#METABOLOMICS WORKBENCH chenweiyi_20210630_043416 DATATRACK_ID:2728 STUDY_ID:ST001855 ANALYSIS_ID:AN003007 PROJECT_ID:PR001170 VERSION 1 CREATED_ON July 6, 2021, 10:34 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_TYPE MS analysis 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 0086-25-8311-7309 #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 18 consecutive days. After treatment, the mice were sacrificed. ST:STUDY_SUMMARY Non-target metabolomics analysis was carried out using the kidney tissues of ST:STUDY_SUMMARY mice sacrificed at day 21 after UIR. ST:INSTITUTE Children’s Hospital of Nanjing Medical University ST:LAST_NAME Chen ST:FIRST_NAME Weiyi ST:ADDRESS 72 Guangzhou Road, Nanjing 210008, P. R. of China ST:EMAIL chen.weiyi@qq.com ST:PHONE 0086-25-8311-7309 #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 - b1 surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):- RAW_FILE_NAME=b1.raw SUBJECT_SAMPLE_FACTORS - b2 surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):- RAW_FILE_NAME=b2.raw SUBJECT_SAMPLE_FACTORS - b3 surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):- RAW_FILE_NAME=b3.raw SUBJECT_SAMPLE_FACTORS - b4 surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):- RAW_FILE_NAME=b4.raw SUBJECT_SAMPLE_FACTORS - b5 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):- RAW_FILE_NAME=b5.raw SUBJECT_SAMPLE_FACTORS - b6 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):- RAW_FILE_NAME=b6.raw SUBJECT_SAMPLE_FACTORS - b7 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):- RAW_FILE_NAME=b7.raw SUBJECT_SAMPLE_FACTORS - b8 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):- RAW_FILE_NAME=b8.raw SUBJECT_SAMPLE_FACTORS - b9 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10 RAW_FILE_NAME=b9.raw SUBJECT_SAMPLE_FACTORS - b10 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10 RAW_FILE_NAME=b10.raw SUBJECT_SAMPLE_FACTORS - b11 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10 RAW_FILE_NAME=b11.raw SUBJECT_SAMPLE_FACTORS - b12 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10 RAW_FILE_NAME=b12.raw #COLLECTION CO:COLLECTION_SUMMARY Non-target metabolomics analysis was carried out using the kidney tissues of CO:COLLECTION_SUMMARY mice sacrificed at day 21 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 18 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 21 after UIR. TR:TREATMENT_COMPOUND FG4592 TR:TREATMENT_DOSE 10 mg/kg #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 20 mg of each tissue sample were homogenized with 0.6 mL of 2 chloro SP:SAMPLEPREP_SUMMARY phenylalanine (4 ppm) containing methanol (−20 °C), centrifuged, and filtered SP:SAMPLEPREP_SUMMARY 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 b1 b2 b3 b4 b5 b6 b7 b8 b9 b10 b11 b12 Factors surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):- surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):- surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):- surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):- surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):- surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):- surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):- surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):- surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10 surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10 (2R)-2-Hydroxy-3-(phosphonatooxy)propanoate 13590378.62 5336747.776 8837883.267 9887621.203 322198.7248 2863459.571 2324384.37 2473348.081 1331067.051 3478031.748 3522196.934 1473008.601 (R)-3-Hydroxybutyric acid 69578543.27 47800506.03 30511486.74 15270140.6 13557352.5 41183995.28 66862844.77 44107301.86 60733235.16 103963508.8 68767599.51 67372322.16 (S)-3-Methyl-2-oxopentanoic acid 5259239.145 9017526.158 6005268.878 13003793.08 3366279.012 3385805.677 12326560.36 2673376.103 42591010.41 2538255.335 29981049.42 9274110.289 12,13-DHOME 1911959.545 11747700.34 2002578.866 1325170.041 1655028.079 2992170.667 6011188.214 5755356.08 6457257.064 3281077.947 8875382.658 5887530.128 15-Deoxy-d-12,14-PGJ2 159347.8405 22368156.4 4427065.55 1225889.874 3910842.365 4905353.88 5372111.276 627294.2629 904844.1321 1163330.836 293472.0109 2086701.886 2,4,6/3,5-Pentahydroxycyclohexanone 1026852.667 5908873.057 6887190.91 893196.2805 4596263.937 1242281.133 4577431.662 1538603.502 1960481.898 2420308.125 2907156.754 2879355.023 3,7-Dimethyluric acid 5679653.267 3270597.034 5238316.936 4907150.775 10904169.51 3236163.404 4041338.677 5508201.519 3732001.908 5727017.703 5445052.81 4273087.7 3-Hydroxybenzoic acid 12022669.98 11486002.92 2257902.258 1992107.636 2010373.449 1866713.745 4500053.201 10594962.5 1551463.849 1653793.761 1544390.58 1829352.623 4-Hydroxybenzoate 22203695.54 19421790.86 8110988.711 13869576.78 1762493.102 4798364.71 2095981.78 6986398.504 8322642.644 13572117.29 3258933.145 12671322.7 5-Aminopentanoic acid 176522198.2 47308336.46 96866979.85 39534471.88 134833624.4 172400193.5 109204278.5 142315016.6 172862750.9 75003316.92 46821536.61 54154753.31 5-Hydroxyindoleacetic acid 136598080.8 119794099 135342623.5 141137155.3 140730063.9 131750486.1 122418944.3 123881229 59443028.12 51718656.57 131166239.9 153499826.5 5-KETE 33956972.64 76182829.27 21318163.56 11508835.42 46057854.29 82497935.19 60607074.85 48256485.52 57857910.47 49255196.63 34341829.99 9217256.652 9,10-DHOME 1309654.273 70035.70979 969871.6048 1039565.825 1481071.125 3461719.081 522170.292 2268917.558 3480862.045 14868421.81 2907010.854 3119705.15 9,10-Epoxyoctadecenoic acid 16429809.24 11642511.68 17770809.42 29852855.35 34961999.28 7261819.716 26695008 23717596.63 25225979.71 16783253.13 14269737.23 8161772.383 Arachidic acid 108649911.6 128758531.4 174431778.6 81694529.7 103668932.6 180323487.8 72127126.17 87474731.5 125388624.8 93966720.09 124774112.5 97668216.72 Bovinic acid 92352424.14 69290008.8 53948453.94 77556676.27 93108384.2 29320844.22 78541701.52 66488622.88 105458891.2 101888528.5 41886535.52 44627131.1 Caprylic acid 46829954.09 1509140.444 41003940.34 38305090.55 13839680.04 27029513.26 30527311.55 10780794.43 30973565.64 40367134.45 47323658.76 28117266.89 Chenodeoxycholic acid 1165594.608 1396671.047 1187744.56 21043927.36 4714985.522 1943493.453 2023978.637 1913764.392 2644555.757 36978310.24 9978630.759 5186570.947 Citric acid 3301815.095 839411.9892 643202.0965 546851.6146 32815915.84 41745266.75 30421551.27 29481245.41 34326774.38 90059583.29 43238861.95 49085600.46 Citrulline 8192017.342 2829063.986 10389055.14 5546580.04 3894470.085 5191960.056 12042807.85 9664291.756 9443452.395 14525070.55 12116124.43 3851678.638 Cytidine 887584.784 7991509.701 1394769.31 1131500.655 1042467.589 845992.7784 1329729.111 502053.3111 613208.6184 830346.0701 524995.7626 760771.4023 Cytidine monophosphate N-acetylneuraminic acid 540981.8538 3403260.391 334449.7526 264146.2357 210688.0679 1424199.97 2307002.088 465568.8337 2189936.883 2450683.763 1496968.401 1932074.266 D-Arabitol 78762099.04 37692892.48 65910675.87 60859624.4 15340628.98 19315622.22 19467807.76 23881114.67 19796677.28 26218864.32 21945305.82 18728277.63 Dehydroepiandrosterone 83161209.35 36487190.81 50034951.59 146149845 14855549.2 14664490.23 10194561.82 16781979.19 8953932.741 12337913.87 25376733.5 3543082.954 Deoxyinosine 2183579.483 5354515.131 2280579.624 1652645.863 2422495.039 3533137.455 2857054.047 1415743.366 3870165.599 3250709.689 1882521.859 1560968.522 D-Erythrose 4-phosphate 924874.7116 212976.162 175471.1214 1242350.6 149580.1322 349537.6287 603233.9463 93926.74436 84351.36414 179839.4894 131374.5396 116025846.9 D-Glucose 8449282.61 6313547.768 4344284.853 10491326.47 19109126.85 18750269.04 16303576.81 5123413.207 14459861.75 5241619.896 4372309.006 3816217.681 dGMP 18124758.91 203526423.8 62173303.15 19315065.56 39416497.63 53505216.56 51207719.23 14162590.15 44353909.25 24328751.96 10996137.46 10859657.66 dGTP 17514800.55 108614.5224 21309428.55 7246310.513 3909565.979 17553562.04 17561208.19 13443306.38 24115441.88 20486074.4 21479242.32 6776030.54 D-Mannose 83398002.41 52877861.86 70075016.66 61271669.57 42858964.66 64459171.02 99723488.72 64023834.71 89753414.12 130343489.7 56111753.92 41416101.43 Docosapentaenoic acid (22n-3) 127822453.3 102334451.3 70076122.48 105327799.9 171045729.9 81723568.45 194531414.1 258540303.3 737701152.6 1028734653 1601197104 569785472.4 D-Phenyllactic acid 5825398.601 419462.0906 4024712.045 9101598.273 6248545.536 5674476.512 4261802.69 4933114.906 5017739.462 3840351.408 10733404.37 4156597.814 D-Ribose 18419040.07 3981751.246 3737627.003 9740172.076 8276459.728 4549977.606 4986813.502 4650991.756 4371832.486 982277.734 880048.4218 2185155.831 dTMP 44861.36278 2431459.243 981860.5323 307665.6005 2259787.563 2335526.812 324074.5437 1041871.911 2140009.028 280258.0576 942126.5157 579547.4763 FMN 13923356.75 8288099.018 10363356.72 9216294.183 3497494.628 4483318.201 6474486.036 1476273.393 9979885.762 12615152.65 1730516.506 3126228.254 gamma-Glutamylcysteine 66500932.45 706841924.9 329003829.8 171287650.4 413865237.4 454949862.1 246607918.7 91094051.13 397678349.3 119883747.9 109281987.2 89684997.75 Gentisic acid 7398238.73 4312223.536 4234946.567 3737861.446 3039880.471 5254019.551 5812705.612 4307925.658 6695928.419 15647364.16 6829428.576 5450046.292 Gluconic acid 2942070577 5334675276 7254466555 5217335062 2170012440 3595498044 2745074376 1362190077 3379471975 1464800153 892365166.9 310600969.5 Glucosamine 6-phosphate 8213727.436 15214299.75 11934148.78 8443905.451 7794276.459 13470639.9 19384754.65 14155799 20567744.86 22758552.12 13427148.46 6935643.517 Glyceric acid 39177849.46 52546037.76 57776470.83 43685899.32 38614439.91 60499358.09 51476978.02 34852246.31 68864982.86 47891917.1 38252189.17 15725284.4 Glycerol 3-phosphate 13122667.9 70262748.32 116800290.4 91439698.87 8977177.359 21828914.8 23635832.84 16871091.57 20952033.46 30632819.66 17654103.81 20936207.65 Guanine 1758742.555 4495455.076 1387854.728 2215594.538 1445124.46 1286925.133 1471906.814 1376611.805 1751915.084 254567.338 197161.0055 222742.7223 Guanosine 9950121.574 104649237.5 22910416.63 12212908.91 15175910.17 18505938.25 14851584.7 7194343.676 11510310.71 11830364.94 4088312.489 10259365.37 Guanosine-5'-triphosphate 2316826.496 32924.97291 2093057.239 447337.364 1621160.35 3543648.056 3977767.731 2678888.9 3167316.435 3697382.092 3337958.122 2389469.64 Kynurenic acid 11489861.2 5907434.084 18551356.51 8749921.685 5515116.105 8415369.052 22976095.72 8676365.431 13983228.23 21578889.87 16530946.98 6264427.108 L-Allothreonine 1566838.477 3612117.036 4944816.658 6313303.135 636242.5925 3460769.889 3000592.378 889288.5891 7626396.945 11242804.02 21298242.25 3727602.022 L-Aspartate-semialdehyde 2068706.762 771014.2953 1729534.569 774823.6344 1566668.088 1779229.555 4072347.679 17115449.89 2682216.899 12542260.7 29305712.82 3707815.085 L-Homoserine 9099118.567 795065.1548 3679771.111 3219978.519 37112159.3 42938595.01 9877009.74 11515621.38 18571185.45 30986696.27 17168557.96 18560610.85 Lipoxin B4 423240.5119 3914128.278 2683513.873 149479.605 3105616.898 4320636.053 6079259.082 2494397.348 483993.6433 1280806.846 922895.8969 234021.813 L-Serine 321042084.1 100399678.8 231517192.4 263836304.7 176851712.1 271593511.8 390751088.1 274557774.5 389879906.4 455663516.7 275051593.7 177923458.3 L-Sorbose 125943083.6 60656062.36 76898629.08 72377340.25 152621817.9 142054589.4 131129876.4 113992306.2 124854088.4 125670454.6 211115122.4 127437270.1 L-Threonine 450899078.6 127786882.3 276188527.6 291733308.9 184686609.3 247157067.1 355463102.7 265535982.7 268876946.4 355929773.9 247863018.7 150626056 L-Tyrosine 199871830.7 115873150.2 195416594.8 201616535.5 106170777.4 181563965 254772261 183462194.9 279018858.2 444179040.2 137062600.8 66353215.99 L-Xylonate 4027930.641 11734052.36 4454422.794 801009.8352 2288303.792 3120902.793 2687569.131 677304.9883 666409.9123 3185575.35 6512484.64 3734196.085 Methyl beta-D-galactoside 7815174.196 5906745.212 6357421.662 6965383.739 8825298.555 7063704.313 7210196.347 7215522.117 5960685.342 4671018.226 7845713.913 6265787.299 Methylmalonic acid 17861004.89 79658993.19 23865552.91 26364041.92 2323287.225 13813104.79 2020377.103 18742875.35 9961621.688 7362953.879 7765563.005 6728056.76 myo-Inositol 2669603.019 6342666.702 7683684.517 8443198.682 20395498.62 18479186.32 20137379.12 14603692.3 3657092.919 12205511.48 3283583.067 18710398.25 N-Acetyl-D-glucosamine 24600955.07 15597922.67 23718935.41 18454847.5 14946860.64 23264656.09 23473137.97 18951984.16 30318604.96 26350652.31 15243105.73 10517805.68 N-Acetyl-D-Glucosamine 6-Phosphate 6038528.602 26422526.93 13145054.45 3477532.819 34661329.59 399084806 1120798040 49133278.05 943948324.4 76530952.53 34784133.34 205907275.6 N-Acetyl-L-glutamate 5-semialdehyde 22971471.87 5029609.831 12125282.01 14916130.93 17422069.12 28348713.71 32388791.19 30552072.99 25790192.12 5975553.978 11636781.79 4037238.63 N-Formyl-L-methionine 10016211.12 5254730.606 17225950.45 11832547.5 6121928.721 10949218.08 31899529.82 15473985.65 16471851.74 21579927.78 36010881.39 10439148.6 N-Glycolylneuraminic acid 16221549.03 223325798 77036009 37024146.11 166478372.9 45909828.83 98430028.74 62510961.23 47310393.63 38603113.73 33809741.27 24861377.7 Nicotinic acid 5401024.194 5433772.488 5769381.549 32739326.8 4938978.792 4862146.736 4532242.304 4271953.803 20496749.62 10121221.16 3593720.1 11914152.91 O-Phosphoethanolamine 47968300.77 20773936.13 31543166.2 32489389.48 92094197.78 167334614.9 206010379.7 154972367.3 210123015.6 198365737.4 158551207.5 137138948.8 Oxoadipic acid 158511690.8 606339268.2 499988947.4 68747166.13 395230246 523264182 186741086.6 59870868.29 509261061.4 193200574.2 39879698.25 23805494.91 Pantothenic acid 449408540.2 505595845.4 680413867.6 506956248.5 120265304.7 245071899.4 409930418.9 219516414.1 390195391.7 572102601.7 146160595.1 64994948.55 Pantothenol 175988.9176 41424.98523 78381.77488 573989.7868 960951.1723 736050.2046 134494.0991 364057.3498 380195.7913 95334.55297 283396.6322 312219.9872 Phenylethylamine 22835466.87 6347047.042 31235939.48 38368205.65 83748753.85 58446017.89 13032323.98 10991504.61 30224241.72 37950421.36 27134523.93 26876129.77 Phenylpyruvic acid 4923358.907 655863.3145 3620438.58 5654437.96 5870475.495 4662432.923 6912754.327 4023153.795 6210059.472 8982383.907 4632229.325 3606890.14 Prostaglandin A2 4055171.871 2123969.125 4827187.207 2102391.86 9722985.867 12792525.16 13853070.1 12047472.57 11319928.41 9923036.057 9545420.108 3622003.995 Prostaglandin D2 7485249.969 72787.54193 5613208.164 4539180.9 257103.7804 40939317.5 1612818.176 3992248.315 5260159.306 3894821.637 826940.3418 606925.756 Prostaglandin H2 2024549.81 188031249.5 540331.6568 227002.9002 1800070.264 2191179.766 14274533.29 5718284.926 8078954.013 11913856.8 3162195.168 1584994.664 Pyridoxal phosphate 2098898.728 1330219.891 1557509.621 1213465.142 1927932.432 4031651.36 3625714.539 3396520.596 3943924 6585233.518 1478032.193 1346340.833 Pyruvic acid 2899192.045 2829571.721 9016490.152 3496049.018 22197711.81 15447478.37 4295817.172 18697057.65 25981035.67 26335554.24 40828024.82 11791761.45 Riboflavin 5652724.742 4456526.147 4451137.791 3960191.166 2170076.237 3060095.956 4619154.981 2878271.311 4645888.827 6887787.724 3339038.371 2211949.833 Rosmarinic acid 2233531.597 1211674.25 1053551.579 944448.342 1071821.204 2093216.951 2993540.547 2504917.167 2888116.125 2752915.996 1769325.862 2165702.174 S-Adenosylhomocysteine 9114379.986 7890030.112 8959146.145 7433655.47 3920386.445 4730057.011 7012164.299 3369744.398 4019199.09 11133604.8 3593872.906 1286368.46 Sarcosine 75139339.79 48702024.4 34263515.94 50509601.32 68676747.64 75386068.21 85133371.05 89356305.9 103034811.1 98693407.91 80608207.49 53373152.71 scyllo-Inositol 7627518.329 7881289.353 5871120.037 17553039.46 13612527.7 15161478.86 7740184.748 25898865.99 3070004.293 11865464.55 22076310.92 9289365.832 Stachyose 565049.8748 57982.14556 602364.6566 449788.9829 865289.9782 3811696.116 2929489.779 1431964.705 2037892.713 1520477.422 2867531.271 1159054.768 Succinic acid 1125881.2 4589198.815 3625901.171 4829141.093 6422566.608 4142385.464 4116892.625 3695398.859 3361682.256 3637904.373 3759746.23 3119091.848 Threonate 45731029.76 329336235.3 87369556.07 67959317.98 225059062.4 303197373.5 293945423.9 198047414.5 151217024.2 188431408.8 191724245 29902267.51 Thromboxane B2 3220651.87 1033555.313 755236.1238 3509824.361 2543658.804 31166801.79 14236706.26 40116810.54 21068413.41 15047337.91 22216421.89 14228567.06 trans-Cinnamate 20549484.72 11043224.79 37635987.27 56060670.2 80057422.42 66973516.79 59967678.64 50718196.32 14116086.27 7466453.583 50268279.57 28753280.68 Trehalose 1726243.528 1135118.797 1300856.834 2317642.105 1066808.325 3318970.869 3002676.031 2316593.963 968653.5048 3409661.628 4156201.019 1929715.228 Uric acid 33236777.93 25605810.08 31069505.33 27571207.65 152611002.3 210539691.7 204929798.4 151446010.7 160479292 135270103.2 163699107.1 15205114.67 Uridine diphosphate-N-acetylglucosamine 601733.7411 48878536.03 13786360.94 4148600.175 12990547.2 10337353.17 5620967.898 107143.6469 357862.3903 382989.2117 151709.4198 239840.2439 Urocanic acid 17304487.89 88253052.24 54677899.67 15985028.5 21635772.1 13229904.98 10131611.1 10092101.62 10843168.84 12517335.85 13471997.22 15250695.74 Xanthosine 119196737.7 76545901.31 29396387.76 119638677.9 10122187.69 12684800.1 52273507.3 36576887.4 36808613.31 34288059.18 21207347.39 8021902.253 Xanthurenic acid 3971725.693 1144170.516 2967417.235 2122678.054 4220029.621 5099395.547 11634700.93 6002554.175 10899067.69 16532946.5 22565977.01 3144425.305 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG mz rt pubchem (2R)-2-Hydroxy-3-(phosphonatooxy)propanoate C00197 166.9741765 69.9671 439183 (R)-3-Hydroxybutyric acid C01089 103.0377711 411.817 92135 (S)-3-Methyl-2-oxopentanoic acid C00671 129.0540849 686.7515 439286 12,13-DHOME C14829 313.2387761 769.6865 10236635 15-Deoxy-d-12,14-PGJ2 C14717 315.1969487 824.501 5311211 2,4,6/3,5-Pentahydroxycyclohexanone C00691 177.0389492 683.774 439294 3,7-Dimethyluric acid C16360 195.0499548 325.999 83126 3-Hydroxybenzoic acid C00587 137.02245 522.037 7420 4-Hydroxybenzoate C00156 137.0225807 616.86 135 5-Aminopentanoic acid C00431 115.9193179 758.6375 138 5-Hydroxyindoleacetic acid C05635 191.1072311 800.627 1826 5-KETE C14732 317.212698 827.8825 5283159 9,10-DHOME C14828 313.2389506 716.832 9966640 9,10-Epoxyoctadecenoic acid C14825 295.2276656 823.34 5316080 Arachidic acid C06425 311.1695885 787.394 10467 Bovinic acid C04056 279.2332889 809.1465 5280644 Caprylic acid C06423 124.9900393 84.0343 379 Chenodeoxycholic acid C02528 391.2840809 803.6795 10133 Citric acid C00158 192.0225378 69.3071 311 Citrulline C00327 174.0874126 91.0588 9750 Cytidine C00475 242.0779553 170.516 6175 Cytidine monophosphate N-acetylneuraminic acid C00128 613.1386744 77.4376 448209 D-Arabitol C01904 151.0600882 93.6827 94154 Dehydroepiandrosterone C01227 269.2127349 833.982 5881 Deoxyinosine C05512 251.0785216 318.535 135398593 D-Erythrose 4-phosphate C00279 199.0006605 75.5135 122357 D-Glucose C00031 161.0453011 154.165 5793 dGMP C00362 346.0553488 108.15 135398597 dGTP C00286 505.987539 79.4116 135398599 D-Mannose C00159 180.0649138 173.748 18950 Docosapentaenoic acid (22n-3) C16513 329.2498095 777.123 5497182 D-Phenyllactic acid C05607 165.0550334 694.035 643327 D-Ribose C00121 149.0450578 421.517 5779 dTMP C00364 321.0489398 114.012 9700 FMN C00061 455.0945089 394.247 643976 gamma-Glutamylcysteine C00669 248.9600771 90.775 123938 Gentisic acid C00628 153.0191583 440 3469 Gluconic acid C00257 195.0499712 82.2079 10690 Glucosamine 6-phosphate C00352 258.0379207 79.8284 440997 Glyceric acid C00258 105.0178319 82.8313 439194 Glycerol 3-phosphate C00093 171.0053322 76.5166 439162 Guanine C00242 150.0399875 181.527 135398634 Guanosine C00387 282.0845306 309.616 135398635 Guanosine-5'-triphosphate C00044 521.9837173 71.49065 135398633 Kynurenic acid C01717 188.0344007 359.945 3845 L-Allothreonine C05519 118.0492046 232.28 99289 L-Aspartate-semialdehyde C00441 116.0343108 212.287 439235 L-Homoserine C00263 118.0491987 331.073 12647 Lipoxin B4 C06315 351.2191485 727.0675 5280915 L-Serine C00065 104.0337894 87.048 5951 L-Sorbose C00247 161.0445814 92.0136 439192 L-Threonine C00188 118.0498643 89.9258 6288 L-Tyrosine C00082 180.064954 126.584 6057 L-Xylonate C05411 147.0281613 378.219 6971043 Methyl beta-D-galactoside C03619 194.0817186 817.774 94214 Methylmalonic acid C02170 117.0175994 699.426 487 myo-Inositol C00137 179.054133 148.321 892 N-Acetyl-D-glucosamine C00140 220.0821875 97.7514 439174 N-Acetyl-D-Glucosamine 6-Phosphate C00357 300.0500697 77.7061 440996 N-Acetyl-L-glutamate 5-semialdehyde C01250 172.0605271 106.3505 192878 N-Formyl-L-methionine C03145 176.0375737 129.864 439750 N-Glycolylneuraminic acid C03410 324.0930307 81.6776 440001 Nicotinic acid C00253 122.0226881 476.291 938 O-Phosphoethanolamine C00346 140.0104923 80.4042 1015 Oxoadipic acid C00322 158.9772125 139.704 71 Pantothenic acid C00864 218.1033726 125.153 6613 Pantothenol C05944 204.1235351 363.6765 131204 Phenylethylamine C05332 121.0278242 36.3739 1001 Phenylpyruvic acid C00166 163.0403003 402.689 997 Prostaglandin A2 C05953 333.2075611 749.32 5280880 Prostaglandin D2 C00696 351.2174759 623.916 448457 Prostaglandin H2 C00427 333.207521 699.533 445049 Pyridoxal phosphate C00018 247.0277287 406.742 1051 Pyruvic acid C00022 87.00705849 150.112 1060 Riboflavin C00255 375.1307137 455.584 493570 Rosmarinic acid C01850 359.0776459 443.833 5281792 S-Adenosylhomocysteine C00021 383.1149529 307.353 439155 Sarcosine C00213 88.03899243 94.3219 1088 scyllo-Inositol C06153 179.0563173 520.033 892 Stachyose C01613 665.2127538 102.349 439531 Succinic acid C00042 118.0212321 73.65685 1110 Threonate C01620 135.0285214 82.648 5460407 Thromboxane B2 C05963 369.2279428 576.947 5280890 trans-Cinnamate C00423 146.9652016 677.978 444539 Trehalose C01083 341.1096423 100.438 7427 Uric acid C00366 167.0199002 95.9409 1175 Uridine diphosphate-N-acetylglucosamine C00043 606.0815887 80.87155 445675 Urocanic acid C00785 137.0342178 109.751 736715 Xanthosine C01762 283.0688276 317.7155 64959 Xanthurenic acid C02470 204.0295621 336.904 5699 METABOLITES_END #END