531360687.4 356724909.5 491121401.8 281572487.3 129533183.2 229240381.3 179777887.7 176400109.2 11-Dehydrocorticosterone 752100072 479499865.6 441580274 773647860 209610393.7 690110483.5 321972806.2 649126460 483397635.8 756906051.8 863711695.3 538912988.7 12,13-DHOME 3098046.198 11374650.23 12046884.03 18055534.31 15123964.52 2228909.006 5187810.957 8090271.29 8795595.62 3634678.297 6836348.036 1740312.154 13-L-Hydroperoxylinoleic acid 3334366.41 1958637.967 1447569.629 2299746.202 2876914.664 4802360.454 2654543.171 3253722.534 3164974.241 9594904.31 1874330.602 3001032.236 14,15-DiHETrE 2892659.451 3212573.919 4373544.971 3411797.314 2105163.291 1610713.591 907999.7191 866034.1562 971954.3016 2137213.402 936523.0425 925167.6836 15-Deoxy-d-12,14-PGJ2 23781352.96 18606605.7 8577329.577 12405350.43 70059529.16 137318426.8 151387143.1 63927483.39 56224161.71 164795717.3 37193721.86 32739821.65 16(R)-HETE 288785076.4 265202848.8 154722124.2 187727319.4 365133889.4 242137159.4 118838839.9 145283379.4 129716070 578778271.5 120122757.4 103315852 17a-Estradiol 85553904.03 12151934.7 11574422.76 48498233.41 22989175.74 27276018.7 133997966.8 345313377.2 356485376 486054041.4 374409510 140718490.7 1-Hexadecanol 5567862.31 2551841.668 3181603.77 4752437.944 2814455.658 3463855.833 6001048.808 6450089.38 5117489.635 8408393.101 3810543.85 3648662.051 3-AMP 1042756.402 1462099.378 4898929.886 511164.1884 38210079.58 15569454.62 10302505.94 7360281.606 7299131.099 18084206.61 5100794.326 11541961.36 4-Pyridoxic acid 28913951.64 31446710.46 28927554.72 30709067.65 3598954.767 3871732.122 4139040.8 3015246.607 3894060.029 7594540.901 9671789.83 4744021.384 5-KETE 11537621.13 9609800.61 13125167.08 16996813.99 42766928.3 31324342.87 34670530.3 27283714.84 25457252.95 46501023.27 19556876.55 31709012.74 6-Hydroxynicotinate 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 55032487.53 47647566.19 42098436.44 49638761.79 33045394.09 38499627.66 6-Keto-prostaglandin F1a 29151778.8 15317245.27 9127960.334 9967647.138 99676096.19 19.83564993 19.83564993 19.83564993 334571473.1 141111712.1 29688680.93 30477922 6-Phospho-2-dehydro-D-gluconate 28474701.81 23134351.5 33803252.11 26331951.95 11748242.29 31149609.3 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 107338602.7 6-Phosphogluconic acid 25572968.92 35794611.85 41153964.83 32883745.55 40133005.85 59613808.38 29386967.31 17442490.68 21011038.37 28948460.7 14847564.15 14635270.62 Adenine 57681009.68 92681215.02 143755236.3 65453431.07 21666349.71 37110296.07 23610084.13 25240866.73 31159533.74 31863506.03 36334267.42 28776672.41 Adenosine 5751311.12 4733273.12 4109495.165 4839289.37 1131108.934 1434305.307 1203176.006 1249788.529 1044153.827 1666363.841 1048634.206 1010599.361 Adenosine diphosphate ribose 5443914.935 5765324.963 6839618.167 5154448.363 19932.56466 641813.4156 199139.0767 535638.8021 928717.2865 1154133.28 1548287.086 367906.2648 ADP 18661534.65 9405894.762 19.83564993 19.83564993 19.83564993 19.83564993 2912187.868 1256680.878 3223606.09 4198090.685 1278663.114 1184589.854 all-trans-Retinoic acid 7635611.147 5669252.46 4383128.052 4816069.287 11070005.08 8610055.581 4689774.431 6484953.424 8347087.166 17764944.3 4521412.369 3010837.61 Alpha-D-Glucose 1,6-bisphosphate 53817410.74 19340916.84 8243852.456 16372268.1 67065631.73 85911187.58 60747437.11 41148176.22 26681901.3 64098045.02 29910645.06 23531751.09 Anserine 11297937.81 33739505.76 52538193.92 109079368.8 4285400.421 27247938.29 8310712.416 9541088.887 7468930.59 11140138.92 6597848.847 1313546.276 Arachidic acid 410936600.6 258289679.3 248497041.7 369292340.2 105307976.6 376483907.1 345178996.1 526822440.7 480292278.1 577036897.3 691934891.8 463448326.4 Arachidonic acid 303087857.2 210466642.4 239930379.3 496614590.4 214414906.6 183930119 109217133.2 146563973.6 72714653.18 103308971.1 65218926.19 107490674.3 Bovinic acid 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 12530674.45 34240506.67 33958703.74 24151306.47 21660818.11 16418275.12 Chenodeoxycholic acid 6008375.308 6531591.552 4464614.184 5265318.686 6151516.077 4169445.135 2768828.029 2485168.132 2030979.673 2680795.361 3137483.686 3204492.246 cis-Aconitate 22008013.13 83977556.05 96801022.09 103745906.3 83211046.69 156820177.6 130681615.2 95495413.57 89304291.77 140556805.8 78087488.4 60618941.44 Citric acid 112785319.9 114239390.4 58213335.25 128185973.5 581141884.6 711314117.9 243056203 254817481.1 208295127.8 307488962.7 182072458 124993300.9 Citrulline 255748708.7 348676546.2 344301941.7 255996117 651782493.2 475895355.7 659843169.7 741256258.8 726556992.8 815552023.2 644252091.4 615558289.8 Cytidine 39346230.04 40371783.94 41525270.72 40624150.6 533873240.2 101488551.2 160302639.6 64326541.36 81901436.98 257223290.2 77000386.84 182563609.5 Cytidine monophosphate N-acetylneuraminic acid 9933827.204 28498563.26 74447680.76 277691060.4 439406403.4 70434979.6 6984414.053 13876201.59 10763869.15 16282509.29 10830573.62 7814913.91 D-Arabitol 208362239.4 181566000 211395810.2 176809677.5 15214173.4 22907068.02 27120204.89 24770001.83 29131535.66 34377086.73 28387729.16 26159558.91 Dehydroepiandrosterone 128847228.2 84779896.36 32181538.29 99120542.58 45510881.21 47810071.03 79286547.18 101480416.3 83282180.97 88117100.05 85152266.83 63855824.49 Deoxyguanosine 1084216.595 7855714.424 8242106.664 8057469.721 10088784.1 7525904.648 2929297.876 2794739.166 3385630.815 4417322.23 2900681.734 3023553.684 Deoxyinosine 3188330.404 3153804.758 4465268.28 2921691.476 261004.725 1125496.046 326343.6469 1010181.257 1238934.71 2043275.523 837980.7179 1702611.608 D-Glucuronic Acid 1389090048 1126410258 1384404580 1037238956 143676298.4 632788964.5 1087516748 700810216.2 596285678.3 373912816 608018761.7 648967218 dGMP 34931210 43470106.09 87370239.25 86588546.67 8445205.708 15455431.7 6032594.235 5563120.574 8240452.181 16226580.66 7035653.763 150485.4827 Dimethylglycine 793194163.4 713895612 799543812.3 753094134.8 557493176.1 529480109.1 732051499.7 708637781.6 756512803.4 873273893.8 653332469 546110955.8 D-Mannose 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 10892408.11 35970789.26 6341207.225 7227275.657 27512795.73 86752791.96 Docosahexaenoic acid 73415855.37 131683963.1 79431035.71 88698361.57 31348414.59 5933857.643 14300739.65 27774615.9 17205017.68 37222805.98 14595434.8 11941078.44 D-Ribulose 5-phosphate 309896231.2 281597141 272384793.4 298355849.1 74677443.54 64284236.41 106146196.5 100474410.1 101017385.7 147952252.9 90779346.61 100148776.1 D-Xylose 89652824.5 132585961.9 125655954.6 91922981.3 38469563.42 71795221.6 19.83564993 327437024.2 335501335.3 262256284.5 107071935.5 127171209.4 FAD 34895639.49 37586380.44 37782799.44 31589252.69 2010709.439 3799213.752 6733763.266 7368050.432 11529593.15 16524835.06 9594497.377 8211614.488 FMN 12126577.25 12203672.94 11314472.87 10587363.42 761715.6945 1814051.867 3523590.834 3845415.325 3846792.495 4983586.593 3910774.144 2217210.478 Fructose 1,6-bisphosphate 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 1227715171 1626503516 1193408209 1848113239 1990133879 1202140513 Fucose 1-phosphate 19705111.14 17282174.4 19284036.74 15815682.06 29000512.85 22425854.71 18546594.31 12782026.37 12165586.1 23805908.23 13547758.37 12004368.97 Galactinol 420552.9726 826835.3 223931.1739 254167.8591 815924.9654 1033134.266 1905719.579 416759.5937 971605.1621 494408.3002 1675632.717 1195358.176 Gamma-Linolenic acid 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19654976.05 17022061.27 13677642.02 24294138.83 9074041.806 8789713.29 Hepoxilin B3 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 23405659.61 19677474.93 19196675.9 79667119.88 7341429.388 6697141.165 Hypoxanthine 9348244133 10035895595 10679167392 9698807497 2643937411 5602214381 5622062550 5191567118 5493357355 6968953970 5120237265 5839433147 Inosine 5962428193 6326033140 7299016486 7203788188 561834824.1 781762479.7 665851773.4 691677512.5 956687501.7 1470813930 807201185.4 1178568537 Ketoleucine 31140446.11 32321934.58 27163487.72 25156579.64 32081287.09 27173579.29 42471636.63 31932411.57 38730952.44 27495439.56 26011046.92 35819487.45 L-Arogenate 13878393.57 16115570.71 18193159.22 14272445.1 8263838.425 8213417.495 9983898.743 8634124.498 10354031.32 16701747.64 8705551.019 9757187.802 L-Malic acid 900629985.3 1207549151 1047873966 1060326950 1203778191 1646035351 1316935123 1082542404 1328420202 1612303908 1063771483 956006267 Methyl jasmonate 15166805.11 9281467.15 8870696.812 18914774.94 8122146.785 11025474.21 12999400.71 15872368.21 13641921.86 19184360.43 11162280.16 11016150.32 N-Acetyl-beta-alanine 7143112.844 2787253.463 2584669.177 5847710.549 1659592.231 1388574.475 5401834.565 5349484.449 6076003.926 11082547.19 2637198.704 4842028.194 N-Acetyl-L-phenylalanine 8428218.899 8020316.593 8732549.866 6883672.113 3244642.179 1291887.174 1853807.163 1557995.049 2156035.246 2630889.936 1739018.383 1574940.546 N-Glycolylneuraminic acid 111851320.5 106805023.4 88414395 93074048.86 1454324333 196791576.9 229343952.5 330625001.9 262755939.9 452323899.9 171702415.1 86502542.51 Oxalacetic acid 1283640558 1019274212 918592103.3 1193873335 811664861 736154687.3 411576848.6 92400596.56 429000811.1 583115193.5 767369577.3 713806473.2 Oxoadipic acid 1307313264 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 3662661667 Phenylethylamine 26160145.57 24367089.94 29593750.16 3575478.428 14584005.04 15714291.1 18278559.41 27344901.47 39795589.46 83863974.18 84796894.3 65932945.98 Picolinic acid 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 67277503.76 19.83564993 19.83564993 19.83564993 19.83564993 718355139.1 Prostaglandin D2 36904795.12 224465.3293 95096.11193 22013978.15 43080898.84 50082425.32 21975237.97 24085676.54 24333121.2 54750019.91 23952991.16 17657055.96 Prostaglandin J2 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 28492742.7 15576445.96 13079920.54 34948861.88 9331898.118 8954523.015 Pseudouridine 26782534.62 58621868.12 29327890.55 27637560.54 19536865.36 14111767.48 16362316.4 15514126.86 15977676.81 25282056.61 16964383.72 9572300.109 Raffinose 3442763.955 4279204.969 3628800.61 2694646.374 972463.2126 1313747.27 1151675.723 6348917.379 2463559.943 4259094.731 2171351.455 1835982.699 Retinol 53592902.3 31840652.38 44175109.55 63025687.08 37423858.77 47860286.01 65051832.54 59885630.24 51091102.14 77120520.16 38166631.18 35377662.71 Shikimic acid 832157.7213 2166552.533 1003027.024 1014373.008 2195669.764 2496230.559 1467684.4 1268452.158 1666868.451 870411.2816 1866729.137 1931673.564 Stearic acid 377867722 352390660.7 744843383.9 1280932214 707737352.1 715425550.9 196280437.6 258818778.1 227621773.8 534506473.5 232754846.4 186579256.8 Thioguanine 86150816.81 64476074.18 70570988.02 82744181.39 32607667.1 55849698.95 73673703.87 38476449.35 34304239.26 66396254.29 32012661.18 33553383.36 Threonate 317112901.8 315315399.8 270495950.1 220766742.7 189747046.3 278406572.5 323961632.8 236779417.4 290196183.2 499779797.1 202573957.7 232234625.7 Thromboxane B2 5161157.699 3831500.238 1975725.458 1429428.364 38427519.35 44975209.22 25659074.15 42531558.16 8666271.267 22317213.64 25055455.37 18049973.99 Thymidine 94419189.17 97898054.86 129862313.3 216211560.6 105615330.3 199118673.1 191284986.1 182395865.3 142644658.4 191691158.1 458162502.7 220675038.3 trans-Cinnamate 915362356.2 380149248.9 865814787.7 678227882.5 9702473.951 19081962.55 9756548.699 320622.9879 267266.1282 174499.427 9549327.56 28770555.01 Trehalose 9720215.767 19434935.78 15519015.91 8017741.504 8846153.93 9004343.952 20280014.09 77961498.11 16244349.47 38271253.01 13834822.17 14198165.36 Uridine diphosphate glucose 15634798.92 38427571.7 19.83564993 19.83564993 19.83564993 19.83564993 19.83564993 137796527.9 11729110.74 13293057.38 4538751.085 4390951.413 Uridine diphosphate-N-acetylglucosamine 2909528.843 7798781.193 5907772.726 4426314.12 81266.18291 3475056.508 8410537.657 19.83564993 19.83564993 19.83564993 19.83564993 38817854.91 Xanthine 4413601266 4476829777 4710877128 4108445735 3623170730 4178479081 4104126075 3331999764 3235511290 5549214832 2562795221 2899625310 5-Benzoylphosphoadenosine 3142083.058 4126386.783 4166406.109 2500244.636 1814658.062 1745819.444 2383437.041 2154651.396 3852810.977 3968401.748 2057484.894 1531492.105 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG mz rt pubchem (2R)-2-Hydroxy-3-(phosphonatooxy)propanoate C00197 166.9745736 69.7785 439183 (R)-3-Hydroxybutyric acid C01089 103.0397585 91.46825 92135 11-Dehydrocorticosterone C05490 325.1847631 796.154 6290 12,13-DHOME C14829 295.2274254 818.706 10236635 13-L-Hydroperoxylinoleic acid C04717 293.2126872 796.06 5280720 14,15-DiHETrE C14775 337.2389761 768.5185 5283147 15-Deoxy-d-12,14-PGJ2 C14717 315.1962739 808.806 5311211 16(R)-HETE C14778 319.2284443 834.545 9548884 17a-Estradiol C02537 271.2282673 813.187 68570 1-Hexadecanol C00823 241.0393299 751.326 2682 3-AMP C01367 346.0563167 293.7 41211 4-Pyridoxic acid C00847 182.0454716 341.6275 6723 5-KETE C14732 319.2254943 691.7825 5283159 6-Hydroxynicotinate C01020 138.0198386 601.438 72924 6-Keto-prostaglandin F1a C05961 369.2288174 518.0135 5280888 6-Phospho-2-dehydro-D-gluconate C01218 273.0022317 69.7704 6602434 6-Phosphogluconic acid C00345 275.0208193 72.1197 91493 Adenine C00147 134.0468871 291.5 190 Adenosine C00212 266.0897639 338.165 60961 Adenosine diphosphate ribose C00301 540.0583792 98.35165 445794 ADP C00008 426.0218817 90.88975 6022 all-trans-Retinoic acid C00777 299.2014929 812.162 444795 Alpha-D-Glucose 1,6-bisphosphate C01231 338.9874087 67.5641 82400 Anserine C01262 239.1150083 135.627 112072 Arachidic acid C06425 311.1687585 777.7065 10467 Arachidonic acid C00219 303.2330061 825.369 444899 Bovinic acid C04056 279.2345671 806.586 5280644 Chenodeoxycholic acid C02528 391.284756 785.408 10133 cis-Aconitate C00417 173.0088327 71.80215 643757 Citric acid C00158 191.019326 69.93955 311 Citrulline C00327 176.1023692 87.61415 9750 Cytidine C00475 244.0917691 97.5884 6175 Cytidine monophosphate N-acetylneuraminic acid C00128 613.146059 77.5115 448209 D-Arabitol C01904 151.0603418 90.26495 94154 Dehydroepiandrosterone C01227 269.2128609 833.157 5881 Deoxyguanosine C00330 266.0897437 311.9405 135398592 Deoxyinosine C05512 253.0920809 338.728 135398593 D-Glucuronic Acid C00191 193.034367 79.27185 94715 dGMP C00362 346.0547912 141.551 135398597 Dimethylglycine C01026 102.0550771 79.0559 673 D-Mannose C00159 179.052499 108.221 18950 Docosahexaenoic acid C06429 327.2310254 821.46 445580 D-Ribulose 5-phosphate C00199 229.0116361 75.5779 439184 D-Xylose C00181 149.0450379 93.1252 135191 FAD C00016 784.151093 355.894 643975 FMN C00061 455.0960642 384.847 643976 Fructose 1,6-bisphosphate C00354 339.2001735 813.5205 172313 Fucose 1-phosphate C02985 243.0275374 75.76695 65369 Galactinol C01235 323.0972433 820.378 11727586 Gamma-Linolenic acid C06426 277.2173468 827.4535 5280933 Hepoxilin B3 C14810 335.2225227 798.1375 16759353 Hypoxanthine C00262 135.0304884 165.3455 135398638 Inosine C00294 267.0744501 296.1295 135398641 Ketoleucine C00233 129.0554887 334.977 70 L-Arogenate C00826 226.0720558 157.549 439319 L-Malic acid C00149 133.0135944 73.0217 222656 Methyl jasmonate C11512 223.1338325 761.254 5281929 N-Acetyl-beta-alanine C01073 130.0510394 411.538 76406 N-Acetyl-L-phenylalanine C03519 206.0823072 381.917 74839 N-Glycolylneuraminic acid C03410 324.0926374 80.6587 440001 Oxalacetic acid C00036 112.9834148 805.906 970 Oxoadipic acid C00322 158.976195 175.5905 71 Phenylethylamine C05332 121.0288444 488.055 1001 Picolinic acid C10164 122.0251628 481.388 1018 Prostaglandin D2 C00696 351.218117 602.143 448457 Prostaglandin J2 C05957 333.2072473 739.244 5280884 Pseudouridine C02067 243.0618561 98.35165 15047 Raffinose C00492 503.1672239 98.0448 439242 Retinol C00473 285.0645812 751.326 445354 Shikimic acid C00493 173.045075 31.9057 8742 Stearic acid C01530 265.1478185 758.018 5281 Thioguanine C07648 166.0175601 96.4748 2723601 Threonate C01620 135.028758 73.4206 5460407 Thromboxane B2 C05963 369.2286992 588.027 5280890 Thymidine C00214 242.1761371 555.9245 5789 trans-Cinnamate C00423 131.0491073 561.475 444539 Trehalose C01083 341.1091378 97.8683 7427 Uridine diphosphate glucose C00029 565.044835 78.14025 8629 Uridine diphosphate-N-acetylglucosamine C00043 606.0818736 80.0158 445675 Xanthine C00385 151.0245964 163.9675 1188 5-Benzoylphosphoadenosine C06433 432.0741058 317.406 441016 METABOLITES_END #END