#METABOLOMICS WORKBENCH uchicagomito_20240510_163547 DATATRACK_ID:4831 STUDY_ID:ST003199 ANALYSIS_ID:AN005249 PROJECT_ID:PR001993 VERSION 1 CREATED_ON May 13, 2024, 8:55 am #PROJECT PR:PROJECT_TITLE Selective remodeling of the translatome underlies ketogenesis and diet PR:PROJECT_TITLE associated tumor growth PR:PROJECT_SUMMARY Fasting is associated with a range of health benefits, including increased PR:PROJECT_SUMMARY longevity, enhanced brain function, and improved metabolism. How fasting signals PR:PROJECT_SUMMARY elicit changes in the proteome to establish metabolic programs that underlie PR:PROJECT_SUMMARY lipid catabolism and the production of ketone bodies, an essential alternative PR:PROJECT_SUMMARY fuel of energy, remain poorly understood. Here we show that paradoxically, while PR:PROJECT_SUMMARY global translation is downregulated during fasting, hepatocytes selectively PR:PROJECT_SUMMARY remodel the translatome to sustain lipid metabolism and ketogenesis. We PR:PROJECT_SUMMARY discovered that phosphorylation of the major cap binding protein, eukaryotic PR:PROJECT_SUMMARY translation initiation factor (P-eIF4E), is induced during fasting. By employing PR:PROJECT_SUMMARY genome-wide unbiased polysome sequencing, we show that P-eIF4E is responsible PR:PROJECT_SUMMARY for controlling the translation of the entire ketogenesis pathway, including the PR:PROJECT_SUMMARY master regulator of fatty acid oxidation in the liver, peroxisome PR:PROJECT_SUMMARY proliferator-activated receptor alpha (PPAR-alpha). Importantly, P-eIF4E PR:PROJECT_SUMMARY regulates those mRNAs through a specific translation regulatory element within PR:PROJECT_SUMMARY their 5’ untranslated regions. Genetic inhibition of P-eIF4E interrupts PR:PROJECT_SUMMARY ketogenesis and fatty acid oxidation upon fasting. In addition, our findings PR:PROJECT_SUMMARY reveal a new signaling property of fatty acids (FAs) derived from adipose tissue PR:PROJECT_SUMMARY lipolysis, which are elevated during fasting. We uncovered that FAs bind and PR:PROJECT_SUMMARY induce AMPK kinase activity that in turn enhances the phosphorylation of the PR:PROJECT_SUMMARY kinase that phosphorylates eIF4E, the mitogen-activated protein PR:PROJECT_SUMMARY kinase-interacting kinase (MNK). The AMPK-MNK axis controls ketogenesis PR:PROJECT_SUMMARY revealing a new lipid-mediated kinase signaling pathway that links ketogenesis PR:PROJECT_SUMMARY to translation control. We further show that genetically inhibiting P-eIF4E also PR:PROJECT_SUMMARY impairs ketogenesis in response to a ketogenic diet. Certain types of cancers, PR:PROJECT_SUMMARY such as pancreatic cancers use ketone bodies as an energy source which may rely PR:PROJECT_SUMMARY on P-eIF4E suggesting a novel point of vulnerability. Our findings reveal that PR:PROJECT_SUMMARY upon a ketogenic diet, treatment with eFT508 (a clinic P-eIF4E inhibitor) PR:PROJECT_SUMMARY restrains pancreatic tumor growth in vivo. Importantly, restoring circulating PR:PROJECT_SUMMARY β-hydroxybutyrate (BHB) or overexpression of PPAR-alpha in tumor cells ablate PR:PROJECT_SUMMARY the effect of eFT508, demonstrating a systemic and tumor intrinsic role of PR:PROJECT_SUMMARY P-eIF4E during tumorigenesis in response to a ketogenic diet. Thus, our findings PR:PROJECT_SUMMARY unveil a novel fatty acid-induced signaling pathway that activates selective PR:PROJECT_SUMMARY translation, which underlies the rapid cellular response to fasting and PR:PROJECT_SUMMARY ketogenesis and provides a tailored diet intervention therapy for cancer. PR:INSTITUTE University of Chicago PR:LAST_NAME Shah PR:FIRST_NAME Hardik PR:ADDRESS 900 E 57th street PR:EMAIL hardikshah@uchicago.edu PR:PHONE 7738348830 #STUDY ST:STUDY_TITLE Metabolite profiling in the liver from fasted eIF4ES209A (S209A) mice compared ST:STUDY_TITLE to fasted wild type (WT) mice ST:STUDY_SUMMARY Fasting is associated with a range of health benefits, including increased ST:STUDY_SUMMARY longevity, enhanced brain function, and improved metabolism. How fasting signals ST:STUDY_SUMMARY elicit changes in the proteome to establish metabolic programs that underlie ST:STUDY_SUMMARY lipid catabolism and the production of ketone bodies, an essential alternative ST:STUDY_SUMMARY fuel of energy, remain poorly understood. Here we show that paradoxically, while ST:STUDY_SUMMARY global translation is downregulated during fasting, hepatocytes selectively ST:STUDY_SUMMARY remodel the translatome to sustain lipid metabolism and ketogenesis. We ST:STUDY_SUMMARY discovered that phosphorylation of the major cap binding protein, eukaryotic ST:STUDY_SUMMARY translation initiation factor (P-eIF4E), is induced during fasting. By employing ST:STUDY_SUMMARY genome-wide unbiased polysome sequencing, we show that P-eIF4E is responsible ST:STUDY_SUMMARY for controlling the translation of the entire ketogenesis pathway, including the ST:STUDY_SUMMARY master regulator of fatty acid oxidation in the liver, peroxisome ST:STUDY_SUMMARY proliferator-activated receptor alpha (PPAR-alpha). Importantly, P-eIF4E ST:STUDY_SUMMARY regulates those mRNAs through a specific translation regulatory element within ST:STUDY_SUMMARY their 5’ untranslated regions. Genetic inhibition of P-eIF4E interrupts ST:STUDY_SUMMARY ketogenesis and fatty acid oxidation upon fasting. In addition, our findings ST:STUDY_SUMMARY reveal a new signaling property of fatty acids (FAs) derived from adipose tissue ST:STUDY_SUMMARY lipolysis, which are elevated during fasting. We uncovered that FAs bind and ST:STUDY_SUMMARY induce AMPK kinase activity that in turn enhances the phosphorylation of the ST:STUDY_SUMMARY kinase that phosphorylates eIF4E, the mitogen-activated protein ST:STUDY_SUMMARY kinase-interacting kinase (MNK). The AMPK-MNK axis controls ketogenesis ST:STUDY_SUMMARY revealing a new lipid-mediated kinase signaling pathway that links ketogenesis ST:STUDY_SUMMARY to translation control. We further show that genetically inhibiting P-eIF4E also ST:STUDY_SUMMARY impairs ketogenesis in response to a ketogenic diet. Certain types of cancers, ST:STUDY_SUMMARY such as pancreatic cancers use ketone bodies as an energy source which may rely ST:STUDY_SUMMARY on P-eIF4E suggesting a novel point of vulnerability. Our findings reveal that ST:STUDY_SUMMARY upon a ketogenic diet, treatment with eFT508 (a clinic P-eIF4E inhibitor) ST:STUDY_SUMMARY restrains pancreatic tumor growth in vivo. Importantly, restoring circulating ST:STUDY_SUMMARY β-hydroxybutyrate (BHB) or overexpression of PPAR-alpha in tumor cells ablate ST:STUDY_SUMMARY the effect of eFT508, demonstrating a systemic and tumor intrinsic role of ST:STUDY_SUMMARY P-eIF4E during tumorigenesis in response to a ketogenic diet. Thus, our findings ST:STUDY_SUMMARY unveil a novel fatty acid-induced signaling pathway that activates selective ST:STUDY_SUMMARY translation, which underlies the rapid cellular response to fasting and ST:STUDY_SUMMARY ketogenesis and provides a tailored diet intervention therapy for cancer. ST:INSTITUTE University of Chicago ST:LAST_NAME Shah ST:FIRST_NAME Hardik ST:ADDRESS 900 E 57th street ST:EMAIL hardikshah@uchicago.edu ST:NUM_GROUPS 2 ST:PHONE 7738348830 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - S209A_01 Sample source:Liver | Genotype:S209A RAW_FILE_NAME(Raw file name)=S209A_01.mzML SUBJECT_SAMPLE_FACTORS - S209A_02 Sample source:Liver | Genotype:S209A RAW_FILE_NAME(Raw file name)=S209A_02.mzML SUBJECT_SAMPLE_FACTORS - S209A_04 Sample source:Liver | Genotype:S209A RAW_FILE_NAME(Raw file name)=S209A_04.mzML SUBJECT_SAMPLE_FACTORS - WT_01 Sample source:Liver | Genotype:wild type RAW_FILE_NAME(Raw file name)=WT_01.mzML SUBJECT_SAMPLE_FACTORS - WT_03 Sample source:Liver | Genotype:wild type RAW_FILE_NAME(Raw file name)=WT_03.mzML SUBJECT_SAMPLE_FACTORS - WT_05 Sample source:Liver | Genotype:wild type RAW_FILE_NAME(Raw file name)=WT_05.mzML #COLLECTION CO:COLLECTION_SUMMARY Food was removed from same-aged B6 wild-type mice or eIF4E_S209A/S209A mice for CO:COLLECTION_SUMMARY 24h. Then livers were isolated from 24h fasted mice. The largest lobe of each CO:COLLECTION_SUMMARY liver was snap-frozen using liquid nitrogen. CO:SAMPLE_TYPE Liver CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The polar metabolite profiling was performed on the snap-frozen liver tissue SP:SAMPLEPREP_SUMMARY ground to powder using a mortar and pestle on dry ice. The metabolites were SP:SAMPLEPREP_SUMMARY extracted using the ice-cold 4/4/2 acetonitrile/methanol/water (20µL solvent SP:SAMPLEPREP_SUMMARY per mg of tissue, LC-MS grade solvents), homogenized (Omni International, SP:SAMPLEPREP_SUMMARY TH115-PCR5H, stainless steel probe), vortexed and subjected 2 times- to SP:SAMPLEPREP_SUMMARY sonication for 4 minutes in ice-cold water bath, freeze in liquid nitrogen for 1 SP:SAMPLEPREP_SUMMARY minute, thaw on ice and subsequently vortex for 5 min at 2000 rpm and 4° C SP:SAMPLEPREP_SUMMARY using Thermomixer. Samples were incubated on ice for 20 minutes, centrifuged at SP:SAMPLEPREP_SUMMARY 20,000g for 20 minutes at 4°C and 500µL of supernatant from each sample was SP:SAMPLEPREP_SUMMARY dry down using the Genevac EZ-2.4 elite evaporator. The dry-down samples were SP:SAMPLEPREP_SUMMARY stored at -80°C until the analysis. On the day of the analysis, the samples SP:SAMPLEPREP_SUMMARY were re-suspended in 140 µL of 60/40 acetonitrile/water. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The chromatography separation was performed using Thermo Scientific Vanquish CH:CHROMATOGRAPHY_SUMMARY Horizon UHPLC system and iHILIC-(P) Classic (2.1x150 mm, 5 µm; part # CH:CHROMATOGRAPHY_SUMMARY 160.152.0520; HILICON AB) column.The mobile phase A(MPA) was 20 mM ammonium CH:CHROMATOGRAPHY_SUMMARY bicarbonate at pH 9.6, adjusted by ammonium hydroxide addition and MPB was CH:CHROMATOGRAPHY_SUMMARY acetonitrile. The column temperature, injection volume, and the flow rate were CH:CHROMATOGRAPHY_SUMMARY 40°C, 2 µL, and 0.2mL/minute, respectively. The chromatographic gradient was 0 CH:CHROMATOGRAPHY_SUMMARY minutes: 85% B, 0.5 minutes: 85% B, 18 minutes: 20% B, 20 minutes: 20% B, 20.5 CH:CHROMATOGRAPHY_SUMMARY minutes: 85% B and 28 minutes: 85% B. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME HILICON iHILIC-(P) Classic (150 x 2.1 mm, 5 um) CH:SOLVENT_A 100% Water 20 mM ammonium bicarbonate; ammonium hydroxide 0.2% CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT The chromatographic gradient was 0 minutes: 85% B, 0.5 minutes: 85% B, 18 CH:FLOW_GRADIENT minutes: 20% B, 20 minutes: 20% B, 20.5 minutes: 85% B and 28 minutes: 85% B CH:FLOW_RATE 0.2mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Scientific IQ-X tribrid MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The high-resolution Orbitrap IQ-X Tribrid mass spectrometer (Thermo Scientific) MS:MS_COMMENTS with a H-ESI probe operating in switch polarity was used to detect and quantify MS:MS_COMMENTS the metabolite levels.. MS parameters were as follows: Acquisition range of MS:MS_COMMENTS 70-1000 m/z at 60K resolution, spray voltage:3600V for positive ionization and MS:MS_COMMENTS 2800 for negative ionization modes, sheath gas: 35, auxiliary gas: 5, sweep gas: MS:MS_COMMENTS 1, ion transfer tube temperature: 250°C, vaporizer temperature: 350°C, AGC MS:MS_COMMENTS target: 100%, and a maximum injection time of 118 ms. AcquireX workflow was used MS:MS_COMMENTS to collect the MS/MS data in negative and positive separately using the assisted MS:MS_COMMENTS HCD collision energy 20,35,50,75,100 as well as targeted MS/MS with a defined MS:MS_COMMENTS retention time window for the in-house retention time database. Data acquisition MS:MS_COMMENTS was done using the Xcalibur software (Thermo Scientific) and data analysis was MS:MS_COMMENTS performed using Compound Discoverer 3.3 (± 5 ppm) & Tracefinder 5.1 software MS:MS_COMMENTS (Thermo Scientific). Metabolite identification was done by matching the MS:MS_COMMENTS retention time and MS/MS fragmentation to the in-house database generated using MS:MS_COMMENTS the commercially available reference standards. In the data table, the MS:MS_COMMENTS “RT+MS/MS” indicates the matching retention time & MS/MS, “RT”-indicates MS:MS_COMMENTS the only matching retention time and doesn’t have MS/MS while the MS/MS is for MS:MS_COMMENTS carnitine species identified based on the 85.0281 fragment. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS A.U. MS_METABOLITE_DATA_START Samples S209A_01 S209A_02 S209A_04 WT_01 WT_03 WT_05 Factors Sample source:Liver | Genotype:S209A Sample source:Liver | Genotype:S209A Sample source:Liver | Genotype:S209A Sample source:Liver | Genotype:wild type Sample source:Liver | Genotype:wild type Sample source:Liver | Genotype:wild type C14:1 Carnitine 10945251.32 28852686.78 49772576.18 19585405.3 21033262.93 14970979.81 C5:0-OH Carnitine 40024884.77 20451179.95 37478097.27 31068686.08 23740612.08 44285777.58 C20:0 Carnitine 3164743.481 933993.3801 1481077.989 2160329.197 2071714.229 2401762.008 C17:0 Carnitine 4598875.351 3303608.527 4513297.6 4466462.922 3878835.852 3229220.096 C15:0 Carnitine 2711620.855 3223515.545 4068138.41 2819725.132 2925871.092 1558338.369 C4:0-OH Carnitine 746417983 250143736.6 291301149.3 489742324.4 249858326 820144072.1 C8:0-Carnitine 7645111.774 12144414.91 18496701.24 15092864.05 11808288.57 19927375.74 C4:0 Carnitine 547134065.9 164698698.4 188441138.8 369601032.1 210830472.1 508759442.9 C18:3-OH Carnitine 1375766.085 2916057.653 4979145.949 1266719.892 2182803.924 935110.7486 C6:0-OH Carnitine_02 37964242.11 12175289.64 24431657.46 18932313.52 8072104.732 27221383.29 C6:0-OH Carnitine_01 15102402.65 3266286.737 5028558.805 5535953.296 3427826.518 11156852.64 C12:1-OH Carnitine 1450625.039 3909944.155 6612784.771 2611140.038 2987797.375 1829539.796 C20:2 Carnitine 24940309.56 12867612.02 16242595.22 23241078.49 15870636.51 20248199.16 C3:0 Carnitine 839058672.9 209616156.5 296068129.1 504594724.7 243427666.7 741595642.9 C6:0 Carnitine 59860076.84 28784544.23 40967727.31 44552521.08 28220781.4 65456472.11 C20:1 Carnitine 24940309.56 13519956.96 16615076.89 24033217.79 15745185.63 21308973.78 C5:0 Carnitine 164122147.6 34491323.05 46806578.02 125794128.8 57822101.15 154858892.2 C18:0-Carnitine 63107364.84 32705310.62 46693667.14 49486139.19 49771196.73 51950514.84 C12:1 Carnitine 5329101.247 11769473.54 21060002.23 6448307.545 7264543.488 5103191.957 C18:1 Carnitine 122274652.2 111793849.7 160172900.4 137849703.6 109802835.5 107057328.4 C18:3 Carnitine 7780091.342 11978920.71 18781206.44 9007309.835 9063809.712 6964670.929 C14:0-OH Carnitine 3349009.653 6641614.984 13294080.81 4048543.748 6183383.801 3272137.531 C18:2 Carnitine 89397875.92 109963651.9 189137114.6 118983523.3 109956623.2 90571214.01 C20:4 Carnitine 32822306.09 27704364.71 55834850.05 50999442.87 54698002.27 33534323.73 C14:1-OH Carnitine 3740440.442 10299236.67 21371621.34 6315495.858 8753878.906 4047542.428 C14:2-OH Carnitine 2290041.571 9790882.439 22838030.85 4973834.293 7124456.749 2705189.536 C12:0-OH Carnitine 2081895.678 5753545.745 10766543.94 3685376.604 5183772.988 2405342.241 C16:0 Carnitine 111982654.3 121391363 209565056.4 163303842.4 151700064.4 116253795.4 C18:0-OH Carnitine 5474634.798 2168988.914 2615232.598 2409854.922 2723965.855 2745310.569 C10:0 Carnitine 5884241.525 13158602.77 20097227.29 13309531.33 9042278.167 12819266.14 C4:0-DC Carnitine 18449371.35 7434130.63 13214144.12 9676392.256 18773924.78 31257122.61 C16:0-OH Carnitine 10662293.89 13720218.78 26902284.58 8514961.119 12333660.04 7090756.632 C16:1 Carnitine 25521814.95 44667779.49 73456757.74 31872657.23 39177305.21 24050394.53 C16:2 Carnitine 25521814.95 44661598.5 73456757.74 31872657.23 39177305.21 24050394.53 C12:0-Carnitine 9665309.928 18753882.22 37858292.49 18938660.81 14336662.45 19179389.39 C18:1-OH Carnitine 11052791.89 13398754.88 21893829.63 8912829.179 10708010.3 8036543.873 C16:1-OH Carnitine 5569736.129 10750264.21 21821474.49 5331719.599 8741906.772 4279189.07 C10:1 Carnitine 2364517.146 5398300.869 11364799.86 3248485.826 3594852.563 2927644.894 C5:0-DC Carnitine_02 320487312.5 185529092.7 287251191.6 166378168.5 221614720.5 335555593.3 C14:0-Carnitine 18349687.48 38969545.15 72961004.06 30637940.9 29740133.82 25390727.2 Malonyl-L-carnitine(C3:0-DC Carnitine) 62697136.91 32066227.04 37048686.23 84474560.96 49742807.1 103221199.7 C16:2-OH Carnitine 5569736.129 4037933.313 7268054.648 5331719.599 3361613.708 2048012.879 C18:2-OH Carnitine 9218725.538 12140173.22 26212258.68 9095761.969 8470250.55 5840680.685 C6:0-DC Carnitine 843313573.9 684498225 1558212335 430377503.3 780973851.4 1810825553 C8:OH-Carnitine 13991336 9385209 14951456 11888455 9166906 14173149 C5:0-DC Carnitine_01 25099478 8973645 13906950 24669462 14430673 29491782 C14:2 Carnitine 21640682 51359276 107546344 28799032 31918190 27728986 Glutarylcarnitine(C5:1-DC Carnitine) 37097760 16683017 15378798 48550296 24816444 51124644 Glycerophosphocholine 1409585444 1059567384 1044519165 1398690751 1176204763 1871658134 Homocitrulline 9388254.232 6051621.229 13946076.26 4471152.603 5710712.125 6166601.472 Lactoylglutathione 4543427.654 1824215.195 797040.2355 656516.2063 686308.3351 268635.0948 1-Methyl-L-Histidine/3-Methyl-L-Histidine 164005364.4 96963541.19 92030237.85 132870566.3 94181872.16 156364077.5 1-Methyladenosine 4639573.991 957692.296 3739852.081 2471588.045 1538434.04 4015499.636 4-Imidazoleacetate 12691473.6 10089734.62 6718100.115 13893095.8 8191534.29 8904874.376 Adenine 217626767.2 157416923.3 202604596.2 214653380 167876789 247560931 Adenosine 1912461252 1086898169 1278673277 1708676046 1293770592 2040641559 Adenosine 2',3'-Cyclic Phosphate 2398335.96 1213541.845 1671667.362 1829979.398 1269665.184 2339614.586 Adenylsuccinate 2853301.994 543972.2012 419456.6988 680431.7626 80599.81941 874204.9301 Alanine 272638707.6 150532592.7 188523306.6 254970526.9 145725871.8 243431627.6 Anserine 6987443.655 6812694.022 8338434.976 4223534.323 5384455.87 4386038.211 Aspartate 62540202.17 28941695.03 23674592.95 35178726.34 18910493.27 41186009.36 Beta-Alanine 126515599.7 73772638.57 123413635.3 130028580.4 86195076.33 145832103.5 Betaine 2999755229 2315989658 3189555436 3134281307 2800775582 3892697144 CDP-Ethanolamine 15495825.56 6385500.656 10180381.53 9632150.444 6940047.281 14442303.51 Choline 4295162097 3149965147 4932443416 5060644183 4880369108 5587304860 Citrulline 67584453.05 49955106.82 66064898.03 77944188.09 44786823.21 98849249.64 Coenzyme A 61821056.23 37111552.51 23250924.04 41747224.36 19056746.25 51597851.39 Cystathionine 3262499.767 996417.8197 1127346.329 3444292.973 1009811.099 5309939.136 Cysteinylglycine 19069496.42 10618942.43 11025713.06 15215635.91 11071879.35 16398109.36 Cytosine 11248049.14 6557234.734 8227648.434 14738961.78 9346919.351 9597594.345 Deoxycarnitine 294734094.8 138957186.3 176324106.5 165555790.6 105538989.5 240594293.4 Deoxycytidine 1177932.748 593765.451 616375.012 1218856.695 720870.4948 855663.8993 Glutamate 567784205 367984016.7 512297220.6 478765261.7 367970337.1 515959260.9 Glutathione oxidized 136547833.3 72130391.74 130527348.6 104931350.9 112742310.5 173960677.8 Glutathione Reduced 1088880778 570224641 620910403.1 737370458.3 524709041.9 738175525.1 Glycine 9353281.599 4079192.541 7867749.847 8059306.902 5792307.13 13920428.29 Guanidinoacetate 41094791.82 29222957.91 24126385.04 40328725.54 36551171.18 41461011.79 Guanidinosuccinate 29823487.88 5539946.863 5979569.942 15865761.14 3404945.25 10186953.24 Guanosine Diphosphate Mannose(GDP-mannose) 2129172.279 1095430.618 1527179.371 1646854.184 939251.4265 2653231.846 Hypoxanthine 295523011.4 252429750.6 368718011.9 458621412.3 311525775.2 476613660.4 Imidazolepropionic acid 34826446.74 39602392.3 9116996.552 15110316.13 9182734.392 29565791.78 Inosine 47429946.06 31303495.73 39328263.81 91855891.38 44159577.51 63312703.13 Isoleucine 368690930.1 214681712.6 324408719.5 417770602 289057958.1 464068297.1 L-Carnitine 4722890562 3902516842 5244425770 4968854549 4683828779 5941865318 Lysine 997299776 623674688 1120141568 959272576 359129792 1000664128 Methylthioadenosine 174771575.5 64518213.87 27252894.89 41294387.63 71232293.23 123456639.9 N-Acetylasparagine 4087216.131 1534043.496 1990171.874 2025039.472 2601080.151 17307487.91 N-Alpha-Acetyllysine 15487013.64 10217438.79 14354980.99 14186425.89 11954798.77 15805587.91 N,N-Dimethylarginine 142150159.5 57212789.54 129886087.8 72855959.15 55008629.87 123822783.1 N,N-Dimethylglycine 415269526.2 279946931.2 491999098.5 518050430.8 378022301.9 524169117.6 N,N,N-Trimethyllysine 99407114.44 44713238.06 106560371.9 54508121.55 83065940.29 129662189.4 Nicotinamide 2120899178 995637936.8 1644941843 1534682952 1334996104 1774559078 Norleucine/Leucine 562395540.5 326624482.3 479335075.5 656287841.3 417301087.6 731336040.6 Ophthalmate 155503729.9 147271495.7 136963687.4 193481120.7 184137986.5 361456637.8 Ornithine 91389275.93 53072055.08 90066342.61 122559210.4 54364470.92 120770863.8 Pantothenate 257601842.6 173314232.9 393567525.5 312752285.3 279001052.1 420489228 Phenylalanine 649543007.5 354616528.3 473469920.9 685808983.6 443838405.3 749997617.1 Phosphocreatine 13374440.61 5268667.392 9984213.767 13033543.38 3883257.344 13781057.89 Phosphoethanolamine 56537378.91 28931095.26 37675637.07 44309237 27927720.21 55450982.22 Phosphorylcholine 974371313.6 586226181.4 1077198791 932364783.5 863945461.3 1140240647 Pipecolate 219891280.6 104039297.2 156242347 158274882.5 108203705.3 168634943.7 Pyridoxal 26525949.05 14676997.84 17039663.86 18643361.37 18990947.64 18992419.95 Riboflavin 10151391.81 5324868.495 9858526.576 16789791.92 8909141.495 12460040.29 S-Adenosylmethionine 10160474.19 5996474.154 2697768.317 3448528.167 3328469.299 6653943.37 Saccharopine 6357061.332 2272111.028 4464581.904 11266375 2501812.271 9961896.776 Sarcosine 60258418.71 27322103.15 80773175.89 106784322 35916189.89 81421788.88 Serine 22693621.9 9273127.811 13833413.48 17612459.1 11664977.65 22294783.39 Taurine 1542576054 994819398.3 1627776858 1306853835 1056043890 1477728430 Thiamine 55912824.92 19825860.82 29640368.41 25517921.28 28561593.33 39267955.66 Thiamine Pyrophosphate 10832984.86 6770844.83 6764974.276 10207999.29 6159270.47 13673471.98 Trans-hydroxyproline/Cis-hydroxyproline 61195349.22 43622992.78 60882800.23 120398560.5 68112126.53 96260724.64 Trimethylamine N-oxide 15455159.16 4625867.176 2247671.95 2880230.616 1026834.429 3063808.021 Tryptophan 115019421.3 51878343.08 101650890.9 118323468.1 84747959 121044549.9 Ureidopropionate 45183475.67 37596521.02 108653487.4 57186522.62 78544259.25 65248940.99 Xanthosine 16877861.93 8395808.966 16855785.32 24664629.54 13832325.45 21698865.13 Deoxyguanosine monophosphate/Adenosine monophosphate 639349431.8 492160257.7 627481185.2 654195616.8 517544394.7 720007903.1 N-Methyl-2-pyridone-5-carboxamide 77343424.13 48352334.09 45881008.29 111150960.7 89982143.94 100880128.9 Oxoproline (Pyroglutamate) 108427799.4 48297803.73 48380678.09 44553965.49 58656079.42 93271513.29 2-Aminoisobutyrate/Aminobutyrate 170581331.2 150673885.9 152278222.3 156250283.4 121987096.3 161464881.9 Guanidinopropionic acid 92047558.12 63811592.72 80526766.36 75141396.11 71481348.73 83351671.44 Aminoadipate_01 141992171.2 85893368.14 251566701.5 198753794.5 55420577.82 237749704.3 Nicotinamide Mononucleotide 3394984.785 6766128.258 12875489.57 9920257.24 9421739.696 7347185.488 Acetylcarnitine 7155075072 3755446528 4061786624 4455391744 3505332480 6429747712 Creatine 6446773760 5125594112 5992289792 6529571840 5173628416 6073427968 Dihydrobiopterin 64111024 39274076 48127188 61441124 35659772 70780424 Glutamine 9160370176 5369806336 5873230336 5949669888 5372224512 7542750720 S-Adenosylhomocysteine 466782144 271324064 366687328 563236544 296821888 590734976 Serotonin 52626608 27138796 53538740 22498062 70312520 41013976 Methyl 4-Aminobutyrate 1523328000 986562688 1509128704 1012216576 881304512 983250048 Glucosamine/Mannosamine/Hexosamine_02 303305312 69121368 51874032 110009600 128865304 230549040 Acetyl-CoA 2039947.026 152741.734 72407.2699 747517.0491 43731.11363 380807.5041 2-Propenoate 1971470.375 1798242.586 3417527.233 2911030.415 2241370.573 1959753.172 alpha-Ketoglutarate 975054.4663 559133.39 467030.7863 628541.7943 388017.0102 872889.6649 Arginine 325955 212903 205029 220741 304267 239827 Argininosuccinate 661739.6033 464959.9553 444590.3979 393246.5653 203029.2359 458340.2635 Benzoate/Hydroxybenzaldehyde 7733010.959 8009745.588 7388771.177 9543346.24 10254100.81 5990207.281 Carnitine 1402250.379 721085.0373 1405313.954 1448331.993 1028918.118 1885883.052 gamma-Glutamylcysteine 2561066.945 1287583.369 985920.6143 2130905.42 1181090.975 1515509.051 Lactoylleucine 4144195.277 912585.7742 1377998.348 4987836.839 1523384.279 4508544.313 N-Acetylcysteine 1441411.839 2999326.793 2743522.738 4351076.573 1437172.45 1480247.26 N-Acetylglucosamine -phosphate 1928281.274 992113.495 1275270.665 1743784.171 936617.2052 2055072.419 N-Acetyltryptophan 946511.9945 181398.1836 236945.0203 407762.3517 338458.3205 502834.8518 NADH 8740068.547 6652250.163 4939545.566 13170911.95 8157932.722 12164382.36 NADPH 291768.6308 910559.9591 348468.6386 646718.2292 327636.4194 570663.7905 Omega-Hydroxydodecanoate 1200981.557 1539044.95 3464641.398 2029080.944 1351012.833 1621851.545 Oxoadipate 1095742.288 468538.2803 806775.232 814146.6224 545214.4349 1544453.026 Tartrate 811253.427 567475.9623 566374.6678 766516.5629 803622.4228 551832.8908 Propionyl coenzyme A 693631.164 83561.45088 58033.60043 326208.531 34166.8752 150608.1613 Glycero-3-Phosphocholine 3480457.809 2193902.788 2369260.969 3446452.655 2491884.536 4504071.129 Nicotinamide N-oxide 1168795.933 698972.4058 1187584.601 1747778.314 829887.8265 1252656.535 Cellobiose/Maltose/Lactose/Trehalose 403285.5803 83069.23065 118985.1233 615038.2864 393255.1976 80704.70809 SAICAR 238410.5859 98782.42268 131263.536 276506.3356 126414.1276 311595.4967 3-(4-Hydroxyphenyl)Pyruvate_02 586841.7798 172290.5993 217085.5347 409651.9012 169087.2157 312095.699 Isobutyrate/Butyrate/Acetoin 3261012.668 3087903.224 3511389.919 7244412.608 2795199.338 6927743.039 Trimethylacetic acid/Pentanoate 10283879.92 7922628.587 10547485.54 22596937.98 11272352.45 15538062.77 Hexose 94486360 38642448 82685096 39830048 27547590 40099088 2-ketobutyrate/Acetoacetate 2030570.995 3312868.311 1557011.352 1760970.868 1162745.717 1726804.444 Trans-1,2-Cyclohexanediol/Hexanoate 21567055.22 13213788.49 17130509.83 29102844.13 15957154.77 20775867.86 Ribose 2407657.435 1023480.013 1372301.079 1858401.383 1344841.966 2082840.844 10-Hydroxydecanoate 5180683.379 3341927.974 4501298.728 2966062.91 1813964.914 2036524.217 3-Methyl-2-Oxovalerate/Ketoleucine 2231820.839 978832.248 2162964.98 4216520.533 2810922.396 3165221.075 Adenosine 5'-Diphosphate 195979792 78972960 93763392 153883904 48495188 131229016 Lactoylvaline 12377695 5973022 7986714 20829276 9133167 12921512 Propanoate 29720212 27697338 40898328 59670600 36045528 42327716 2-hydroxybutyrate/2-hydroxyisobutyrate 88175494.31 61952758.91 89415305.03 117045837.3 79053700.3 127489606.4 2-hydroxyglutarate 19412155.96 17015530.3 28715510.4 20825704.06 23876171.87 21094510.77 2-Methylmaleate 10805251.7 7683722.275 8027361.741 7436739.85 7917481.966 5912591.138 3-Hydroxymethylglutarate 29223781.99 21702112.58 26704358.83 21720962.47 18106591.08 33531952.89 4-Hydroxyphenyllactate 4005789.813 1655459.973 2368277.906 4346919.202 2358246.834 4452526.027 4-Pyridoxate 1249921.55 1456577.747 4191281.826 2415041.76 2535593.249 2476443.879 Acetylserine 7676344.562 4175810.091 5264403.849 8547178.087 7546727.879 10312562.68 Adenosine Diphosphate Ribose 1067488.168 815512.571 1098074.805 1351430.387 709120.7741 959743.6712 Adenosine monophosphate/Deoxyguanosine monophosphate 273176864.2 177772279.9 239365947.8 269062110.5 180461770.3 306070082.2 Adenosine Triphosphate 13078169.01 8009651.862 8052552.827 10025142.91 3579663.092 12292847.72 Allantoin 17455524.7 5983662.916 8915726.385 13475683.76 8108921.373 10584137.61 Allothreonine/Threonine 5296890.59 2645525.361 4674966.101 6138484.883 3943660.57 6823968.094 Asparagine 3215984.096 1514608.624 2423781.874 2858776.846 1703552.717 3073483.842 Azelate 24299325.08 4895857.349 5394336.37 7875680.541 2860053.32 5233187.625 Caprylate 29721749.34 18688487.01 18138223.54 28958917.35 14760473.19 17242218.84 CDP-choline 4405289.123 2339325.081 3240586.84 3504627.585 2563879.951 4709831.908 Citramalate 7086920.685 5749567.608 6842037.837 7653101.314 7602300.267 7288608.696 Citrate 133341997.2 71923844.02 97616764.1 104189922.9 96126198.3 146419186.1 Creatinine 3357522.219 2216731.302 3084572.901 6213198.517 3219561.64 2601750.26 Cytidine 669038.2006 299820.6384 416711.7663 672296.8166 427755.305 709777.3365 D-Sedoheptulose 7-phosphate 7519815.081 4101380.372 6072053.74 6332339.336 4194148.839 6244196.065 Deoxyuridine 3367575.461 1495594.834 1756488.437 3442104.919 2394325.116 2724558.01 Dihydrouracil 2026107.882 2022894.765 4310269.99 3417154.219 2142725.587 2240766.316 Fumarate 29952038.26 13796592.23 14153697.75 14274412.05 9931837.737 21428383.73 Gamma-Aminobutyrate 12028898.83 7375690.956 10747624.49 11016657.71 7663661.305 13631760.47 Gluconate 461603915.1 321906411.6 324185492.4 386727375.7 299347074.6 460457188 Glucose 12888473.94 3433417.492 2536937.82 7776634.309 3701888.784 8112604.945 Glucose 6-Phosphate 8825958.014 1664895.907 1715728.109 3254538.911 1577524.849 4013455.079 Glucuronate/Galacturonate_02 5777301.334 1569307.82 1422579.294 2567512.701 1183338.063 4328870.352 Glutarate 3248309.304 1620174.585 3591378.926 3771285.81 1467409.517 5861228.064 Glyceraldehyde 3-Phosphate 447744.8576 368221.7596 259763.3092 407202.1471 191751.4635 409166.5044 Glycerate 2466349.175 1305824.371 1630239.49 1983748.693 1521416.906 2180970.87 Glycerol 10081258.75 8443925.869 18554593.45 15852541.43 11695973.99 11010516.75 Glycerol 3-Phosphate/Glycerol 1-Phosphate 197166603.4 73582797.28 88851877.24 147636038.1 83504044.3 160384933.4 Glycocholate 909217.124 495326.4537 350676.851 801698.4533 905880.1593 795723.6049 Guanosine 11424402.97 5451225.31 4931522.186 13041233.05 5513927.594 8825783.277 Guanosine Monophosphate 34837717.06 26973974.35 31773414.87 37506641.47 19614069.89 39107197.44 Guanosine Triphosphate 442544.3222 468116.807 471155.9975 598012.3266 129293.8594 632566.8432 Heptanoate 42667022.91 11545479.71 11046381.13 19148068.79 9063877.756 13038730.49 Histidine 31924859.63 11987385.65 19910414.76 29939030.25 10921263.4 29594690.45 Hypotaurine 2999084.305 887657.316 752658.6195 6177353.644 2702586.011 5066465.5 Indole-3-lactate 1234954.842 657924.8036 1177621.063 1729791.444 1867027.631 850939.5158 Indoxyl Sulfate 13712340.76 4676252.034 2720888.388 9159721.854 12512308.4 4576976.935 Inosine-Monophosphate 18966658.69 5674039.957 5038768.006 15994214.35 10665981.92 18549994.45 Linoleate 6994827.448 6970442.452 13021075.11 9156069.651 9082286.086 5880958.543 Malonate 1474190.518 1259866.926 1554031.487 1472966.871 1987821.736 1397422.615 Methionine 6728426.252 5624972.558 10440507.27 11729079.6 7243382.542 11189187.67 Myoinositol 8201655.815 4028589.172 5686415.327 6974027.03 4610964.108 6868075.218 N-Acetylaspartate 7436607.402 4549382.8 10473992.79 8352293.666 6416235.416 10080952.75 N-Acetylglycine 14444424.17 7027884.425 13348642.3 25064596.86 18006631.08 39789206.94 N-Acetylleucine 15458866.87 2582023.514 3871934.487 11554523.08 4999125.33 16060071.72 N-Acetylmethionine 3559507.569 1025496.945 1403827.915 2620619.464 2282472.934 3103399.31 N-Acetylneuraminate 6789665.675 2523305.243 3206894.257 3179823.794 1906018.075 3495649.538 N-Acetylphenylalanine 9358688.993 1421665.246 1264672.273 4397402.172 1954228.396 6124109.707 NAD+ 30468547.24 18254947.65 20910510.06 31114458.5 18228434.54 34491277.9 NADP 11907005.49 11112551.03 9799209.246 14068474.82 6170577.172 13227663.19 Nonanoate 131421445.4 66734927.65 67136904.68 87017135.34 56243098.83 46263114.37 Norvaline/Valine 26353143.47 24199133.47 30760975.62 46612354.5 26615502.89 41859472.03 Orotate 3066060.921 1610318.04 2018981.702 1868821.422 1326687.567 1867943.676 Palmitate 25661045.08 14908508.83 29587374.18 26197871.39 29339227.59 16613057.49 Proline 30580366.51 17920570.27 30124490.46 37705119.22 19949213.14 34715210.77 Pseudouridine 3386305.796 2190997.408 2458818.585 5732902.605 2605870.719 3208724.718 Pyroglutamate (Oxoproline) 77739180.03 55099101.81 71964868.97 91640735.56 83149993.86 119009700.5 Stearate 3704518.785 3170854.818 3412326.965 4682005.876 3639310.527 3253316.645 Suberate 4648154.134 2450049.081 5317295.519 2414060.508 1412267.248 3070581.345 Succinate 179214232.5 68139606.97 85839257.66 133799484.3 71721970.59 154863636.5 Thymidine 1402453.463 708324.2658 578107.067 1393352.264 961220.5297 1205669.787 Tyrosine 17306480.24 7910821.204 12539787.22 19348011.08 9770496.792 16158441.58 Uracil 8114480.95 4886422.027 11484466.36 24509220.22 21074678.96 9916931.429 Urate 47104103.84 27974472.42 30984805.66 39477347.8 42335148.47 50139498.69 Uridine 92741223.66 55355573.31 62632680.15 111952915.1 71034944.7 113227919.4 Uridine Diphosphate-N-Acetylglucosamine/Uridine Diphosphate-N-Acetylgalactosamine 75717387.19 33570521.05 32665720.34 56213407.25 34921312.19 72625229.7 Uridine Monophosphate 66116457.14 31306866.65 34672929.44 55945395.87 33910183.37 71490592.85 Ursodeoxycholate/Chenodeoxycholate/Deoxycholate 3346862.722 2946466.905 3604991.512 7971280.189 4674349.335 3883461.995 Xanthine 53260071.95 54894544.68 74059195.34 96631694.25 62331652.66 82672104.94 Xylitol/Ribitol/Arabitol 2121519.855 6624615.535 5782623.176 4846601.741 5559854.134 4218208.828 Petroselinate/Elaidate/Oleate 5714390.505 6008509.963 8979546.512 7284197.441 6537198.657 5283935.656 Uridine Diphosphate Glucose/Uridine diphosphate galactose 49177781.65 30802413.77 25153432.88 23348457.79 21855745.7 27156892.38 FAD 23770683.39 14369569.09 15424442.5 18660182.35 11771111.53 19792656.27 Fucose/Rhamnose 13636484.19 9400749.061 11910850.3 9446565.558 11429741.21 16134614.4 Hexose phosphate 1832613.718 2849599.152 2870054.135 2292997.96 1888938.577 2425922.536 Galactarate/Saccharate 737434.2402 798610.82 1461306.532 936368.1624 984984.6012 2057253.486 Saccharate/Galactarate 2248233.309 2144770.744 1945448.779 2734911.041 1883427.193 3259110.201 Methyl Galactoside 18325022.68 11509782.46 14209939.93 17599206.93 15085462.76 14653655.77 Sorbitol/Mannitol/Galactitol/Hexitol 2266207.721 896064.585 1038149.665 2325501.961 1425358.631 2124063.873 Uridine Diphosphate Glucuronate 860102.4141 392106.9386 541016.4969 911033.4588 360280.0092 1060609.42 AICAR 556724.7621 202215.318 1108771.069 373008.7043 221102.4236 479804.6241 Cytidine monophosphate(CMP) 2309711.401 956776.6172 1282521.084 2023154.838 1220460.504 2506097.966 N-Acetylglucosamine/N-Acetylgalactosamine 60469932 13202043 15962888 6518984 6788105 11914842 Glucosamine/Mannosamine/Hexosamine_01 6513538.808 3525160.158 6420543.46 8081749.518 4335984.688 9665199.092 Propionylglycine 16779836 7785900 16477225 37406504 18099932 24441268 2-Keto-3-Deoxy-D-Gluconic Acid/Gluconolactone 3437402.96 1106220.727 2225202.399 696161.0636 2798948.946 4697324.136 Phosphoenolpyruvate (PEP) 3268678.401 1822804.09 2430166.953 2428006.71 1039922.912 2382050.795 Lumichrome 607669.1182 740910.4116 676846.4168 939020.1012 711498.495 554376.547 2-phosphoglycerate 5768185 2242925 3273054 2522278 2105399 4711573 3-hydroxybutyrate 1168436096 785231104 975132352 1255445760 1057370432 1673753088 3-phosphoglycerate 19343966 8778804 10796338 8961670 8192534 14794670 Glucuronate/Galacturonate_01 6048617 3479397 2812454 4133285 3353030 5365162 Hippurate 243133664 68314592 13442622 8112538 2114383 3293157 Lactate/Glyceraldehyde 2320218368 732192000 902494080 2054004608 849994496 1784911360 Malate 564122624 266538864 263214400 285597376 191398032 383830944 N-Acetylalanine 10782871 6347974 7318747 11573727 8633370 9788375 N-Acetylglutamate 430152736 210152032 241076448 326882144 299802688 476480064 Glucose 1-Phosphate/Galactose 1-Phosphate/ Fructose 6-phosphate 38521192 8412914 8857259 15991755 8719301 19177014 Pentose 5-phosphate/Ribose 5-phosphate/Xylulose 5-phosphate/Ribulose 5-phosphate 73497672 31734584 40891568 68872824 34192048 69961712 Aconitate 11024628 6917662 8133126 8330287 9824128 10383659 Hexose_02 5457891 3577381 4879169 8303873 3081258 3040095 Dihydrorotate 461908 594864 327209 269518 257528 400460 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z C14:1 Carnitine 370.2956 C5:0-OH Carnitine 262.16509 C20:0 Carnitine 456.4049 C17:0 Carnitine 414.35824 C15:0 Carnitine 386.32693 C4:0-OH Carnitine 248.14928 C8:0-Carnitine 288.21715 C4:0 Carnitine 232.15445 C18:3-OH Carnitine 438.32163 C6:0-OH Carnitine_02 276.1809 C6:0-OH Carnitine_01 276.18073 C12:1-OH Carnitine 358.25929 C20:2 Carnitine 452.3738 C3:0 Carnitine 218.13882 C6:0 Carnitine 260.18578 C20:1 Carnitine 454.38948 C5:0 Carnitine 246.17026 C18:0-Carnitine 428.37364 C12:1 Carnitine 342.26426 C18:1 Carnitine 426.35827 C18:3 Carnitine 422.32682 C14:0-OH Carnitine 388.30648 C18:2 Carnitine 424.34263 C20:4 Carnitine 448.34255 C14:1-OH Carnitine 386.29086 C14:2-OH Carnitine 384.27515 C12:0-OH Carnitine 360.27493 C16:0 Carnitine 400.3425 C18:0-OH Carnitine 444.36859 C10:0 Carnitine 316.24851 C4:0-DC Carnitine 262.12872 C16:0-OH Carnitine 416.33754 C16:1 Carnitine 398.32683 C16:2 Carnitine 396.31108 C12:0-Carnitine 344.27986 C18:1-OH Carnitine 442.35284 C16:1-OH Carnitine 414.32197 C10:1 Carnitine 314.23276 C5:0-DC Carnitine_02 276.14435 C14:0-Carnitine 372.3112 Malonyl-L-carnitine(C3:0-DC Carnitine) 248.11307 C16:2-OH Carnitine 412.30643 C18:2-OH Carnitine 440.33732 C6:0-DC Carnitine 290.15994 C8:OH-Carnitine 304.21223 C5:0-DC Carnitine_01 276.14441 C14:2 Carnitine 368.27986 Glutarylcarnitine(C5:1-DC Carnitine) 276.1445 Glycerophosphocholine 258.11007 Homocitrulline 190.11877 Lactoylglutathione 380.11299 1-Methyl-L-Histidine/3-Methyl-L-Histidine 170.09252 1-Methyladenosine 282.12 4-Imidazoleacetate 127.05021 Adenine 136.06184 Adenosine 268.10394 Adenosine 2',3'-Cyclic Phosphate 330.0603 Adenylsuccinate 464.08197 Alanine 90.05501 Anserine 241.12967 Aspartate 134.04488 Beta-Alanine 90.05499 Betaine 118.08623 CDP-Ethanolamine 447.06825 Choline 104.1069 Citrulline 176.10312 Coenzyme A 768.12289 Cystathionine 223.07493 Cysteinylglycine 179.04856 Cytosine 112.05059 Deoxycarnitine 146.11759 Deoxycytidine 228.0981 Glutamate 148.06052 Glutathione oxidized 613.15973 Glutathione Reduced 308.09126 Glycine 76.03934 Guanidinoacetate 118.06116 Guanidinosuccinate 176.06674 Guanosine Diphosphate Mannose(GDP-mannose) 606.085 Hypoxanthine 137.04581 Imidazolepropionic acid 141.06595 Inosine 269.0882 Isoleucine 132.10189 L-Carnitine 162.11246 Lysine 147.11284 Methylthioadenosine 298.09708 N-Acetylasparagine 175.07132 N-Alpha-Acetyllysine 189.12346 N,N-Dimethylarginine 203.15044 N,N-Dimethylglycine 104.0706 N,N,N-Trimethyllysine 189.15995 Nicotinamide 123.05522 Norleucine/Leucine 132.1019 Ophthalmate 290.13491 Ornithine 133.09722 Pantothenate 220.11816 Phenylalanine 166.0863 Phosphocreatine 212.04358 Phosphoethanolamine 142.02646 Phosphorylcholine 184.07339 Pipecolate 130.08631 Pyridoxal 168.06567 Riboflavin 377.14638 S-Adenosylmethionine 399.14533 Saccharopine 277.13978 Sarcosine 90.05499 Serine 106.04992 Taurine 126.02191 Thiamine 265.11198 Thiamine Pyrophosphate 425.04536 Trans-hydroxyproline/Cis-hydroxyproline 132.06559 Trimethylamine N-oxide 76.07571 Tryptophan 205.09729 Ureidopropionate 133.06084 Xanthosine 285.08334 Deoxyguanosine monophosphate/Adenosine monophosphate 348.07078 N-Methyl-2-pyridone-5-carboxamide 153.06593 Oxoproline (Pyroglutamate) 130.04996 2-Aminoisobutyrate/Aminobutyrate 104.07062 Guanidinopropionic acid 132.07682 Aminoadipate_01 162.07618 Nicotinamide Mononucleotide 335.06435 Acetylcarnitine 204.12309 Creatine 132.07671 Dihydrobiopterin 240.10925 Glutamine 147.07635 S-Adenosylhomocysteine 385.12964 Serotonin 177.1024 Methyl 4-Aminobutyrate 118.0863 Glucosamine/Mannosamine/Hexosamine_02 180.0868 Acetyl-CoA 403.55577 2-Propenoate 71.01382 alpha-Ketoglutarate 145.01422 Arginine 173.10459 Argininosuccinate 289.11531 Benzoate/Hydroxybenzaldehyde 121.02954 Carnitine 160.09793 gamma-Glutamylcysteine 249.05516 Lactoylleucine 202.10834 N-Acetylcysteine 162.02309 N-Acetylglucosamine -phosphate 300.04899 N-Acetyltryptophan 245.09316 NADH 664.11774 NADPH 744.08329 Omega-Hydroxydodecanoate 215.16516 Oxoadipate 159.02997 Tartrate 149.00913 Propionyl coenzyme A 822.13417 Glycero-3-Phosphocholine 256.09563 Nicotinamide N-oxide 137.03572 Cellobiose/Maltose/Lactose/Trehalose 341.10901 SAICAR 453.06521 3-(4-Hydroxyphenyl)Pyruvate_02 179.03501 Isobutyrate/Butyrate/Acetoin 87.04513 Trimethylacetic acid/Pentanoate 101.06079 Hexose 179.05609 2-ketobutyrate/Acetoacetate 101.02443 Trans-1,2-Cyclohexanediol/Hexanoate 115.07645 Ribose 149.04555 10-Hydroxydecanoate 187.13388 3-Methyl-2-Oxovalerate/Ketoleucine 129.05575 Adenosine 5'-Diphosphate 426.02218 Lactoylvaline 188.09284 Propanoate 73.02946 2-hydroxybutyrate/2-hydroxyisobutyrate 103.03998 2-hydroxyglutarate 147.0299 2-Methylmaleate 129.01935 3-Hydroxymethylglutarate 161.04552 4-Hydroxyphenyllactate 181.05053 4-Pyridoxate 182.04582 Acetylserine 146.04586 Adenosine Diphosphate Ribose 558.06441 Adenosine monophosphate/Deoxyguanosine monophosphate 346.05556 Adenosine Triphosphate 505.98809 Allantoin 157.03672 Allothreonine/Threonine 118.05099 Asparagine 131.0462 Azelate 187.0976 Caprylate 143.10769 CDP-choline 487.10023 Citramalate 147.02997 Citrate 191.01955 Creatinine 112.05173 Cytidine 242.07831 D-Sedoheptulose 7-phosphate 289.03301 Deoxyuridine 227.06733 Dihydrouracil 113.0357 Fumarate 115.00366 Gamma-Aminobutyrate 102.05607 Gluconate 195.05057 Glucose 179.05617 Glucose 6-Phosphate 259.02239 Glucuronate/Galacturonate_02 193.03541 Glutarate 131.03503 Glyceraldehyde 3-Phosphate 168.99071 Glycerate 105.01934 Glycerol 91.04005 Glycerol 3-Phosphate/Glycerol 1-Phosphate 171.00619 Glycocholate 464.30186 Guanosine 282.08439 Guanosine Monophosphate 362.05045 Guanosine Triphosphate 521.98287 Heptanoate 129.0921 Histidine 154.06223 Hypotaurine 108.01254 Indole-3-lactate 204.06667 Indoxyl Sulfate 212.00242 Inosine-Monophosphate 347.03987 Linoleate 279.23282 Malonate 103.00371 Methionine 148.04387 Myoinositol 179.05615 N-Acetylaspartate 174.04083 N-Acetylglycine 116.0353 N-Acetylleucine 172.09787 N-Acetylmethionine 190.05437 N-Acetylneuraminate 308.0988 N-Acetylphenylalanine 206.08212 NAD+ 662.10174 NADP 742.0677 Nonanoate 157.12331 Norvaline/Valine 116.07163 Orotate 155.00986 Palmitate 255.2329 Proline 114.05604 Pseudouridine 243.06235 Pyroglutamate (Oxoproline) 128.03526 Stearate 283.26417 Suberate 173.08202 Succinate 117.01925 Thymidine 241.08309 Tyrosine 180.06662 Uracil 111.02003 Urate 167.02095 Uridine 243.06208 Uridine Diphosphate-N-Acetylglucosamine/Uridine Diphosphate-N-Acetylgalactosamine 606.07362 Uridine Monophosphate 323.02843 Ursodeoxycholate/Chenodeoxycholate/Deoxycholate 391.28528 Xanthine 151.02602 Xylitol/Ribitol/Arabitol 151.06115 Petroselinate/Elaidate/Oleate 281.2485 Uridine Diphosphate Glucose/Uridine diphosphate galactose 565.04727 FAD 784.14945 Fucose/Rhamnose 163.06121 Hexose phosphate 259.02241 Galactarate/Saccharate 209.03031 Saccharate/Galactarate 209.03027 Methyl Galactoside 193.07179 Sorbitol/Mannitol/Galactitol/Hexitol 181.07161 Uridine Diphosphate Glucuronate 579.02649 AICAR 337.05561 Cytidine monophosphate(CMP) 322.04457 N-Acetylglucosamine/N-Acetylgalactosamine 220.08272 Glucosamine/Mannosamine/Hexosamine_01 178.07212 Propionylglycine 130.05101 2-Keto-3-Deoxy-D-Gluconic Acid/Gluconolactone 177.04047 Phosphoenolpyruvate (PEP) 166.97503 Lumichrome 241.07286 2-phosphoglycerate 184.98565 3-hydroxybutyrate 103.03996 3-phosphoglycerate 184.98565 Glucuronate/Galacturonate_01 193.03538 Hippurate 178.0509 Lactate/Glyceraldehyde 89.02419 Malate 133.01411 N-Acetylalanine 130.05098 N-Acetylglutamate 188.05638 Glucose 1-Phosphate/Galactose 1-Phosphate/ Fructose 6-phosphate 259.02243 Pentose 5-phosphate/Ribose 5-phosphate/Xylulose 5-phosphate/Ribulose 5-phosphate 229.01192 Aconitate 173.00906 Hexose_02 179.05613 Dihydrorotate 157.0257 METABOLITES_END #END