#METABOLOMICS WORKBENCH yanshan0801_20251027_112218 DATATRACK_ID:6602 STUDY_ID:ST004321 ANALYSIS_ID:AN007200 PROJECT_ID:PR002735 VERSION 1 CREATED_ON October 28, 2025, 6:48 am #PROJECT PR:PROJECT_TITLE Metabolomics study on mouse serum in the context of cancer cachexia with food PR:PROJECT_TITLE intake control PR:PROJECT_TYPE Untargeted metabolomics PR:PROJECT_SUMMARY Cancer cachexia is characterized by involuntary weight loss and wasting of fat PR:PROJECT_SUMMARY and muscle tissues, with diminished food intake due to anorexia commonly cited PR:PROJECT_SUMMARY as a cause. However, to what extent reduced food intake drives these symptoms PR:PROJECT_SUMMARY and other cachexia phenotypes, such as fatigue and metabolism, remains generally PR:PROJECT_SUMMARY unclear in preclinical models and patient populations.. Here, we demonstrate the PR:PROJECT_SUMMARY critical need to address this question in cancer cachexia research. Using the PR:PROJECT_SUMMARY colon carcinoma 26 (C26) mouse model, we assessed the role of food intake in key PR:PROJECT_SUMMARY cachexia phenotypes. We found that reduced food intake was the predominant PR:PROJECT_SUMMARY driver of body weight loss and wasting of fat and muscle, suggesting no PR:PROJECT_SUMMARY additional causal mechanisms. In contrast, food intake reduction did not affect PR:PROJECT_SUMMARY physical performance, indicating food intake-independent factors in causing PR:PROJECT_SUMMARY fatigue. We found that cancer cachexia in the C26 mouse model is accompanied by PR:PROJECT_SUMMARY widespread metabolic reprogramming, particularly affecting glucose, fatty acid, PR:PROJECT_SUMMARY and amino acid metabolism. Thus, depending on the model or patient group, PR:PROJECT_SUMMARY reduced food intake may primarily drive some cachectic phenotypes while having PR:PROJECT_SUMMARY no role in others. Discriminating between food intake-mediated effects and those PR:PROJECT_SUMMARY independent of it is critical for guiding research focus and unraveling the PR:PROJECT_SUMMARY causal pathways of cancer cachexia. PR:INSTITUTE Harvard School of Public Health PR:DEPARTMENT Department of Molecular Metabolism PR:LABORATORY Hui Lab PR:LAST_NAME Yanshan PR:FIRST_NAME Liang PR:ADDRESS 655 Huntington Ave Room 133, Boston, MA, 02115, USA PR:EMAIL yliang@hsph.harvard.edu PR:PHONE 8578321174 PR:FUNDING_SOURCE NCI and Cancer Research UK #STUDY ST:STUDY_TITLE Food intake-independent metabolic alterations in cachectic C26 mice compared to ST:STUDY_TITLE non-cachectic C26 mice ST:STUDY_SUMMARY Anorexia is known as a major factor that drives metabolic changes. To probe the ST:STUDY_SUMMARY extent to which reduced food intake contributes to cancer cachexia-associated ST:STUDY_SUMMARY metabolic changes, we performed a metabolomics analysis on serum samples ST:STUDY_SUMMARY collected from the non-cachectic C26 mice (ncxC26, n=10) and cachectic C26 mice ST:STUDY_SUMMARY (cxC26) on isocaloric feeding (n=12) and a group of ncxC26 on ad libitum diet ST:STUDY_SUMMARY (n=11). The cxC26 mice and one group of ncxC26 mice were switched to an ST:STUDY_SUMMARY isocaloric feeding regimen on day 6 post-tumor inoculation. On day 12 post-tumor ST:STUDY_SUMMARY injection, mice were euthanized, and serum was collected for metabolomic ST:STUDY_SUMMARY profiling. Metabolic shifts in glucose, fatty acid, amino acid, and citric acid ST:STUDY_SUMMARY cycle metabolism, driven by the cachectic tumor, tumor-host interactions, and ST:STUDY_SUMMARY underlying disease mechanisms, were observed in cachectic C26 mice. ST:INSTITUTE Harvard School of Public Health ST:DEPARTMENT Department of Molecular Metabolism ST:LABORATORY Hui Lab ST:LAST_NAME Liang ST:FIRST_NAME Yanshan ST:ADDRESS 655 Huntington Ave Room 133, Boston, MA, 02115, USA ST:EMAIL yliang@hsph.harvard.edu ST:PHONE 8578321174 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 33 ST:NUM_MALES 33 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN CD2F1 SU:AGE_OR_AGE_RANGE 12-16 weeks SU:WEIGHT_OR_WEIGHT_RANGE 30-35 g SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Charles River Laboratories SU:ANIMAL_HOUSING 22 °C SU:ANIMAL_LIGHT_CYCLE 12h light-dark cycle SU:ANIMAL_FEED PicoLab 5053, LabDiet #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 C26_3 C26_3 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_3_Neg; RAW_FILE_NAME(Raw file name)=C26_3_Pos SUBJECT_SAMPLE_FACTORS C26_11 C26_11 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_11_Neg; RAW_FILE_NAME(Raw file name)=C26_11_Pos SUBJECT_SAMPLE_FACTORS C26_15 C26_15 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_15_Neg; RAW_FILE_NAME(Raw file name)=C26_15_Pos SUBJECT_SAMPLE_FACTORS C26_18 C26_18 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_18_Neg; RAW_FILE_NAME(Raw file name)=C26_18_Pos SUBJECT_SAMPLE_FACTORS C26_LE11 C26_LE11 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_LE11_Neg; RAW_FILE_NAME(Raw file name)=C26_LE11_Pos SUBJECT_SAMPLE_FACTORS C26_LE12 C26_LE12 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_LE12_Neg; RAW_FILE_NAME(Raw file name)=C26_LE12_Pos SUBJECT_SAMPLE_FACTORS C26_LE42 C26_LE42 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_LE42_Neg; RAW_FILE_NAME(Raw file name)=C26_LE42_Pos SUBJECT_SAMPLE_FACTORS C26_LE43 C26_LE43 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_LE43_Neg; RAW_FILE_NAME(Raw file name)=C26_LE43_Pos SUBJECT_SAMPLE_FACTORS C26_LE52 C26_LE52 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_LE52_Neg; RAW_FILE_NAME(Raw file name)=C26_LE52_Pos SUBJECT_SAMPLE_FACTORS C26_LE53 C26_LE53 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_LE53_Neg; RAW_FILE_NAME(Raw file name)=C26_LE53_Pos SUBJECT_SAMPLE_FACTORS C26_LE62 C26_LE62 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_LE62_Neg; RAW_FILE_NAME(Raw file name)=C26_LE62_Pos SUBJECT_SAMPLE_FACTORS C26_LE64 C26_LE64 Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=C26_LE64_Neg; RAW_FILE_NAME(Raw file name)=C26_LE64_Pos SUBJECT_SAMPLE_FACTORS CT26_4 CT26_4 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_4_Neg; RAW_FILE_NAME(Raw file name)=CT26_4_Pos SUBJECT_SAMPLE_FACTORS CT26_8 CT26_8 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_8_Neg; RAW_FILE_NAME(Raw file name)=CT26_8_Pos SUBJECT_SAMPLE_FACTORS CT26_10 CT26_10 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_10_Neg; RAW_FILE_NAME(Raw file name)=CT26_10_Pos SUBJECT_SAMPLE_FACTORS CT26_13 CT26_13 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_13_Neg; RAW_FILE_NAME(Raw file name)=CT26_13_Pos SUBJECT_SAMPLE_FACTORS CT26_14 CT26_14 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_14_Neg; RAW_FILE_NAME(Raw file name)=CT26_14_Pos SUBJECT_SAMPLE_FACTORS CT26_22 CT26_22 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_22_Neg; RAW_FILE_NAME(Raw file name)=CT26_22_Pos SUBJECT_SAMPLE_FACTORS CT26_23 CT26_23 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_23_Neg; RAW_FILE_NAME(Raw file name)=CT26_23_Pos SUBJECT_SAMPLE_FACTORS CT26_24 CT26_24 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_24_Neg; RAW_FILE_NAME(Raw file name)=CT26_24_Pos SUBJECT_SAMPLE_FACTORS CT26_LE51 CT26_LE51 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_LE51_Neg; RAW_FILE_NAME(Raw file name)=CT26_LE51_Pos SUBJECT_SAMPLE_FACTORS CT26_VLE22 CT26_VLE22 Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding RAW_FILE_NAME(Raw file name)=CT26_VLE22_Neg; RAW_FILE_NAME(Raw file name)=CT26_VLE22_Pos SUBJECT_SAMPLE_FACTORS CT26_1 CT26_1 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_1_Neg; RAW_FILE_NAME(Raw file name)=CT26_1_Pos SUBJECT_SAMPLE_FACTORS CT26_5 CT26_5 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_5_Neg; RAW_FILE_NAME(Raw file name)=CT26_5_Pos SUBJECT_SAMPLE_FACTORS CT26_6 CT26_6 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_6_Neg; RAW_FILE_NAME(Raw file name)=CT26_6_Pos SUBJECT_SAMPLE_FACTORS CT26_7 CT26_7 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_7_Neg; RAW_FILE_NAME(Raw file name)=CT26_7_Pos SUBJECT_SAMPLE_FACTORS CT26_9 CT26_9 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_9_Neg; RAW_FILE_NAME(Raw file name)=CT26_9_Pos SUBJECT_SAMPLE_FACTORS CT26_17 CT26_17 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_17_Neg; RAW_FILE_NAME(Raw file name)=CT26_17_Pos SUBJECT_SAMPLE_FACTORS CT26_21 CT26_21 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_21_Neg; RAW_FILE_NAME(Raw file name)=CT26_21_Pos SUBJECT_SAMPLE_FACTORS CT26_LE24 CT26_LE24 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_LE24_Neg; RAW_FILE_NAME(Raw file name)=CT26_LE24_Pos SUBJECT_SAMPLE_FACTORS CT26_LE31 CT26_LE31 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_LE31_Neg; RAW_FILE_NAME(Raw file name)=CT26_LE31_Pos SUBJECT_SAMPLE_FACTORS CT26_LE32 CT26_LE32 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_LE32_Neg; RAW_FILE_NAME(Raw file name)=CT26_LE32_Pos SUBJECT_SAMPLE_FACTORS CT26_VLE23 CT26_VLE23 Sample source:Serum | Group:ncxC26 | Treatment:ad lib RAW_FILE_NAME(Raw file name)=CT26_VLE23_Neg; RAW_FILE_NAME(Raw file name)=CT26_VLE23_Pos #COLLECTION CO:COLLECTION_SUMMARY Blood was collected by cardiac puncture after the mice were euthanized by CO:COLLECTION_SUMMARY cervical dislocation. Serum samples were obtained by centrifugation at 10,000 g CO:COLLECTION_SUMMARY for 10 minutes and stored at -80 °C until use. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY We included three groups: cachectic C26 mice on isocaloric feeding, TR:TREATMENT_SUMMARY non-cachectic C26 mice on isocaloric feeding, and non-cachectic C26 mice on ad TR:TREATMENT_SUMMARY lib. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum metabolites were extracted using extraction buffer (acetonitrile: SP:SAMPLEPREP_SUMMARY methanol: water, 4: 4: 2, v: v: v) at a volume-to-volume ratio of 1:20 (uL to SP:SAMPLEPREP_SUMMARY uL), followed immediately by vortexing for 10 seconds. The mixture was then SP:SAMPLEPREP_SUMMARY incubated at 4 °C for 10 min before centrifugation at 16,000 g at 4 °C for 10 SP:SAMPLEPREP_SUMMARY min. The supernatant was transferred to an LC-MS vial and analyzed on the LC-MS. SP:SAMPLEPREP_SUMMARY A pooled quality control (QC) sample was prepared by mixing 20 uL from each SP:SAMPLEPREP_SUMMARY experimental sample. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC method for metabolomics CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) CH:SOLVENT_A water: acetonitrile 95:5 containing 10 mM ammonium acetate and 10 mM ammonium CH:SOLVENT_A hydroxide CH:SOLVENT_B water: acetonitrile 20:80 containing 10 mM ammonium acetate and 10 mM ammonium CH:SOLVENT_B hydroxide CH:FLOW_GRADIENT 0 ~ 3 min, 100% B; 3.2 ~ 6.2 min, 90% B; 6.5. ~ 10.5 min, 80% B; 10.7 ~ 13.5 CH:FLOW_GRADIENT min, 70% B; 13.7 ~ 16 min, 45% B; and 16.5 ~ 22 min, 100% B CH:FLOW_RATE 0.3 mL/ min CH:COLUMN_TEMPERATURE 30 CH:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 5 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 480 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS For MS1 acquisition, the MS scanned from 70 to 1000 m/z with switching polarity MS:MS_COMMENTS at a resolution of 120,000 for all experimental samples. The relevant parameters MS:MS_COMMENTS were: sheath gas, 40; auxiliary gas, 10; sweep gas, 2; spray voltage, 3.5 kV; MS:MS_COMMENTS capillary temperature, 300 °C; S-lens, 45. The resolution was set at 120,000 MS:MS_COMMENTS (at m/z 200). Maximum injection time (max IT) was set at 500 ms, and automatic MS:MS_COMMENTS gain control (AGC) was set at 3 × 106.MS1 raw data files were converted into MS:MS_COMMENTS mzxML using msconvert and imported to EI-Maven (Elucidata, Cambridge, MA) for MS:MS_COMMENTS targeted metabolomics. Metabolites were identified using an in-house library MS:MS_COMMENTS based on accurate mass and retention time. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples C26_3 C26_11 C26_15 C26_18 C26_LE11 C26_LE12 C26_LE42 C26_LE43 C26_LE52 C26_LE53 C26_LE62 C26_LE64 CT26_4 CT26_8 CT26_10 CT26_13 CT26_14 CT26_22 CT26_23 CT26_24 CT26_LE51 CT26_VLE22 CT26_1 CT26_5 CT26_6 CT26_7 CT26_9 CT26_17 CT26_21 CT26_LE24 CT26_LE31 CT26_LE32 CT26_VLE23 Factors Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Sample source:Serum | Group:ncxC26 | Treatment:ad lib Indole-3-carboxaldehyde (indole-3-aldehyde) 14741.87 296233.72 16478.77 219741.7 28701.29 40157.94 31575.73 49713.53 21968.1 20349.21 14643.71 10618.99 404873.75 103483.26 559266.44 38526.49 643165.31 265730.06 137669.14 569924.06 52713 17861.36 10210.93 73659.91 227520.11 27214.58 157574.75 274139 338349.78 21298.16 23732.91 145348.61 22710.34 Indole-3-pyruvate 43152.12 74187.43 75408.96 23269.89 16754.24 88291.34 19138.13 86488.98 52915.7 16547.4 25988.19 22764.21 46919.05 28533.75 18741.21 50324.96 14194.4 30851.53 0 44480.99 17209.78 8413.34 19072.33 16317.23 24788.78 28056.06 23484.35 10105.7 4286.23 12456.53 50780.2 12818.25 11844.13 Kynurenic acid 7546.48 5228.22 15728.39 10065.42 89294.41 486537.28 54667.05 105725.12 47440.67 53425.51 57211.59 27893.69 65535.21 293832.85 321365.46 25661.94 379083.11 70482.8 89270.53 37269.45 89653.18 76761.55 36694.38 59739.25 69470.09 21288.35 86141 64757.98 212779.23 81657.55 57964.11 26828.12 56257.22 Acetylglutamine 623481.29 458970.86 552029.7 432246.07 397124.53 215603.26 229622.34 251706.39 197557.45 557523.94 274164.61 350633.42 619245.22 533562.55 491673.27 577280.6 536643.61 451105.44 379838.3 475769.09 250594.69 255398.14 397511.92 926816.54 744608.86 1020875.4 1187368.36 831392.14 353236.55 398949.12 466294.07 351344.65 526777.15 Glycerate 970789.03 998261.46 845924.79 746982.25 556718.76 412737.37 478196.72 330267.55 269877.78 652826.43 706886.59 561279.53 909464.81 1018087.09 1319982.84 842884.27 942410 765598.82 419496.92 481375.58 550503.05 627494.44 482712.58 751864.89 793174.8 917872.36 860204.27 604991.69 573689.44 499141.07 409406.59 402665.04 512003.9 myo-Inositol 10281339.7 12935950.14 8230590.21 8134513.64 9312213.96 7231217.43 7628200.01 8849250.07 8379474.15 8427824.26 8205390.69 8078801.96 8881992.41 8046515.88 10889192.61 8747483.82 12349191.28 6546447.62 8796781.01 6073976.99 5036941.43 6163550.47 7202710.4 9804874.44 9906538.24 8943592.88 7586614.15 6759861.16 6768549.68 8210852.54 8171606.88 7412592.58 8036515.99 Acetylmethionine 160655.58 161849.37 121659.44 153794.8 160300.58 167624.54 175356.87 107612.55 93097.9 345440.15 172338.46 159941.55 232026.88 69918.52 195661.41 129003.15 170071.27 148929.5 418863.87 117269.89 151630.7 132620.77 136346.12 412153.7 561751.7 212192.02 537765.22 274620 149686.64 345839.6 132244.34 149996.34 273013.67 3-phosphoglycerate 0 7518.08 0 11897.03 4962.3 3250.23 2446.93 2635.72 0 0 0 0 3158.19 0 25070.26 0 110455.59 9394.12 18408.28 7204.59 6053.93 3728.73 0 3098.88 4142.37 0 5118.32 5329.43 27798.24 8295.23 3557.48 23875.66 4925.37 Ascorbate 348078.74 175915.25 234220.38 202806.41 455684.53 315873.98 307373.88 293962.5 294165.9 500040.8 264917.51 330571.34 313630.51 212940.3 17770.59 151303.34 5778.15 119867.52 12175.49 189468.52 206100.35 221595.69 220175.51 296378.54 286457.5 206841.39 214823.07 140315.04 19986.78 174995.49 155936.92 94767.99 188337.63 Indolelactate 1187433.69 1899066.72 2472938.21 1591790.51 1214526.21 2210695.99 913584.78 2359082.85 1804129.11 1789836.97 1006895.42 1829214.74 1031081.43 1277187.57 166420.93 824067.24 69123.98 500049.21 3935.27 966175.06 646031.61 457163.85 585234.45 522672.57 698607.14 519708.61 1020367.8 367695.07 83434.5 701838.93 640132.92 356964.81 551749.16 C14:0 10566839.6 16258306.83 12162759.01 11547236.81 10774511.71 3875048.94 12524020.54 3565799.84 4004264.53 9704002.53 14404008.27 18277241.74 19243066.52 29440210.06 19499168.79 9645658.5 18790680.19 19135571.04 10807777.05 8773905.11 16696049.97 10051419.31 25896629.94 13205238.27 8617720 25623769.48 24449442.34 5865216.31 7943136.68 5489915.04 35760064.66 12319927.21 3967144.68 C14:1 7182228.36 9129760.1 7616601.82 6184892.81 10519439.14 2460937.94 12529893.88 1373564.79 1156443.99 9023948.22 12245702.44 14774174.45 18712654.73 16103546.3 7442896.26 6343450.31 6842294.21 18677168.22 4364369.21 7403911.4 22481183.96 8739010.2 7064272.44 6641605.65 4479521.21 10774338.82 10139444.59 2769064.09 2713891.9 2254267.89 13484712.91 5496787.37 1701988.81 C14:2 5711569.1 6338186.72 5178033.03 3453197.94 8650449.81 1901470.2 11489664.51 775337.28 493296.58 9451003.73 8407841.45 10108733.62 18848814.95 10292461.19 3852433.02 3722044.2 3474724.39 15255407.7 1683660.84 6401091.24 15480760.85 7003671.91 2696737.52 3853463.35 3152837.75 5097584.26 3625280.34 2381685.58 1229925.5 1082558.28 6686068.27 2742757.5 1017075.26 C15:0 1265215.11 1817795.88 1554522.73 1670891.68 1001095.35 631717.51 1483994.17 414564.68 498308.59 1436827.93 1684731.92 1697575.67 2602078.31 4769797.31 3931103.35 1422225.75 2431276.73 3293328.32 1970217.2 1141163.98 1950807.65 1039772.34 3684911.23 1574588.98 1067428.83 1759475.96 2188809.5 890175.52 1015254.72 859965.65 1847430.65 1139726.61 681272.2 C15:1 317163.24 500258.3 442252.02 567369.6 343418.46 157488.59 612408.08 106877.05 130307.3 393972.01 572868.6 566308.43 862582.16 980054.59 579065.75 468999.77 500722.26 864888.99 289382.91 393731.18 725598.44 348351.4 812573.39 432681.06 418551.25 654323.16 659571.35 305524.73 249932 274479.73 789037.44 410824.86 180698.26 C15:2 1627397.53 814762.01 676714.35 597456.87 1761141.85 779225.51 2168039.84 589345.47 346341.73 3095881.53 1525826.68 3840344.33 461114.17 1044691.15 416829.15 1768714.43 824029.34 1687456.19 265851.66 1246629.52 963498.91 1152138.95 2898922.13 2266337.96 2522611.97 2936515.33 2524590.99 4639332.52 643031.05 1978147.87 4127446.15 871586.68 4468078.87 C16:0 149080146.3 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356269.96 1012354.41 715527.91 1138804.05 1742742.21 1921271.95 1344678.79 813138.6 1395052.64 6530818.23 1900547 1122010.82 2963473.66 3549104.54 981710.33 997052.36 621246.12 1256695.42 1693006.81 636871.06 1114237.1 915138.74 2833610.6 2541496.68 788375.34 C18:0 67692609.38 68562105.78 49094229.6 53560438.63 90133805.91 44663789.63 59149890.24 73805079.32 58207292.47 49550288.25 83591835.41 130631658.4 58432836.03 351641096 167093162.1 59416888.94 97010030.84 93621272.12 37898760.09 40734441.88 42995496.49 44430647 197581974.3 104642989.6 47083884.5 139818373.2 40494104.06 36884039.57 34412663.97 83955088.58 99717824.3 71590381.34 38637654.42 C18:1 300158963 784043558.4 425029054 518510138.1 447130292.2 259165792.6 413949194.3 368661335.3 322393943.3 342606076.8 509203991.6 513286094 534575139.4 1212187495 920467651.2 357924023.7 626866402.4 631585450.9 449853541.7 288530778 556931769.5 423480561.8 631727189.1 331044655.2 253045680.8 444441050 358011269.6 266652390.7 307944918.8 372301660 744463036.1 362911291.5 222510348.3 C18:2 343282663.1 618991303.2 587966274.7 923680821.1 626811832.4 410546733.3 768174714.5 432419278.4 211521562.1 358273727 848565312.9 580473070.4 714324530.3 749454155.7 589049827.2 404177961.2 898568199.6 1229852887 1126352331 393401735.3 1125666195 751691951.3 351698710.6 360121861 406637678.9 754266303.7 803125813 433938215.8 497108452.7 512270214.9 825607840.1 590347634.5 367840107.9 C18:3 94065084.59 150395905 148742223.3 542911146.6 85447338.43 233751198.9 460783216.8 127905483.3 24213406.63 88200042.28 395262152.1 142798023 199002668.8 190763096.1 134374706.8 84437648.44 159692022.5 859796534.3 867109946.4 133422973.9 724117981.5 449394246.4 92373681.65 110678569.8 103774356.2 213901746.3 184898563.1 230073234 226196043.8 271701740.3 230244086.4 377378194.9 226596240.6 C18:4 21954097.05 31038020.02 32264027.38 97670568.43 19463898.2 39461771.16 43685173.77 15702843.63 7903203.54 19398198.76 31323137.31 33292599.1 40612365.85 45730352.17 29275118.48 19339097.61 35354225.39 185453743.3 131338173.4 25537704.38 144441340 88111589.79 24506593.16 28094731.72 25155545.46 35551153.51 38943885.68 44572024.99 49207189.17 44197993.95 50435497.2 93054245.5 49928655.01 C19:0 755716.46 974502.12 789201.78 766107.97 876427 930400.06 815818.78 399377.18 372377.66 1056709.88 1884613.19 1630819.96 1379429.03 4887967.32 3516250.03 808028.51 1651961.85 1112548.37 784796.09 1030719.28 1345809.57 1080340.26 3267181.45 630305.5 590187.78 876006.83 772160.64 498697.03 511745.81 526743.1 1150093.68 469977.78 418301.15 C19:1 1657238.3 3176369.61 2591732.36 2613092.27 2847561.16 2542961.73 2857216.35 1184375.34 641879.6 2129603.59 5182826.47 4199370.83 3122528.78 10187154.9 6893120.1 1876103.07 4672414.51 3839798.27 2544459.12 2344722.6 4932262.77 3240133.28 5536782.58 1488155.2 1584307.14 2077784.31 1946539.92 1017541.01 1087518.02 1082102.9 3338580.04 1482387.17 782423.1 C19:2 512420.85 2188316.13 1184277.79 2126536.45 2229929.39 1811584.69 2347570.83 811318.39 500248.24 1305153.42 3745784.32 2957340.79 1834647.13 7316389.69 4736498.99 1290136.06 3093172.4 3136382.74 1898968.15 1616036.47 4317418.07 2532961.67 3980643.19 446796.96 670726.36 1376803.02 959525.13 587408.85 710634.05 676532.25 668565.88 1244943.63 423722.59 C20:0 1913588.44 2435892.04 1020398.6 1449785.95 3222101.76 2214027.46 2077625.09 2373409.38 2108741.38 1781400.26 3957952.96 5359366.83 1770257.34 10295893.88 8589728.54 2001782.26 2640829.83 2302792.18 1599289.75 1537551.88 1945121.1 1836015.29 9753517.4 3058662.99 2289023.94 4053529.17 3920425.85 1354569.75 1332087.46 2809032.35 5337060.13 2953785.64 1605281.75 C20:1 11702601.32 19124222.42 14498415.66 12934943.15 17705751.87 14824289.94 16579766.34 7582086.19 5473119.61 13310200.71 32090732.24 35051316.4 24028731.08 82627750.61 59190760.32 10582909.75 22451634.91 20050419.34 16752220.99 11415268.19 25870058.74 15373272.99 53656240.29 11861742.04 8891549.16 16895647.54 22497634.5 7778958.26 7037140.86 10183748.68 34908512.17 11809537.78 6118711.91 C20:2 15279261.08 23054404.35 18768608.65 18121074.55 20715488.65 17563169.11 20723914.77 6988612.14 4089794.4 17989389.41 38326079.81 40340507.99 19073976.37 83760070.41 56704987.82 13596025.95 29267174.35 27480967.39 21358188.09 15426307.45 34473422.33 19814029.79 55435334.76 11335456.49 12123709.8 21932527.87 27110792.25 10321089.55 9517993.07 11097844.19 16953534.11 13435555.75 7690667.78 C20:3 11297500.28 12484063.59 12176331.62 11949680.68 9642001.43 6996229.11 9837710.94 3017430.72 1228327.12 8829467.5 15585906.72 21507476.92 8097613.87 20626286.26 16716289.95 9932818.72 17551279.65 16813763.3 13071619.99 9258319.94 15527484.63 9618931.39 19153734.42 12501308.29 12499534.63 19123769.57 26165116.76 8091025.38 8402148.77 7866312.12 14197539.58 9596472.42 7047637.62 C20:4 54698729.91 57717965.54 45118094.95 54419307.53 33689137.61 18676480.38 25253856.17 11567981.67 10998012.43 38684975.02 34583522.92 51655131.35 62671272.53 50552701.55 58859916.23 51519010.93 74898787.74 55069548.26 378542359.6 42452939.54 47220285 37643263.03 47295922.15 74429567.02 48813834.77 69858038.06 257970053.5 30828459.75 41076943.2 30440172.05 70897165.97 37837931.87 57793056.92 C20:5 28184138.97 59383463.24 53899256.17 68317557.34 39247854.46 21607782.41 29484415.84 13436574.11 12753801.22 24733407.77 39286723.02 56181734.1 28432286.76 55398353.48 66867075.95 62801902.11 87304064.79 63030525.2 460973255.9 47941308.57 54342722.49 43619974.74 53081048.39 36868817.9 62254108.36 83766556.03 327130774.5 39007204.47 49556755.4 37846450.77 31103434.29 54440376.65 71767463.61 C21:0 43257.3 120290.96 41736.68 140610.52 131541.08 190250.52 145933.78 100751.71 128679.28 42040.34 215898.84 78410.91 162095.07 387887.87 1112841.37 154933.63 187376.2 141234.66 194808.46 90705.98 80206.15 155633.9 824057.34 149125.56 104871.87 160312.07 320914.5 106326.63 70462.44 138610.65 243671.96 60672.12 128040.22 C21:5 2441247.42 4136492.71 1946676.55 3458855.31 4257209.61 4076674.09 3096158.43 2100990.53 1612458.67 2662354.43 6262661.27 4908608.69 4494147.64 11629859.37 13941975.23 3394313.13 4970839.14 3074115.36 3387189.5 2086982.79 3788510.01 3147805.83 16243096.79 3918872.99 2719671.62 4389636.62 7936331.38 2771661.26 1563684.37 3133791.87 5683686.85 3252692.54 2127088.61 C22:0 172093.21 318661.01 119406.01 244747 483180.3 456884.51 229197.76 366029.25 408640.16 313166.6 835840.29 369565.02 332387.94 843811.85 1304315.91 312766.55 508686.6 341326.87 466066.39 201166.42 292819.13 360019.99 1700147.42 348344.75 252913.4 482775.7 923262.64 329533.41 159028.93 487286.8 656328.54 417587.49 373798.97 C22:1 893416.4 1386655.87 809381.95 1611895.55 2001835.41 1825953 1511665.26 980252.54 549320.44 1332596.17 3460561.12 2319199.05 2100965.7 6580580.99 8119004.8 1237352.06 2409253.58 1428232.49 1303481.3 1026459.98 1684994.81 1300949.32 8989576.29 1697380.37 1016439.6 1630884.3 3765541.29 1138182.21 578613.38 1334727.23 3474363.44 1285006.09 899984.08 C22:2 1021460.84 1452312.74 1032003.21 1634471.52 1846638.46 1948428.76 1535522.46 773748.78 312812.22 1336404.38 3338096.71 2835702.19 1908717.09 6615122.12 7275998.86 1076319.99 2269110.45 1467246.04 1071067.48 1116380.25 1942285.61 1309348.89 9030188.4 1646160.18 1080954.16 1510407.45 3407668.89 1205477.75 620530.58 1066446.08 3292525.19 1109130.68 844069.33 C22:3 559109.18 675574.47 509926.29 577923.59 679179.28 759086.45 486551.26 305801.82 145068.72 601012.7 1180681.8 1485619.72 518914.21 1905122.02 1669269.83 304398.83 734849.24 649140.24 270812.88 429432.19 914841.05 499918.02 3616852.11 573280.77 719942.16 680424.01 1521114.16 566843.51 392876.45 405789.71 995900.6 397549.75 473244.6 C22:4 4956816.16 4318753.27 4144503.98 3984200.85 3228631.68 2224786.36 2905878.2 1416477.57 1587120.8 4429163.16 4504745.96 7685694.76 3830940.49 4281080.4 4038756.63 3556459.56 5277458.33 3379704.59 1910457.97 2681578.85 3638388.21 2477908.34 7210613.95 5069948.81 5035613.55 6989164.71 8950937.35 2426575.72 2643526.92 2180925.92 6974592.8 3549666.53 2960800.85 C22:5 18214711.59 14929890.43 16610454.83 16928434.08 8364038.47 5821806.96 9320074.04 3331832.2 2701794.72 13909939.77 14133247.67 23741113.6 14982534.63 13696808.82 12949315.74 14272418.23 17482949.53 11900709.1 8396523.9 12202251.49 9770540.91 7992366.91 27571191.08 22290217.73 22921507.03 29229195.52 42978235.28 10394408.8 10714787.45 9949811.3 26471357.58 18612081.73 11444142.82 C22:6 114102062.9 96352269.84 90677135.94 87848454.72 53697800.86 35023151.19 54070609.92 17322529.72 14873695.99 97031787.87 77211889.73 152663015.8 105286483.7 92786088.39 73188605.46 108411334.4 104189119.5 78853547.57 122222844.2 98176112.03 68929596.37 56607841.56 163023445.7 151005129.7 142931061.8 173141113.9 313045720.3 73317289.31 73469100.62 63673988.13 193545228.3 122243334.2 67578824.88 C23:0 49488.89 24369.46 46394.07 38035.44 72091.29 176755.43 81218.83 136262.05 156891.15 67106.36 97644.44 77857.26 84681.67 193817.56 378043.6 77500.01 207353.2 67455.7 52124.76 52671.57 101739.55 91070.54 290098.94 66497.98 94629.79 54271.77 166438.31 53406.3 30021.07 74398.99 155796.07 50454.83 64219.72 C24:0 115412.88 114923.45 64348.14 151203.24 320699.22 416162.95 207248.81 241045.23 172612.6 269905.22 451364.26 250124.19 199274.49 406859.88 563568.89 232652.69 703573.33 214612.53 179261.98 154095.38 382678.84 299462.96 857702.18 235240.68 194875.91 156293.51 606831.88 196049.29 109936.01 228880.89 323204.79 240764.04 211263.93 C24:1 910132.6 1137141.91 776949.94 883457.22 1608575.06 1913534.87 1194066.07 1055558.53 564222.73 1113232.09 2243223.68 1742061.84 1331078.67 2769546.04 3550770.85 1013702.9 1940754.33 1177597.75 534313.6 798338.42 1398999.79 1219526.69 3805420.5 1086646.6 874960.98 824790.16 1099894.83 660144.04 362700.35 701509.22 1383405.36 652142.13 788763.07 C24:2 1177868.33 1573122.55 1183632.19 1040437.94 1811782.72 2174539.97 1351554.61 1116342.15 524083.11 1270035.11 2432312.99 2050740.28 1549905.64 3537386.9 3961204.53 1155551.62 1677482.88 1362959.58 479153.22 945859.4 1378706.43 1258569.93 4387783.17 1207164.38 979899.24 817969.4 980980.51 604117.67 369278.9 620750.74 1383509.72 539752.23 862700.49 C24:4 305461.54 255483.32 217707.91 166070.39 379776.43 293492.4 183956.93 236999.78 224021.32 274529.84 383132.94 366829.51 171591.24 546270.07 442514.23 358249.9 908536.5 223809.44 80142.69 132922.18 226587.72 232420.8 1041418.05 148164.7 258703.98 343930 280547.77 62990.24 136516.2 170566.14 292797.89 169127.83 148394.47 C24:5 903298.58 809688.35 643525.55 713262.47 568806.38 564739.08 402516.33 311672.76 311136.13 701798.35 664274.98 1191426.3 611880.84 532283.56 880527.09 634509.14 1211275.1 370958.04 238066.36 270755.98 458028.91 353929.15 2142315.93 665746.5 1385258.69 1159797.98 2059341.63 452017.75 467154.2 714591.15 806586.41 626952.08 577577.67 C24:6 1966042.41 1331492.85 1387916.98 1701405.65 631048.46 825763.6 820577.28 408694.26 371482.61 1382191.59 1066752.42 2588445.99 1067063.39 778140.72 1170215.81 1192262.1 1734570.69 915234.91 675965.9 510739.69 668041.82 504051.69 4406348.05 2038217.51 3456161.64 3104787.24 7176651.53 1334912.27 1424752.39 1556842.93 1640066.22 1742728.22 1485516.47 CDP-ethanolamine 0 38299.58 13303.59 52228.93 75918.02 10207.4 87762.79 53197.98 9892.78 24683.2 0 70322.14 5948.68 0 54199.94 13259.84 93908.28 5920.06 49049.17 13451 0 0 0 36227.35 52629.46 0 0 4259.67 22601.72 15793 0 11427.66 48363.49 Tyrosine 2044817.88 1670311.38 1504632.62 1421331.62 2220158 2627944 1394303.88 3776100.75 4344798 3666330.75 1601004.87 1952421.12 2860116 2146219.75 2619872 3867467 1762123.7 2724003 561022.56 2154784.21 2383434 2288964.75 1587838 2585222 2835102.25 2430153.75 2281691.25 2477014.25 1387192.38 1702356.88 1614916.38 1313140.88 2222168.25 Uric acid 6756216.18 3845465.6 1187611.04 1156739.59 6602532.22 6231894.19 2918495.51 4401842.61 3881984.13 8371810.61 3503692.48 2361970.62 7530494.24 4298248.75 3818.14 3919865.77 0 3766256.52 0 2394635.3 3976450.41 5745032.51 2975320.47 4783274.66 6129236.3 4169303.76 4325756.47 831541.69 0 1669678.6 2864234.6 1849754.52 4470854.93 4-Pyridoxic Acid 314007.34 134707.62 73278.41 110281.26 206275.5 190784.42 132629.11 141008.7 114928.16 207506.3 151702.66 124328.79 161908.08 105696.95 68438.85 78878.84 93280.72 112940.99 34777.3 336512.78 104093.55 119563.45 194037.05 307823.72 281029.28 238229.08 306018.53 241173.49 52058.11 103000.25 79810.39 73796.8 176733.33 Glycerol 3-phosphate 233069.37 645155.21 208770.36 507725.33 465469.32 180119.02 185481.61 122771.93 162872.17 281373.6 212084.51 167971.49 398593.24 433631.83 731530.62 272516.91 1225633.28 614268.65 393900.59 301131.46 310561.37 339160.9 189330.15 445171.6 390459.99 312856.69 501921.17 355985.14 392511.08 409192.64 341407.97 321280.53 354772.53 Guanosine 126932.39 102721.71 52462.11 83980.25 24618.93 28320.02 57013.71 62339.75 79838.91 24614.49 56165.46 48352 84504.68 122714.48 136183.91 143958.53 63031.41 135547.58 72797.45 65506.94 70404.16 98271.77 24965.59 76450.43 78256.98 37682.75 39469.2 32614.69 39156.21 63306.84 55072.14 58193.63 21252.84 Hypoxanthine 513225.5 1014134.77 243230.12 893983.14 739623.78 338657.99 467574.74 160802.42 483282.72 693474.58 80751.65 397511.46 323125.72 393076.49 1078461 163543.5 1628278.4 878246.37 1424676.29 247857.84 478482.18 318766.11 250112.48 964515.38 831152.01 180600.97 658856.85 242868.02 362968.72 253875.49 238157.91 401067.46 116470.61 IMP 9581.04 344465.7 343394.28 1074122.76 145271.01 21195.24 10637.75 0 16492.57 4843.87 2774.97 24433.22 0 3625.55 291566.24 13752 3863939.92 32984.94 194160.36 9718.74 19573.52 31471.07 0 57740.99 3183.99 9113.99 15076.15 7948.49 552773.76 43019.82 10157.75 44799.61 37295.48 Orotate 266610.75 167810.83 230084.57 188368.92 248083.27 180238.88 202444.67 160407.86 167673.42 199470.86 181749.14 153944.86 176110.44 115762.09 170808.83 211374.12 183822.05 133079.48 64447.73 217846.95 65635.16 149315.11 184843.3 137485.31 214512.38 125268.22 113930.29 149974.75 114458.35 143774.66 143200.58 98359.04 155215.58 Propionate 585888.43 809507.63 1131184.76 731933.29 1741723.94 2089066.82 1139642.74 2538732.59 2062674.55 1688075.72 1446373.65 1397199.52 1845566.53 1338856.42 1518972.92 582848.95 797717.25 1650112.6 481739.59 754994.37 1901222.46 1329262.61 427188.38 418409.22 604235.21 420622.79 392506.27 328717.23 243534.57 399910.52 932113.14 306253.93 370148.66 Ribitol 203398.06 237803.04 232018.23 204972.59 326086.99 177914.25 233912.75 199617.18 162335.96 246077.96 261925.48 202319.87 347791.6 317793.11 295833.46 301678.29 260139.77 324050.18 214562.06 352084.76 438251.01 335889.83 202306.48 298326.86 336501.36 311761.59 236191.98 306099.51 180139.1 221606.29 277046.36 202990.19 231571.01 Taurine 49963773.74 61905157.32 36918456.16 43401009.04 75257297.46 42284578.16 45772908.67 50027390.9 47093518.65 66027935.56 48697758.99 48924462.65 33671007.02 31300009.4 49583643.96 38157078.24 72559740.01 37691820.74 38212444.12 26656710.86 32363396.94 35565773.45 27126767.34 36493478.68 42919473.28 32234889.75 30003730.09 27516624.18 32030120.54 36941673.46 45008748.67 31763725.48 39570854.78 Thiamine 174521.72 304461.98 183331.74 229584.84 199117.36 129635.17 109583.82 148565.65 166843.3 194243.54 112501.1 180825.77 182138.84 192306.86 254536.64 245086.04 311198.01 197419.64 170632.12 115239.02 166169.73 192540.93 117623.59 202778.91 140366.65 145971.71 175740.58 175350.92 168464.95 160091.73 156769.61 149004.42 186180.1 10-Hydroxydecanoic acid 353077.65 226628.54 278029.12 184114.54 379915.52 208785.96 327600.66 195924.46 147250.62 328171.72 378171.04 429142.93 722554.41 445085.93 234942.73 336319.45 190584.5 561489.87 60700.12 216026.31 393029.91 387664.49 203372.06 333784.68 284348.55 399453.35 195915.89 138789.86 176459.29 150243.85 262440.78 223729.25 71876.09 3-(2-Hydroxyphenyl)propionate 1597835.38 1762354.05 2033552.63 1643912.55 1432498.96 1594892.78 1263480.88 2239270.67 2002347.38 1861058.6 1367465.52 1813387.37 1352223.38 1454862.95 1190385.1 1003514.21 1336134.26 731624.24 320487 1124061.91 705566.03 532598.51 1258041.38 848952 1118927.49 1132559.09 272552.04 558805.28 374960.29 640642.01 650763.46 484608.22 404465.18 3-Hydroxy-3-methylglutarate 711286.25 980774.69 805244.31 636444.31 1948442.5 737690.56 961218.5 447891.16 295684.69 2139550 1078676.5 1081217.88 1747254 1526368.12 1093158.12 565737.56 816601.31 1298764.86 366324.75 889014.31 1847668.62 1128211.62 409077.84 464615.5 507115.78 403374.09 373659.59 340054.31 161646.27 311838.22 894608.19 265855.19 296354.62 4-Hydroxy-3-methoxyphenylglycol 1919973.32 4392756.09 1928006.15 3198437.42 9402.06 7342.23 8665.5 27123.07 25246.04 22933.22 20302.22 18541.11 2355847.86 1850659.11 3457248.62 2426328.88 4083011.27 2255894.39 5529013.16 2232861.52 9098.62 6652.08 1854021.27 2926222.81 2249752.38 1759666.46 8186958.25 2565053.08 2850404.73 21014.35 13270.34 14682.89 10365.22 5-Hydroxy-L-tryptophan 5549.62 5592.48 5167.82 5034.87 4995.85 5839.34 3429.45 18363.24 8415.41 4793.22 0 0 6868.12 8550.28 116483.22 5897.96 191324.88 6729.4 221544.44 12384.12 11747.03 22566.08 4143.94 8732.04 13322.37 5535.37 7658.37 35858.57 44537.95 3546.06 3905.43 7637.32 4328.49 dGMP 10280.11 1505442.12 601202.02 2462580.98 1585720.88 332903 718065.9 353346.76 312464.21 456575.44 3327.42 322631.99 10839.87 4842.76 538184.43 34399.92 3583161.53 67383.24 687273.75 91394.46 446530.28 163483.08 0 468039.07 147391.19 6775.75 8933.09 13615.56 987729.94 182081.2 48221.07 142385.96 373186.37 Dimethyl-arginine 17618.36 26737.56 28419.54 18551.56 13844.59 15671.89 14374.85 25893.9 17930.46 24728.96 17165.51 21269.45 26967.14 18205.29 25385.91 30919.01 23363.56 12026.49 7927.98 25623.17 10412.2 14662.26 11557.23 25110.32 19554.09 37529.66 16816.71 18184.04 16116.52 16138.43 18362.9 16243.14 18904.95 Hydroquinone 17698.68 49145.38 8173.55 18518.85 36706.27 117494.54 16369.81 45549.23 123354.79 6655.37 8232.4 6811.36 9770.23 39500.82 341415.59 16174.7 280890.66 6024.13 157701.8 32925.12 4593.52 74814.44 28406.52 52414.84 99840.54 14188.15 81184.34 231923.42 79001.77 34600.68 10712.01 26904.86 8487.3 Malonic acid 788448.81 2600557.38 2382269.66 1350205.3 2403540.81 288120.49 1731309.34 199058.17 104937.11 2768976.95 1554395 2399854.98 2880419.08 1938707.19 1988280.82 1555815.72 3421919.09 1578318.54 1797701.39 3169917.84 2122605.52 1669280.36 265649.22 442357.14 501531.56 365163.6 238665.36 329064.33 204299.29 179876.37 2506278.59 305004.48 272395 Methyl indole-3-acetate 2393813.02 1280914.95 1257854.28 1379815.1 2338344.75 2829911.32 1822499.83 2925810.44 2166593.77 2524304.95 1822614.23 1453967.77 3788331.41 1731069.09 936492.4 1169114.44 1161817.36 2198178.69 86076.79 2392607.19 2852389.72 2078423.79 1314289.6 1434591.1 1415325.75 1146253.59 829571.46 1073243.71 265840.48 1015810.24 975194.33 682666.51 842677.05 N-Acetyl-Glucosamine 35846.39 43349.92 26224.38 29918.22 55603.5 15869.28 19205.88 11067.59 11779.68 21543.54 25966.95 22108.67 22289.61 17840.48 15463.41 21147.65 18384.62 32179.49 20108.66 16920.98 14072.39 23633.14 6203.52 34036.77 24113.56 24684.26 19668.33 21131.23 5379.58 18073.16 19150.89 8936.7 30320.24 N-Acetyl-L-alanine 234268.37 255423.58 269268.27 184540.81 196096.25 233652.21 210645.26 500321.78 616311.97 384894.87 182074.98 313314.11 132809.65 122070.53 108394.77 131683.25 102776.35 85077.52 78031.22 132306.25 94455.95 81364.73 79768.62 117314.24 143359.48 118739.21 109363.42 106170.5 60866.33 121292.81 162181.55 94053.54 107897.1 N-Acetyl-L-phenylalanine 463458.3 752410.28 327323.52 334155.19 1173692.61 1163712.79 477195.58 2916721.16 3981740.74 1910256.81 594397.75 800567.4 370994.39 266476.11 461123.07 314992.76 342426.74 453841.99 978514.87 462635.94 745126.32 535627.95 228163.89 430808.65 600296.12 226485.73 1540673.91 622225.97 130724.37 440991.65 428603.78 209594.84 612360.09 Quinaldic acid 0 0 3297.47 0 0 3791.45 4467.21 4735.81 5387.83 0 3073.84 0 4355.83 0 4520925.5 0 5613686.5 0 382241.84 14704.22 0 0 0 0 27059.66 2981.55 0 1323919.88 4542018.5 13173.09 6748.53 16228.64 4914.65 Xanthosine 56433.96 45734.73 33551.89 46114.91 44809.4 64110.19 30399.31 34493.27 31537.75 35831.01 24242.93 17539.4 53702.21 58713.95 70411.41 37756.59 70936.68 132625.3 83500.16 40221.82 44834.04 69688.67 13535.09 86351.16 117641.65 66319.24 150442.33 52901.4 21339.34 34327.86 9334.19 30661.96 94313.01 Xanthurenic acid 23342.62 11555.12 19698.14 7724.01 83834.02 870539.95 79429.69 143340.1 41696.24 46068.79 69656.63 43838.11 90351.9 203373.87 0 18639.21 8611.01 109512.31 75895.07 51908.02 99173.73 97551.74 24325.51 59866.11 85247.46 17889.04 124920.95 22913.06 1896.11 82892.45 30126 10331.13 48517.26 Acetoacetate 1927284.62 13590868.31 30971965.62 11316787.66 4899866.92 1633369.44 6364658.62 1827826.96 875204.53 5205486.58 7259379.97 14368437 5364400.62 5713824.27 6959720.94 2224576.99 8829573.41 5522082.67 2872473.68 5392396.11 4788598 1928236 365898.32 396963.39 317401.07 483950.97 154925.56 130676.22 431266 503452.04 5167296.52 259031.83 218771.35 Alanine 4769457.48 7270476.86 5586036.17 7206682.27 6795613.02 3752402.05 3673645.19 3490177.95 4483389.3 7001904.3 4599947 4420614.44 5293839.05 4420097.53 8790184.23 7198504.37 13899335.45 5236867.41 5560961.78 3801987.8 4696620.54 5295866.77 3228648.53 4826235.52 5033837.68 4237295.34 4664620.03 4716785.27 5935891.73 4529561.36 3911480.02 4449253.52 5424488.13 Alpha-Ketoglutarate 680814.51 198045.72 409112.82 281308.59 732051.46 375254.45 741632.19 138582.97 77914.24 1111215 1016032.56 972883.98 3854380.95 1650071.76 1804192.65 2141560.53 59940.06 1714791.1 321641.85 1282891.22 4252677.34 3790587.98 1956444.88 2212577.09 2062835.41 1398735.64 1831475.66 1490554.6 192841.57 1048269.8 1761772.32 582937.6 1076405.46 Asparagine 629990.35 725079.95 652517.8 610052.05 535581.27 375512.58 390182.84 504477.28 664580.66 673604.46 474823.8 635626.44 825258.33 756333.62 1113913.87 1106833.38 915954.89 708966.52 570994.8 652519.03 644047.95 605625.67 338794.2 634959.01 632378.82 638513.22 554945.34 525669.88 544442.06 423499.35 506508.87 432070.97 401957.05 Aspartate 157135.05 278943.28 101619.45 143693.94 151444.66 87331.41 111855.75 118571.41 165652.95 94838.38 123689.18 91117.19 112651.97 123390.25 287004.19 164937.62 314681.72 82252.79 240920.08 83786.02 83512.78 75964.34 84559.01 149887.89 114143.59 137179.95 130016.74 78427.4 119191.15 121164.79 95130.87 109459.88 62424.4 Fructose 6-phosphate 11157.76 31617.42 4021.82 13009.77 17666.02 5618.28 6237.17 3739.49 2911.13 14624.47 14039.75 4108.62 27019.23 25051.73 50279.44 26651.15 29847.06 40443.09 52906.07 30083.44 15195.31 23509.13 7978.3 62490.2 37035.68 37176.02 47399.77 45236.19 15662.73 65822 39855.23 31721.35 52278.71 Fumarate 80437.15 174800 60827.16 105777.7 387976.36 59217.86 101301.15 59541.6 47746.22 209000.7 109395.08 100745.62 332002.28 190575.15 314110.38 169733.65 286895.65 276650.35 161122.99 119470.38 313620.02 393001.79 168704.42 289721.77 269050.96 112209.71 212198 156706.91 129270.67 174972.61 159592.37 177517.91 172018.59 Glutamate 1733641.44 3991548.71 1233174.83 1946390.46 3364688.77 756519.57 1400588.14 877480.87 1136201.5 1293744.26 1466034.6 1215553.84 1834477.46 1526694.75 3532011.92 1550258.89 4526912.88 2162273.4 1983231.38 1171627.48 1659042.46 1542095.68 1248240.24 2331838.3 2171019.34 1387409.69 1458674.51 1405837.86 1624719.66 1604070.16 2448670.88 2019383.46 1120024.91 Glycine 576482.89 693189.67 587102.67 643166.07 540952.89 325279.81 431557.46 365216.52 435282.94 612438.78 398666.98 496302.42 972865.52 1020775.39 1238493.33 1323891.64 1133956.22 857776.39 627888.38 816119.27 643544.38 593851.87 520537.33 840930.43 876292.15 1141402.4 704364.14 683203.25 592348.59 530017.2 761540.17 709457.15 649285.2 Isoleucine 4329466.22 5160820.09 5186921.14 3552667.7 7581629.94 7395941.34 4471914.39 10975278.19 12216803.89 11039489.8 4651547.57 6487452.84 6780548.33 5435292.27 6018572.16 7305489.2 5255850.2 8024420.99 4602873.22 7041309.31 6990679.95 7267766.32 3374818.5 4577381.22 5364208.63 4824223.62 5575190.55 4411826.14 2497295.49 4239867.56 5935042.72 3471387.11 4242521.41 Malate 1891531.97 5114814.73 1093599.75 2902397.06 12125074.5 1091378.19 1712220.31 928443.12 494397.73 5098173.81 1986422.4 1679624.49 9146486.53 4495570.3 9514820.09 4023710.58 8004984.97 7190632.91 3427047.95 3647055.84 9713678.53 11318343.38 2529574.37 7248366.72 7464677.69 2913100.6 5747105.8 5067155.55 2978202.13 4235865.3 3149308.77 3513526.08 4196234 Phenylalanine 4754239.41 4598811.43 4974063.58 3807740.33 5441273.38 5126510.66 3830273.89 6662116.68 8519980.83 8597401.09 3825840.17 5216098.18 5614924.18 4225901.18 5217535.71 5516519.96 4596815.09 5032659.18 3309078.99 4988346.32 5173344.16 4388118.43 2895795.53 4066867.97 4950302.84 4065510.91 4546742.72 3778589.98 2280807.07 3357992.87 3720779.72 2548109.07 3223716.53 Phosphoenolpyruvate 0 23528.15 0 18438 9847.36 0 0 0 0 0 0 0 0 0 31333.49 0 89718.72 19500.02 28963.34 2660.75 2753.82 0 0 4994.98 3918.49 0 3960.37 3516.1 40089.72 10101.93 0 20831.82 2853.97 Pyruvate 4419264 1295727.85 323082.45 1287844.8 9720937.22 5873708.8 8140797.75 1790008.95 2918703.87 7084232.92 12527521.88 11249526.97 5938185.62 7865721.12 6737006.05 7231644.88 468300.07 3831597.25 1490840.13 859040.73 5819532.75 7458892.95 14110319.41 9470747.8 7095262.89 3267156.46 3884872.25 3347616.78 2070623.21 7523014.8 7344766.58 3627326.44 6950869.81 Serine 3201006.15 2985213.84 2801415.16 2561021.82 2110779.94 1530730.83 1616340.32 2224249.66 3103619.78 3463358.22 1739884.34 2403368.26 3025239.56 3019925.54 5274446 6062746.2 3907736.19 2489233.1 2416815.43 2533199.11 1977891.53 2014984.53 1841025.69 2995880.87 3010215.06 3104192.18 2858405.99 2469441.12 2325676.28 1817827.76 2274791.77 2197492.36 1899161.99 Succinic acid 7130481.54 15161166.31 2424998 5351183.93 15113484.47 4138459.33 6942763.15 2967245.4 3404709.65 16577680.93 10185442.04 7378362.03 19495379.14 19197543.89 21581923.37 11588385.68 10521185.33 24656704.89 6382076.72 6927090.42 22301655.06 16870959.65 8495736.89 20699448.3 16429376.67 9830457.73 25387383.61 13865998.32 4799526.8 6080932.48 10906980.99 14942255.37 6472563.47 Threonine 1545935.52 2381894.03 2268291.73 1558503.1 1555595.12 1057340.44 1324044.21 1504766.41 2211338.49 2154800.1 1201756.85 1768357.09 2038836.69 1915114.8 2922233.13 2716430.86 2676408.88 2045968.03 1115900.67 1672174.33 1620708.41 1437169.84 880849.69 1615246.8 1539970.97 1572953.67 1541349.37 1098510.49 921154.98 1010501.8 1339085.85 900708.85 1073745.81 trans-4-Hydroxy-L-proline 416002.02 519707.83 622624.95 486341.65 223904.8 90600.66 241991.36 66186.34 107993.55 353571.49 201868.92 283201.1 266005.54 232415.5 304466.62 444077.78 290122.44 197271.41 140575.08 248058.07 119125.91 103600.24 258736.14 455988.7 402280.47 446581.74 253363.5 469271.03 374839.44 308976.38 272092.08 266269.75 321042.28 Tryptophan 6002772.37 4862074.66 6756159.77 6047173.56 6949821.23 6374567.44 4062842.59 8262866.88 8000601.9 6459095.12 5410433.92 4886682 9000221.6 5613900.19 4188279.37 8032333.24 3695278.09 6040957.69 259453.11 7243306.17 6490539.26 8655662.12 3052472.35 4440828.59 4791626.91 4113824.59 3405512.5 3107225.91 2061035.71 4627053.17 2794648.91 2718383.22 3629414.89 Valine 4477074.67 4642159.42 5063175.06 3552861.94 8065449.68 11333824.08 4552577.32 16219760.8 22416897.58 10450989.42 6083966.37 7304972.18 6977884.16 5900227.49 7128837.91 7204700.38 5451577.71 9833156.13 4399391.44 7224888.19 10494631.88 8529165.06 3394928.19 5277286.75 5440823.33 5384925.88 6282401.06 4641069.46 3037715.39 4246309.25 6536948.67 4076201.12 4979468.92 3-Hydroxybutyric acid 23753154.91 71594707.29 117860701.2 44179221.94 51602132.74 20093417.76 58786897.02 12687134.43 7725406.53 60564062.46 43285024.8 56717995.41 78530890.37 61936383.76 52433679.25 18477021.99 55668453.71 64240682.43 33442454.49 61798389.25 62959999.93 40267084.77 5928820.94 10076437.09 7431903.16 7635847.75 4366190.27 4475621.08 2230323.12 4647278.7 34299032.88 3877810.63 3011546.83 Adenine 11738.87 24210.96 21888.84 25443.88 13806.96 21365.38 11185.26 31445.34 18400.69 10622.45 14812.99 13292.71 8461.21 5385.73 36796.06 11312.22 14679.44 15950.21 21977.2 21496.15 37864.64 12546.84 8295.04 14135.88 26490.45 13174.99 8876.05 4014.65 37306.96 20549.81 5099.58 9935.39 10445.42 Citrate 376434.59 1200506.5 215441.19 1821144.38 1212942.38 288307.25 229420.61 133492.42 113090.38 390570.41 240367.38 213771.55 1572635.5 1323528.38 1925351.5 1298262.12 2439255.25 2229988.5 987044.75 2481814.75 2487045.25 1778716.5 833969.31 1100331.88 1517295.62 2481243 1320649.38 1405867.88 883890.44 1493824.38 1119000.5 1299036.62 1188829.5 cytidine 5'-monophosphate (CMP) 5294.13 38056.05 9528.57 45105.2 43565.31 4109.57 36735.04 37550.56 8101.19 8590.49 0 29268.96 10256.6 4491.49 51754.2 6711.69 101264.83 14976.48 74053.09 18547.62 5225.03 9003.14 3172.99 21729.06 20231.04 6895.8 0 9805.19 40985.07 14928.96 18683.81 5665.55 24205.65 Galactitol 488468.34 357678.87 326252.63 360951.57 328894.78 332711.18 308100.86 239789.73 191566.64 443363.84 300698.44 261112.82 403926.82 330817.02 501498.68 503265.43 500948.41 342162.21 270923.21 310793.13 300547.88 418936.27 1296207.08 716147.95 757442.97 546695.1 828646.52 505246.48 374879.02 439537.83 317500.44 330354.83 509038.02 Gluconate 2135193.11 1763730.69 1534103.31 1566832.31 3055781.89 1142336.44 1786258.94 472081.26 342908.92 3096371.73 1828518.49 1601858.24 2997499.58 2366222.08 2264208.3 1810844.02 2057261.3 3760389.83 882172.07 1755191.81 2297035.61 2272261.09 3682839.63 2860348.83 2725797.91 3662347.94 3676631.27 3656025.77 1036633.12 2035053 4685457.62 1449135.25 2737577.86 Glucose 24472625.35 11567040.71 15818030.83 15584110.07 11973467.62 8439992.37 9827596.55 7473736.61 5826050.85 15337231.84 10151939.55 11571471.66 20964673.88 12645484.21 16171453.53 17595426.03 15744476.81 11719381.21 6971778.44 13130695.34 11331666.76 15842144.97 21161118.27 30089563.14 31009758.61 27547635.55 27880988.59 29496444.63 14385709.02 20536274.9 13499970.14 15944046.82 24955541.53 Glucose 6-phosphate 39796.46 103191.27 25177.01 71281.48 53287.57 10255.27 9074.43 7653.1 7778.85 37936.05 68868.02 24355.22 87810.51 130007.48 205880.65 114276.85 51027.15 182522.58 233669.17 150394.33 88465.95 124378.43 90127.25 277147.63 158734.63 186058.8 208722.08 201765.43 16198.52 214342.12 199104.15 161953.58 180897.38 Glutaric acid 164941.08 157097.77 141550.52 118758.09 481638.16 147839.44 113127.62 125731.98 116852.16 362156.28 108159.45 142211.23 373122.72 348591.69 226339 177650.27 190302.83 415748.92 251995 206097.12 548811.88 348584.78 217490.17 216016.25 210422.25 186381.88 305123.28 192713.42 117449.43 125104.09 203741.17 117780.59 158947.62 Leucine 7533392.79 8250652.18 8104836.83 5788635.78 12003805.96 14075431.36 6561966.99 21086613.98 27001067.71 18953913.96 6918067.09 11880260.41 11207538.07 8309381.62 9066026.62 11200129.65 9426755.19 13075870.21 7523216.43 12632295.71 16809658.18 11658641.4 5936291.44 8679958.21 9906856.53 8631806.89 10339263.25 7535353.69 4888711.79 6470032.96 10167020.39 6086378.98 7718055.68 methyl beta-D-galactopyranoside 1033349.13 777429.98 656800.73 1010162.24 1207121.09 966993.8 975844.67 1120492.06 954707.07 1215998.61 1138253.06 1177542.91 869984.4 541910.77 606842.29 691828.66 693681.42 747815.74 344905.78 652452.67 651121.2 755558.61 1332428.14 930740.96 1079313.1 727461.58 689543.75 1113172.82 542524.93 872281.61 955227.23 805005.05 978993.63 N-Acetyl-asparagine 258279.62 233535.14 219856.76 239672.42 238470.88 212335.87 199728.57 188851.45 207015.77 262191.91 238408.2 248228.75 329504.86 337600.59 292274.57 274799.74 272313.86 233754.17 199141.44 174535.16 217009.73 205850.34 312047.15 265133.7 248012.82 247495.46 247351.8 185016.23 215773.66 233868.42 242808.89 202879.57 223851.86 N-Acetyl-glutamate 93809.82 155827.67 48336.42 63216.27 264198.33 172807.62 74888.46 97629.47 62740.88 143650.62 78134.45 67552.79 202496.41 171062.74 240921.3 172941.92 149369.23 160881.18 93355.47 105970.91 171293.01 145738.66 87879.44 153559.93 100547.57 103922.18 153955.44 90793.35 73030.8 110485.97 111864.07 101807.39 81611.42 N-Acetyl-Leucine 488893.1 762588.25 532731.47 559475.46 1641670.48 1208460.34 1577093.76 1328215.41 988893.85 1504939.85 1586877.71 1469571.75 1722872.37 2388219.59 1191232.5 568187.21 718522.8 1818756.93 897132.21 1009507.25 1661812.13 1035286.72 339640.58 591043.47 899155.69 602493.6 1107104.47 539879.89 173244.13 830018.16 1359944.25 265974.11 673556.89 Pantothenate 1203932.54 1426833.95 1698216.15 1123526.61 2121155.76 4573296.52 659115.43 3346734.59 2636878.22 3141321.75 1105936.02 1844216.69 984785.91 527433.93 1029559.89 1064431.77 1368544.83 598644.7 1296648.53 1087876.8 863815.73 707820.72 429306.02 675428.75 793186.47 552818.27 1064021.06 847362.5 420146.69 632255.65 387009.3 568581.79 458045.6 Salicylic acid 36988.6 44511.21 39617.96 19997.11 79078.55 89336.99 64064.24 53361.31 411193.84 60647.16 64798.27 65416.94 46228.41 62702.49 182465.88 19871.72 168045.98 23348.89 217124.27 22374.39 41083.32 76282.98 84520.35 53980.77 77383.91 48554.04 31455.85 79357.66 56220.07 59799.44 113969.77 27524.98 38101.46 Thymidine 375670.77 533259.69 400511.61 348769.82 604711.96 569802.72 410062.34 900054.13 1225411.1 873061.56 599745.54 861283.57 487029.38 349452.03 527939.13 482689.16 502952.52 345128.65 110781 207864.35 355078.41 402585.65 276612.58 344081.1 374813.52 359895.5 293159.69 295233.64 203342.59 291681.43 509364.92 401626.04 433952.92 Uridine 1134581.28 1141250.81 452448.71 536461.34 1423412.98 1216418.05 1049292.69 646888.36 796290.24 1961716.36 825719.55 641499.96 1200583.83 788587.49 899413.37 746175.22 535891.27 1350838.95 815237.66 697656.96 1145216.29 928583.02 1063544.59 1504202.41 1212226.82 636692.21 1167274.87 1054125.42 287911.38 521027.81 905369.78 672042.81 472665.73 uridine-5'-monophosphate (UMP) 7374.86 427433.38 166335.36 523542.39 454743.35 72694.69 186931 121022.35 83586.21 120808.63 11104.82 131693.8 8405.27 5191.07 250246.96 37138.89 701461.48 47408.39 209814.72 40573.61 70184.71 57310.92 0 182712.07 68260.33 10941.75 3149.47 21639.88 183563.31 90176.55 46090.99 52261.37 104374.89 2-Deoxyuridine 467768.35 777827.74 546310.69 531786.48 739241.51 661436.24 507144.42 930475.1 1385010.09 827913.12 688669.68 709176.44 524469.8 417713.5 579684.98 427488.01 482621.18 416341.99 431177.51 256799.53 363221.51 455719.95 384191.03 432311.9 493431.49 452308.87 409587.22 419750.25 339583.68 405078.04 671651.49 450049.49 498776.7 2-Hydroxy-4-(methylthio)butyrate 101823.69 129044.79 97433.71 142611.6 99058.54 97657.77 98822.61 170370.44 193270.39 93655.22 127211.77 87398.89 128362.81 136119.79 202593.51 58372.96 121470.51 52990.15 50651.7 53501.89 68821.45 59427.91 249598.21 69377.65 158841.2 134760.08 63110.52 72922.97 62356.05 127956.38 124049.1 100298.12 88071.18 Fucose 1376387.45 1364942.1 1530670.74 1709914.63 1086057.34 1133427.98 1084989.67 1528492.56 1217228.45 1315876.4 1050222.96 1274313.5 1542962.72 1452926.44 1609514.17 1830373.39 1672802.98 1349844.07 920090.88 1636907.86 1091692.43 1179122.31 1154544.05 1743301.1 1453610.43 1488677.92 1367757.69 1450594.64 1177663.17 1083985.05 1322576.33 1006459.38 1106993.59 GMP 22905.2 358537.43 120863.74 372627.56 282011.79 64437.04 110043.67 53711.75 64885.96 60641.15 4842.35 39408.08 40169.89 47873.11 266028.63 96799.88 730626.98 129190.74 202194.12 76880.86 99877.21 78476.13 7214.15 251472.37 117110.51 45126.34 18448.21 41078.89 166752.85 108809.99 59491.23 75468.91 75484.78 Hippuric acid 121479.66 41586.85 23395.48 112946.04 129683.18 9748974.51 252788.49 827763.88 772055.08 98587.57 63830.32 102015.88 262529.61 824596.85 334966.32 293943.08 150448.12 63752 92395.91 76875 120485.28 529760.89 1825817.69 1129164.41 1934388.83 430034.4 2298951.29 1483239.63 622758.1 5172296.94 352993.77 837290.26 795582.4 N-Acetylglycine 3106419.95 3085763.72 3680161.36 2738465.46 3409069.05 2057245.92 3171523.34 1444503.67 686899.75 5136499.86 3560454.23 4162262.8 4263025.95 4462641.52 2909419.79 2549456.41 2157339.53 3027789.74 1508691.93 3218795.27 2391371.78 2209553.99 523238.19 824898.21 998326.67 1262538.14 513194.22 555521.88 379466.85 776603.25 1881169.26 800072.2 863845.55 2-Oxoadipic acid 22876.26 14999.15 19805.76 19316.86 29874.52 17341.21 12050.7 18101.89 15492.06 20415.49 15591.69 20746.05 20037.96 19224.48 34432.2 20576.77 20280.37 25219.12 19162.85 21556.65 34243.25 17484.67 19876.71 11405.84 23481.94 23670.16 21935.89 16687.64 18917.78 13790.15 24976.26 13886.42 20358.58 2'-deoxycytidine 29705.56 46401.98 34264.93 11916.21 33081.7 29515.29 31071.04 80728.78 72675.85 80893.93 41731.32 38263.54 41592.47 27791.79 37805.17 42762.94 39043.41 25468.43 23569.97 22684.79 9567.55 23861.71 31196.41 18857 33954.08 34531.16 29324.23 23465.03 14243.75 21061.76 18415.65 21766.74 28058.27 3-Dehydroshikimic acid 32185.19 21180.76 18386.75 24600.12 45435.64 12764.56 25870.66 15601.89 80874.88 13218.47 21835.41 42801.46 45305.35 36424.24 46445.96 14682.28 24961.4 29553.1 13694.16 28501.37 12203.19 40780.18 14957.3 104220.98 17140.37 15713.97 70320.38 46750.11 25859.7 29363.08 84152.65 20576.86 68310.32 Ethylmalonic acid 1181879.88 595542 709611.88 811253.58 474843.05 428047.98 476654.38 390798.67 328026.03 674714.21 479340.7 570629.03 970652.7 923914.67 796550.06 777936.24 672208.25 651936.52 422702.86 747453.49 578857.87 695860.89 869800.19 1201608.24 1392826.51 1037417.06 1222836.25 1280530.59 697591.74 893357.33 649188.98 679629.26 1040739.73 Glucuronic acid 789708.39 689634.49 535604.08 576732.87 1077161.41 639601.24 657526.47 505232.34 427540.09 920424.89 727583.66 816966.06 1134073.17 880154.91 961751.5 860515.08 1064909.01 1052923.21 2251781.52 712650.83 748023.48 882064.58 1390028.84 1264087.15 1265872.98 1222180.29 1712348.72 1227601.68 604633.62 940756.12 1687232.65 777829.64 1359965.27 Lactate 390597503.8 318451450.8 123559634.5 142985408.7 362636962.7 167696782 273111274.2 163612742.6 159669814.9 392367143.7 309592629.8 308761389.9 394585496.1 370216187.2 303021470.1 343980087.6 206583590 342640754.9 132290100.4 237154749 279369081.1 283688167 362046946.3 456429166.7 422189695 362588648 431353351.4 272325972.2 123689050.2 239391869.2 376950305.9 328808298.6 270096405.1 N-Acetyl-aspartate 369271.85 866490.03 426955.22 1546076.54 671468.35 193324.09 210879.86 208430.82 490817.64 324985.91 364498.76 284752.24 467874.7 405859.55 1222565.68 339756.33 3720789.78 539721.57 1448764.49 384257.07 292300.18 584020.92 305549.27 1466835.88 615461.45 309076.79 504421.27 282102.85 659763.77 620756.76 411262.82 930429.2 541622.9 N-Acetyl-serine 964993.47 1017740.81 1113994.24 604061.81 701071.51 465579.06 368413.75 547851.72 532655.03 1163107.54 609743.61 834608.44 798936.93 927790.11 627531.65 572691.02 689342.2 460839.49 315581.62 413620.16 335996.68 299205.93 607167.86 626941.4 794493.26 959340.65 781692.19 379495.01 277398.38 319253.03 665216.31 271140.74 385851.13 Pyroglutamate 3616804.73 4399031.77 2697449.81 4203633.17 4351484.05 2188801.83 2788092.77 2135696.26 1924818.03 4411414.38 1537217.98 2814372.79 3961730.34 4523180.17 4701786.39 2764136.57 5354598.15 4482120.14 7126214.78 3394107.94 3030827.36 2765718.94 2005933.54 3776359.55 3602496.63 3519461.8 4605434.7 3562974.52 3006983.15 2097636.97 2899555.71 3442094.3 2362749.47 Threonic acid 1831807.83 1722175.96 1720854.26 1350106.17 479634.7 359029.06 245720.73 251370.97 197456.27 342500.87 320090.54 253385.78 802693.07 2402590.76 1367660.58 893671.86 1130135.2 629615.22 681659.37 1140903.28 254298.16 321466.49 165512.32 1193618.26 1300249.85 2677626.79 1230837.49 968129.76 535203.49 322539.24 316679.32 216823.94 284435.98 Thymine 12356.36 34954.05 44381.52 60056.6 78862.64 61220.57 31293.01 68491.76 81344.04 60477.01 37846.11 72976.09 45331 54024.22 36156.89 38736.68 35224.66 36941.54 3268.99 16895.98 33934.63 23781.06 36377 99896.82 47580.58 55802.04 4209.81 24902.58 21085.2 34090.59 41065.62 41716.44 17430.19 uridine 5'diphospho-N-acetylglucosamine 10765.78 74542.26 39489.4 93674.4 169888.81 33183.47 126081.26 56069.73 26670.49 73767.44 25375.47 113607.48 0 62559.56 77043.9 17452.36 97949.91 32454.98 150715.21 11857.74 33333.45 13877.79 8477.42 75468.65 30679.26 61399.88 0 3508.13 62555.74 22197.86 35504.55 40505.62 42781.16 3-Methylglutaconate 2005390.03 957738.49 1293071.13 1271473 1019222.64 711015.73 784499.39 561036.49 484328.02 1289339.49 861056.8 939328.23 1697091.03 1042299.45 1221376.67 1416267.69 1314517.89 941077.08 572907.07 1088143.12 832530.86 1171722.73 1745486.69 2302184.6 2756424.17 2253670.9 2235014.94 2259883.58 1130683.73 1737820.21 1102344.09 1274032.57 1859312.51 3-Ureidopropionic acid 88288.18 138042.42 169030.33 78828.55 61074.84 199874.83 45950.77 140581.58 72025.83 40331.73 44809.74 33192.11 35969.27 73332.21 28295.43 18147.97 22052.16 70395.78 23458.54 56069.02 27505.79 20151.9 5798.94 15732.98 27785.23 34584.62 41521.53 31055.74 7901.4 14026.2 12558.85 3196.34 7191.01 Beta-alanine 402433.13 554063.76 731837.56 342572.44 187423.25 531788.51 96897.28 352377.77 186663.71 109355.08 94632.87 92611.25 119138.05 305364.77 117965.3 57037.25 91743.9 265279 75891.2 239130.15 73183.63 60006.65 18722.6 69980.03 71445.32 192476.4 168383.55 130179.73 34638.23 34644 36820.16 18675.01 27944.04 Citramalate 208027.16 464479.66 137332.23 259672.67 446225.58 202459.27 213534.48 176583.87 123214.29 402850.03 229035.49 273033.32 723623.85 554471.91 633053.39 454847.78 584769.52 479639 301873.72 360206.52 541608.24 387991.7 280903.8 398710.17 392145.02 304294.85 336824.26 214294.02 145351.56 264748.52 559664.47 257860.95 232870.45 Glucose 1-phosphate 15006.28 58127.39 16737.4 28473.8 34046.82 10255.27 20878.36 7653.1 8933.5 16820.66 25933.78 7299.15 35207.04 61879.11 96504.47 53031.88 41150.79 70188.98 101721.65 56016.12 51352.91 37277.94 39928.08 104885.4 61736.41 54020.84 76735.73 68741.51 14135.12 80856.31 61756.12 63388.76 73340.91 Hydroxyphenyllactic acid 808851.95 1117699.04 1029891.78 1139862.54 355555.69 503074.16 286249.63 732165.93 677937.08 408287.55 379021.97 368620.57 669258.19 653931.76 404256.85 633176.26 260604.32 728124.1 147912.01 1044512.9 489082.88 345581.75 399069.72 572665.71 816762.46 683428.94 648558.69 527136.4 117826.09 306959.17 233128.58 230619.06 329930.93 N-acetyl-L-tryptophan 279543.13 235247.15 226503.01 225615.55 389809.61 278109.26 204964.55 522444.76 403098.11 321999.12 239518.58 258198.69 249873.59 98909.21 53310.39 88715.95 54986.3 158161.5 0 182623.28 385143.78 213806.29 54564.18 111341.25 78588.25 99382.59 140802.05 63431.39 30611.17 84693.18 64505.16 34971.46 69786.21 N-acetylneuraminic acid 31005.74 40295.04 28754.08 31319.53 64656.46 39205.53 41570.61 43784.75 35806 58072.93 55421.91 50022.84 47891.77 25786.2 39218.18 25481.38 47543.97 33126.5 29773.4 23598.46 31122.05 33807.65 19519.62 27010.38 37236.64 22974.39 29115.71 25617.9 20468.97 21151.66 28761.69 23497.85 33723.01 N-Formyl-L-methionine 101130.56 91600.65 81469.09 77012.19 132347.77 167854.8 118960.93 131103.98 86591.43 120381.12 105775.16 159909.19 137360.19 94929.06 102677.18 65688.02 90014.68 84257.16 91383.5 69286.95 80670.68 80057.64 226067.64 159400.5 185855.38 112066.05 195023.77 129176.41 70020.38 227348.81 160754.06 103757.19 146056.02 N-Formylglycine 32289.33 44854.22 32880.73 24707.47 30769.23 15735.14 19433.21 14569.79 29108.73 40939.77 8617.81 32805.23 17006.07 84676.24 52615.47 41211.7 40585.46 33276.39 66522.82 39938.67 20236.96 21485.92 23774.32 23198.08 12578.34 42277.07 27008.34 159609.8 27841.02 25309.29 27030.67 30890.28 6213.19 O-Phosphoryethanolamine 50024.62 144966.8 40520.36 57058.55 128933.26 49753.11 73209.74 63399.45 49290.45 52227.36 41636.08 56166.39 59881.45 109498.4 158260.14 74762.57 186055.33 104467.15 145010.27 99441.66 73869.84 72203.32 42758.34 70150.39 87043.98 101653.05 55458.03 68446.77 61286.75 101044.31 77179.66 78988.47 78659.06 O-Succinyl-L-Homoserine 27549.7 37725.65 35914.21 35038.18 66844.99 18450.19 40250.19 3862.11 2904.27 73368.47 46404.76 66937.4 196248.88 139095.45 114684.97 96278.6 106108 178865.2 47935.71 117091.12 82075.38 126863.15 15615.25 33191.34 35062.07 38075.96 9541.51 16265.1 5286.6 21667.38 116599.77 14307.39 30554.42 Ribose 5-phosphate 92943.65 502661.51 88543.87 461038.63 328111.21 94200.12 89588.19 72229.79 63740.33 82566.68 45127.39 42199.14 202432.74 156180.26 555316.42 189701.89 641017.86 344533.53 481653.01 239434.57 119857.02 167714.14 65879.64 290329.96 207059.26 161036.26 109995.8 171249.78 264158.56 207112.87 163029.96 137736.81 89667.35 UDP-Glucose 6985.86 34614.75 10484.29 60278.18 128085.55 19658.42 59792.37 27131.63 22773.4 35238.8 0 31251.58 0 0 40310.55 0 96357.11 4461.99 163519.62 3588.47 6163.78 0 0 61524.19 5617.17 0 0 0 21090.97 13961.4 0 19367.43 14903.67 2-Hydroxybutyrate 2322337.21 3763684.36 5161607.69 2483564.29 4005673.57 3761099.05 3332973.63 2427868.77 2116655.73 4929220.51 3264979.84 4299245.1 2230059.04 2030658.76 1879049.06 828703.82 1497762.27 3343814.83 799760.39 1988266.74 3618370.14 2564275.02 829879.89 506302.25 653254.69 549464.16 664484.25 690003.81 410782.43 680456.11 1054727.59 546601.2 609176.94 3-Methyl-2-oxovalerate 4211783.25 3391467.12 6637835.09 3191714.28 3555544.25 2624009.81 2332126.39 3507800.08 2985088.45 5284154.91 3603048.23 5653034.22 7043102.5 5154363.53 4860711.12 6228760.25 3712838.8 4889306.72 1033757.06 5091118.75 3257217.52 5609575.84 2680908.06 3338430.86 3047460.87 3385072.27 1846696.23 1194647.97 1329542.57 1474704.66 2771262.37 1598429.94 2679293.05 Allantoin 3752096.3 3651546.97 3734564.92 3458784.23 4670363.44 6465104.54 2936921.72 7947709.16 6345057.61 4370331 3948230.44 3955355.16 4461803.73 4423318.89 3305234.17 3608264.27 3639187.33 2787444.11 2118381.84 3132863.81 3012354 3556316.64 3301209.09 3819771.95 5549069 5342229.89 3765842.19 3506193.89 2253312.73 4096511.53 3633138.02 2893663.53 4942655.86 cis-4-hydroxy-L-proline 33522.5 63260.25 30816.98 93942.02 45506.43 27896.52 22899.81 23698.93 45145.72 27266.37 26599.48 26183.44 33896.97 33521.59 62085.72 32332.3 223833.81 45798 114027.29 29546.38 23742.67 41167.07 30241.43 102184.47 38619.05 25124.77 38811.57 38142.14 47540.52 36659.08 24766.71 66593.06 38726.48 Citrulline 2234222.25 2001306.65 2319582.63 1802423.76 1883258.54 1566538.98 1235301.52 2821710.19 2197067.43 2645815.35 1494212.76 2123008.27 2283285.92 1526028.46 1898883.2 2296768.98 2013688.66 1826106.74 1047832.67 1784696.6 1577617.16 1978732.59 1602955.01 2053958.69 2024026.45 1860644.48 1802286.25 1672979.74 1257487.61 2002873.29 1813416.82 1373291 1523899.76 Indoxyl sulfate 1479785.07 883793.2 1313290.62 1219229.07 772488.82 4190758.91 910454.69 7951223.19 3522491.81 1426277.88 706954.18 491851.97 1036943.35 749493.54 0 663801.24 5874.61 494648.89 0 1511806.72 672724.79 1269221.12 635886.84 390262.85 591852.5 608492.11 1972598.41 675719.69 0 808948.54 340302.3 548381.11 874448.03 Inosine 5740606.38 7422065.31 3339850.84 8226026.38 3072856.22 1728387.35 3405728.25 2681720.2 4978740.68 2350789.51 1636982.91 4587404.13 2297924.41 2990683.45 7065691.25 4784992.31 7391885.07 3851860.61 5913782.34 2027434.08 3906105.09 3564009.31 1428601.41 5859607 4305848.59 1368446 1497829.99 1333398.62 4148591.36 3088578.74 2082553.81 1938691.14 1808903 trans-Aconitate 780745.22 710298.78 421332.99 823407.84 808427.78 485091.45 410751.3 275510.71 185077.36 819125.33 640282.32 562662.57 1335398.15 1075789.73 1170862.58 847698.1 1105247.57 906392.11 500206.81 846914.22 985469.64 903197.36 1013630.45 824713.52 1010969.53 1134203.34 808205.56 636519.05 413546.9 738053.68 1148661.68 684282.7 665004.41 Urocanate 203678.36 222486.29 161412.17 215392.02 250730.89 274377.41 232479.88 282356.69 249368.48 293669.85 217384.59 222318.86 157815.64 321396.27 226789.54 162907.83 238928.72 148249.83 270680.21 280981.27 272357.56 110234.62 69710.48 118940.24 118157.75 162054.27 270722.18 297132.09 158419.83 110641.17 159364.3 674771.8 93664.7 Xanthine 11455219.65 17815572.43 6610976.99 14435753.77 16010582.16 8524498.5 7904581.51 8743039.89 15484475.04 13072790.52 5342775.93 8626321.01 13622219.08 10966953.7 16980363.98 7299199.04 19121418.76 16410763.19 15544997.66 7599658.72 8999756.3 10523206.95 6541309.44 14850829.81 13438854.28 5237243.41 11693178.65 7765107.07 9026467.38 6428748.25 11081183.82 9947344.42 4940045.39 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z retention index adduct formula Indole-3-carboxaldehyde (indole-3-aldehyde) 144.045395 1.256 [M-H]- C9H7NO Indole-3-pyruvate 202.050766 1.632 [M-H]- C11H9NO3 Kynurenic acid 188.035172 2.073 [M-H]- C10H7NO3 Acetylglutamine 187.072281 3.805 [M-H]- C7H12N2O4 Glycerate 105.019211 3.805 [M-H]- C3H6O4 myo-Inositol 179.055939 7.373 [M-H]- C6H12O6 Acetylmethionine 190.054184 2.274 [M-H]- C7H13NO3S 3-phosphoglycerate 184.985474 10.165 [M-H]- C3H7O7P Ascorbate 175.024628 2.708 [M-H]- C6H8O6 Indolelactate 204.066422 1.818 [M-H]- C11H11NO3 C14:0 227.201355 1.203 [M-H]- C14H28O2 C14:1 225.185715 1.217 [M-H]- C14H26O2 C14:2 223.170074 1.228 [M-H]- C14H24O2 C15:0 241.216995 1.184 [M-H]- C15H30O2 C15:1 239.201309 1.198 [M-H]- C15H28O2 C15:2 237.18573 1.209 [M-H]- C15H26O2 C16:0 255.232635 1.168 [M-H]- C16H32O2 C16:1 253.21698 1.178 [M-H]- C16H30O2 C16:2 251.201385 1.193 [M-H]- C16H28O2 C17:0 269.24823 1.155 [M-H]- C17H34O2 C17:1 267.232697 1.165 [M-H]- C17H32O2 C17:2 265.217102 1.18 [M-H]- C17H30O2 C18:0 283.263916 1.144 [M-H]- C18H36O2 C18:1 281.24826 1.149 [M-H]- C18H34O2 C18:2 279.232605 1.162 [M-H]- C18H32O2 C18:3 277.21701 1.172 [M-H]- C18H30O2 C18:4 275.201416 1.183 [M-H]- C18H28O2 C19:0 297.279633 1.134 [M-H]- C19H38O2 C19:1 295.263855 1.141 [M-H]- C19H36O2 C19:2 293.248444 1.16 [M-H]- C19H34O2 C20:0 311.295197 1.129 [M-H]- C20H40O2 C20:1 309.279541 1.132 [M-H]- C20H38O2 C20:2 307.263916 1.141 [M-H]- C20H36O2 C20:3 305.248291 1.151 [M-H]- C20H34O2 C20:4 303.232574 1.147 [M-H]- C20H32O2 C20:5 301.216919 1.166 [M-H]- C20H30O2 C21:0 325.310883 1.112 [M-H]- C21H42O2 C21:5 315.232544 1.146 [M-H]- C21H32O2 C22:0 339.325317 1.118 [M-H]- C22H44O2 C22:1 337.310913 1.128 [M-H]- C22H42O2 C22:2 335.295227 1.126 [M-H]- C22H40O2 C22:3 333.279388 1.129 [M-H]- C22H38O2 C22:4 331.263916 1.132 [M-H]- C22H36O2 C22:5 329.248291 1.138 [M-H]- C22H34O2 C22:6 327.232635 1.135 [M-H]- C22H32O2 C23:0 353.340912 1.114 [M-H]- C23H46O2 C24:0 367.356842 1.125 [M-H]- C24H48O2 C24:1 365.340881 1.114 [M-H]- C24H46O2 C24:2 363.325195 1.12 [M-H]- C24H44O2 C24:4 359.293945 1.121 [M-H]- C24H40O2 C24:5 357.278168 1.125 [M-H]- C24H38O2 C24:6 355.262573 1.127 [M-H]- C24H36O2 CDP-ethanolamine 445.052216 9.112 [M-H]- C11H20N4O11P2 Tyrosine 180.066483 4.49 [M-H]- C9H11NO3 Uric acid 167.021011 5.482 [M-H]- C5H4N4O3 4-Pyridoxic Acid 182.045761 1.483 [M-H]- C8H9NO4 Glycerol 3-phosphate 171.006302 8.825 [M-H]- C3H9O6P Guanosine 282.084198 3.652 [M-H]- C10H13N5O5 Hypoxanthine 135.031174 2.471 [M-H]- C5H4N4O IMP 347.0383 9.129 [M-H]- C10H13N4O8P Orotate 155.009735 3.06 [M-H]- C5H4N2O4 Propionate 73.029434 3.315 [M-H]- C3H6O2 Ribitol 151.061096 3.847 [M-H]- C5H12O5 Taurine 124.007301 4.616 [M-H]- C2H7NO3S Thiamine 263.096985 5.933 [M-H]- C12H16N4OS 10-Hydroxydecanoic acid 187.133789 1.738 [M-H]- C10H20O3 3-(2-Hydroxyphenyl)propionate 165.055603 1.756 [M-H]- C9H10O3 3-Hydroxy-3-methylglutarate 161.045456 6.846 [M-H]- C6H10O5 4-Hydroxy-3-methoxyphenylglycol 183.066208 1.783 [M-H]- C9H12O4 5-Hydroxy-L-tryptophan 219.077301 3.412 [M-H]- C11H12N2O3 dGMP 346.054413 8.743 [M-H]- C10H14N5O7P Dimethyl-arginine 201.13562 10.258 [M-H]- C8H18N4O2 Hydroquinone 109.029381 1.345 [M-H]- C6H6O2 Malonic acid 103.003555 7.41 [M-H]- C3H4O4 Methyl indole-3-acetate 188.071472 1.736 [M-H]- C11H11NO2 N-Acetyl-Glucosamine 220.082535 3.808 [M-H]- C8H15NO6 N-Acetyl-L-alanine 130.050858 3.673 [M-H]- C5H9NO3 N-Acetyl-L-phenylalanine 206.082077 1.899 [M-H]- C11H13NO3 Quinaldic acid 172.040344 1.735 [M-H]- C10H7NO2 Xanthosine 283.068298 3.816 [M-H]- C10H12N4O6 Xanthurenic acid 204.030136 2.626 [M-H]- C10H7NO4 Acetoacetate 101.024345 2.64 [M-H]- C4H6O3 Alanine 88.040283 5.888 [M-H]- C3H7NO2 Alpha-Ketoglutarate 145.014221 6.712 [M-H]- C5H6O5 Asparagine 131.046143 6.879 [M-H]- C4H8N2O3 Aspartate 132.030197 8.123 [M-H]- C4H7NO4 Fructose 6-phosphate 259.022339 9.387 [M-H]- C6H13O9P Fumarate 115.003578 6.892 [M-H]- C4H4O4 Glutamate 146.045837 7.67 [M-H]- C5H9NO4 Glycine 74.024681 6.332 [M-H]- C2H5NO2 Isoleucine 130.087311 3.708 [M-H]- C6H13NO2 Malate 133.01416 8.202 [M-H]- C4H6O5 Phenylalanine 164.071533 3.175 [M-H]- C9H11NO2 Phosphoenolpyruvate 166.974991 9.539 [M-H]- C3H5O6P Pyruvate 87.00869 2.116 [M-H]- C3H4O3 Serine 104.035217 6.767 [M-H]- C3H7NO3 Succinic acid 117.019234 7.365 [M-H]- C4H6O4 Threonine 118.05085 6.124 [M-H]- C4H9NO3 trans-4-Hydroxy-L-proline 130.050827 5.863 [M-H]- C5H9NO3 Tryptophan 203.082413 3.093 [M-H]- C11H12N2O2 Valine 116.071655 4.7 [M-H]- C5H11NO2 3-Hydroxybutyric acid 103.039986 3.149 [M-H]- C4H8O3 Adenine 134.047119 2.384 [M-H]- C5H5N5 Citrate 191.019608 10.28 [M-H]- C6H8O7 cytidine 5'-monophosphate (CMP) 322.044495 9.397 [M-H]- C9H14N3O8P Galactitol 181.071625 5.068 [M-H]- C6H14O6 Gluconate 195.050873 6.407 [M-H]- C6H12O7 Glucose 179.055923 5.191 [M-H]- C6H12O6 Glucose 6-phosphate 259.022369 9.869 [M-H]- C6H13O9P Glutaric acid 131.034943 7.234 [M-H]- C5H8O4 Leucine 130.087296 3.408 [M-H]- C6H13NO2 methyl beta-D-galactopyranoside 193.071533 2.952 [M-H]- C7H14O6 N-Acetyl-asparagine 173.05661 5.248 [M-H]- C6H10N2O4 N-Acetyl-glutamate 188.056442 7.288 [M-H]- C7H11NO5 N-Acetyl-Leucine 172.097748 1.924 [M-H]- C8H15NO3 Pantothenate 218.103317 3.384 [M-H]- C9H17NO5 Salicylic acid 137.024353 1.334 [M-H]- C7H6O3 Thymidine 241.082901 1.846 [M-H]- C10H14N2O5 Uridine 243.062027 2.429 [M-H]- C9H12N2O6 uridine-5'-monophosphate (UMP) 323.028473 9.008 [M-H]- C9H13N2O9P 2-Deoxyuridine 227.067261 2.014 [M-H]- C9H12N2O5 2-Hydroxy-4-(methylthio)butyrate 149.027649 2.055 [M-H]- C5H10O3S Fucose 163.061096 3.297 [M-H]- C6H12O5 GMP 362.049164 9.531 [M-H]- C10H14N5O8P Hippuric acid 178.050812 2.084 [M-H]- C9H9NO3 N-Acetylglycine 116.035217 3.678 [M-H]- C4H7NO3 2-Oxoadipic acid 159.029785 6.548 [M-H]- C6H8O5 2'-deoxycytidine 226.08316 2.784 [M-H]- C9H13N3O4 3-Dehydroshikimic acid 171.029755 3.134 [M-H]- C7H8O5 Ethylmalonic acid 131.034912 5.2 [M-H]- C5H8O4 Glucuronic acid 193.035217 7.288 [M-H]- C6H10O7 Lactate 89.024338 3.102 [M-H]- C3H6O3 N-Acetyl-aspartate 174.040756 7.554 [M-H]- C6H9NO5 N-Acetyl-serine 146.045837 3.786 [M-H]- C5H9NO4 Pyroglutamate 128.035217 3.785 [M-H]- C5H7NO3 Threonic acid 135.029831 3.873 [M-H]- C4H8O5 Thymine 125.035576 1.795 [M-H]- C5H6N2O2 uridine 5'diphospho-N-acetylglucosamine 606.074036 8.783 [M-H]- C17H27N3O17P2 3-Methylglutaconate 143.034897 5.201 [M-H]- C6H8O4 3-Ureidopropionic acid 131.046112 3.93 [M-H]- C4H8N2O3 Beta-alanine 88.040314 3.912 [M-H]- C3H7NO2 Citramalate 147.029816 7.537 [M-H]- C5H8O5 Glucose 1-phosphate 259.022369 9.581 [M-H]- C6H13O9P Hydroxyphenyllactic acid 181.050598 2.224 [M-H]- C9H10O4 N-acetyl-L-tryptophan 245.092957 1.947 [M-H]- C13H14N2O3 N-acetylneuraminic acid 308.098541 6.818 [M-H]- C11H19NO9 N-Formyl-L-methionine 176.038528 2.282 [M-H]- C6H11NO3S N-Formylglycine 102.019554 3.696 [M-H]- C3H5NO3 O-Phosphoryethanolamine 140.011734 9.705 [M-H]- C2H8NO4P O-Succinyl-L-Homoserine 218.06691 7.924 [M-H]- C8H13NO6 Ribose 5-phosphate 229.011734 9.01 [M-H]- C5H11O8P UDP-Glucose 565.04718 9.102 [M-H]- C15H24N2O17P2 2-Hydroxybutyrate 103.039986 2.584 [M-H]- C4H8O3 3-Methyl-2-oxovalerate 129.055649 1.719 [M-H]- C6H10O3 Allantoin 157.036621 2.699 [M-H]- C4H6N4O3 cis-4-hydroxy-L-proline 130.050858 7.496 [M-H]- C5H9NO3 Citrulline 174.088272 7.171 [M-H]- C6H13N3O3 Indoxyl sulfate 212.00209 1.23 [M-H]- C8H7NO4S Inosine 267.073303 3.005 [M-H]- C10H12N4O5 trans-Aconitate 173.009003 8.966 [M-H]- C6H6O6 Urocanate 137.035599 3.686 [M-H]- C6H6N2O2 Xanthine 151.026047 3.122 [M-H]- C5H4N4O2 METABOLITES_END #END