#METABOLOMICS WORKBENCH Zhulab_20221115_074425 DATATRACK_ID:3573 STUDY_ID:ST002371 ANALYSIS_ID:AN003866 VERSION 1 CREATED_ON 12-15-2022 #PROJECT PR:PROJECT_TITLE Pyruvate dehydrogenase kinase supports macrophage NLRP3 inflammasome activation PR:PROJECT_TITLE during acute inflammation PR:PROJECT_TYPE Basic research PR:PROJECT_SUMMARY Activating macrophage NLRP3 inflammasome can promote excessive inflammation, PR:PROJECT_SUMMARY with severe cell and tissue damage and organ dysfunction. Here, we show that PR:PROJECT_SUMMARY pharmacological or genetic inhibition of pyruvate dehydrogenase kinase (PDHK) PR:PROJECT_SUMMARY significantly attenuates NLRP3 inflammasome activation in murine and human PR:PROJECT_SUMMARY macrophages and septic mice by lowering caspase-1 cleavage and IL-1beta PR:PROJECT_SUMMARY secretion. Inhibiting PDHK reverses NLRP3 inflammasome-induced metabolic PR:PROJECT_SUMMARY reprogramming, enhances autophagy, promotes mitochondrial fusion over fission, PR:PROJECT_SUMMARY preserves cristae ultrastructure, and attenuates mitochondrial ROS production. PR:PROJECT_SUMMARY The suppressive effect of PDHK inhibition on the NLRP3 inflammasome is PR:PROJECT_SUMMARY independent of its canonical role as a pyruvate dehydrogenase regulator. We PR:PROJECT_SUMMARY suggest that PDHK inhibition improves mitochondrial fitness by reversing NLRP3 PR:PROJECT_SUMMARY inflammasome activation in acutely inflamed macrophages. PR:INSTITUTE Wake Forest School of Medicine PR:LAST_NAME Zhu PR:FIRST_NAME Xuewei PR:ADDRESS 575 Patterson Ave PR:EMAIL xwzhu@wakehealth.edu PR:PHONE 3367131445 PR:DOI http://dx.doi.org/10.21228/M8Q13W #STUDY ST:STUDY_TITLE High-resolution metabolomics analysis of NLRP3 inflammasome activated ST:STUDY_TITLE macrophages ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Activating macrophage NLRP3 inflammasome can promote excessive inflammation, ST:STUDY_SUMMARY with severe cell and tissue damage and organ dysfunction. Here, we show that ST:STUDY_SUMMARY pharmacological or genetic inhibition of pyruvate dehydrogenase kinase (PDHK) ST:STUDY_SUMMARY significantly attenuates NLRP3 inflammasome activation in murine and human ST:STUDY_SUMMARY macrophages and septic mice by lowering caspase-1 cleavage and IL-1beta ST:STUDY_SUMMARY secretion. Inhibiting PDHK reverses NLRP3 inflammasome-induced metabolic ST:STUDY_SUMMARY reprogramming, enhances autophagy, promotes mitochondrial fusion over fission, ST:STUDY_SUMMARY preserves cristae ultrastructure, and attenuates mitochondrial ROS production. ST:STUDY_SUMMARY The suppressive effect of PDHK inhibition on the NLRP3 inflammasome is ST:STUDY_SUMMARY independent of its canonical role as a pyruvate dehydrogenase regulator. We ST:STUDY_SUMMARY suggest that PDHK inhibition improves mitochondrial fitness by reversing NLRP3 ST:STUDY_SUMMARY inflammasome activation in acutely inflamed macrophages. ST:INSTITUTE Wake Forest School of Medicine ST:LAST_NAME Zhu ST:FIRST_NAME Xuewei ST:ADDRESS 575 Pattern Ave. ST:EMAIL xwzhu@wakehealth.edu ST:PHONE 3367131445 ST:SUBMIT_DATE 2022-11-15 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - LA-1 Treatment:LPS+ATP RAW_FILE_NAME=LA-1.raw SUBJECT_SAMPLE_FACTORS - LA-2 Treatment:LPS+ATP RAW_FILE_NAME=LA-2.raw SUBJECT_SAMPLE_FACTORS - LA-3 Treatment:LPS+ATP RAW_FILE_NAME=LA-3.raw SUBJECT_SAMPLE_FACTORS - LA-4 Treatment:LPS+ATP RAW_FILE_NAME=LA-4.raw SUBJECT_SAMPLE_FACTORS - LJA-1 Treatment:LPS+JX06+ATP RAW_FILE_NAME=LJA-1.raw SUBJECT_SAMPLE_FACTORS - LJA-2 Treatment:LPS+JX06+ATP RAW_FILE_NAME=LJA-2.raw SUBJECT_SAMPLE_FACTORS - LJA-3 Treatment:LPS+JX06+ATP RAW_FILE_NAME=LJA-3.raw SUBJECT_SAMPLE_FACTORS - LJA-4 Treatment:LPS+JX06+ATP RAW_FILE_NAME=LJA-4.raw SUBJECT_SAMPLE_FACTORS - Control-1 Treatment:No treatment RAW_FILE_NAME=Control-1.raw SUBJECT_SAMPLE_FACTORS - Control-2 Treatment:No treatment RAW_FILE_NAME=Control-2.raw SUBJECT_SAMPLE_FACTORS - Control-3 Treatment:No treatment RAW_FILE_NAME=Control-3.raw SUBJECT_SAMPLE_FACTORS - Control-4 Treatment:No treatment RAW_FILE_NAME=Control-4.raw #COLLECTION CO:COLLECTION_SUMMARY Mouse bone marrow was cultured in low glucose DMEM supplemented with 30% L929 CO:COLLECTION_SUMMARY cell-conditioned medium, 20% FBS, 2 mM L-glutamine, 1 mM sodium pyruvate, 100 CO:COLLECTION_SUMMARY U/ml penicillin, and 100 µg/ml streptomycin for 6-7 days until the cells CO:COLLECTION_SUMMARY reached confluence. BMDMs were then reseeded in culture dishes overnight in CO:COLLECTION_SUMMARY RPMI-1640 medium containing 1% Nutridoma-SP medium (Sigma-Aldrich). LPS-primed CO:COLLECTION_SUMMARY BMDMs were stimulated with 5 mM ATP in the presence or absence of 10 uM JX06 for CO:COLLECTION_SUMMARY 45 min. Unstimulated macrophages were used as control. CO:SAMPLE_TYPE Macrophages CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Macrophages were treated with 300 ng/ml LPS for 3 h. LPS-primed BMDMs were TR:TREATMENT_SUMMARY stimulated with 5 mM ATP in the presence or absence of 10 uM JX06 for 45 min. TR:TREATMENT_SUMMARY Unstimulated macrophages were used as control. TR:TREATMENT_COMPOUND LPS, ATP, JX06 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Macrophages were lysed, and polar metabolites were extracted using methanol and SP:SAMPLEPREP_SUMMARY H2O (80:20; HPLC Grade; Sigma-Aldrich) (Liu et al., 2015). Extracts were dried SP:SAMPLEPREP_SUMMARY in a vacuum concentrator at room temperature and stored at -80 freezer. SP:PROCESSING_STORAGE_CONDITIONS Described in summary SP:EXTRACTION_METHOD methanol and H2O SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The HPLC (Ultimate 3000 UHPLC) is coupled to QE-MS (Thermo Scientific) for CH:CHROMATOGRAPHY_SUMMARY metabolite separation and detection. An Xbridge amide column (100 × 2.1 mm CH:CHROMATOGRAPHY_SUMMARY i.d., 3.5 μm; Waters) is employed for compound separation at room temperature. CH:CHROMATOGRAPHY_SUMMARY The mobile phase A is water containing 5 mM ammonium acetate (pH 6.8), and the CH:CHROMATOGRAPHY_SUMMARY mobile phase B is acetonitrile. The linear gradient used is as follows: 0 min, CH:CHROMATOGRAPHY_SUMMARY 85% B; 1.5 min, 85% B, 5.5 min, 35% B; 10 min, 35% B, 10.5 min, 35% B, 14.5 min, CH:CHROMATOGRAPHY_SUMMARY 35% B, 15 min, 85% B, and 20 min, 85% B. The flow rate was 0.15 mL/min from 0 to CH:CHROMATOGRAPHY_SUMMARY 10 min and 15 to 20 min and 0.3 mL/min from 10.5 to 14.5 min. The QE-MS is CH:CHROMATOGRAPHY_SUMMARY equipped with a HESI probe with related parameters set as below: heater CH:CHROMATOGRAPHY_SUMMARY temperature, 120 °C; sheath gas, 30; auxiliary gas, 10; sweep gas, 3; spray CH:CHROMATOGRAPHY_SUMMARY voltage, 3.0 kV for the positive mode and 2.5 kV for the negative mode; CH:CHROMATOGRAPHY_SUMMARY capillary temperature, 320 °C; S-lens, 55; scan range (m/z): 70 to 900 for pos CH:CHROMATOGRAPHY_SUMMARY mode (1.31 to 12.5 min) and neg mode (1.31 to 6.6 min) and 100 to 1000 for neg CH:CHROMATOGRAPHY_SUMMARY mode (6.61 to 12.5 min); resolution: 70000; automated gain control (AGC), 3 × CH:CHROMATOGRAPHY_SUMMARY 106 ions. Customized mass calibration was performed before data acquisition. CH:METHODS_FILENAME The_HPLC_methods.docx CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters XBridge Amide (100 x 4.6mm,3.5um) CH:FLOW_GRADIENT The linear gradient used is as follows: 0 min, 85% B; 1.5 min, 85% B, 5.5 min, CH:FLOW_GRADIENT 35% B; 10 min, 35% B, 10.5 min, 35% B, 14.5 min, 35% B, 15 min, 85% B, and 20 CH:FLOW_GRADIENT min, 85% B. CH:FLOW_RATE 0.15 mL/min from 0 to 10 min and 15 to 20 min and 0.3 mL/min from 10.5 to 14.5 CH:FLOW_RATE min. CH:SOLVENT_A 100% water; 5 mM ammonium acetate, pH 6.8 CH:SOLVENT_B 100% acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS LC-MS peak extraction and integration were performed using commercial available MS:MS_COMMENTS software Sieve 2.2 (Thermo Scientific). The peak area was used to represent the MS:MS_COMMENTS relative abundance of each metabolite in different samples. MS:ION_MODE UNSPECIFIED #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples LA-1 LA-2 LA-3 LA-4 LJA-1 LJA-2 LJA-3 LJA-4 Control-1 Control-2 Control-3 Control-4 Factors Treatment:LPS+ATP Treatment:LPS+ATP Treatment:LPS+ATP Treatment:LPS+ATP Treatment:LPS+JX06+ATP Treatment:LPS+JX06+ATP Treatment:LPS+JX06+ATP Treatment:LPS+JX06+ATP Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:No treatment 11^-Carboxy-alpha-chromanol 1225586.1840 1302032.5890 394190.6550 278455.0980 372024.5490 466920.9360 333806.1720 367584.1350 550531.2450 322534.9350 225940.3680 277872.1290 13-carboxy-gama-tocopherol 4674455.8800 3961625.5920 4446565.6710 4282139.7120 4433739.0600 3589454.6160 3666719.1150 3504675.1290 3754974.6060 3552007.0080 3336537.7920 3019968.6360 1_3-diphosphoglycerate /2_3-diphosphoglycerate /(1_3BPG or2_3BPG) 5165839.6650 4960292.9880 775836.0060 3778693.0770 10648687.3400 6561427.4610 2409863.3280 5295618.2310 1000.0000 23294.9880 37114.9230 26371.5060 15(S)-Hydroxyeicosatrienoic acid 1678306.3050 1571440.0380 2038420.0920 1851056.4090 854691.9210 874386.9690 878331.3690 937909.8630 213562.7460 218001.0750 252596.0670 224376.9120 2-aminomuconate 558225.1440 800024.2980 170857.9560 228781.0140 601967.5380 634917.8700 602325.4770 738697.2000 1573871.1180 2330149.3980 1930113.8730 1635443.8560 2-deoxycytidine 1474578.6000 1228880.9370 1060767.1740 943631.1840 1475160.2850 1130120.8260 1243569.2280 881911.4280 6539520.8640 6158644.1280 5591906.6850 7600192.3260 2-deoxy-D-ribose 4307741.9550 4497726.0240 5494718.1360 5299748.4270 4808537.8500 4660215.3060 4779380.1930 4802050.9740 3791067.2460 4038727.9590 3948480.3600 3444106.6140 2-deoxy-D-ribose 5-phosphate/2-Deoxy-D-ribose 1-phosphate 5337314.0700 6275765.5500 5646996.6360 4249592.8440 9423813.3900 8397295.8900 9485447.9580 8310047.3280 12942666.1200 15844635.9300 15121631.3700 12214439.6900 2-Hydroxyglutarate 28220624.8800 29470017.0800 23808632.6200 25562463.0500 39804326.7600 36714661.4900 33837111.6400 35852630.3200 49417256.5200 57557935.6600 55501234.4800 52129534.0500 2-methylglutaconic acid 246740786.1000 260903614.3000 320124438.3000 275204186.3000 269696116.0000 261057409.1000 286381202.8000 262171585.9000 209747014.5000 216665774.5000 218775066.2000 190014012.0000 2-oxoglutarate(2-) 18985540.1000 22456605.8500 31585693.3600 20638848.1300 32226547.2800 27059365.9900 34139283.0800 29399679.5900 41236966.5800 44308394.2800 44227422.9700 37739020.0700 3_5-dihydroxy-3_4-dihydro-1_4-benzothiazine 10926.9000 40660.4250 25095.9600 21888.3060 1000.0000 1000.0000 1000.0000 11220.7200 2025064.2600 2342635.3410 2458583.5950 2070900.1050 3-hydroxyhexadecenoylcarnitine 35551800.2200 7644465.0750 3727492.5780 1573870.5840 2924912.7420 1408205.3040 1800800.3820 790724.7840 33399677.9400 6812434.4100 2338611.9330 1834532.7450 3-hydroxy-isovaleryl carnitine 1553620.6830 1949021.8440 2052493.1640 1802106.0780 3486712.0800 3531473.1750 3252215.1960 3173377.9800 3781193.3070 4311661.9740 4549365.5100 3964632.9240 3-methyl-2-oxopentanoate/4-methyl-2-oxopentanoate(ketoleucine) 39246216.0500 41828700.6700 48945377.5500 40357967.6500 48766318.1300 44934860.0600 52087101.0800 48196914.9800 46488197.9500 49034910.7600 51369511.2200 45418461.4600 3-Ureidoisobutyrate/Glycylsarcosine 5368222574.0000 5435633322.0000 6893191157.0000 6015052429.0000 5966201058.0000 5774518749.0000 6510456633.0000 5835295185.0000 4820913336.0000 4809204677.0000 5021927296.0000 4259468370.0000 4alpha-5-epoxy-8alpha-hydroperoxytocopherone/7-8-epoxy-8alpha-hydroperoxytocopherone 1000.0000 25218.6810 1000.0000 33528.1980 62488.1340 1000.0000 1000.0000 1000.0000 358378.3410 639346.6140 363403.7460 410069.3880 4-hydroperoxy-2-nonenal 2472805.1400 2343260.9550 2137066.1100 2295381.7770 2033819.7420 2062507.3320 2120716.4130 1928387.5290 2013044.3610 1588672.0140 1517313.3990 1658648.1060 4-hydroxy-2-nonenal/3_4-epoxynonanal 7485038.5020 7471154.0670 6650620.9920 7771710.2490 7438163.1150 7350656.4300 7495493.7480 7665402.9630 7549535.0070 7885507.8900 7604551.4310 7656153.9090 4-Hydroxyphenylacetate/2-Hydroxyphenylacetate/3_4-Dihydroxyphenylacetaldehyde 5539103.1210 4686653.7690 5779358.3460 4985243.0340 4859666.0490 5016731.6310 6581183.9280 4927076.7990 8918905.1970 4449663.9330 4336479.8490 4569923.0970 4-nitrophenolate 2209860.6780 1667089.8150 2593985.8920 1537528.4010 1671430.9050 1326647.3190 1664768.6640 1684847.8800 2171310.9960 1692872.0010 2057399.5800 2363383.7430 5_6-dihydrothymine 31745938.2900 29506188.9200 44303365.5900 30928446.9800 33766486.5500 37994183.4400 45678595.6600 38881036.7000 89986673.3700 94443298.1100 89409436.7300 86549888.9500 5-Hydroxyisourate 997908.2130 933330.2130 1146381.4230 1440148.1340 1187227.5180 1316349.8970 1261550.3460 1631717.4990 285406.3980 334148.8170 346404.6720 303147.1410 5-methoxytryptophol 943024.7160 901530.9690 949178.5110 971909.4900 1028876.1690 1179628.3320 988950.5850 953083.6830 414622.1340 494896.5960 515579.0220 541989.5850 5-Methylthioadenosine 5245252.2570 6431149.9830 4216003.4190 4102989.7650 5395111.1040 6223230.5850 5609565.9840 6342957.2220 19344992.3300 25028162.6600 29730953.4600 24496998.2200 5-oxoproline/L-1-Pyrroline-3-hydroxy-5-carboxylate 7679580463.0000 8634019376.0000 10210762032.0000 8743875642.0000 8741699500.0000 8804605106.0000 9447473200.0000 8545726263.0000 6799362408.0000 7307722254.0000 7485333463.0000 6357393856.0000 5-Phospho-beta-D-ribosylamine 7709637.2640 8211106.1640 8488459.3800 9135303.7020 9039792.2010 8801394.0600 8445670.8480 8747646.5880 9329369.2470 9339847.2750 9460529.5140 8747821.9980 6-Phosphogluconic acid 1408238.1240 1733470.3200 1994038.0680 1823449.7220 2312614.7310 2271561.7980 2409743.3430 2091292.6080 387696.9240 550555.7220 505362.3720 345371.8980 8_11_14-Eicosatrienoic acid (DGLA) 33328981.1600 33572879.3900 35001227.8600 34688134.4900 15969346.5400 15883535.3100 17647658.0900 18596495.5300 1368515.1840 1455700.6620 1569889.9080 1032811.5450 9(10)-EpOME/12(13)-EpOME 4789545.9570 4578557.1030 6216086.2020 5755111.2540 2718494.7300 2630876.6490 2626144.7760 3090675.0330 516288.4650 365914.8630 500915.5770 303535.5600 9_10-hydroxyoctadec-12(Z)-enoate/12_13-hydroxyoctadec-9(Z)-enoate 1760812.8930 1668242.8560 1894132.8210 2010681.7710 1278049.1790 1451963.4240 1508954.0670 1633893.9720 1498733.5650 1172008.2030 1160540.4690 1192758.0960 acetamidopropanal 3565550253.0000 3618780098.0000 4304982718.0000 3675159519.0000 3835554595.0000 3641013812.0000 3979865899.0000 3506675308.0000 3078074159.0000 3118381333.0000 3075457401.0000 2642223938.0000 acetylcholine/4-(trimethylammonio)butanoate 10680319.0900 10596974.2500 10598573.0100 10068408.5200 18016245.6200 17163561.4800 17621388.1500 17887010.8400 45022467.6500 55192615.0300 52089589.1800 45953167.1800 adenine 24576727.6900 24295159.3500 35523183.8600 26436201.3100 23274719.4600 24288489.5200 26075588.4500 25642710.0700 12818215.2500 15666763.9800 15979647.1500 15320307.9900 adenosine 263381991.6000 286048700.1000 370339802.5000 334337048.2000 234776355.7000 249244367.1000 281921460.1000 304279968.6000 837418.2480 937374.5250 1279467.2910 982328.4570 adipic acid 2190387.5070 2100463.1490 1871671.4940 2045693.4900 2243007.1530 1927267.6980 3305945.9490 1890378.5520 2246401.6260 2176935.2220 1290149.5020 1776103.0770 ADP 644494842.7000 629998096.3000 819393920.4000 502236364.9000 992314023.1000 833711463.0000 1002226899.0000 669290372.2000 113723874.3000 126640722.8000 113947296.8000 102580857.5000 ADP-mannose/GDP-L-fucose/ADP alpha-D-glucoside 624383.5860 728308.4940 671777.3760 572805.4260 1744253.9910 1518458.9100 1874325.8700 1595917.4640 2230099.5090 2907462.3750 2284426.0590 1946212.2570 ADP-ribose 3886545.8310 3669176.3430 5873013.3540 4370601.9240 3361235.1030 3996998.1390 3330053.7780 3048654.7740 1716256.2060 1721064.7260 1990508.1120 1205364.6420 Adrenaline/L-Normetanephrine 617994.9990 804937.0530 543156.5310 759145.1580 664104.3060 731391.0570 841246.9500 735807.0840 501837.1410 472968.6450 485927.9130 391151.3970 adrenochrome/N-benzoylglycinate 12924587.0600 14035546.8000 18424651.7600 13902649.4100 19605331.4500 18188135.6000 19695841.9400 17853938.4300 30090118.8500 33148376.3600 33943659.4400 29698834.3800 alpha-D-glucose 2773194096.0000 3016483691.0000 3742684201.0000 3226946909.0000 3129840667.0000 3045160785.0000 3343057702.0000 3094390751.0000 2385516235.0000 2492362706.0000 2509849734.0000 2225000527.0000 AMP 12325914977.0000 13417182065.0000 15728307651.0000 13298779263.0000 13460373913.0000 12751999934.0000 13908283362.0000 13587107324.0000 24597432.8400 33912580.8700 34188256.0400 34013020.1100 arachidonic acid 65433892.9000 64741009.5200 72027467.2600 66855593.7700 31266362.8600 31109382.0500 32867524.5000 32754178.8200 7933085.7840 7765325.4960 7944687.2760 6026735.3220 arginine 1560868704.0000 1554466350.0000 1632472734.0000 1570422375.0000 1592317476.0000 1725968951.0000 1713203911.0000 1685900630.0000 1408084814.0000 1396310461.0000 1452699636.0000 1289702769.0000 aspartate 667506399.2000 749014749.2000 739814097.2000 718523842.4000 1069763603.0000 1011724213.0000 990690808.3000 1023350881.0000 1076334122.0000 1220714622.0000 1229795074.0000 1081694093.0000 ATP 183081958.5000 198326532.8000 267730408.7000 180673583.3000 371484120.8000 373849230.6000 406406997.8000 223958010.5000 184772891.5000 166731106.4000 149243388.0000 134983758.8000 Azelaic acid 4735154.5980 3893161.4190 2427466.5060 4314205.0500 4752480.7530 3718185.2880 4522007.1060 4299722.6370 2265851.6790 1859553.6810 1711423.0170 1768475.2200 benzoate 42052015.5100 43466502.2000 54030138.1700 44754479.9900 46600576.4800 42954957.3300 47960616.8700 41454542.0600 29825368.2700 28401079.9700 28115018.8700 23463352.1800 beta-1-4-mannose-N-acetylglucosamine 887196.7920 800967.4200 555216.1380 755717.7420 1335662.3040 1347091.6020 1216035.1500 1332262.9950 2556924.5910 2897145.4410 2316200.1690 2166479.8560 beta-carboline 140629.4370 214457.8740 281050.4400 211092.0120 179676.2040 209301.4560 229487.2290 235458.2790 306990.5640 297064.8690 315253.9650 298860.6420 beta-D-Fructose 1_6-bisphosphate 75073096.6900 83414766.3200 53670523.4100 84225797.9700 131168566.2000 104512874.6000 96026004.3600 106760499.6000 13730936.6000 20019024.4900 20268714.9800 17455010.5100 bilirubin 1000.0000 1197.1680 1000.0000 1000.0000 97005.1290 81422.7060 89781.5880 162398.9580 122802.5160 125668.7400 131636.0640 116793.2400 butyryl carnitine 2432359.0110 2244179.7090 2257962.9450 1894102.0380 2725792.1970 3077303.0460 2228593.3470 2700196.7640 25431819.2600 30489030.2800 29673957.2700 25761194.8100 C18H32O4(3) 1327660.2510 1479884.0940 1843184.8080 1826947.3980 1043173.0800 1078043.7240 1562971.1880 1736908.1310 1549638.3510 1299085.6230 1333919.9130 1214997.2640 C20H28O2(7) 797055.3630 861531.5850 830492.9250 833617.1790 532428.6840 454974.0870 554073.8970 513860.0820 291884.7120 191949.9570 173867.1210 238403.9010 C20H30O2(4) 4057561.4190 4123423.8480 3731439.3930 3757534.5090 2270321.2380 1940255.0640 2836698.0090 2387628.1800 2006977.9500 1765447.3020 1804568.7210 1610942.5620 C20H30O(4) 1413936.9330 1288887.6870 1020870.0990 1073192.2980 1029401.6520 1047424.0140 901059.3030 1123193.2020 5818.6800 6124.9080 3024.7560 1000.0000 C20H32O3(12) 4282286.5350 4701358.4310 5405098.9890 4692126.7290 1452128.8800 1869561.1650 2221947.2520 2206572.8640 46640.2440 111629.8590 95646.0900 56894.4660 C27H44O3(5) 1519087.9530 589712.3070 508954.9770 160868.7180 477983.4780 242034.0510 325671.1350 404840.5830 1683599.3430 619557.3720 403243.9890 399531.4350 C4H6O3(3) 217354545.5000 237161776.4000 283292734.3000 242248406.8000 242245752.8000 233711958.2000 256900746.6000 237810725.5000 195207902.2000 201433647.2000 203445793.5000 175959660.4000 C4H9NO2(4) 2277779.4330 2358154.4070 2062934.8470 2592643.3620 2099532.0390 1796045.5230 2139548.0580 3447699.6060 3292777.0920 3179703.2340 2689468.0380 2606333.4090 C5H10O5(6) 68771500.0500 75663218.1500 90632383.2100 77963771.9100 75620594.0400 73159228.3200 80682030.7600 76927691.4000 59462409.4600 62275921.2400 61785928.5100 54482941.3900 C6H11NO3(4) 958277.6340 1075116.7650 913536.0690 663304.8360 1166522.4090 988215.1620 1352087.0940 1200881.5620 5117733.9780 5060046.9330 5368889.9640 4429677.0900 C6H12O6(5) 425934979.1000 442140664.1000 602015532.6000 464307779.9000 483446363.1000 467376572.8000 558662452.2000 489097866.1000 454606432.5000 470460090.1000 477088305.8000 426848364.8000 C9H13N5O3(4) 1799763.4590 1686246.4620 2321159.8920 1442595.9300 3871543.3650 3749653.3230 4011662.9910 3697756.7820 6916829.1990 9845169.2790 8791260.5670 7101993.3990 C9H8O3(3) 143726371.4000 147557327.1000 190628776.3000 156135193.1000 158921993.6000 147027185.1000 167508778.5000 144576123.1000 100497387.0000 98179515.3300 98965056.7000 83603720.9600 caprate 15060973.6000 13089363.4500 12555582.0900 12541705.5300 12762553.8700 13486341.9500 13287656.1000 13219277.2900 15609916.9400 14879940.1400 14305007.6500 14747705.1400 carnosine 107721.0360 150563.8080 119033.5290 142298.1570 218943.3870 220295.9670 367713.6480 222044.9910 491372.8260 588301.1370 588758.4060 550375.2120 CDP 277085.2080 105723.6000 588038.0490 84264.6390 307140.0540 546835.5000 738905.5350 594698.2140 1178950.2270 1188408.5970 915744.7290 999851.3700 CDPcholine 6428918.6220 5507437.9260 5330987.7300 4896199.6800 9941979.3300 9355366.9080 9788144.8710 10189438.3900 773744.2260 676614.3600 679891.3410 717497.8500 CDP-ethanolamine 4182984.5580 3737927.3040 3876602.9190 3100976.7000 6064024.8000 5951906.7120 5975882.4120 6362244.5820 7444777.1100 7014362.8050 6507319.0230 7047004.9080 choline phosphate 496482677.7000 462270460.5000 467608935.5000 413779720.3000 848210035.2000 788063540.7000 777157818.6000 754961418.4000 1870837827.0000 2167015737.0000 2034892066.0000 1930923615.0000 cis-aconitate 2048872.8030 2038223.3700 2657909.8020 2189692.6950 3053085.9600 3149064.0810 3337021.2390 3154277.1300 5284530.5370 6252798.5340 6074838.2220 5590506.0270 citrate/isocitrate 272227423.6000 314401521.4000 358695031.2000 285884551.9000 389152962.5000 395667256.2000 421372531.1000 364945777.8000 656694367.9000 824404963.2000 797006069.6000 706739738.9000 citr_L[e] 1891527.1770 1627727.4300 2555280.3150 2062224.8940 2454349.8900 2483736.3600 3140785.2030 3060253.0590 1274452.8240 1148992.9890 1113345.7920 1113852.3690 clupanodonic acid/docosa-4_7_10_13_16-pentaenoic acid 59637406.2500 58356615.3600 64574099.7300 62367127.5000 26913146.9100 26852019.9200 30111161.4300 30904318.3700 2700565.9230 2416162.1460 2715578.9100 1997025.0660 CMP 923469.9960 898627.5720 1597031.5860 1228708.7580 826707.3360 706757.0490 956922.8400 949118.0580 573033.0270 536088.2040 534792.5490 515159.4360 CMP-2-aminoethylphosphonate 666923.9400 480072.1260 545179.3920 458819.2200 943969.7040 942701.3400 829035.9030 976850.4420 3930693.9000 3766689.7770 3907852.8240 3880145.9070 CMP-N-acetyl-beta-neuraminate 280373.1960 181464.5160 268952.9430 222224.8740 471097.8750 525748.2780 377728.1430 534288.3690 3078377.3640 3140977.1520 2996745.6930 3109950.1230 CMP-N-trimethyl-2-aminoethylphosphonate 418003.2300 385007.0700 467204.6070 310103.8260 812626.7700 679326.2280 762372.6510 670159.2300 828798.9600 845135.2020 824943.1200 979354.4220 coumarin 19997226.0500 20243221.2300 25931875.5200 21732361.8200 22143996.4900 20815526.6700 23431743.8600 20237071.1300 14382122.6000 13587675.3000 13545705.2800 11139833.6800 creatinine 2976736.0350 3311068.3710 15142550.8500 2731351.7490 3435135.6810 3297247.1280 3506475.3270 5198902.1250 13985406.3000 16114899.2600 18597074.5900 18173826.1200 CTP 1791194.7900 2194644.6150 2639199.4980 2236461.3450 3164713.1460 2933087.4390 3736837.9890 2906713.2450 7202766.7020 6360881.0970 5461543.2510 4868940.8130 Cystine 582210160.5000 572056359.8000 657968292.0000 617961475.6000 618532906.4000 676667062.0000 685375569.8000 586124226.0000 227123189.7000 200134178.6000 200506816.9000 161664673.4000 cytidine 2221575.7170 2203074.2400 2039050.9830 2096544.9300 3397043.3430 2924247.2310 2649552.5370 2629359.9930 5079056.8740 5413954.5630 5702477.7930 4680360.5640 cytosine 11974997.4100 9882069.7230 9892604.4360 8322892.9350 13153208.2500 9711043.5330 10590625.5800 8495353.8180 38787773.3100 37539956.0100 34460950.5500 42329021.2700 dCTP 1000.0000 1000.0000 1000.0000 28735.7520 1000.0000 35315.7180 31330.3920 1000.0000 362344.3470 394646.0130 268225.5330 300973.1520 Deoxyinosine 349453.6530 282573.5520 105300.5670 217212.3060 356575.7910 260302.6680 212070.0450 166331.1180 106696.4940 141973.4340 132838.0410 97349.3130 Deoxyuridine 174502.5870 151221.3660 221682.2040 167759.5830 191083.1430 182489.3940 161215.6110 164796.2460 264766.2090 300583.7460 322932.3690 270691.5540 D-Erythrose 4-phosphate 1761262.1520 1629344.2650 1829158.4430 1383511.0110 2172140.8050 2129693.4390 2477258.5320 2307539.6070 219161.1180 261334.5120 458439.1500 437750.5350 D-Glucosamine 89646447.7100 95973832.6800 101119771.0000 67355981.1400 94198752.0100 73411913.7900 76379901.8600 70987111.1800 89625851.3000 76818385.8700 72270881.2900 51623180.0800 D-Glucosamine 6-phosphate 1757804.9310 1571811.5940 1737711.8040 1456450.9470 2737990.6020 2611434.9690 2989384.2660 2605331.2620 4823631.5100 5563050.1890 4950344.8620 4870104.2760 D-glycerate 8291439.0690 8954987.1180 9082648.1550 9798073.5780 15771155.4800 15676065.7600 17985004.2100 18680983.2000 627639.6240 992703.3630 846785.4540 942653.5590 D-Glycerate 3-phosphate/D-Glycerate 2-phosphate 174581601.4000 178883838.1000 157956954.2000 146283956.6000 334187908.3000 303516251.0000 325543473.1000 294494090.3000 9449754.9990 13885725.2700 14432352.9400 13408972.4600 Dihydroxyacetone phosphate 228914693.2000 218925962.8000 304594041.6000 277185296.5000 215538737.0000 210492766.5000 206961733.2000 222026442.7000 2815095.6180 3561942.3030 3568500.7500 3242859.1920 Diphosphate 1689554406.0000 1739339371.0000 609620086.7000 1726844841.0000 1501437013.0000 1016038493.0000 556587451.7000 999018097.9000 696606303.7000 719506802.6000 722664086.3000 652196863.9000 docosahexaenoate(DHA) 51026360.0800 52296795.8700 59495500.6600 55840346.9500 23876373.8300 23675781.2000 26084863.9900 26594737.1800 3498750.5100 3530073.9780 3740548.6650 2435918.2290 dopaminochrome 640456.7010 737687.9100 888175.1400 931963.0230 740493.1560 860429.6100 718383.0000 876721.5690 1210028.0790 1236926.4510 1325317.1370 1097520.7230 dUMP 262804.5930 91320.6120 1000.0000 1000.0000 149232.6120 329795.7300 316680.2580 243101.9220 818053.1700 1080143.3880 963805.0290 751934.8170 Eicosenoic acid 28251514.7100 25788926.0400 24588866.6600 25623935.7700 17529377.1700 16979227.5300 19899240.7500 19310247.4700 1437714.8010 1064017.8570 1152594.5310 1066132.8450 Elaidic carnitine/Vaccenyl carnitine 3988831.1430 4901940.1050 4508192.4270 4175968.2930 8551491.1590 7642793.2260 8290716.2940 9147459.0180 3171284.0460 3698849.2410 3533011.6620 2597113.4460 Folate 3283677.6120 3261181.9950 4095149.7390 2977076.9400 3798269.4180 3737567.8620 4026331.7670 3404727.8430 9415788.6390 7755685.8480 8925382.9620 6451573.3860 fumarate 59946240.2800 63249432.2800 62622657.1500 55470124.4200 91899969.3800 83612491.1400 88781946.3800 86615512.7200 57512078.3900 69490202.3100 67233842.7700 60600735.8900 G6P/F6P 142320375.2000 145067672.1000 179193844.0000 143096681.2000 161191277.8000 155049747.9000 183664924.6000 160842841.9000 16972774.4600 18840828.5900 17966031.6700 16397703.0600 gama-L-glutamyl-L-alpha-aminobutyrate 566564.5530 607480.9200 1229794.4940 578414.1120 682561.9980 737390.1510 1238875.0500 889875.7920 1172224.2570 1490048.2530 1630606.7910 1079488.4760 GDP 6737880.7380 4790846.0100 7334528.8650 4515367.4040 6764958.6630 6940804.9020 7797233.0910 6244691.4300 2556642.5880 2879384.8770 2650258.4070 2381222.2800 GDP-D-mannose 2099197.2540 1902046.2240 2048272.8840 1566242.6940 3706101.5580 3738003.3300 4186867.3980 3488028.4740 1482881.5620 1638822.0300 1323964.0980 1215378.5790 glutathione 2663733.7470 2417318.3970 2496548.1120 2643774.5700 3661726.8810 4084795.3200 3515973.2550 3545231.2350 80353365.8100 89569282.3000 89439030.5000 75399345.6200 Glycerol 3-phosphate 8016180.1200 9953246.5770 9296328.6870 9880870.0980 11568488.6400 11135249.8500 10713501.6300 12620423.2400 37150353.5200 41272135.3500 36224575.0200 30121246.9500 glycine 29514720.8400 26766004.3700 34574658.5100 28763740.3000 39617735.6000 35902952.1800 34107794.1400 31580341.5400 30380410.2500 31990846.4900 30727387.5600 39493035.6500 Glycyl-phenylalanine 144331.4490 140639.4990 232898.5860 135950.0490 197425.0710 215917.0260 172911.4800 209488.9260 93981.0690 146103.4080 68999.6970 149318.2320 GMP 4804111.6050 4857217.2300 8461894.0740 5329631.7540 4145457.5490 4756572.3630 6089066.1330 5332398.6210 1401680.2200 1494279.2250 1594625.6580 1496233.7160 GSSG 4349958.6990 3587687.1990 3130050.0450 3318358.9170 6719987.2860 6992905.5480 6951956.2470 7817327.5650 50044469.5700 55042653.5000 49262989.4900 52467406.5400 GTP 5610875.9880 5822301.0330 6644065.8960 5551316.5770 8317127.2110 7220610.5250 7595529.7380 6398646.9510 8474372.5440 6975424.3560 6227391.0540 5989857.8100 Guanine 555361.6380 579206.2740 665749.1070 655866.1440 867963.7920 818534.1450 869876.2770 871849.1580 398712.1230 528943.5750 528809.0760 509566.0950 gulonate 23836340.7200 27608984.7400 26908309.5300 24738984.5000 40323003.1900 34472073.2000 34187051.5000 35750522.8500 46908632.0600 57277901.8500 60010932.2200 47841989.1400 heptadecanoyl carnitine 126051.2760 120876.6540 107976.9600 136321.1580 238767.0690 196639.9320 232794.9210 255518.2260 145917.9420 171669.6420 128439.8790 128942.6070 Hexadecanedioic acid 1549403.0700 817906.8180 1249472.3190 1182429.5130 358899.9000 488579.1210 631256.0730 1467373.0080 1983674.0070 1549148.0760 1586337.9120 1481803.3860 Hypotaurine 200062.6470 296678.0790 169769.7120 177855.1470 255483.5760 296590.6080 270147.8160 585200.0760 5676034.5840 6139630.4760 6648852.9480 5458358.3430 Hypoxanthine 84854014.7100 91976784.2600 152969431.9000 132692116.1000 55615503.7700 59284643.1700 73988111.5700 79960456.3200 843691.9860 952862.5320 1017209.9010 833477.3040 IMP 1093641889.0000 1066575528.0000 1552637034.0000 1234163991.0000 754771588.2000 750980300.4000 884159780.7000 898065397.3000 803432.7180 1569292.2900 1592556.4500 2204714.7240 indole-3-acetate/(5-hydroxyindol-3-yl)acetaldehyde 659037663.9000 672470679.9000 845299795.2000 710445133.4000 747347524.8000 667816072.9000 731800238.9000 683236854.7000 298024774.8000 296680164.1000 326503734.7000 284097856.8000 inosine 19960824.7100 20127503.7700 23034301.5400 26747646.0800 14572387.4500 14400563.5500 16357522.1300 19049870.2300 374867.6820 416102.1660 496969.9410 509615.7630 itaconate/Mesaconate 9870681.8730 10461087.9100 12526440.2100 9577528.7340 14473091.5100 13205781.3500 14210551.9700 13456376.0700 23906299.6400 25676540.3700 24758730.2800 21447938.5100 L-4-hydroxyglutamate semialdehyde 1086086118.0000 1191124251.0000 1272236725.0000 1215647891.0000 1388990144.0000 1284203341.0000 1305965885.0000 1397354287.0000 2117597124.0000 2387685213.0000 2421130896.0000 2091356212.0000 lactate 1937377636.0000 1908217390.0000 2289717893.0000 1957872067.0000 2308988241.0000 2097595717.0000 2169015163.0000 2059276758.0000 1208540599.0000 1168972593.0000 1176054400.0000 1101564293.0000 L-alanine 10695317.2600 9886540.1400 10249695.5100 9036732.7470 13365106.9800 14742145.3500 12987356.7900 12675753.7100 13434941.5100 14846909.5900 13948595.5800 12557949.8000 L-Alanyl-L-leucine 326197.4340 189080.8560 247388.9550 284894.6550 519651.9600 558056.1120 487871.6490 417879.7890 1408128.3570 1767038.9700 1537722.4890 1498064.3700 L-asparagine 767941761.9000 776701550.3000 933790592.4000 864216113.3000 815961309.2000 819913520.5000 860437516.0000 809549769.3000 658534558.3000 689887583.9000 675333646.7000 608493711.7000 laurate 15190176.7100 14568847.3800 12987660.9700 14661776.1800 14579164.1100 15101965.9900 14260372.6400 14993687.8100 15573895.5000 16488203.1000 15464478.4900 15096771.1300 L-cysteate 16450551.7100 16015436.2000 16705534.4900 14991093.0700 12433336.5600 11151472.6800 10300970.9000 9702613.1880 34475488.6000 40782381.4300 40600336.8500 35470167.4600 L-cysteine 322190.9040 732023.4720 297874.8420 289851.6120 64577.2380 28506.7260 18238.0770 1000.0000 3105186.9750 6046381.3980 7775944.2480 5510052.6000 L-cysteinylglycine 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 244768.9320 468047.1780 463049.6640 318595.1850 L-erythrulose 263766865.6000 282172697.6000 347130180.9000 294194070.3000 291021836.3000 284567387.1000 313084054.2000 286463613.9000 224439771.0000 230271223.2000 234114858.4000 204074964.4000 L-glutamate 1026217378.0000 1125877864.0000 1160014308.0000 1152382907.0000 1309340549.0000 1190838660.0000 1184638643.0000 1308130697.0000 1952509655.0000 2220868961.0000 2251313280.0000 1939846006.0000 L-glutamine 5354803917.0000 5422298106.0000 6893427319.0000 5995713146.0000 5949503770.0000 5756787971.0000 6496559937.0000 5819260698.0000 4804149134.0000 4800672365.0000 5014780713.0000 4254432617.0000 L-histidine 482534988.4000 497256975.9000 661733735.7000 582049685.8000 534902954.8000 701075871.7000 673650353.9000 643684716.8000 573491846.0000 601503349.5000 572581829.7000 572104856.4000 L-Iditol/D-glucitol/galactitol 36125412.1800 16961002.1100 20561395.6400 17155295.9800 20607374.9500 19327828.0200 23526262.2600 19182197.2600 1076311.9770 1744066.1580 1117141.7430 1519061.9910 linoleic acid/linoelaidic acid (all trans C18:2)/octadecadienoate (n-C18:2) 191962235.7000 186532996.3000 213389871.6000 208483606.2000 118109320.7000 117392864.9000 140766214.9000 144996590.8000 7773964.1520 7035544.1160 9321043.2360 6441043.7160 Linoleyl carnitine/Linoelaidyl carnitine 404147.2080 447579.5610 422106.7770 343561.7790 648587.5830 522094.3800 655455.7080 731937.0810 125348.5200 85079.2800 85907.0730 58861.7070 L-isoleucine/L-leucine 7573467653.0000 8019294743.0000 9576098220.0000 8477693185.0000 8315911121.0000 8301637122.0000 9024023763.0000 8396897368.0000 6927205232.0000 7249486509.0000 7518725117.0000 6462754070.0000 L-kynurenine/Formyl-5-hydroxykynurenamine 1172907.3690 1077546.6960 1796616.1860 1172221.1910 769295.8890 980843.3010 684772.7550 706430.2050 1856573.0040 1956045.7410 1849400.1630 1454217.5430 L-methionine 793495168.8000 863654110.7000 1223999554.0000 974571691.0000 974009590.9000 899642722.1000 1064890968.0000 939100055.3000 759949047.7000 742070373.5000 737879328.1000 651551423.4000 L-palmitoylcarnitine 5035229.1240 5217869.6190 4711890.8940 4416245.2590 10977432.3600 9611313.7380 10710854.2200 11242935.1100 5952041.3760 6480854.2800 6741506.0640 5283862.8480 L-phenylalanine 3083649608.0000 3085684684.0000 3524881633.0000 3268403217.0000 3137869913.0000 3220617823.0000 3174234774.0000 3103746984.0000 2879620327.0000 3014340263.0000 3077932987.0000 2574066629.0000 L-proline 3565550253.0000 3618780098.0000 4304982718.0000 3675159519.0000 3835554595.0000 3641013812.0000 3979865899.0000 3506675308.0000 3078074159.0000 3118381333.0000 3075457401.0000 2642223938.0000 L-serine 188355565.3000 185956328.3000 215389078.4000 206355990.6000 189081604.2000 189349354.6000 202836660.5000 191861821.6000 151760638.1000 155536147.0000 158079260.5000 144834262.8000 L-threonine 268732117.0000 260590692.0000 346881694.4000 301514431.6000 272348550.5000 279067894.3000 317906757.8000 295623559.9000 226401293.0000 237415420.6000 235480653.4000 206697288.6000 L-tryptophan 329537608.2000 385457101.0000 503002345.4000 404042640.1000 400467851.9000 400901961.9000 457220288.3000 407111561.6000 297604307.4000 320054021.6000 329072574.0000 280813865.7000 L-tyrosine 951131007.9000 989964687.5000 1251911423.0000 1054527269.0000 1067110391.0000 995878494.9000 1114285153.0000 980007175.0000 684704326.0000 680029750.9000 685730363.7000 581658423.2000 L-xylonate/L-lyxonate 4616217.9870 4723442.9340 4237572.4920 4094647.3440 5733787.2360 6091462.2390 5978586.1230 5948478.3420 14267951.2600 14874726.4600 14577216.5300 13823295.9200 malate(2-) 398031799.3000 454398678.2000 425481235.1000 387067277.8000 605181295.8000 523840821.2000 574589908.5000 587222506.3000 337184389.7000 434270786.1000 435313562.5000 398021924.3000 margarate 31798811.6400 26660319.9800 24833874.7500 26126063.7500 21180568.6600 20067292.7000 22430877.3600 21760393.4900 5199876.1470 4589622.7170 4452640.5420 4345094.3520 Methionine sulfoxide 18562633.5900 17268994.7600 23728409.2200 19450893.4000 17513739.9200 18819770.0900 20113059.8900 18395935.0600 15478977.7500 14752118.6300 15014812.4400 12878038.7500 myo-inositol 396220481.5000 413254266.0000 555774011.1000 428346940.6000 442970104.1000 434840976.4000 510757701.9000 455787524.8000 422119962.4000 431536027.8000 442328762.8000 395891074.6000 myristate 243449309.7000 240979895.3000 250811527.8000 243972230.4000 209402000.2000 216090675.8000 242978713.2000 242419294.5000 50479224.8700 49461413.3700 46925772.0800 45542183.3400 N1-(5-Phospho-D-ribosyl)glycinamide 2896163.1660 2931624.7440 3019786.0530 2453390.5920 3587740.2720 3375134.8740 3280465.5330 3043544.3430 5533734.3510 6797412.6870 6664643.4390 5785482.7260 N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide 2367621.3450 2518778.2440 2728022.6340 1415516.9100 5418096.2430 5436162.8280 6010987.5000 5390688.4740 116377.5990 280595.8800 319665.2340 152858.4960 N6N6N6-Trimethyl-L-lysine 3494434.9590 3155873.7810 2555768.5620 2772124.1850 4689655.6020 5557569.3120 4942385.2620 5519387.3160 12378718.8100 12495489.7800 11814779.8100 11623522.9200 N-acetyl-L-aspartate/2-Amino-3-oxoadipate 107909151.4000 115167527.5000 94519143.7700 84439716.4100 161399445.2000 140576699.4000 133379873.9000 137419177.2000 393632295.7000 429422726.1000 421314515.4000 398356529.9000 N-acetyl-L-cystathionine 250696.5660 313073.7540 617809.3110 369499.4400 457885.7880 286802.3160 423278.7150 415860.3720 636777.4380 977996.8800 584649.6690 545702.1030 N-acetyl-L-glutamate 4942193.0100 5007955.2990 4484282.3850 4245007.0290 6401123.0280 5198275.8540 6036614.5440 5069754.7620 11519432.9600 11505499.5300 10953185.0600 10501383.7600 N-Acetylmethionine 806355.2190 773305.4580 1041796.3230 797049.3090 421855.2600 286463.5950 424981.2090 485965.5330 1220934.8670 1226392.3770 1093564.1670 1346784.6930 N-acetylneuraminic acid 7107902.9640 7513275.6510 7212565.9020 6692518.8480 13868118.7100 11492081.6700 11259630.5000 11751961.6800 48974955.4900 46162386.5000 45831638.0200 38164498.7100 N-acetyl-seryl-aspartate 731207.4000 678192.7830 806500.2960 412706.5050 973054.5270 918361.8750 1144518.2760 1013438.9100 2792207.6700 3218232.5490 2811740.0640 2545232.1630 NAD+ 10195249.7700 8954386.6710 8206946.5980 8096332.4250 14731059.3100 13547497.5700 12883430.4900 13603300.4400 48180679.8500 47067384.1300 45087494.8500 43811756.3700 NADH 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 968236.0860 1095895.9080 909981.6570 660544.7640 NADP+ 1276229.5440 1358341.6920 1357181.2230 1160294.2800 2124527.2560 2110097.2500 2186493.4350 2009451.3540 2729922.5880 2729216.5230 2165541.7170 2115021.1380 N-Carbamoyl-L-aspartate 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 1000.0000 4057349.4900 4248308.9520 3813256.4070 3409017.5580 NeuNGc 72242.5650 87830.3100 1000.0000 75865.0680 202968.4500 282983.2770 54383.3580 206245.3800 1805191.6500 1952570.3970 1969156.2780 1946117.6640 N-Formimidoyl-L-glutamate 2738324.6670 2816727.5790 3410863.0440 2353777.9410 2546471.2080 2499269.8830 3142586.3220 2075390.5440 4165348.3830 4279929.5610 4096119.0360 3483177.2580 Nicotinamide 269999239.4000 298650197.6000 360552147.8000 301351378.6000 315610537.0000 297443272.5000 311720329.0000 304226725.9000 219895113.7000 249653900.1000 254291480.8000 222202736.8000 N-Methylethanolamine phosphate 2379126.6540 2301704.0430 2202503.0760 1743037.5300 3817167.2640 3839958.5730 3669923.5080 3800146.7520 9581341.3950 10712030.5500 10211126.0200 9580443.7680 NN-dimethylglycine 1349222.4300 1195413.8610 1219691.0310 1701810.7650 876794.8650 785311.6890 1188139.4640 2412158.8530 1526876.2110 1643139.6270 1011494.3550 1229127.6450 N(omega)-(L-Arginino)succinate 2198567.7480 2130658.5300 3010251.7950 1973506.4400 3864415.2150 4092872.7570 5760488.2860 4516625.6220 1020848.3730 1356247.4010 1364376.9930 1128965.1600 nonanoate 45451271.9500 37267610.1200 32576819.5600 37449724.2500 35386786.0200 37901669.0700 37891579.9500 35266437.7100 43905338.1500 42057606.2900 40927523.3300 41528046.9200 N-phosphocreatinate 12292103.8100 11974991.6700 12904496.3400 10622442.8600 18989169.2300 20439125.6400 19697881.9300 19447124.3500 155816099.7000 168318328.5000 164617973.5000 163757540.1000 O-acetylcarnitine 13209315.2500 13786308.2100 16431855.5300 13346858.1500 23009623.8400 22532876.1400 22814721.2900 20269843.8800 61757884.0800 79354790.5300 79327444.5800 61187513.0600 oleic acid/elaidate/trans-vaccenate 1835697751.0000 1766401754.0000 1856919010.0000 1821015143.0000 1346100960.0000 1342533777.0000 1565807894.0000 1606517463.0000 47053175.9800 41817597.6400 44364986.7900 38315096.0000 omega hydroxy hexadecanoate (n-C16:0) 10342897.2500 9310085.1870 11050099.6400 12664150.8600 7083173.2830 7725435.5310 8983611.5070 12301839.5100 7822979.8140 6721383.6150 7277469.6330 6840554.7060 O-Phospho-L-serine 764756.6880 768199.9440 612751.1400 444483.0360 1357365.6570 1576397.5410 1294781.4480 1214933.5680 477551.2560 700509.4950 760310.6400 646383.5430 Ornithine 3129067.0260 3862288.1730 5732192.5740 5005383.8850 4220235.7110 4138894.6350 4614014.3820 4512571.0980 953889.6210 1070341.3800 1186234.0860 836079.7680 palmitate 1768158968.0000 1566425044.0000 1505818045.0000 1562597050.0000 1324686868.0000 1293208504.0000 1446254812.0000 1399002767.0000 649786976.1000 591064003.1000 573772163.7000 531481686.1000 palmitoleate 471266599.8000 473279306.4000 517113559.5000 489930990.9000 362357866.5000 363641827.7000 419429946.4000 432207061.3000 14687796.4300 13594678.7600 13714842.8400 12618636.9500 pendtadenoyl carnitine 158582.9520 156334.5630 151232.0940 196460.9670 402782.1180 321311.1960 428881.7700 375883.7730 123189.8130 220043.9310 244204.7910 168606.7500 pentadecanoate 59207945.9400 55485301.9500 57664337.0900 55847208.4900 46871500.1700 46665130.8900 52880883.3500 52621098.1600 10041994.0600 9037219.5480 9454341.3510 9739884.7770 phenylacetaldehyde 2783450.3970 3004113.0750 3638926.5990 2962298.5020 3237000.6240 3183185.5620 3230749.0590 2887065.4530 2166329.7900 1910920.2360 2009134.1760 1446589.4100 phenylacetate/(4-hydroxyphenyl)acetaldehyde 152282740.2000 143325546.1000 133255389.0000 148559658.3000 140451772.0000 141422226.1000 140952852.3000 146367891.9000 155695734.4000 157137597.0000 159735421.0000 158886883.1000 Phosphodimethylethanolamine 11536822.8300 8672360.8440 10486616.8700 9758132.0490 20911454.3300 17045165.0500 22170415.6100 22199444.4500 45479391.8700 39963155.0500 47782733.9100 37618355.3500 Phosphoenolpyruvate 38930819.0300 38811867.4200 26067057.0700 32124194.6200 93980059.1700 79573490.3200 69403423.0600 69045398.1600 1976898.6900 2476358.2980 2406737.0700 2378616.5940 Propionic acid 14768721.8100 14010022.0000 15548556.3500 14350868.0200 14488438.6100 14646116.0300 14742950.8300 14610687.9400 14137849.4900 14200622.9600 14079250.3300 14122320.4800 propionyl-carnitine 13348215.9200 13766482.8900 27022992.7500 13957234.8800 27468407.3700 21808346.8200 36891813.2300 25078197.7400 31282445.1200 35060710.2200 29372181.3500 30015880.8700 Pyridoxal 1927156.5600 1753814.3400 2203174.7910 2190017.4840 1863973.2150 1808727.7260 1767908.4900 2095295.6940 2334883.2180 2245678.5780 2252060.7300 2011798.3260 Pyridoxine/Norepinephrine-1 739955601.6000 801249876.8000 1033463208.0000 813704322.6000 881321796.7000 804592383.6000 915627151.2000 840236336.2000 642553622.0000 674670001.0000 702930310.3000 617820686.8000 pyruvate 41383069.4300 48215426.0000 69868969.8400 52256797.6200 66556989.4100 66968607.0000 78007282.5700 72943124.9300 13121348.9800 10192260.6900 9503850.3210 11129767.3000 (R)-2-hydroxy-4-methylpentanoate 611785.4400 807719.6340 613531.9530 561194.8230 593127.2340 638488.5480 587939.2440 630656.1630 621149.7210 576097.6200 561723.1680 570404.5230 (R)-carnitine 40155125.5400 40227271.3700 43238193.3000 35821554.7800 72066317.1500 69091349.8100 72488096.4200 65705454.5900 354647671.7000 374402371.7000 356244153.0000 359016923.7000 Riboflavin 10612408.1700 11590793.4200 16002636.8800 12096754.7900 13671010.4200 11393796.7700 14882561.8100 12390779.1100 3607905.1980 4095154.0680 5019772.2630 4056697.6110 ribose-phosphate 52247707.6000 51714034.0100 79554934.7100 63202924.8300 48402100.4500 52520790.1500 61717831.5500 59904753.1500 3095387.1840 3083514.7410 3389178.1710 3023885.0040 (R)-mevalonate 31381917.9000 32277826.8000 42013089.1700 35703434.8400 35530964.5700 33991503.4600 38249793.8800 34966162.2600 28166321.1100 28657340.9700 29628854.8900 24512115.4200 (R)-Pantothenate 114121557.8000 128845885.5000 158120192.0000 138054105.4000 137606316.4000 128487980.0000 137409274.5000 128786140.4000 65044156.9700 74883241.2700 82213399.7000 54433685.5000 S-Adenosyl-L-homocysteine 64706.1630 1000.0000 87177.2160 64597.8330 184061.4030 244274.8230 243094.7100 227395.8720 1044086.7750 1076812.8180 1351759.8180 625602.8190 (-)-Salsolinol/NN-dimethyldopaminequinone-1 7305954.0930 8185178.3820 9574211.5950 7937846.7600 8695258.0170 8222056.2090 9179877.1620 8975129.7180 7755613.1910 9376429.4790 9190861.7430 8223032.2440 sarcosine 90627.6630 150872.1420 178174.2480 130676.0340 174693.3570 70822.8420 64313.3280 153808.9560 585958.1580 709465.4460 596630.2860 626667.6900 (S)-dihydroorotate 131839.6590 120751.1550 221955.9450 173147.6910 151920.0300 132735.6240 158248.3500 226068.9990 451650.8700 415201.6650 438654.7980 309729.7230 sedoheptulose 1_7-bisphosphate 1966484.8800 2034042.6120 537919.0500 2110694.7840 3562465.3170 2236913.4690 1002417.4350 1838345.8200 83089.0710 105336.0360 145184.5200 37322.6880 Sedoheptulose 7-phosphate 4606268.0970 4786792.4550 5333895.1560 4054510.1490 5787366.1650 5538433.4460 6097501.2420 5960986.9830 2841707.6370 3544566.7380 3363319.8900 3097633.0950 sn-Glycero-3-phosphocholine 579629556.2000 570220260.4000 584268415.0000 569220366.0000 934994819.5000 834780128.0000 989800137.4000 918190873.5000 1887823113.0000 1903309404.0000 2009509902.0000 1657062902.0000 sphingosine/(2S)-1-hydroxy-3-oxooctadecan-2-aminium 1871091.1560 1705383.1530 2027453.8770 1545001.7400 1901066.1870 1611293.8230 2101955.5410 1847459.0760 2817512.7540 2629623.2460 3277665.7740 2424225.0780 stearate 345398180.2000 277146895.6000 252904296.2000 266785940.9000 252605291.2000 223868052.2000 247876005.7000 227150640.6000 217595178.7000 188015613.1000 184293975.7000 171974936.2000 succinate(2-) 164249755.2000 188546853.2000 179783284.9000 204650878.6000 267849915.9000 267833886.1000 254120975.1000 270534591.8000 126863271.5000 147835528.5000 146782943.7000 133617971.5000 succinyl carnitine 2480819.3220 3259172.9730 1434195.3660 1490100.6120 1655358.8880 846466.4160 1254965.2860 1296315.6420 2257718.2710 2293671.7380 2446969.3800 2221727.8440 Taurine 544898999.6000 569654102.7000 669097367.5000 606146507.9000 701074109.1000 735401035.0000 700768916.6000 703883821.2000 3085815098.0000 3329842562.0000 3268097711.0000 2925250719.0000 tetradecanoyl carnitine(myristoyl carnitine) 572895.9960 664867.3770 556437.1260 574818.3000 1160890.6380 1240725.2400 1256876.7420 1229361.8820 1259670.2640 1765570.2360 1806756.2610 1657721.6850 tetradecenoate (n-C14:1) 7152180.7530 7046621.1390 7518220.9170 6857837.8800 7059700.2720 7010011.2120 7804495.1010 7981590.8580 625962.4650 522648.1710 555435.7410 659747.0460 tetradecenoyl carnitine 14137463.2600 3217018.9200 1887440.1390 1065921.3780 1714573.4730 892175.7480 1281339.8040 812158.0110 13977565.0600 2885274.3120 1071361.4250 792739.1070 thiosulfate 1709064.0480 2353001.6100 3790978.2900 4135088.5860 4331649.4950 4149033.5400 4462358.6580 5466333.7440 5848229.9250 5641719.5520 6759501.3510 6703096.4130 Thymidine 351744.6570 254630.1000 213566.6460 137860.7280 438173.7990 225561.9780 234693.2910 198701.2020 276122.0850 287999.3940 308688.3990 240358.1790 thymine/imidazol-4-ylacetate 3643906.1910 2526723.1560 1926341.9220 1502549.0490 4776042.7020 2631641.8890 2673984.4440 1830593.2800 3054737.0190 3538726.0440 3590343.5610 2891164.4220 tiglyl carnitine 240876.6840 257841.9270 102979.2930 223210.7340 338635.9080 324389.3130 148342.3020 305517.3360 490950.0150 528745.6050 533849.5980 465346.5990 trans-Hexadec-2-enoyl carnitine 1489165.4130 1713200.7510 1544118.7020 1558985.5500 3268389.4980 2905602.4320 3232139.5230 3398424.0570 695970.3630 685070.7780 803079.8160 709101.5850 Trimethylamine N-oxide 243895.0200 232693.0380 445400.0520 308566.6500 90630.9120 208396.1040 295931.9310 258274.9410 664869.8430 545732.8890 586320.9000 510638.8770 UDP 14559838.3800 15585691.6200 16215069.7600 13229460.9400 22783048.1500 19053032.7500 21168953.4400 19191181.1700 16728718.0700 17789068.6000 15836941.3200 12937866.3000 UDP-alpha-D-xylose 180762.3900 397380.7440 40682.6100 136314.2460 1015328.8200 189308.3160 183338.9040 660766.6860 2380522.1970 2395631.9100 2234200.9560 2225763.3600 UDP-D-glucose/UDP-D-galactose 27439430.4100 24569761.6500 29151411.6500 22470781.7600 44009583.0800 44799010.3400 46636233.0900 44200695.0300 81501135.9700 86421217.8400 82762140.1100 77148640.4300 UDP-D-glucuronate 1598608.5480 1498049.2620 1899174.6780 1404810.2580 2775608.5560 2154421.4880 2773529.8260 2200257.5700 2504603.4090 2490526.1010 2291262.7050 1757433.3150 UDP-N-acetyl-alpha-D-glucosamine/UDP-N-acetyl-alpha-D-galactosamine 29175897.4200 29284228.4200 27766301.4700 23453696.9800 54591506.5000 50811982.1000 50006014.9500 49595542.3500 124967575.3000 122925079.7000 121594172.3000 101689930.6000 UMP 9899522.4270 9821155.9170 13217895.1900 9974464.6950 7316682.6630 8539369.2750 8875666.3110 8457051.4110 8499468.9510 9293969.5650 8017822.7850 5998458.1350 uracil 840114.9060 777554.1120 869807.7900 763020.3840 858110.7210 743606.8920 784092.2820 810304.3110 770968.0200 826584.8220 759465.3330 701456.6610 Ureidopropionic acid/Glycyl-glycine 762953355.3000 771427973.7000 929338664.2000 858838368.3000 810752859.9000 815565553.6000 854999708.7000 804669026.3000 652898213.4000 685761122.3000 671360452.5000 605033852.1000 uridine 596300.8890 589712.7450 758513.7960 599420.4690 955494.9900 730503.9420 810773.3670 747895.8180 912649.9920 973850.0820 988032.9030 875753.8260 UTP 21836270.5600 22049792.6600 25879190.6500 20450306.3400 38715235.4600 36142766.8000 40718225.0400 32151399.8600 52869111.4000 46067452.9500 39273949.8100 34227645.8800 Valine 496415893.6000 552931178.9000 670940846.5000 595525638.6000 580484324.3000 557946213.7000 637634088.4000 596685850.9000 391048761.9000 408746251.0000 415422204.9000 373789087.6000 w-hydroxydecanoicacid 1373793.9270 1296573.4980 1481668.8330 1521707.8170 1277800.5390 1368787.8750 1222695.4470 1295071.6680 1481103.9150 1481506.6620 1397281.9110 1401418.5060 Xanthine 12978571.7300 12619960.6300 16515296.7100 15011423.2000 14547074.5100 13265887.3400 14100452.1700 15479459.8100 2559906.8040 2954445.8460 2917857.6570 2425913.0010 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 11'-Carboxy-alpha-chromanol 53481451 13-carboxy-gama-tocopherol 53481453 1,3-diphosphoglycerate /2,3-diphosphoglycerate /(1,3BPG or2,3BPG) C00236;C01159 15(S)-Hydroxyeicosatrienoic acid 5283145 2-aminomuconate 5280499 C02220 2-deoxycytidine 13711 C00881 2-deoxy-D-ribose 22833604 C01801 2-deoxy-D-ribose 5-phosphate/2-Deoxy-D-ribose 1-phosphate C00673;C00672 2-Hydroxyglutarate 439939 C02630 2-methylglutaconic acid 6368126 2-oxoglutarate(2-) 51 C00026 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 3-hydroxyhexadecenoylcarnitine 53481685 3-hydroxy-isovaleryl carnitine 3-methyl-2-oxopentanoate/4-methyl-2-oxopentanoate(ketoleucine) C03465??;C00233 3-Ureidoisobutyrate/Glycylsarcosine 160663 C05100 4alpha-5-epoxy-8alpha-hydroperoxytocopherone/7-8-epoxy-8alpha-hydroperoxytocopherone 4-hydroperoxy-2-nonenal 4-hydroxy-2-nonenal/3,4-epoxynonanal 5283344 4-Hydroxyphenylacetate/2-Hydroxyphenylacetate/3,4-Dihydroxyphenylacetaldehyde C00642;C05852;C04043 4-nitrophenolate 5,6-dihydrothymine 93556 C00906 5-Hydroxyisourate 250388 C11821 5-methoxytryptophol 12835 5-Methylthioadenosine 439176 C00170 5-oxoproline/L-1-Pyrroline-3-hydroxy-5-carboxylate C01879??;C04281 5-Phospho-beta-D-ribosylamine 439905 C03090 6-Phosphogluconic acid 91493 C00345 8,11,14-Eicosatrienoic acid (DGLA) 5280581 C03242 9(10)-EpOME/12(13)-EpOME C14825;C14826 9,10-hydroxyoctadec-12(Z)-enoate/12,13-hydroxyoctadec-9(Z)-enoate C14828;C14829 acetamidopropanal 5460495 C18170 acetylcholine/4-(trimethylammonio)butanoate C01996;C05543 adenine 190 C00147 adenosine 60961 C00212 adipic acid 196 C06104 ADP 6022 C00008 ADP-mannose/GDP-L-fucose/ADP alpha-D-glucoside C06192;C00325 ADP-ribose 192 C00301 Adrenaline/L-Normetanephrine C00788;C05589 adrenochrome/N-benzoylglycinate 5898 alpha-D-glucose 79025 C00267 AMP 6083 C00020 arachidonic acid 444899 C00219? arginine 6322 C00062 aspartate 5960 C00049 ATP 5957 C00002 Azelaic acid 2266 C08261 benzoate 243 C00180 beta-1-4-mannose-N-acetylglucosamine 53477853 beta-carboline 64961 C20157 beta-D-Fructose 1,6-bisphosphate 10267 C05378 bilirubin 5280352 C00486 butyryl carnitine 439829 C02862 C18H32O4(3) C20H28O2(7) C20H30O2(4) C20H30O(4) C20H32O3(12) C27H44O3(5) C4H6O3(3) C4H9NO2(4) C5H10O5(6) C6H11NO3(4) C6H12O6(5) C9H13N5O3(4) C9H8O3(3) caprate 2969 C01571 carnosine 439224 C00386 CDP 6132 C00112 CDPcholine 13804 C00307 CDP-ethanolamine 123727 C00570 choline phosphate 1014 C00588 cis-aconitate 643757 C00417 citrate/isocitrate C00158;C00311 citr_L[e] clupanodonic acid/docosa-4,7,10,13,16-pentaenoic acid 5497182 C16513 CMP 6131 C00055 CMP-2-aminoethylphosphonate 440754 C05673 CMP-N-acetyl-beta-neuraminate 3428 C00128 CMP-N-trimethyl-2-aminoethylphosphonate 440755 C05674 coumarin 323 C05851 creatinine 588 C00791 CTP 6176 C00063 Cystine 595 C00491?? cytidine 6175 C00475 cytosine 597 C00380 dCTP 65091 C00458 Deoxyinosine 65058 C05512 Deoxyuridine 13712 C00526 D-Erythrose 4-phosphate 122357 C00279 D-Glucosamine 439213 C00329 D-Glucosamine 6-phosphate 439217 C00352 D-glycerate 439194 C00258 D-Glycerate 3-phosphate/D-Glycerate 2-phosphate C00197;C00631 Dihydroxyacetone phosphate 668 C00111 Diphosphate 644102 C00013 docosahexaenoate(DHA) 445580 C06429 dopaminochrome dUMP 65063 C00365 Eicosenoic acid 5282768 C16526 Elaidic carnitine/Vaccenyl carnitine Folate 6037 C00504 fumarate 444972 C00122 G6P/F6P C00092;C05345 gama-L-glutamyl-L-alpha-aminobutyrate GDP 8977 C00035 GDP-D-mannose 18396 C00096 glutathione 124886 C00051 Glycerol 3-phosphate 439162 C00093 glycine 750 C00037 Glycyl-phenylalanine GMP 6804 C00144? GSSG 975 C00127 GTP 6830 C00044 Guanine 764 C00242 gulonate 152304 C00800 heptadecanoyl carnitine 53477803 Hexadecanedioic acid 10459 C19615 Hypotaurine 107812 C00519 Hypoxanthine 790 C00262 IMP 8582 C00130 indole-3-acetate/(5-hydroxyindol-3-yl)acetaldehyde C00954;C05634 inosine 6021 C00294 itaconate/Mesaconate C00490;C01732 L-4-hydroxyglutamate semialdehyde 8224 C05938? lactate 107689 C00186 L-alanine 5950 C00041 L-Alanyl-L-leucine L-asparagine 6267 C00152 laurate 3893 C02679 L-cysteate 25701 C00506 L-cysteine 5862 C00097 L-cysteinylglycine 439498 C01419 L-erythrulose 5460032 C02045 L-glutamate 33032 C00025 L-glutamine 5961 C00064 L-histidine 6274 C00135 L-Iditol/D-glucitol/galactitol linoleic acid/linoelaidic acid (all trans C18:2)/octadecadienoate (n-C18:2) 5280450 C01595 Linoleyl carnitine/Linoelaidyl carnitine L-isoleucine/L-leucine C00407;6106 L-kynurenine/Formyl-5-hydroxykynurenamine C00328;C05647 L-methionine 6137 C00073 L-palmitoylcarnitine 11953816 C02990 L-phenylalanine 6140 C00079 L-proline 145742 C00148 L-serine 5951 C00065 L-threonine 6288 C00188 L-tryptophan 6305 C00078 L-tyrosine 6057 C00082 L-xylonate/L-lyxonate C05411;C05412 malate(2-) 222656 C00149 margarate 10465 Methionine sulfoxide 847 myo-inositol C00137 myristate 11005 C06424 N1-(5-Phospho-D-ribosyl)glycinamide 160913 C03838 N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide C04376 N6N6N6-Trimethyl-L-lysine 440120 C03793 N-acetyl-L-aspartate/2-Amino-3-oxoadipate 65065 C01042 N-acetyl-L-cystathionine N-acetyl-L-glutamate 185 C00624 N-Acetylmethionine 6180 C02712 N-acetylneuraminic acid 445063 C19910 N-acetyl-seryl-aspartate NAD+ 5893 C00003 NADH 928 C00004 NADP+ 5886 C00006 N-Carbamoyl-L-aspartate 93072 C00438 NeuNGc 6239 C03410? N-Formimidoyl-L-glutamate 439233 C00439 Nicotinamide 936 C00153 N-Methylethanolamine phosphate C01210 NN-dimethylglycine 673 C01026 N(omega)-(L-Arginino)succinate 16950 C03406 nonanoate 8158 C01601 N-phosphocreatinate 587 C02305 O-acetylcarnitine 1 C02571 oleic acid/elaidate/trans-vaccenate C00712;C00712 omega hydroxy hexadecanoate (n-C16:0) 7058075 O-Phospho-L-serine 106 C01005 Ornithine 6262 C00077 palmitate 985 C00249 palmitoleate 445638 C08362 pendtadenoyl carnitine pentadecanoate 13849 C16537 phenylacetaldehyde 998 C00601 phenylacetate/(4-hydroxyphenyl)acetaldehyde C07086;C03765 Phosphodimethylethanolamine C13482 Phosphoenolpyruvate 1005 C00074 Propionic acid 1032 C00163 propionyl-carnitine 107738 C03017 Pyridoxal 1050 C00250 Pyridoxine/Norepinephrine-1 C00314 pyruvate 1060 C00022 (R)-2-hydroxy-4-methylpentanoate 439960 C03264 (R)-carnitine 2724480 C15025 Riboflavin 493570 C00255 ribose-phosphate 3417 C00117 (R)-mevalonate 439230 C00408 (R)-Pantothenate 988 C00864 S-Adenosyl-L-homocysteine 439155 C00021 (-)-Salsolinol/NN-dimethyldopaminequinone-1 91588 C09642 sarcosine 3513 C00213 (S)-dihydroorotate 439216 C00337 sedoheptulose 1,7-bisphosphate 164735 C00447 Sedoheptulose 7-phosphate C05382 sn-Glycero-3-phosphocholine 71920 C00670 sphingosine/(2S)-1-hydroxy-3-oxooctadecan-2-aminium 5353955 C00319 stearate 5281 C01530 succinate(2-) 1110 C00042 succinyl carnitine Taurine 1123 C00245 tetradecanoyl carnitine(myristoyl carnitine) 53477791 tetradecenoate (n-C14:1) tetradecenoyl carnitine 53481677 thiosulfate 1084 C00320 Thymidine 5789 C00214 thymine/imidazol-4-ylacetate 1135 C00178 tiglyl carnitine 22833596 trans-Hexadec-2-enoyl carnitine 53477817 Trimethylamine N-oxide 1145 C01104 UDP 6031 C00015 UDP-alpha-D-xylose 439179 C00190 UDP-D-glucose/UDP-D-galactose C00029;C00052 UDP-D-glucuronate 17473 C00167 UDP-N-acetyl-alpha-D-glucosamine/UDP-N-acetyl-alpha-D-galactosamine C00043 UMP 6030 C00105;C01368 uracil 1174 C00106 Ureidopropionic acid/Glycyl-glycine C02642;C02037 uridine 6029 C00299 UTP 6133 C00075 Valine 6287 C00183 w-hydroxydecanoicacid 26612 Xanthine 1188 C00385 METABOLITES_END #END