#METABOLOMICS WORKBENCH chenweiyi_20210630_043416 DATATRACK_ID:2728 STUDY_ID:ST001855 ANALYSIS_ID:AN003006 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 POSITIVE 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 (-)-Bornesitol 1181475.957 1448404.788 2784085.928 2027369.758 2706139.872 1793385.347 6109947.641 10844907.17 4413636.734 36439876.71 13249923.75 2730991.65 (R)-5,6-Dihydrothymine 89114047.18 28695306.38 118467072.4 28508456.92 53917150.71 34852579.33 109265487.6 35685916.02 67977060.16 40787553.69 44454506.29 10031332.98 (S)-1-Pyrroline-5-carboxylate 84420377.96 26261852.07 57074315.98 10578514.88 34445011.34 33820392.18 32013127.53 73623200.48 100563487.6 25817148.88 19120310.69 10649612.62 1,1-Dimethylbiguanide 75141779.1 48186188.61 54677494.27 59416021.13 36827404.73 45701251.52 52084885.28 50144900.93 48356421.94 64326678.5 51893633.43 29681044.32 12-KETE 141778.27 63271039.21 11351828.99 3758399.241 6276520.163 2080951.366 5425457.523 6731484.583 210011.4009 235834.0755 282972.8544 173826.1131 12-Keto-leukotriene B4 4596136.473 2235912.975 2532109.865 449304.5827 16958253.68 35378488.89 26877606.24 25490424.57 28274067.65 22688034.04 24876934.75 1615524.392 13-L-Hydroperoxylinoleic acid 94299432.72 87816172.98 101385233 135684275.5 118578644.5 99857701.79 123412402.4 92424645.05 78345453.47 134944447.7 98600052.8 100236775.9 17a-Estradiol 11154517.87 10656983.69 2565370.082 8193591.087 12027593.4 10472242.25 3100673.111 11353608.04 2841100.044 2420377.548 3013061.926 3002074.597 1-Aminocyclopropanecarboxylic acid 441423150.5 235843155.8 303032270.5 347527939.4 188923695.1 227914062 275043328 304690471 243419392.1 381305979.7 342928647.9 340678559.1 1-Methylhistidine 122733204.2 42053274.52 119892942 127371867.3 39371254.64 47507865.56 46173265.86 46192483.45 47209473.58 57538520.55 53707083.98 60057480.13 1-Methylnicotinamide 14056617.31 1138923.467 6821626.946 4674876.925 8122877.984 15082276.61 83133439.08 150805282.3 87655551.28 148154898.4 166111532.5 108536248.3 1-Pyrroline-2-carboxylic acid 47093159.71 28792959.7 28183872.79 64165758.88 31024756.31 40947772.91 21263711.22 34910644.45 28150451.41 37656117.96 25293318.47 30658688.73 1-Pyrroline-4-hydroxy-2-carboxylate 122498205.1 97121226.47 77600939.54 246207866.6 169416811.4 161495287.5 37499919.77 38546466.58 164610884.4 46121638.06 47064395.54 248676958.2 2-Amino-4-oxopentanoic acid 57719470.46 74511784.63 70533708.04 49944925.28 16978610.44 39305280.19 16979032.35 10703848.09 8765028.08 11561838.36 19101479.26 19603273.56 2-Hydroxy-3-oxoadipate 15613550.1 29673672.56 25570995.16 18880212.05 38686519.35 77655318.33 128136806 9439180.378 43373624.57 47904135.55 38081422.74 3668637.521 2-Hydroxybutyric acid 206614429.1 123816632.7 201883930.3 149218855.3 115547397.3 218990583.5 274937635.3 189626786.7 245200473.7 309476294.3 188179306.7 102357584.4 2-Ketobutyric acid 234804305 247154813 79935195.3 117735245.8 102295972.3 116856068.9 77651888.42 63227920.05 156371992.2 78434539.98 86094687.87 80753857.08 3-Carbamoyl-2-phenylpropionaldehyde 6348921.028 5461695.5 7406171.479 6667381.443 1602560.681 2614591.882 5575129.837 1749467.937 4121360.597 3298321.902 3301129.788 510081.7168 3-Indoleacetonitrile 35864926.14 9154802.666 54705448.94 9165685.468 41751219.21 57436256.99 58219734.86 7530413.652 26671973.56 73048020.16 29135071.99 120183533.4 3-Methylindole 50995463.03 39391326.91 46048704.7 36438700.19 26502086.77 43188065.15 57482886.15 39002780.75 52027676.47 78770499 36137858.81 21172394.18 4,5-Dihydroorotic acid 39732867.81 181266689 184322078.6 168285631.7 131774249.1 38572598.1 171922222.6 208800353.4 204010434.2 52379521.06 201297347.4 174218370.1 4-Acetamidobutanoic acid 16728002.27 28316193.7 28642220.41 13603995.66 9393316.213 14631688.13 8303209.48 11317831.79 6530976.269 9290611.732 19298552.44 11879722.99 4-Guanidinobutanal 20362956.51 21123162.82 23310999.45 14062187.49 83209540.17 19253010.74 60134102.26 15803414.76 16814789.8 31383165.33 28667410.1 34191892.91 4-Hydroxycinnamoylagmatine 3829767.497 3926282.881 2996423.551 8611064.321 898653.2294 18453018.17 65739993.29 21527438.49 47098561.13 41324712.52 25262305.63 2069030.325 4-Oxoglutaramate 81029901.37 342094705.3 227403430.1 241011270.5 359789477.2 140045285.5 221245032.9 80999186.19 142002861 140471678.4 140512053.8 188248088.3 4-Pyridoxic acid 4777438.771 2899658.402 5107569.454 3465914.139 3398585.707 4132468.042 6091507.561 3861740.484 6277757.415 13310620.03 4887116.973 4147592.752 5,6-Dihydro-5-fluorouracil 1144449898 709019321.2 1102858676 870865619.1 654168120 1186784678 1477348084 1097312965 1337540133 1657377180 1027222958 652220270.9 5-Amino-2-oxopentanoic acid 68147501.42 46965800.77 60734508.89 53227005.06 37538875.12 59707188.91 80481600.01 52451797.55 71511150.23 66699366.37 52181857.19 41701874.55 5-Aminolevulinic acid 47799122.26 50039604.85 16417078 19578678.74 15853775.32 20149194.62 9677445.319 22143280.84 9944113.407 16772274.49 27250341.18 25970855.88 5-Hydroxylysine 323783175.9 118874772.4 178525872 245146804.3 26292261.27 8066650.194 52495592.31 46034262.1 58244870.09 83446374 74858414.8 18195011.44 5-phosphonooxy-L-lysine 205314384.3 1097074.935 81670310.06 106435687 4034150.313 2531881.742 25552123.67 34804292.38 15480815.36 31927762.94 75443838.42 89767799.55 6-Amino-6-deoxyfutalosine 2647143.374 7827152.148 11827103.15 14911730.97 11704619.62 5914532.593 5427201.022 8548603.653 11742066.21 3938544.822 7287146.898 994554.253 7,8-Diaminononanoate 33880574.73 23192762.27 20305671.48 41439504.31 10260801.24 10255777.09 78765467.04 34999762.37 35179943.2 12012667.08 13442124.9 71025329.32 9(S)-HPODE 50620084.4 57680900.16 56766986.3 57098018.99 57783866.86 52778069.43 66249656.51 44767932.58 52464486.79 50492875.32 54508560.29 51269089.42 9-OxoODE 1276540.318 1194742.167 1323450.598 6168677.514 1490882.94 6637978.019 5641027.529 4892362.66 2075509.263 5595150.419 1119643.296 5649733.122 Adenine 123968334.8 536354900.4 192722814.8 260341141.5 129408307.9 187804545.2 135136583.1 84195515.32 114396627.5 94264210.12 86525572.56 81264543.6 Adenosine 591896108 2614213058 999551647.7 648522650.6 1215759151 1211241768 972262852.4 967214709.1 934582447 630020623.3 290713222.9 314356000.4 ADP 18917215.38 7603590.44 23169514.64 40308964.13 18211649.86 22890715.32 21641707.87 16187308.35 37623620.66 20107671.05 14718403.57 22961522.74 Agmatine 12319318.85 390734465.8 133922160.4 23112790.94 30465037.72 27727070.16 14598504.94 18746237.67 1753732.424 23798961.54 20615501.18 11139145.28 Aminoadipic acid 191319883.9 247125429.1 362218635.9 174722329.5 191577758 238845084.5 421484527.2 204090281.7 388132603.3 313879471.1 349910383.9 195945635.7 AMP 48781879.15 41535219.72 53017074.59 42966169.25 4438692.382 18802890.66 22010421.69 18028605.01 24197328.13 27509511.96 19192217.04 9833175.273 Argininosuccinic acid 255558443.8 7080120.145 123976480.5 195594565.2 31072934.8 121228610.1 139547462.6 188597760.7 133905199.4 278652055.6 125146155.4 84249425 Ascorbate 15046749.21 71952696.74 16257674.99 54655459.15 156190428.2 32918606.52 36511166.06 97178337.33 71793910.1 31771221.04 146080896.1 123177816.7 beta-Alanine 9549800.889 7377221.582 22768594.7 21383389.24 35275453.46 40656460.26 25778755.77 29381838.51 7879679.712 10696652.09 8175013.722 28617961.46 beta-Alanyl-L-arginine 16282393.36 13651238.19 20135876.26 11927374 11094685.65 24501779.43 33037905.38 18490782.11 25842675.75 50986622.21 39247375.08 18072078.89 Betaine 7506907091 66963477723 20128723819 9522531606 11917531614 14067268759 9478991477 3262231084 4479466406 5368827479 2960754794 1837458149 Carnosine 4973933.603 3368865.142 19074412.88 12152609.54 8507194.555 1421779.796 6238098.551 6871140.005 5591915.918 7889147.265 2079225.318 6352541.573 Choline 12274027.23 12206721.17 21800597.71 7605306.623 4460076.557 15358814.17 14506352.83 12376098.94 5691713.147 29753894.03 46396719.48 9222827.77 Cinnamaldehyde 45972792.95 45587846.39 40750421.05 36254394.78 24532464.87 16399496.19 28520167.52 35199645.72 26695494.58 11986956.7 20646390.66 13618014.96 cis-3-Hydroxy-L-proline 69466882.13 37923962.51 100193403.8 94313020.92 68973401.46 40401114.41 17266703.26 43908766.93 16758290.58 16001969.07 20249461.57 11620229.81 cis-4-Hydroxy-D-proline 38790589.83 33814398.71 29821129.48 73551272.23 39446752.85 32714059.27 38786025.32 27844549.59 23452812.02 44296685.37 26265258.22 54471906.53 CMP 107796193.8 262341206.4 146502508 95139274.03 55423982.21 71545897.19 95085924.28 39072562.86 72653857.5 88245420.12 46045318.05 44410130.19 Creatine 3285498413 1642997989 2499738066 2398415138 5392620826 7484277485 6726586280 7277108259 8653648278 7104085116 4162888912 3080129099 Creatinine 21513453.87 6650226.869 20297858.56 6530792.326 13026988.99 21541939.26 33987725.01 30901974.5 22991721.02 23639015.11 40599404.6 34432301.32 Cytosine 23201246.57 105899172.6 42283381.07 21402811.79 44911394.36 37824735.2 58573432.49 24212252.65 47096804.4 52011559.34 28589838.94 52616973.52 Deoxyadenosine 1196169.291 7862339.763 1063019.226 5194977.303 3669973.144 15454889.73 4696048.46 5464236.124 17287231.78 9865487.174 6076008.311 4252168.564 Deoxyuridine 14749810.92 16014000.57 12312639.78 2522361.693 1857288.614 4048416.048 1343000.212 5142806.952 1394787.482 5875464.955 5222484.518 1566465.143 D-Fructose 64813087.31 122412880.6 157888440.4 145795995.3 16008208.56 13798712.4 44551181.67 10390247.51 9188930.253 9116174.34 40808020.86 30914834.02 D-Glucose 1-phosphate 46815137.56 239052.7066 26527763.12 10368210.27 19511801.78 31822595.45 47183376.36 42211925.63 32853011.81 39772286.92 70498426.87 11183912.51 D-Glucuronic Acid 36164530.76 38647398.99 34745754.01 35636864.64 46050486.06 43139074.14 35807967.33 38331927.43 35309193.65 30428599.69 33252275.87 31935609.14 Diacetyl 20321830.34 7348441.322 17182017.46 13294096.43 9096886.033 6947957.353 7940451.608 7561073.196 14446593.2 12070305.7 31266152.26 13150063.82 Dihydrouracil 143844261.5 119456774.5 108015998.7 97326609.1 134589754.9 80436086.86 89661635.61 167525230.7 101560776.8 137377686.4 104560289.2 79294521.19 Docosahexaenoic acid 1308596.087 3809250.079 4103484.607 5703871.987 12286666.85 3932453.67 7992123.372 10401049.28 6218678.721 5039516.135 7534147.908 4260677.178 Dodecanoic acid 59243634.73 88594731.67 74692971.93 93562055.2 83280604.2 100169549.1 100101871.2 112819201.4 123522547.9 147923221.6 142590570.2 122141425.2 D-Xylose 3610435.549 13637880.19 13473140.33 11939628.85 8203080.809 18987163.27 2745601.251 8447828.062 41185995.61 18003199.83 18146646.07 17194097.11 Ectoine 35763276.34 500202502.6 196692098.2 123195710.1 550775773.2 630265988 353550931.4 340619947.2 606360069.7 169243928.7 135841943.5 151444186.4 Ergothioneine 1033837044 9180590488 3287548653 1186066182 2160014767 2154835487 1688305652 1054525482 1668850840 1499871132 38720588.69 332232096.7 Erucic acid 10300653.6 35903549.68 7170393.189 23742560.73 6588899.042 10334763.08 4951252.98 7318853.542 10554769.85 5104211.867 15199537.85 11290859.93 Erythritol 63747520.47 169390425.6 126846570.4 99878179.39 169190521.5 157851090.4 118177909.3 109368833.5 158829612.4 96992495.67 86612687.97 100471684.9 Ethylmethylacetic acid 18862436.85 9157712.58 26553335.72 11478956.79 15927362.75 27019328.16 31672662.2 14564125.68 36315008.53 25163956.69 16426163.81 30650353.76 Formylanthranilic acid 1721699.069 7422835.019 4533818.829 2932029.116 8310095.217 6327467.152 4756859.341 2957591.308 4958833.674 4608811.147 2602940.297 1826977.202 gamma-Aminobutyric acid 6666734916 1916273954 6979015611 7364108049 3372389610 5189737124 8037126854 5838520777 7144290172 10669981007 5419488876 5483795277 gamma-Glutamylalanine 7945526.342 22330007.91 29575697.36 23218361.24 50087855.3 48340538.57 35333710.87 38094567.28 41079830.59 43401025.99 17994593.99 15235609.58 gamma-L-Glutamyl-L-2-aminobutyrate 26344129.1 17433715.49 31915741.37 26679703.79 16047744.25 24920684.01 30611929.12 23366745.06 53480655.98 56926219.35 20870392.32 21409971.17 Gamma-Linolenic acid 5795634.582 6018348.756 4097216.335 1275126.952 6304414.525 5760417.35 1231189.123 1183270.291 3856632.028 3487719.691 6086792.913 5858796.156 Gentamicin C1a 6439218.215 6574698.108 6227684.586 27941282.6 28539402.69 38535697.04 47788093.76 21590206.76 41361479.34 47025198.81 18746660.71 30444168.84 Glycerophosphocholine 430681276.8 11367722.08 69087557.19 317174973 19136976.71 106130357.3 292570299.4 54967128.55 187209419.1 563483551.7 290014128.5 412542933.1 GMP 1567749.66 109786951.6 26987287.87 11229231.17 30076047.59 25643459.95 23334198.33 13732199.25 20475951.71 13775122.42 9467564.038 27299142.72 Hydrogen phosphate 1217296390 228978919.8 910753559.5 1003895318 624661918.5 752620961 1089413720 991577728.4 925962415.2 1170091527 1086978992 993957421.8 Hydroquinone 140655160.5 348161775.8 98687311.1 413721075.7 161751708.2 47995562.15 44523877.63 45197009.8 252933281.9 254318133.3 157538835.4 135474351.4 Hydroxypyruvic acid 122054993 29331542.38 71621234.94 47315558.55 20228870.28 75088922.41 50964669.5 6972443.438 15888097.22 7692579.724 24003541.45 23040823.32 Hypotaurine 85082160.54 3175089.644 38826503.83 24726149.62 13016990.22 16998258.68 84367910.81 11903756.63 18433871.29 171014145.7 89672106.41 15243917.68 Hypoxanthine 8802084284 33550044238 3123055279 7869851001 3148479437 2788433863 2823170394 924888430.3 1503066510 1338511834 673095284.3 878771627.1 IMP 7800043.824 11170415.9 8430947.255 7292548.546 6660632.131 7173097.172 8894228.278 4001151.617 7712637.481 5614080.37 787930.1257 334592.1841 Indole 13455700.96 14667894.85 15366863.95 16216675.35 11537184.98 13408849.66 16669602.25 12791283.02 15348128.91 16952838.5 13477830.34 8120768.724 Indoleacetaldehyde 31197402.65 23295373.8 26960694.26 21234120.13 18646950.14 26860788.05 31728134.21 25852345.54 33292300.29 43291864.76 24887730.52 17963846.48 Indoleglycerol phosphate 113856273.4 1329670.605 5009334.884 24260451.36 22740034.88 80029625.07 291071654 233664474.8 183257522.2 336263814.3 260116257.4 138968979.1 Inosine 721974330.9 1284284966 788524247.2 540982804.3 264490445.8 311501711.7 333613310 134760512.5 284194980.6 302698419.8 107187659.3 236548062.6 Isocitric acid 53940972.74 43973054.98 52053939.79 28597262.38 29083839.65 44674693.32 170448761.3 64835843.15 170184835.6 139510986.4 62798727.14 6905740.674 Isonicotinic acid 38478173.79 13314089.9 50244512.54 42803330.87 56208354.26 34889683.1 28478571.03 23776045.23 42077901.02 21635448.18 34889512.34 28894550.34 Isovaleric acid 743073330.8 225414147.7 602033307 584658283 534197862.8 776916390.2 809809202.4 791035638.5 896696063.6 884413472.9 789853988.6 318075522.9 Ketoleucine 302511676.6 336701647.3 484000561.5 853543353.1 450369773.8 443488977 351759398.2 641681381.1 450740569.6 529106476.8 634718752.1 474659395.2 L-2,4-diaminobutyric acid 21582436.23 13222782.04 16132655.41 16697632.05 13148998.64 15144798.17 24284992.48 19053871.02 21659472.15 27996861.81 16332024.37 10924629.01 L-Alanine 29686416.59 5690963.47 26215740.56 5359108.212 6085404.517 27613555.86 7750656.499 23829136.59 7092252.39 59536839.61 5872678.221 5876799.683 L-alpha-Aminobutyric acid 12906259.57 13856341.55 11561138.97 33322745 27403792.27 6510724.394 28725737.85 48977578.36 37654807.94 47222622.49 64134605.92 49610935.94 L-Arabinose 81016915.03 6257425.276 18235233.93 12960638.86 2068908.147 7177931.599 2309699.154 2104375.893 2149800.631 11071831.09 11521235.32 2952899.941 L-Arginine 3072202702 1441895699 2076061811 2016472285 1750440271 2067818428 2208853889 1879046760 1840833470 2451134746 1817608936 1186082860 L-Asparagine 410384952.6 31491801.93 273382282.9 325376929.3 331174700.8 357312742.6 478747875.7 455328187.1 343306717.9 558650518.2 382876622.2 322763557.5 L-Aspartic acid 1349595979 159285182 1157248379 1289597853 739820457 874452680.3 1008824315 1152915051 907545433.2 1108329244 1276566010 871643200.7 L-Carnitine 2826849930 448780054.2 1099338780 1557554612 1113227121 1497624362 2189518789 2451570525 2305638996 3415120997 3153608334 2656460451 L-Cysteine 80960672.07 61874917.61 23552700.76 37295705.35 32733823.61 35489326.2 30322529.5 18836629.18 48971454.18 22603782.65 28256555.15 26599907.96 L-Cystine 1196576344 1039258.839 402058281.6 494920013.6 25239376.9 37731763.93 22054787.79 257161188.8 117406401.3 3153320.401 327032745.6 173907.5474 L-Fucose 32474292.1 227525380.6 86522089.99 56646963.48 105834186.1 115847706.4 87307782.17 58097686.05 102554558.2 71280932.86 25220242.92 27847347.92 L-Glutamic acid 5204043657 4666727540 4515138294 4773809128 2783413393 3285407680 4154371944 4059339223 3120715056 4965651324 5162566199 5561917615 L-Glutamic gamma-semialdehyde 114147890.8 82794544.94 88179641.3 77310429.61 66802236.2 105606828.5 128241025.4 93302944.83 142440972.2 175167573 89145428.31 55884111.96 L-Glutamine 2544806839 174271368.1 1673212576 2104059386 1373291772 1915458980 2189199353 2323364414 1820313119 2507593174 2003511939 1406687093 L-Histidine 772544126.9 74456940.44 392543514 474433512.4 223734773.9 257280775.8 340817624.1 451543210.1 425136026.6 813430504 658664622.6 354868778.1 L-Homophenylalanine 9864455.114 13245672.63 12115571.51 9079600.57 12461048.22 16678037.89 26554495.54 13284569.36 20922062.93 28959571.62 13478907.38 11735558.09 L-Isoleucine 6620092429 4123727686 4501778298 4281377564 2688074031 4848033528 5480977697 4459637421 6363528699 8289823410 4143336202 2623318948 Lithocholic acid 333161405.6 64349695.61 56979193.07 44451443.66 58750643.04 42046855.15 55291352.35 40433181.06 77427849.7 39496432.92 38211879.68 72819045.86 L-Kynurenine 6528020.135 8932949.432 7595765.399 8291275.647 5432525.793 8538885.801 18802091.08 9025859.212 11915172.47 15218877.95 10642427.95 4899111.906 L-Leucine 13140252523 6474050564 9164701151 9102865744 5786194554 10586735287 12036830545 9393429737 12427137017 16623045400 8373235745 5384126104 L-Lysine 3446534205 2316207756 2562011556 2670739002 1581218322 1925526690 2152676625 2100238176 1932861186 2700885103 2194294119 1098223543 L-Methionine 3749419772 2265493684 3687576598 2936891965 2247121215 3972214147 5007611113 3523199947 4778734317 5701345878 3559046939 2202946848 L-Methionine S-oxide 60521966.49 7941917.926 30954984.29 45996671.8 6411499.172 13498811.18 25253681.29 19594277.98 18012859.27 30746120.69 28260894.35 37316624.1 L-Phenylalanine 4167448.035 2288511.769 4885210.072 6422060.603 104791299.4 41941073.25 18025197752 7267397.266 11294505.24 6696789312 2845851740 1488592303 L-Pipecolic acid 40369354.96 30557766.42 36144282.03 25163703.3 63389641.2 124954679.9 130100955 380494562.4 675920834.5 360941475.6 85745935.7 37079048.38 L-Proline 72955512.38 111758185.1 58423959.48 61556481.15 95601159.14 21202026.71 124292190.5 465707097.1 23755799.71 23900321.19 17963405.38 12717694.31 Lumichrome 101432645.5 74561169.98 95131355.29 69194276.55 7328468.767 40424344.03 52269643.28 34087602.32 61095271.42 67701624.63 32065348.6 29333540.46 L-Valine 6637477874 7983574271 4993400108 4054061127 3789290290 4189851437 5713540113 4705623841 6027044086 6376716757 3999217310 2986709630 Maleic acid 28704249.05 33990889.59 7470940.592 35005271.48 54695978.28 53995049.87 131967510.7 70941377.59 15303026.15 94342025.83 148232004.8 15680738.31 Mannitol 38839153.34 208354336.3 47124532.04 352979817.3 176165996.8 380000013.8 271171661.5 301519191.5 62709373.79 326417105.1 61295836.32 40849028.9 Methyl jasmonate 16293181.71 7224462.331 9075660.679 14228503.97 6404176.468 7898756.874 8052220.749 3101204.171 3765363.735 6273522.075 6606506.119 6525410.222 N6-Acetyl-L-lysine 64595453.41 110706065.2 69543199.95 42957716.69 38589467.76 47379935.05 43380055.15 23711052.81 37483938.19 43155090.67 7001558.437 17345042.05 N-Acetylglutamic acid 3778891.721 4950721.729 8494934.253 4354939.643 5766302.1 8827492.2 15208385.55 7523153.57 12293867.36 15030573.88 9096102.829 3594706.227 N-Acetyl-L-phenylalanine 9219548.39 8968244.091 7903083.181 5585419.836 3902868.212 5305104.007 4415416.632 1057586.767 4815201.335 5935454.3 936953.9842 5989680.425 N-Acetylornithine 100139539 54862930.85 117801728.2 107776924.6 113760750.1 145814366.9 129743900.4 78862146.19 95322269.17 102207941.2 60972063.98 52776013.51 N-Carbamoylputrescine 59811932.05 16723326.61 18386602.41 80379065.69 88253900.6 604216289.8 110175474.5 98879347.68 323105014.9 658918970.7 346680943.1 570225285.5 Niacinamide 8475315439 6264609179 8800760674 6350596977 3602155912 5624950031 7147213520 4449688651 6773070671 7767082019 4052627096 3241557841 Nicotinuric acid 5390341.269 1625651.118 7537614.646 5554196.285 3741060.413 6500156.241 11078229.61 8054360.247 7442291.297 14722166.21 5927164.119 3167489.18 Norepinephrine 78916511.31 98267948.39 76850804.2 99546962.95 87146166.99 148190626.8 148236676.5 196519672 197468975 249008880 211644684.7 146070682.9 Oleic acid 4712070461 7092682406 3750534011 4013770986 7511452762 12224517838 11865862267 9683028081 8804562794 12048403304 7934430832 7875612425 Ornithine 606350858.8 231617308.4 423232244.6 473339338.9 195227768 254580612.4 288552299 324160038.3 315820682.1 299718143.3 428342809.9 20580883.08 Oxoglutaric acid 241560582.9 1881458074 657767681.4 420837812.7 779727218.9 884192297.4 646628603.3 394912011.7 856737358.5 516575734.1 195485243.3 170520281.4 Palmitic acid 5315545.325 39008566.46 22764900.14 29601558.91 26785087.03 31903645.31 22394597.53 6304830.407 36565363.78 26296289.43 6355784.301 26565982.3 PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)) 9127782.12 171381642.5 558881485.9 308416033.1 3450532.133 1399958.17 416153.0834 1244821.255 1086913.698 27671733.83 27302665.03 19664631.78 Phenol 340478516.3 3949558159 1117374278 605192331.5 1189437407 1438377099 910456214.1 582651007.5 1275453194 833643999.5 224549795.7 206658700.4 Phenylacetylglycine 37373523.8 41808901.45 41757583.28 73200799.87 30841859.97 52448315.24 48946630.88 83528665.46 83703562.22 187600959.4 74737237.69 46069466.59 Phosphohydroxypyruvic acid 10205043.45 15806146.17 28774862.88 8296687.034 8981616.656 9969635.206 42087961.37 11822784.49 93309740.32 83581942.78 11729609.85 11513654.69 Phthalic acid 850964705.1 186924792 166660584.1 168645438.1 1080530171 224342108.8 220992143.3 917919226.9 3284233565 4382910685 776382779.7 214304581.6 Pimelic acid 17633159.79 51958822.54 116154521.6 63575112.92 2834490698 7462251254 5390357148 312478744.5 61937592.17 15312006.56 43830706.45 8642686.34 Piperidine 1723479334 824814599.1 1167263487 1195441231 738920722.6 1360046242 1519354845 1205235859 1594645342 2154289455 1084144305 686023385.7 Porphobilinogen 171585892.4 184967852.4 166233491.3 162339263.3 226109501.2 195976853.2 189724821.9 183918369.6 194052300.5 180924052.2 195868369.7 188484064.9 Prostaglandin F2a 3175713.723 5861035.757 5574836.264 1510168.896 5332375.938 14658670.59 16579376 12893861.08 15108175.85 16119051.65 9533866.921 699999.5852 Prostaglandin G2 1345280.407 984067.4393 4640874.745 1355666.679 4238551.276 5059865.881 4157973.496 4754140.827 5650807.713 5331843.306 4129386.617 5262410.472 Prostaglandin I2 12151539.75 5978066.274 6645839.23 6294499.869 41983962.91 85585561.05 67600742.89 65100418.47 71032052.08 54749994.13 61145118.2 14794873.62 Putrescine 11629416.5 2613828.072 19301643.47 2908963.481 184900580.1 3487.220071 3487.220071 3487.220071 3487.220071 3487.220071 3487.220071 98646547.51 Pyroglutamic acid 77176974.48 60282665.66 113285013.9 869986599.7 262803430.4 219841371.1 251418302.9 60026768.05 177822160.8 376476030.6 55817260.33 49339991.73 Pyrrole-2-carboxylic acid 1357262869 863604284.8 66094233958 3487.220071 1066549111 973433960.4 1040953614 184513293.6 2454644460 641210040.1 1046897490 1117169210 Pyrrolidonecarboxylic acid 463029274.2 539220254.7 421095217.1 247204762.2 127179476 37745711.81 39648516.04 148612613.7 212794619.8 42147820.22 39045797.95 36661211.42 Pyrroline hydroxycarboxylic acid 2161851341 2002488171 8197662466 14687744279 217424409.2 514944484.6 410597694.6 384437681.6 67318968.61 189413659.8 53579831.25 57433046.34 Quinolinic acid 423855009 364125062.5 120401281.6 206835630.6 167735145.1 177124503.9 132802333.5 90743279.25 251665218.4 117419089.6 133825354 130908393.3 Saccharopine 29153713.02 3820353.82 10380407.73 34782091.14 41042827.92 48861629 38695051.24 32055158.74 35331476.69 45384236.29 21430651.05 4771369.085 Salicylic acid 33027167.96 30120497.26 30383069.58 31577102.55 27801071.85 32071899 28786124.24 32146027.82 24901797.08 25258335.45 32919077.26 34753237.91 Se-Methylselenocysteine 20216973.97 15704056.85 58863782.21 52002849.14 29492502.74 5505679.237 49031477.89 23953832.72 22968463.63 4999404.405 27635587.65 25879792.45 Sorbitol 34823710.11 25936847.57 40823139.72 21318990.06 25561572.21 11009063.32 30290139.48 43169039.33 58399680.76 9663234.781 60773508.01 46803763.89 Spermidine 4225859.452 244104059.6 41710375.44 45157357.13 130571376.8 169253360.1 56536908.95 36408000.55 126510414.7 69485221.46 14317427.01 178559445.2 Sphingosine 552901695.8 358165649.7 129082168.9 118682932.1 207229461.3 187541987 214375995.8 120215539.8 441409324.2 109627569.1 95688716.66 164167554.7 Stearic acid 13260640.7 14520998.72 12029276 12764494.39 10002891.75 12791682.17 8815701.715 10396465.67 10040151.61 10295880.89 14463633.55 11769509.82 Stearidonic acid 13524686.37 12853335.44 14471106.69 15748338.12 12214479.31 10653673.96 17086731.58 12799132.81 12132621.8 13065339.96 13196729.68 12012287.25 Taurine 862961100.8 408778986.1 904347529.6 958114892.9 854196210.9 1132813090 1218992565 1083372933 1087832012 1161476038 1200728174 1120125891 Thiamine 133861063.1 3925117.508 28841980.16 75288146.54 28122864.28 11856296.84 47849943.32 42466417.44 14272173.63 70515944.96 61877800.51 37503766.5 Thymine 90217037.58 68197329.25 56421294.15 87894664.78 58966824.64 74111829.88 76639494.98 90729463.9 72006081.93 68068531.92 91141818.8 43595697.55 Tryptophanol 6819956.738 5388052.606 6689843.361 5195468.378 2940476.841 3882836.877 4636288.254 3927926.316 4390210.267 7139192.06 4011504.497 1584566.727 Tyramine 19815748.26 11737875.01 19497804.52 17596989.62 21111612.86 17353169.41 13189647.41 17719667.89 11005811.89 15226737.55 18046676.65 14294639.32 Tyrosol 14102402.63 11066415.57 11592823.49 12545244.69 8532529.918 5386876.48 5773523.1 6885623.087 5502727.062 5624066.179 5224648.203 6557767.109 UDP-N-acetyl-D-mannosamine 64916.21538 39540817.9 19254668.78 3559142.899 12615923.65 20357669.28 11907455.32 81331.72756 480000.0251 43225.90861 156018.9025 53032.48152 UMP 12164767.79 168521934.5 66636517.75 21246548.4 50496866.25 46591288.48 20882678.18 1703895.017 7453446.207 1560451.979 3074288.661 5006172.288 Uracil 525464782.5 453865957.1 551648453.8 454398280.6 563262293.3 773132278.1 853236985.9 597077607 782272751.1 838228258.1 623042853.3 490541548.9 Uridine 37420935.31 35966071.11 33810001.36 26939162.73 13246819.3 18626054.03 27808844.87 15010601.96 25934559.17 27324148.21 14173532.01 10503605.73 Vanillylmandelic acid 15002745.09 16492887.97 15672738.4 14656277.63 20702344.9 16260983.2 16752020.32 16121674.33 17287406.63 14494233.46 16506467.01 16069497.19 Xanthine 874935743.6 502710731.5 670718716 583610791.1 800746189.4 1366213194 1638554618 1217353231 1508380280 1619248415 1050579343 434497625.2 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG mz rt pubchem (-)-Bornesitol C03659 195.0846287 503.1105 440078 (R)-5,6-Dihydrothymine C21028 128.0700785 206.427 676415 (S)-1-Pyrroline-5-carboxylate C03912 114.0548 382.506 440162 1,1-Dimethylbiguanide C07151 129.102121 76.7699 4091 12-KETE C14807 301.214764 789.448 5283162 12-Keto-leukotriene B4 C05949 317.210692 640.487 5280876 13-L-Hydroperoxylinoleic acid C04717 295.2257052 747.949 5280720 17a-Estradiol C02537 272.1839318 456.226 68570 1-Aminocyclopropanecarboxylic acid C01234 102.0549925 88.7725 535 1-Methylhistidine C01152 170.0919191 83.0252 64969 1-Methylnicotinamide C02918 137.0706463 88.7717 457 1-Pyrroline-2-carboxylic acid C03564 114.0547779 423.2125 440046 1-Pyrroline-4-hydroxy-2-carboxylate C04282 130.0484038 485.056 440282 2-Amino-4-oxopentanoic acid C03341 132.0649345 495.694 439983 2-Hydroxy-3-oxoadipate C03217 176.0371306 245.478 439945 2-Hydroxybutyric acid C05984 104.0529989 124.558 440864 2-Ketobutyric acid C00109 102.0337463 72.1613 58 3-Carbamoyl-2-phenylpropionaldehyde C16587 193.067897 224.8955 21350391 3-Indoleacetonitrile C02938 156.1201207 743.3395 351795 3-Methylindole C08313 132.0805163 405.224 6736 4,5-Dihydroorotic acid C00337 158.9595787 34.74445 439216 4-Acetamidobutanoic acid C02946 146.0809443 401.0565 18189 4-Guanidinobutanal C02647 130.0857545 788.032 559 4-Hydroxycinnamoylagmatine C04498 276.1435167 251.616 5280691 4-Oxoglutaramate C05572 145.0500165 91.8466 440726 4-Pyridoxic acid C00847 184.0601935 312.019 6723 5,6-Dihydro-5-fluorouracil C16630 133.0314377 124.558 121997 5-Amino-2-oxopentanoic acid C01110 131.0537975 177.027 439402 5-Aminolevulinic acid C00430 132.0649936 448.668 137 5-Hydroxylysine C16741 163.107422 76.4473 3032849 5-phosphonooxy-L-lysine C03366 243.0732765 83.62715 25163995 6-Amino-6-deoxyfutalosine C20773 413.138494 400.98 56927843 7,8-Diaminononanoate C01037 171.147499 450.2295 652 9(S)-HPODE C14827 313.2365301 788.309 9548877 9-OxoODE C14766 295.2256713 688.305 9839084 Adenine C00147 136.0621474 122.099 190 Adenosine C00212 268.102944 130.488 60961 ADP C00008 428.0342211 116.7015 6022 Agmatine C00179 131.129007 75.1086 199 Aminoadipic acid C00956 162.0751618 99.0157 92136 AMP C00020 348.0698035 409.267 6083 Argininosuccinic acid C03406 291.1282762 87.6671 16950 Ascorbate C00072 176.9711618 64.70245 54670067 beta-Alanine C00099 90.05515283 164.181 239 beta-Alanyl-L-arginine C05340 245.1486913 325.537 440637 Betaine C00719 118.0858548 91.6125 247 Carnosine C00386 226.011588 732.958 439224 Choline C00114 104.1070038 458.594 305 Cinnamaldehyde C00903 132.0649583 722.441 637511 cis-3-Hydroxy-L-proline C19706 132.0649734 560.1745 7098652 cis-4-Hydroxy-D-proline C03440 131.9739774 66.0489 440014 CMP C00055 324.0574667 101.759 6131 Creatine C00300 132.0764965 96.4569 586 Creatinine C00791 114.0659432 429.032 588 Cytosine C00380 112.0508128 120.076 597 Deoxyadenosine C00559 252.1087816 166.14 13730 Deoxyuridine C00526 228.1928867 820.185 13712 D-Fructose C00095 181.0138476 746.623 439163 D-Glucose 1-phosphate C00103 261.0359327 90.7304 65533 D-Glucuronic Acid C00191 195.1227655 363.34 94715 Diacetyl C00741 86.06032111 396.435 650 Dihydrouracil C00429 115.0385444 34.7625 649 Docosahexaenoic acid C06429 328.1974242 469.5945 445580 Dodecanoic acid C02679 199.9868648 34.736 3893 D-Xylose C00181 151.0599894 702.115 135191 Ectoine C06231 143.0811648 99.3215 126041 Ergothioneine C05570 230.0950717 104.49 3037043 Erucic acid C08316 338.3400627 795.786 5281116 Erythritol C00503 122.0580295 79.8027 222285 Ethylmethylacetic acid C18319 102.1277664 746.429 8314 Formylanthranilic acid C05653 166.0472312 80.5915 101399 gamma-Aminobutyric acid C00334 104.1070123 86.0205 119 gamma-Glutamylalanine C03740 219.0967091 122.6825 NULL gamma-L-Glutamyl-L-2-aminobutyrate C21015 233.0915628 527.527 7014903 Gamma-Linolenic acid C06426 278.1838754 459.5815 5280933 Gentamicin C1a C00908 432.2815649 466.692 72396 Glycerophosphocholine C00670 258.1088466 87.7636 439285 GMP C00144 364.0631585 124.558 135398631 Hydrogen phosphate C00009 98.98432855 90.36465 1004 Hydroquinone C00530 110.0200619 647.205 785 Hydroxypyruvic acid C00168 104.1070147 148.789 964 Hypotaurine C00519 110.0271397 87.138 107812 Hypoxanthine C00262 137.0444764 182.898 135398638 IMP C00130 349.0530318 146.344 135398640 Indole C00463 117.0569398 406.525 798 Indoleacetaldehyde C00637 160.0756009 405.237 800 Indoleglycerol phosphate C03506 288.0734722 88.8948 444150 Inosine C00294 269.0871425 175.578 135398641 Isocitric acid C00311 192.0321579 119.225 1198 Isonicotinic acid C07446 124.0388045 106.041 5922 Isovaleric acid C08262 102.0918121 83.8808 10430 Ketoleucine C00233 131.5332797 828.9615 70 L-2,4-diaminobutyric acid C03283 118.0651559 127.252 134490 L-Alanine C00041 90.05535746 354.371 71080 L-alpha-Aminobutyric acid C02356 104.0704814 352.6615 80283 L-Arabinose C00259 151.0611807 622.616 439195 L-Arginine C00062 175.1186823 83.4385 6322 L-Asparagine C00152 133.0605342 85.3944 6267 L-Aspartic acid C00049 134.0445067 86.5264 5960 L-Carnitine C00318 162.1121109 90.0513 10917 L-Cysteine C00097 120.9808461 72.1613 5862 L-Cystine C00491 241.0303519 84.3297 67678 L-Fucose C00507 164.0675017 71.61605 25310 L-Glutamic acid C00025 148.0599221 89.4163 33032 L-Glutamic gamma-semialdehyde C01165 131.0488927 348.561 193305 L-Glutamine C00064 147.0754336 86.546 5961 L-Histidine C00135 156.0762018 82.9738 6274 L-Homophenylalanine C17235 180.101266 432.281 2724505 L-Isoleucine C00407 132.1010224 155.991 6306 Lithocholic acid C03990 376.310139 819.073 9903 L-Kynurenine C00328 209.0916773 344.892 161166 L-Leucine C00123 132.1010119 187.807 6106 L-Lysine C00047 147.1119516 76.7699 5962 L-Methionine C00073 150.0588596 124.558 6137 L-Methionine S-oxide C02989 166.0526567 90.57 158980 L-Phenylalanine C00079 166.1449463 348.5285 71567 L-Pipecolic acid C00408 130.0856954 270.406 NULL L-Proline C00148 116.0700318 624.623 8988 Lumichrome C01727 243.0867845 579.117 5326566 L-Valine C00183 118.085965 122.099 6287 Maleic acid C01384 98.51191898 65.9916 444266 Mannitol C00392 182.9844635 32.06325 6251 Methyl jasmonate C11512 224.0110229 733.108 5281929 N6-Acetyl-L-lysine C02727 189.1227571 123.14 92832 N-Acetylglutamic acid C00624 190.0706147 198.96 70914 N-Acetyl-L-phenylalanine C03519 208.0964184 539.66 74839 N-Acetylornithine C00437 175.1074011 104.647 439232 N-Carbamoylputrescine C00436 132.1003102 675.443 502 Niacinamide C00153 123.0546499 124.854 936 Nicotinuric acid C05380 181.0605111 429.2455 68499 Norepinephrine C00547 169.976027 34.736 439260 Oleic acid C00712 282.2784345 814.896 445639 Ornithine C00077 133.0969038 76.7903 6262 Oxoglutaric acid C00026 146.0303001 71.5327 51 Palmitic acid C00249 256.2608057 783.765 985 PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)) C00157 778.542317 813.697 NULL Phenol C00146 94.04540261 71.6302 996 Phenylacetylglycine C05598 194.0797223 503.134 68144 Phosphohydroxypyruvic acid C03232 184.9861061 756.9265 105 Phthalic acid C01606 149.0213459 605.73 1017 Pimelic acid C02656 159.9687483 45.8878 385 Piperidine C01746 86.09677221 187.807 8082 Porphobilinogen C00931 226.1796775 705.166 1021 Prostaglandin F2a C00639 337.2360904 711.7755 5280363 Prostaglandin G2 C05956 351.2134583 722.663 5280883 Prostaglandin I2 C01312 335.2203698 640.535 NULL Putrescine C00134 89.50661724 673.689 1045 Pyroglutamic acid C01879 130.0484952 234.485 7405 Pyrrole-2-carboxylic acid C05942 111.0201116 756.83 12473 Pyrrolidonecarboxylic acid C02237 130.0485834 271.754 439685 Pyrroline hydroxycarboxylic acid C04281 130.0485597 774.751 11966267 Quinolinic acid C03722 167.0126785 72.1613 1066 Saccharopine C00449 276.1178625 97.84545 160556 Salicylic acid C00805 139.1115851 725.437 338 Se-Methylselenocysteine C05689 182.9847013 489.585 147004 Sorbitol C00794 182.9837842 461.426 5780 Spermidine C00315 146.1646788 67.422 1102 Sphingosine C00319 300.2895361 786.666 5280335 Stearic acid C01530 284.1845558 455.061 5281 Stearidonic acid C16300 277.2153703 788.145 5312508 Taurine C00245 126.0218617 86.9856 1123 Thiamine C00378 265.1098367 86.588 1130 Thymine C00178 127.0498345 345.739 1135 Tryptophanol C00955 162.0910658 614.971 10685 Tyramine C00483 138.0911296 344.208 5610 Tyrosol C06044 121.0646746 741.836 10393 UDP-N-acetyl-D-mannosamine C01170 608.0876462 151.5115 449043 UMP C00105 325.0418156 115.768 6030 Uracil C00106 113.0342306 125.162 1174 Uridine C00299 245.0758387 208.17 6029 Vanillylmandelic acid C05584 198.1847765 704.855 1245 Xanthine C00385 153.0398059 193.367 1188 METABOLITES_END #END