#METABOLOMICS WORKBENCH juliehaines_20231214_114006 DATATRACK_ID:4519 STUDY_ID:ST003012 ANALYSIS_ID:AN004944 PROJECT_ID:PR001875 VERSION 1 CREATED_ON December 15, 2023, 8:45 am #PROJECT PR:PROJECT_TITLE A High-Fat Eucaloric Diet Induces Reprometabolic Syndrome of Obesity in Normal PR:PROJECT_TITLE Weight Women PR:PROJECT_SUMMARY Objective: We examined the effects of one month of a eucaloric, high-fat (48% of PR:PROJECT_SUMMARY calories) diet (HFD) on gonadotropin secretion in normal weight women to PR:PROJECT_SUMMARY interrogate the role of free fatty acids and insulin in mediating the relative PR:PROJECT_SUMMARY hypogonadotropic hypogonadism of obesity. Methods: Eighteen eumenorrheic women PR:PROJECT_SUMMARY (BMI 18-25 kg/m2) were studied in the early follicular phase of the menstrual PR:PROJECT_SUMMARY cycle before and after exposure to a HFD with frequent blood sampling for LH and PR:PROJECT_SUMMARY FSH, followed by an assessment of pituitary sensitivity to GnRH. Mass PR:PROJECT_SUMMARY spectrometrybased plasma metabolomic analysis was also performed. Paired testing PR:PROJECT_SUMMARY and time series analysis were performed as appropriate. Results: Mean endogenous PR:PROJECT_SUMMARY LH (unstimulated) was significantly decreased after the HFD (4.3 ±1.0 vs 3.8 ± PR:PROJECT_SUMMARY 1.0, P<0.01); mean unstimulated FSH was not changed. Both LH (10.1 ± 1.0 vs 7.2 PR:PROJECT_SUMMARY ± 1.0, P<0.01), and FSH (9.5 ± 1.0 vs 8.8 ± 1.0, P<0.01) response to 75 ng/kg PR:PROJECT_SUMMARY of GnRH were reduced after the HFD. Mean LH pulse amplitude and LH interpulse PR:PROJECT_SUMMARY interval were unaffected by the dietary exposure. Eucaloric HFD exposure did not PR:PROJECT_SUMMARY cause weight change. Plasma metabolomics confirmed adherence with elevation of PR:PROJECT_SUMMARY fasting free fatty acids (especially long-chain mono-, poly- and PR:PROJECT_SUMMARY highly-unsaturated fatty acids) by the last day of the HFD. Conclusion: PR:PROJECT_SUMMARY One-month exposure to a HFD successfully induced key reproductive and metabolic PR:PROJECT_SUMMARY features of Reprometabolic Syndrome in normal weight women. Dietary factors may PR:PROJECT_SUMMARY underly the gonadotrope compromise seen in obesity related subfertility and that PR:PROJECT_SUMMARY therapeutic dietary interventions, independent of weight loss, may be possible. PR:INSTITUTE University of Colorado Denver PR:LABORATORY Lab of Angelo D'Alessandro in collaboration with lab of Nanette Santoro PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE A High-Fat Eucaloric Diet Induces Reprometabolic Syndrome of Obesity in Normal ST:STUDY_TITLE Weight Women - metabolomics ST:STUDY_SUMMARY Objective: We examined the effects of one month of a eucaloric, high-fat (48% of ST:STUDY_SUMMARY calories) diet (HFD) on gonadotropin secretion in normal weight women to ST:STUDY_SUMMARY interrogate the role of free fatty acids and insulin in mediating the relative ST:STUDY_SUMMARY hypogonadotropic hypogonadism of obesity. Methods: Eighteen eumenorrheic women ST:STUDY_SUMMARY (BMI 18-25 kg/m2) were studied in the early follicular phase of the menstrual ST:STUDY_SUMMARY cycle before and after exposure to a HFD with frequent blood sampling for LH and ST:STUDY_SUMMARY FSH, followed by an assessment of pituitary sensitivity to GnRH. Mass ST:STUDY_SUMMARY spectrometrybased plasma metabolomic analysis was also performed. Paired testing ST:STUDY_SUMMARY and time series analysis were performed as appropriate. Results: Mean endogenous ST:STUDY_SUMMARY LH (unstimulated) was significantly decreased after the HFD (4.3 ±1.0 vs 3.8 ± ST:STUDY_SUMMARY 1.0, P<0.01); mean unstimulated FSH was not changed. Both LH (10.1 ± 1.0 vs 7.2 ST:STUDY_SUMMARY ± 1.0, P<0.01), and FSH (9.5 ± 1.0 vs 8.8 ± 1.0, P<0.01) response to 75 ng/kg ST:STUDY_SUMMARY of GnRH were reduced after the HFD. Mean LH pulse amplitude and LH interpulse ST:STUDY_SUMMARY interval were unaffected by the dietary exposure. Eucaloric HFD exposure did not ST:STUDY_SUMMARY cause weight change. Plasma metabolomics confirmed adherence with elevation of ST:STUDY_SUMMARY fasting free fatty acids (especially long-chain mono-, poly- and ST:STUDY_SUMMARY highly-unsaturated fatty acids) by the last day of the HFD. Conclusion: ST:STUDY_SUMMARY One-month exposure to a HFD successfully induced key reproductive and metabolic ST:STUDY_SUMMARY features of Reprometabolic Syndrome in normal weight women. Dietary factors may ST:STUDY_SUMMARY underly the gonadotrope compromise seen in obesity related subfertility and that ST:STUDY_SUMMARY therapeutic dietary interventions, independent of weight loss, may be possible. ST:INSTITUTE University of Colorado Denver ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #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 203 DS1-27-02 factor:On-diet RAW_FILE_NAME=DS1-27-02 SUBJECT_SAMPLE_FACTORS 205 DS1-27-05 factor:On-diet RAW_FILE_NAME=DS1-27-05 SUBJECT_SAMPLE_FACTORS 213 DS1-27-08 factor:On-diet RAW_FILE_NAME=DS1-27-08 SUBJECT_SAMPLE_FACTORS 215 DS1-27-11 factor:On-diet RAW_FILE_NAME=DS1-27-11 SUBJECT_SAMPLE_FACTORS 216 DS1-27-14 factor:On-diet RAW_FILE_NAME=DS1-27-14 SUBJECT_SAMPLE_FACTORS 221 DS1-27-17 factor:On-diet RAW_FILE_NAME=DS1-27-17 SUBJECT_SAMPLE_FACTORS 226 DS1-27-20 factor:On-diet RAW_FILE_NAME=DS1-27-20 SUBJECT_SAMPLE_FACTORS 233 DS1-27-26 factor:On-diet RAW_FILE_NAME=DS1-27-26 SUBJECT_SAMPLE_FACTORS 235 DS1-27-29 factor:On-diet RAW_FILE_NAME=DS1-27-29 SUBJECT_SAMPLE_FACTORS 246 DS1-27-35 factor:On-diet RAW_FILE_NAME=DS1-27-35 SUBJECT_SAMPLE_FACTORS 247 DS1-27-38 factor:On-diet RAW_FILE_NAME=DS1-27-38 SUBJECT_SAMPLE_FACTORS 252 DS1-27-43 factor:On-diet RAW_FILE_NAME=DS1-27-43 SUBJECT_SAMPLE_FACTORS 258 DS1-27-46 factor:On-diet RAW_FILE_NAME=DS1-27-46 SUBJECT_SAMPLE_FACTORS 253 DS1-27-49 factor:On-diet RAW_FILE_NAME=DS1-27-49 SUBJECT_SAMPLE_FACTORS 250 DS1-27-41 factor:On-diet RAW_FILE_NAME=DS1-27-41 SUBJECT_SAMPLE_FACTORS 260 DS1-27-52 factor:On-diet RAW_FILE_NAME=DS1-27-52 SUBJECT_SAMPLE_FACTORS 263 DS1-27-54 factor:On-diet RAW_FILE_NAME=DS1-27-54 SUBJECT_SAMPLE_FACTORS 264 DS1-27-56 factor:On-diet RAW_FILE_NAME=DS1-27-56 SUBJECT_SAMPLE_FACTORS 203 DS1-27-03 factor:Post-diet RAW_FILE_NAME=DS1-27-03 SUBJECT_SAMPLE_FACTORS 205 DS1-27-06 factor:Post-diet RAW_FILE_NAME=DS1-27-06 SUBJECT_SAMPLE_FACTORS 213 DS1-27-09 factor:Post-diet RAW_FILE_NAME=DS1-27-09 SUBJECT_SAMPLE_FACTORS 215 DS1-27-12 factor:Post-diet RAW_FILE_NAME=DS1-27-12 SUBJECT_SAMPLE_FACTORS 216 DS1-27-15 factor:Post-diet RAW_FILE_NAME=DS1-27-15 SUBJECT_SAMPLE_FACTORS 221 DS1-27-18 factor:Post-diet RAW_FILE_NAME=DS1-27-18 SUBJECT_SAMPLE_FACTORS 226 DS1-27-21 factor:Post-diet RAW_FILE_NAME=DS1-27-21 SUBJECT_SAMPLE_FACTORS 233 DS1-27-27 factor:Post-diet RAW_FILE_NAME=DS1-27-27 SUBJECT_SAMPLE_FACTORS 235 DS1-27-30 factor:Post-diet RAW_FILE_NAME=DS1-27-30 SUBJECT_SAMPLE_FACTORS 246 DS1-27-36 factor:Post-diet RAW_FILE_NAME=DS1-27-36 SUBJECT_SAMPLE_FACTORS 247 DS1-27-39 factor:Post-diet RAW_FILE_NAME=DS1-27-39 SUBJECT_SAMPLE_FACTORS 252 DS1-27-44 factor:Post-diet RAW_FILE_NAME=DS1-27-44 SUBJECT_SAMPLE_FACTORS 258 DS1-27-47 factor:Post-diet RAW_FILE_NAME=DS1-27-47 SUBJECT_SAMPLE_FACTORS 253 DS1-27-50 factor:Post-diet RAW_FILE_NAME=DS1-27-50 SUBJECT_SAMPLE_FACTORS 203 DS1-27-01 factor:Pre-diet RAW_FILE_NAME=DS1-27-01 SUBJECT_SAMPLE_FACTORS 205 DS1-27-04 factor:Pre-diet RAW_FILE_NAME=DS1-27-04 SUBJECT_SAMPLE_FACTORS 213 DS1-27-07 factor:Pre-diet RAW_FILE_NAME=DS1-27-07 SUBJECT_SAMPLE_FACTORS 215 DS1-27-10 factor:Pre-diet RAW_FILE_NAME=DS1-27-10 SUBJECT_SAMPLE_FACTORS 216 DS1-27-13 factor:Pre-diet RAW_FILE_NAME=DS1-27-13 SUBJECT_SAMPLE_FACTORS 221 DS1-27-16 factor:Pre-diet RAW_FILE_NAME=DS1-27-16 SUBJECT_SAMPLE_FACTORS 226 DS1-27-19 factor:Pre-diet RAW_FILE_NAME=DS1-27-19 SUBJECT_SAMPLE_FACTORS 233 DS1-27-25 factor:Pre-diet RAW_FILE_NAME=DS1-27-25 SUBJECT_SAMPLE_FACTORS 235 DS1-27-28 factor:Pre-diet RAW_FILE_NAME=DS1-27-28 SUBJECT_SAMPLE_FACTORS 246 DS1-27-34 factor:Pre-diet RAW_FILE_NAME=DS1-27-34 SUBJECT_SAMPLE_FACTORS 247 DS1-27-37 factor:Pre-diet RAW_FILE_NAME=DS1-27-37 SUBJECT_SAMPLE_FACTORS 252 DS1-27-42 factor:Pre-diet RAW_FILE_NAME=DS1-27-42 SUBJECT_SAMPLE_FACTORS 258 DS1-27-45 factor:Pre-diet RAW_FILE_NAME=DS1-27-45 SUBJECT_SAMPLE_FACTORS 253 DS1-27-48 factor:Pre-diet RAW_FILE_NAME=DS1-27-48 SUBJECT_SAMPLE_FACTORS 250 DS1-27-40 factor:Pre-diet RAW_FILE_NAME=DS1-27-40 SUBJECT_SAMPLE_FACTORS 260 DS1-27-51 factor:Pre-diet RAW_FILE_NAME=DS1-27-51 SUBJECT_SAMPLE_FACTORS 263 DS1-27-53 factor:Pre-diet RAW_FILE_NAME=DS1-27-53 SUBJECT_SAMPLE_FACTORS 264 DS1-27-55 factor:Pre-diet RAW_FILE_NAME=DS1-27-55 #COLLECTION CO:COLLECTION_SUMMARY Blood samples were collected from consented study subjects and plasma isolated CO:COLLECTION_SUMMARY according to standard clinical laboratory protocols. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY This study was a clinical trial (NCT02653092) and was approved by the Colorado TR:TREATMENT_SUMMARY Multiple Institutional Review Board (COMIRB). All participants provided informed TR:TREATMENT_SUMMARY consent. Women aged 18-38 with menstrual cycles 25-35 days in length and no use TR:TREATMENT_SUMMARY of reproductive hormones within 3 months of enrollment were eligible for the TR:TREATMENT_SUMMARY study. Additional eligibility criteria included: a) no history of chronic TR:TREATMENT_SUMMARY disease affecting hormone production, metabolism, or clearance and no use of TR:TREATMENT_SUMMARY medications known to interact with reproductive hormones or insulin metabolism; TR:TREATMENT_SUMMARY b) normal screening prolactin and TSH; c) normal hemoglobin A1c; d) hemoglobin > TR:TREATMENT_SUMMARY 11 g/dl at screening; e) use of reliable non-hormonal contraception throughout TR:TREATMENT_SUMMARY the study period. Because the goal was to investigate the effects of a high-fat TR:TREATMENT_SUMMARY diet, women with a baseline dietary assessment indicative of >40% calories from TR:TREATMENT_SUMMARY fat were excluded, as were women who were unable to comply with the protocol, TR:TREATMENT_SUMMARY which involved eating only foods provided by the Colorado Clinical and TR:TREATMENT_SUMMARY Translational Sciences Institute’s (CCTSI) Nutrition Services. Because of the TR:TREATMENT_SUMMARY restrictions on their ability to consume animal or dairy fats, vegans and TR:TREATMENT_SUMMARY lactose intolerant individuals were excluded. Cycle 1 was a baseline cycle; TR:TREATMENT_SUMMARY Cycle 2 entailed consumption of the high-fat diet which was continued until TR:TREATMENT_SUMMARY frequent blood sampling was completed in the early follicular phase of Cycle 3. TR:TREATMENT_SUMMARY Cycle 3 was the immediate post-high-fat-diet cycle and Cycle 4 was a recovery TR:TREATMENT_SUMMARY cycle. Participants underwent baseline and end-of-diet assessments of TR:TREATMENT_SUMMARY gonadotropin dynamics. A 6-hour frequent blood sampling study was performed to TR:TREATMENT_SUMMARY determine endogenous LH and FSH secretion (Time 0- 341 240 minutes) and TR:TREATMENT_SUMMARY concluded with a physiologic bolus of 75 ng/kg GnRH to assess pituitary 342 TR:TREATMENT_SUMMARY responsiveness (Time 240-360 minutes). Frequent sampling studies for TR:TREATMENT_SUMMARY gonadotropin determination were 343 all performed in the early follicular phase TR:TREATMENT_SUMMARY of the menstrual cycle (cycle days 2-5). Participants were also 344 seen weekly TR:TREATMENT_SUMMARY during the high-fat diet cycle and had a blood draw to assess compliance. 345 TR:TREATMENT_SUMMARY 346 High-fat diet protocol. Participants completed a food preference screening TR:TREATMENT_SUMMARY survey and a 3-day diet diary, 347 which estimated their daily caloric intake TR:TREATMENT_SUMMARY and approximate proportion of daily calories derived from fat. 348 Participants TR:TREATMENT_SUMMARY were provided with a customized eucaloric high-fat diet comprised of TR:TREATMENT_SUMMARY approximately 48% 349 calories from fat, 33% calories from carbohydrates and 19% TR:TREATMENT_SUMMARY calories from protein. Food was portioned 350 into individual meals with snacks TR:TREATMENT_SUMMARY and boxed into 3-4 days’ worth at a time. Participants picked up food 351 TR:TREATMENT_SUMMARY directly from the Clinical and Translational Research Center; when this was not TR:TREATMENT_SUMMARY possible, study staff 352 delivered food to the participant. Urinary ketones TR:TREATMENT_SUMMARY were measured at each frequent blood sampling 353 session (Siemens Healthineers, TR:TREATMENT_SUMMARY Malvern, PA). During administration of the high-fat diet, blood samples were TR:TREATMENT_SUMMARY drawn weekly for 364 metabolomic analysis to determine compliance with the TR:TREATMENT_SUMMARY protocol. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma for metabolomics was obtained after an overnight fast and 20 μl was SP:SAMPLEPREP_SUMMARY extracted in 980 μl of cold methanol:acetonitrile:water (5:3:2, v/v/v). After SP:SAMPLEPREP_SUMMARY vortexing at 4°C for 30 min, extracts were separated from the protein pellet by SP:SAMPLEPREP_SUMMARY centrifugation for 10 min at 18,000 g at 4°C and stored at −80°C until SP:SAMPLEPREP_SUMMARY analysis. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Negative C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm,1.7um) CH:SOLVENT_A 95% water 5% acetonitrile 1 mM ammonium acetate CH:SOLVENT_B 95% acetonitrile 5% water 1 mM ammonium acetate CH:FLOW_GRADIENT 0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min CH:FLOW_GRADIENT 100-0% B, 3-5 min hold at 0% B CH:FLOW_RATE 450 uL/min CH:COLUMN_TEMPERATURE 45 CH:SAMPLE_INJECTION 6 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms, MS:MS_COMMENTS microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV, MS:MS_COMMENTS capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas MS:MS_COMMENTS 0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were MS:MS_COMMENTS annotated and integrated using Maven in conjunction with the KEGG database. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples DS1-27-02 DS1-27-05 DS1-27-08 DS1-27-11 DS1-27-14 DS1-27-17 DS1-27-20 DS1-27-26 DS1-27-29 DS1-27-35 DS1-27-38 DS1-27-43 DS1-27-46 DS1-27-49 DS1-27-41 DS1-27-52 DS1-27-54 DS1-27-56 DS1-27-03 DS1-27-06 DS1-27-09 DS1-27-12 DS1-27-15 DS1-27-18 DS1-27-21 DS1-27-27 DS1-27-30 DS1-27-36 DS1-27-39 DS1-27-44 DS1-27-47 DS1-27-50 DS1-27-01 DS1-27-04 DS1-27-07 DS1-27-10 DS1-27-13 DS1-27-16 DS1-27-19 DS1-27-25 DS1-27-28 DS1-27-34 DS1-27-37 DS1-27-42 DS1-27-45 DS1-27-48 DS1-27-40 DS1-27-51 DS1-27-53 DS1-27-55 Factors factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet L-cystine 865833.5 1332479 819181.7 800328.1 1850714 1598902 1322524 956851.2 1300778 497131.6 1380377 950432.8 632874.1 1234907 704660.5 839786 894290.2 1066812 796654.2 1270156 737046 1029332 2305428 2211642 980514.7 1297654 966565.2 685291.2 1628869 1132841 1095645 1036984 680501.7 1041140 801783.8 670915.2 1256099 1048907 536879.4 918120.2 1251203 598247.4 2266840 930832.9 862273.6 532107.4 770737.1 744265.2 1270760 1169062 ADP 1020.535 24705.37 28788.45 0 1862.992 705.4448 1735.71 22749.33 55920.38 181580.4 174687.5 24847.47 2521.754 5769.335 27653.04 15374.31 12928.25 53331.49 17451.09 149204.4 76013.32 152772.4 28317.28 38776.16 31133.23 99154.01 91916.98 155958.8 181394.9 31301.81 66019.53 142759.2 17981.59 28799.77 56698.14 41538.69 26302.18 740.6837 3149.271 55782.69 17699.2 168760 57758.5 0 19402.07 58603.25 30843.22 20748.56 1592.304 3248.476 AMP 0 15753.08 785.1799 1340.406 1173.386 981.2939 1895.966 30301.14 25667.15 51596.45 107000.9 29515.71 34465.83 29660.71 65872.16 22971.23 2396.702 34244.61 42676.69 178178.9 58878.62 30782.87 11206.12 36069.77 28488.65 40345.57 60559.9 44674.12 91315.18 10195.55 117186.8 37805.5 1787.38 3031.628 6370.412 34378.36 1909.665 529.1445 13761.41 45223.41 1588.81 86357.07 47269.44 1123.579 8393.885 22875.14 22339.73 11245.71 9606.227 20221.32 Uracil 231690.9 243351 280958.3 235355.5 259226.8 224097.9 226649.7 249073.1 264294.8 259792.8 267670.4 256993.5 174773.2 222335.8 253648 195506.1 244978.9 240432.4 241593.2 278046 249399.9 266614.2 315878.9 325994.9 244193 208995.6 259361.2 241081.6 263615.3 209476.2 242445.6 242760.1 264010.5 251183 266822.1 214614.2 282568.7 253741.2 200313 267547.5 258485.3 268897 238959.7 244167.5 232018.8 250074 0 248230 241591.4 202718.3 IDP 1546696 1292192 1338450 929746.8 1691849 1713045 1361853 1621128 1612060 1069656 1176723 1545449 965458.8 1285463 1294222 1201255 1103839 976541.9 1317122 1054995 1688765 1571556 1860967 2621035 1331169 1331382 1155226 1424553 1585098 1404237 1653587 1061307 1543801 1074852 2006964 1148357 1410522 1386755 1208652 884562.7 1471326 1026073 1533806 1277096 1127956 796477.7 1527120 1323507 1519734 871282.1 Inosine 18048.92 34026.36 21672.57 13039.09 21208.82 12783.48 24661.93 25632.81 17005.2 17558.22 27461.43 19771.87 13074.36 28216.58 21832.29 26494.1 19129.03 26018.02 22829.67 22145.21 27575.71 22244.94 19241.52 47722.58 25323.66 25092.42 16196.27 25228.74 50610.03 15242.8 28905.37 20365.11 21908.69 30719.49 6367.107 22398.98 21979.7 20467 16942.51 16468.84 13729.46 18232.58 15655 12196.39 22905.7 20822.84 20138.09 19761.44 23252.98 13005.24 Hypoxanthine 730648.6 659349.7 1081189 658264.7 743775.2 667815.8 881313.1 602419.2 683714.1 598950.6 798100.5 586245.2 252821.9 421792.1 669453.3 517144.9 1011504 610332.8 1682556 1435939 1669585 1234192 643875.8 2305700 762107.1 1021972 813214.4 1541186 1665039 985142 813136.3 1647915 1268404 988760.5 1210887 964731.2 863643 708671.2 680992.2 971037.3 1320258 842539.6 488195.4 1009846 821112.7 940114.3 587055.7 1087232 1116526 626450.7 Xanthine 137619.4 166660.6 61320.55 95204.31 166875.4 82958.27 117517.8 154559 144019.7 136004.9 223207.5 158246.3 48272.61 128502.1 162283 84672.52 120532.9 81898.79 115304.4 181360 169383.8 239975.3 347420 256324.4 151016.6 169875.3 148730.4 194830.8 190165.3 149610.4 109127.9 140404.8 109633.4 154101.3 124068.3 192130.4 162661.4 114889.9 83144.34 139613 166234.7 134043 144877.4 138072.2 121701.7 158222.2 138401 161068.9 128052.1 119846.9 (S)(+)-Allantoin 59814.68 79865.34 163600.5 49572.57 70334.77 56779.08 48646.52 53610.57 47091.17 47012.36 28695.3 46472.39 14858.42 27785.89 57697.73 63788.98 58921.18 52291.91 86035.82 76087.32 105330.6 56665.08 120272.9 95839.06 83990.72 42920.88 36760.22 66792.34 54575.33 64594.52 57079 60594.25 64070.42 118512.3 111084.1 47410.47 98761.55 80004 61200.18 48711.86 47740.6 41757.48 56083.5 41337.13 50258.43 65279.49 51505.55 83175.48 49819.5 29495.01 Urate 27706170 39848830 28721320 38650730 55355670 32917760 42009920 49134520 30973660 32249380 32692700 41833040 27825910 33478100 39469350 37936790 49955840 34920210 30791430 48423500 43667390 42274220 56211150 63960470 27562870 44242560 22585820 36627260 45011830 53866460 48123310 26265450 25677560 45208220 38098130 48996720 37833830 43635320 27720390 46585810 40492130 41821700 40592050 32412610 35845750 28304450 34227120 53746930 39222160 40125280 3',5'-Cyclic IMP 50713800 62214890 53889590 55847060 72393860 57318520 65244320 74526710 59912980 54229490 55110070 65547890 58253080 65557660 45407560 77701350 53225700 53414020 65326030 83513080 55844130 55235650 53096080 72981280 61069840 63901320 49838160 53198640 53638980 65778720 90318550 55739770 58799320 49419200 53507650 57145610 48265390 56956910 66118130 61157170 69780140 71862850 65616460 60402600 72403690 61817530 60165280 53612900 52289620 74480440 4-Pyridoxate 58062.93 63369.07 36207.51 14805.61 15108.5 90202.48 35324.62 22568.43 27362.6 55333.29 16235.21 19217.8 15936.94 36350.16 37105.04 19086.73 11882.28 19707.21 73680.55 25990.76 18263.05 23357.41 31789.79 154202.8 38242.25 17439.39 29109.96 37445.73 13559.9 10941.18 8535.345 14655.61 27745.19 27863.78 27962.64 18369.51 11783.79 45790.75 13156.11 24092.79 24310.01 36331.45 18214.01 11555.93 12629.02 21873.98 29133.58 26889.22 33390.71 27902.63 Pyridoxamine 5'-phosphate 1800.441 44428.36 85989.56 23191.89 56421.11 67560.37 130425.4 8230.296 115703.9 110833.4 11178.23 55990.86 29930.35 51204.66 5760.542 46769.57 35300.29 98945.15 8994.652 33398.14 32061.41 86651.23 71689.91 172391.5 30101.18 4673.25 40156.81 35421.27 40523.19 40862.63 53611 25934.81 90823.62 21652.4 51028.3 8543.745 11992.14 71759.28 37235.93 5890.799 26419.31 17916.61 16558.57 35409.8 6251.206 18823.43 1845.422 13993.12 8389.16 22125.73 Adenylosuccinic acid 47319.92 41399.41 97866.19 49301.46 90726.81 104590.9 64879.5 64534.73 128423.5 67210.68 154296.1 107098.9 29791.26 122344.2 17936.79 33565.33 29336.07 41487.2 47787.73 31693.36 97629.69 37577.91 24278.33 32426.65 55404.11 85070.59 38663.96 18267.74 61499.61 78797.57 66761.16 64684.25 55190.75 24912.26 82064 100981.2 66770.43 90085.49 60220.91 58217.56 136949.5 87936.27 43173.43 87168.41 65589.46 112755 63124.55 37291.5 32018.7 51919.4 Phosphate 13090280 13719450 11657410 8984535 19353090 14181600 14045440 17124510 15050510 12167490 13248140 13415440 12612320 13696650 16656080 12278780 11273090 12972260 11656930 12066690 17832480 17560040 19072830 28933490 18191370 15122260 11332180 13265200 16976650 12733980 14612340 13565090 14628070 13882130 18197870 11191240 13595740 13600420 11521480 14465270 14387610 10612910 12336220 13768230 12140710 10226490 13720840 15314550 14994300 9125345 Diphosphate 144561.7 128629.5 125277.1 88027.13 176683.3 188951.8 125827.9 196263.3 144471.8 155553 103030.4 202610.4 133726 142037 172163.4 99436.72 92949.84 135261.1 129007.5 115429.9 249654.1 197614.2 218396 320082 196667.1 124325.8 116989.9 116429.2 204125.2 120865.8 217700.3 138892.9 159510 110004.7 251368.1 65638.97 163517.5 147972.7 157912.7 81611.98 150114.2 105181.2 143933.9 95855.68 135575.9 78438.9 189284.3 157448.3 183822.8 62492.96 D-Glucose 33177150 34252480 30468330 25904440 30283410 32082490 34258220 28225000 33620640 32189650 28782470 26328580 17588500 35819900 29106200 32366090 29242570 31696330 31868390 26086940 29868160 31810250 32677900 36383200 26474210 35956280 23234190 26847590 40886220 29522910 32241500 29594450 40753140 33246920 26111130 39193200 30039560 33065950 21735120 34656590 25385600 34412770 31425690 24518900 29169200 28710140 32284590 29635040 34908520 26543990 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 38696.96 35451.78 43581.67 40902.27 32123.99 40980.61 45096.77 44286.68 31057.6 45644.85 49304.73 27824.56 17340.07 44845.45 49660.92 50348.23 44275.28 41845.82 61164.47 31900.84 47573.14 47487.51 57317.46 34190.49 39544.84 45229.53 49506.77 21395.11 30244.79 38440.93 50072.14 47184.61 30998.18 55518.84 52118.75 38232.14 52964.46 46084.08 27400.26 37103.29 48468.06 43156.62 39726.19 35628.3 45549.12 36462.49 49929.52 50452.64 34107.31 41035.97 1-3-Bisphosphoglycerate 25967.63 19804.67 12581.88 17830.09 33902.86 44708.52 22355.66 23648.8 20107.24 17762.93 166620.2 14306.37 29885.43 31420.61 23954.4 21613.77 27550.51 21034.25 3611.342 206628.6 113257.8 660020.2 197801.6 24933.3 16801.34 246662.6 185536.7 202486.9 120253.8 31634.77 28519.94 146746.9 8873.983 224185.4 20140.43 55269.62 15779.25 20336.08 24331.79 15632.91 16750.5 6510.051 46681.72 19388.73 13873.28 15696.26 9448.976 19335.01 20954.69 22758.78 Pyruvate 5115206 4607832 4261068 2450536 2193221 3034779 3173268 4117576 2814710 3135722 6878572 4449394 1583958 3279237 3631830 2898498 3362518 2691342 5050591 3054437 2702723 2830459 1561266 12507970 6955050 1257955 3034597 1569755 1793738 3383385 2770015 1578104 3203291 3485835 3244835 3359155 2461172 2378646 1873529 6033994 3242513 3651076 3767773 3786517 2445671 3112275 3999424 3778568 4763116 3435631 Lactate 63205820 62393430 68107480 32457210 30817570 30655230 35297600 40155870 32836430 41690720 127387400 64308380 26555740 45585080 46046060 38262850 40416620 30142440 99628120 105292700 53208530 68768060 53515540 154514500 90277300 38237550 54052760 49456480 71186760 50531070 51798240 34840730 54895580 46103500 38665020 45187970 30662130 30679360 22865220 92032680 61266520 62174830 75870460 53580130 41824780 52601820 53642320 51413710 69712230 49276190 Maltose 39565.46 50356.07 109691.5 26830.21 36295.66 45834.5 34531.24 38437.78 38674.32 64463.64 33209.17 180033.3 17607.17 35761.94 52159.67 23436.47 31170.62 33054.41 46861.11 48394.04 30645.6 29838.47 38856.69 46796.14 113898.3 42084.84 35971.94 38658.25 27705.72 25564.3 18507.34 30076.29 33814.63 41136.19 36146.43 39580.65 49286.06 28858.54 26375.28 53927.69 33639.98 96142.62 10584.84 27361.54 55086.96 29040.74 37539.98 32545.72 49960.02 59720.11 Mannitol 449164 316856.9 890674 285028.5 438189.8 432291.7 672119.2 464945 408469.2 405715.6 491594.7 348889.9 252302 375080.9 407016 402595.2 297411.2 578460.1 634607 345697.8 448543 431419 826095.3 675136.2 624105.6 1203794 497962.4 580695.8 536020.2 295392.2 385734.5 482873.9 344656.7 409995.9 414840.5 428438.7 747543.5 486449.3 375211.8 620504.5 511191.7 421447.1 525928.1 349867.2 668780.8 417490.4 428084.9 651755.9 349850.9 354427.5 D-Ribose 910585.8 964091.2 877697.7 739848.5 891650.1 857468.6 1026236 753138.8 860620.2 861745 747612.2 785978.8 468918.1 981226.3 836370.4 895107.4 820936.8 875127.8 884893.8 765184.2 808421.2 924569.7 793379.1 987111.7 706033 1023896 574483.6 757148.5 1170609 779145.8 903359.3 866378.3 1142818 903102.2 783196.6 1094548 865030 921886.4 652516.8 950388 735761.5 962069.3 919785.8 700306.8 837290.8 840990.8 926729.6 972610.8 931019 716240 D-Rhamnose 1655301 1462262 2635865 877217.7 3573846 1775711 1403382 1324949 1611184 2069689 1484092 2019140 475104.4 1095802 2017347 1370552 2495140 963096.2 1568925 1169490 2489134 1202537 3956443 2316175 1306793 1001146 1580702 2661497 1413586 1560053 465891.3 1900892 1693707 1516598 2546788 1241486 3288350 1646579 843074.8 1833997 1842375 2559826 1465797 1637166 883478.1 1546005 2145943 3296375 2146917 851839.9 D-Arabitol 110814 105112.7 105595.3 86412.94 80800.7 75190.99 140917.3 76531.96 128596.5 71879.1 84698.58 121523.5 38875.92 66918.32 117091.6 75909.98 93553.98 108185.1 87397.29 82104.62 102336.7 94428.77 108981.4 133381.8 92021.98 114617.5 75224.94 90319.16 79965.55 82736.51 67655.38 97434.85 111561.5 97265.09 123320.2 89701.79 128454.4 87519.29 73838.02 274072.4 118159 76244.19 123969.9 87773.32 70268.32 82945.11 110372.2 102359.6 117619.3 90980.1 Citrate 20973030 14609560 12936820 10454930 11863080 10545550 10960660 9652495 12895990 11175330 16246330 11793700 4178381 5799534 11413340 8134904 10661220 12776350 15891050 10779040 11613220 12945190 15777330 22074680 9463216 10442320 8820039 6760342 13338340 9381389 7742856 6483370 14597000 12147010 11636620 14541150 12557180 7744702 4688549 9912044 10498220 7794870 12672350 11934440 6336940 8708797 11952670 9995319 17138190 7801060 2-Oxoglutarate 458688.1 445829.5 372164.7 343282.4 306688.8 318256.3 423658.2 352967.5 384043.2 316245.5 373993.3 610706.3 203049.5 407663.8 370432.5 269762.8 340634.6 410836.5 404584.1 446002.8 411171.9 512338.2 263610.3 828307 440555.3 395777.1 264806.4 241819.8 329495 547326.3 482909.3 318714.5 458703.1 338857.9 445100.3 359903.8 226044.4 294494.4 217851.4 330716.1 401104 308316 302805.3 542320.3 293068.9 499826.8 330071.8 266635.5 391688.7 352472.7 2-Oxoglutaramate 106935.7 55756.38 112482.4 65648.03 97357.62 107828.6 114124 81526.01 147407.2 91858.34 129311 128600.5 45026.39 93722.52 79576.28 44633.57 93859.85 96750.79 132843.2 81404.16 77656.12 54190 95228.85 211930.4 105235.1 81276.4 91854.38 95710.65 119008.5 94702.21 74027.03 101650.8 118175.2 49880.47 84383.91 58286.06 92923.53 91814.87 69166.73 113594.6 91229.59 105366.5 115671.2 85330.42 75610.2 78067.85 102041.9 101590.6 86303.91 91927.02 Succinate 468529.3 325011.2 319240.7 230917.2 267734.6 268583 407943.2 384258.4 349723.4 437149.5 465865.8 336173.7 144206.8 407211.7 445218.9 274781 197094.4 433825.9 510134.3 289213.2 275866.5 251285.2 222674 467188.4 325587.6 300021 314601.9 250253.4 391455.2 291222.5 312801.6 231309.5 387602.6 268034.8 506971.5 395858.5 266788.4 297338.3 256633.4 353446 457277.1 380146.9 400108.2 411911 227840.8 295281.9 485650.5 291990.6 408894.7 381428.8 Fumarate 84733.4 113794 40926.27 71645.16 85222.82 56364.61 70030.54 61467.64 58920.94 67061.52 91765.85 60487.39 39212.2 73492.55 47992.64 47525.61 70942.9 67883.55 99282.81 56597.56 87377.31 92290.71 68108.91 73522.12 72610.32 58647.67 33716.46 46714.46 58346.72 32713.77 56264.45 45176.52 93435.69 58155.81 61208.61 82465.12 52903.08 54085.18 51980.48 77231.59 70200.66 76352.71 55979.54 47884.69 49203.57 67588.86 54473.34 60547.83 111022.6 40694.1 Malate 557289.9 636898.8 533100.1 331306.2 288722.1 455505.5 302675.2 326535.4 306788.9 425278.8 687179.7 441749.4 199312.5 264743.9 335744.4 246976.7 321685.1 298256.2 507035.8 453034.1 378547.7 489744.2 310018.5 748924.3 351534 318397.8 337782.1 226267 349623 382303 210559.5 180093.9 466885.3 487523.2 471420.2 560338.5 268193.1 297050.5 162280.9 379644.5 351285.5 391476.6 485448.7 401161.2 302592 320963 385461.2 315985.2 499346 302784 Oxaloacetate 129641.2 124321.7 151590.9 115792.9 128694.4 123642.4 162943.7 142721.3 149880.2 96368.71 86915.41 111934.8 74635.01 119595.3 145426.3 117340.2 118600.5 97300.84 119533.4 135869.4 131956.2 135485.5 170013.9 182009.1 116307.7 123639.1 126529.9 137843 87042.02 147504 113666.6 113322.8 164623.8 54614.61 142724.8 142156.5 140498 98371.54 93593.23 118047.1 119563.3 119191.2 131894.2 129521.5 115863.2 165344.6 114148.4 117248.1 142358.4 102467.5 2-Hydroxyglutarate/Citramalate 412009.9 318852.2 434889 338771.8 252373.2 175011.1 462535.6 359208.7 362537.6 459485.7 178660.3 376756.6 263081.5 245703.4 161428.6 190555.8 312126 139635.9 162183.5 188440.8 190766.9 376697.3 96367.72 176282.9 198684.5 167844 181400 170016.5 143185 178569.7 195656.8 83278.11 206837.8 179292.6 320534.2 223369.2 182494 144812 142655.6 308386.6 145417.7 168390.1 111340.1 192004.3 221322.2 99534.44 158096.1 307489.2 248778.4 179960.8 D-Glucono-1-5-lactone 6-phosphate 117589.6 80654.87 153132.3 115589.9 89823.06 58588.67 102662.9 74568.55 92401.19 162585.4 153363.3 106358.9 37360.06 82941.95 119545.5 65609.12 174956.6 72634.29 85292.78 61339.72 41779.97 124492.8 51298.83 117747.2 92928.45 116897 101024.4 101732.6 114369.8 90985.6 32997.52 52265.94 137992.2 148497.7 40268.5 65210 113116.4 130908.8 54624.88 74400.48 97853.46 60563.91 145055.3 129942.5 86183.93 65844.15 94315.74 160740.2 54864.58 57459.32 Ascorbate 277341.4 267223.2 297120.2 243014 255485 264812.6 283956.9 271091.1 220964.4 259670.8 255733.9 234063.9 125454.5 342304 245060.1 300301.5 196850.2 270555.1 272823 222887.4 244275.1 272417.1 241366 349511.2 212239.4 319505.7 190317.6 216684.5 361629.7 239981.5 325406.9 244039.1 350231.8 285691.4 240685.7 336896.4 326233.8 252223.4 173039.7 265538.5 236769.2 263795.4 299972.7 202060.5 267912.7 251000.9 238136.8 257541.3 353651.5 196160.8 N-Acetylneuraminate 46884.62 58957.82 34554.75 32573.26 31569.12 47302.11 27923.56 39599.54 36497.65 54503.05 18076.35 42746.77 13472.02 13616.88 42508.29 30711.66 41200.12 29504.28 52947.88 48819.83 60947.17 42662.89 54316.81 82439.45 31773.95 30353.24 33781.52 34407.59 50702.55 44548.48 36138.26 27305.53 37829.26 30645.51 43645.43 54634.78 54669.02 39824.03 22572.71 28591.28 15940.87 45443.19 18874.01 22399.24 14394.4 37057.25 43147.15 67233.2 63920.11 32171.13 Pantothenate 113754.9 46927.83 44639.26 38459.51 50786.9 71642.2 49760.46 53960.12 50688.46 103517 65627.3 49697.84 32234.95 45541.25 60642.96 39992.58 51061.61 59914.11 114445 53288.44 53436.56 52430.49 65176.03 218353.5 28410.07 61416.78 40667.96 105778.7 90855.27 52686.45 58301.14 67237.94 138517.7 41104.86 38672.68 37688.36 62030.72 93939.87 25448.2 61961.62 69734.45 95059.16 72328.98 31234.12 37177.19 59128.73 74521.9 33151.79 41244.56 49068.61 Taurine 5869730 3977448 5242860 5317580 4887112 7428396 5419642 4957954 4680934 6150660 4797160 5428596 2120552 6563238 3415370 3397174 4327189 5067158 6501238 7470120 5852258 7099684 6204258 14433140 4233306 5534039 4184130 4538688 6869540 6546762 3886527 6097378 6022102 5285146 5608048 4441792 5336624 5129546 4032342 5343974 4051385 5764308 3996787 6335964 3408543 5900664 3123270 5237915 7090006 4713176 Hypotaurine 16863.81 22444.96 6842.318 12621.82 13772.26 11419.46 7726.5 22581.49 17752.5 18657.45 12314.69 11831.63 6982.992 14376.42 11051.84 8887.25 10910.02 26037.98 16161.12 27777.22 22131.43 4414.232 14471.83 32115.43 15892.68 13594.87 6099.475 11913.01 25825.74 16102.5 18996.03 14715.94 11389.1 16869.43 4837.458 4236.558 8793.878 11667.17 5302.96 17120.09 12889.32 14011.56 20512.81 6468.369 4737.42 10350.64 10250.32 4428.218 9039.382 18376.21 3-Sulfino-L-alanine 49868.43 45475.2 39714.83 36841.85 62315.86 61924.89 51753.77 63687.86 85158.12 54436.79 59880.98 72524.78 43138.59 66781.08 73241.74 46159.71 69513.96 73156.25 36987.21 46755.19 36111.14 41908.81 83854.45 91621.47 49377.93 59949.37 51967.77 47056.8 88249.82 70114.3 54037.38 81477.32 48414.86 42474.18 44691.97 36617.3 58405.29 51742.11 52431.68 42305.4 103625.7 49401.14 85473.65 76475.84 25427.97 84239.8 62106.93 82539 89248.24 47788.17 Thiocysteine 11578.66 19783.52 17215.96 9360.865 28627.21 29305.94 21785.87 16339.18 24376.12 8312.402 18546.72 15373.72 7424.144 19224.1 9314.797 14118.22 12569.1 17516.06 6986.041 25781.03 14039.12 16084.05 30742.38 29581.5 17905.42 25478.91 16416.65 10315.26 22199.85 16932.51 17050.79 14425.26 13596.33 18673.45 13557.22 11919.83 23788.13 17810.47 10163.21 11952.86 24481.63 10330.44 31265.18 15766 5901.311 5732.406 16761.13 14158.84 17405.18 20711.51 3-Sulfocatechol 330112.8 1404096 1933287 449137.2 482989.6 515304.8 2309080 395923.6 2290988 703776.5 140017.8 1253789 236720.2 2992712 953010.4 675855.7 541808.4 773652.3 854285.5 623637.1 487296.2 312905.5 569753.7 888732 981194.9 1120976 184971.4 434060.3 108903.7 791992.2 442255 2294835 320486.2 351399.1 781271.8 1192396 769852.3 546962.8 1684237 737923.2 2769451 963010.7 84632.2 1213557 400650.3 2431216 596150.8 1190501 301155 530195.2 L-Methionine S-oxide 22110.88 34700.19 58506.84 18417.03 20834.08 28747.23 31526.79 21185.67 18937.91 19831.52 23588.22 21291.88 8709.979 21953.27 26588.07 21378.28 18400.15 29240.24 30325.83 32934.52 32638.69 24348.02 30261.15 31042.19 27232.45 16936.93 18935.97 23329.28 21268.38 28079.71 20734.91 25909.52 33461.32 28178.21 24868.09 31814.41 28196.15 28508.88 17135.92 32828.77 23485.55 19970.51 31950.06 25606.05 26285.69 20895.44 24691.53 14016.9 23171.3 26956.25 5-Hydroxyindoleacetate 6253.457 11765.78 7647.854 4140.61 8528.542 8870.493 16687.67 12642.56 19114.78 3450.903 11906.11 3548.472 7938.41 9709.925 6104.559 4765.752 6911.453 11573.48 6609.065 9040.363 7135.816 11659.79 15381.84 22986.11 6941.328 4692.822 6708.993 3209.698 10302.4 6891.314 7115.833 6357.051 1885.599 9728.796 6777.691 3794.827 9761.375 9221 6815.99 1055.733 23283.38 2070.679 4246.693 9778.245 5528.086 9567.884 9088.999 7719.263 5438.701 9406.476 Indole 43942.68 47372.05 62205.12 42842.64 59129.21 61812.5 85857.58 62152.47 79752.1 56744.17 53493.11 66883.26 54566.77 65471.95 62218.19 52699.07 36585.92 61371.16 59648.71 70553.98 51799.83 46605.14 86343.61 78830.04 66036.18 52813.61 54696.75 66341.22 49345 52029.03 42479.29 51052.36 62811.55 51164.89 42126.49 53726.64 77151.4 67333.88 72417.66 68534.2 65921.84 63681.14 47611.07 58242.81 54815.2 61892.73 59490.67 67974.73 56219.59 53712.88 quinolinic acid 249671.2 309399.7 261110.8 340884.3 465519.8 289429 345789.8 380632.9 275491.7 272235 274404.4 356121.5 222947.8 260017.4 274543.3 282822.2 417986 317675.9 274468.5 393350.2 385867.9 400547.2 514195.8 478920.2 248611.6 370779.9 179727 306813.3 332473.8 460390.6 379734.7 206426.5 220060.1 420847.9 354078 413808.6 360601.5 372487.3 227840.7 400125.5 295937 338019.3 371351.1 305475 328596.8 283564.9 300805.8 398562.1 344107.8 345856.5 Serotonin 162242.4 63883.23 105542.7 88358.44 113501.1 93917 92960.24 92010.4 101755.3 73111.83 79507.39 85010.8 68346.1 127324.4 92810.72 97268.09 70406.37 102424.2 114263.2 98841.16 150840.8 80261.35 109297.2 188663.1 112771.1 118331.1 94044.63 71577.01 92209.55 87295.19 135109.5 101315.1 183060.1 115060 126903.2 107722.8 132735 139753.9 90199.52 124978.5 83962.45 80048.49 93913.66 79427.13 122102.2 120574.1 104435.8 98152.82 102461.3 108456.6 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione 339877.2 282859.8 321742.3 255124.1 299192.8 321560.9 315029.7 308795.6 302347.5 310725.3 272423.5 281679.1 154395.3 322058 268609.4 341653.8 225865.5 328680 262301.6 223108.1 301397 279520.7 239823.9 369366.1 290520.1 391388.2 184288.5 275533.2 442325.4 269099.2 373484.3 288464.5 377935.6 333126.2 275922.3 348046.4 316511.9 286315.2 205192.6 364530 256655.4 319849.2 310988.4 279468 258048.5 292960.8 311339.9 268400 350129.1 216496.6 Ethanolamine phosphate 86610.56 37601 34004.24 75173.51 95958.47 30755.94 37552.67 44290.71 63841.16 109645.9 114576.8 43809.57 33972.2 47831.16 41951.27 44533.25 46899.82 74979.91 80638.31 50860.07 48088.2 121581 63486.47 121375.4 60872.35 39489.92 46080.07 24077.58 99597.49 98471.4 59029.8 85813.55 40468.43 104934.5 95207.74 43362.32 126638.2 100082.7 40710.04 51450.3 34006.94 95570.45 40575.64 54351.89 41617 58017.73 33111.23 47873.77 73187.09 101744 Nonanoic acid (pelargonate) 9798524 10372450 8675928 9834726 8458856 11261800 9808593 6322762 8188692 9717958 10050790 10205900 5434852 4781460 9899537 6869172 9498561 10313530 9822540 6531148 9755481 9085209 9617844 6911984 9980468 8387310 8684740 8237120 9881772 7026116 4076615 9661961 8869575 9758851 8352930 9087975 10268480 8610404 7940868 9867292 8553091 9352677 11180780 9600308 7893192 8637384 9237845 9412408 9868563 7123372 Decanoic acid (caprate) 10379890 7838702 13253070 6549246 8416135 7884798 13186570 4899476 8045780 10377640 8150616 7569108 3899957 3705339 7652914 5972784 7194082 7939836 9606843 5642194 9610963 10571730 8297940 8761021 9610849 6910214 7801544 7016544 8122978 6958582 3254037 9012052 9637784 9152555 8176478 6943962 8363442 6617012 8519054 8202416 7476482 8012742 9006505 8670389 5584488 7660878 7361370 8601453 9044456 5878002 Dodecanoic acid 22498930 7995122 8571157 4421216 7010502 3850705 11807340 3258720 6882834 9914401 4779034 4442740 2329202 2925901 5017742 4672270 6889442 5362705 13534670 5041146 8745981 18600250 10060320 8020192 8260266 5381862 7471690 4019551 7309518 4969080 2553640 6006150 21861090 5961202 9418416 5999332 4751304 3754382 6701782 5668906 7242038 12598220 7794482 5048034 3023387 7071890 7834362 6916368 9741487 9629636 Tetradecanoic acid 29665990 18300150 11391200 7105148 16085730 6357682 21568490 8610482 18795500 17718100 12995170 10900120 4119685 5613298 7720374 7772406 16061870 11221020 15929310 13027670 23362860 32854280 20242720 31358560 18184280 11723500 13808480 8404585 20280980 16298710 4972984 14170580 25087400 12900930 13471120 10401940 11128520 8908109 11905000 12898990 13951180 11423980 19731400 10066280 5635348 18154120 13090240 12834360 13911890 12154610 Octadecanoic acid 32270610 36153200 42307290 21522910 24604570 23544670 38369110 20331710 30753010 44776690 25837720 26296880 6602076 9858561 22261090 14034560 41342380 30791300 21233400 22120220 35729200 52514940 32507330 51173480 33209190 29521890 25808420 33699040 39164310 29441300 10306660 24180310 25777990 32325880 31464680 25096940 29574220 19569870 16915160 29455690 22102080 19338540 46483320 25460920 17073220 25569660 41562920 28616080 44149620 20820870 Tetradecenoic acid 5660856 3047729 849226.2 894748.7 3751952 556186.4 4221514 1028696 2275340 3037484 2155175 1786059 439519.4 921747.4 973305.8 850853.2 3438570 1250373 3339816 2950953 4698420 3886452 5902326 4954086 3566629 2182692 1939557 547262.2 2601131 3027614 605084.3 2432443 3669539 1994767 2558050 1404551 1668853 1067030 1818939 2722045 2275611 765306.8 2256264 1681620 534433.2 3294949 1823423 2153694 1500538 2086274 Hexadecenoic acid 41837280 32843110 2518655 6745854 31646610 4292322 34577850 12796310 18783330 21459180 17005220 12728480 3295759 7821158 9570473 4672692 35475000 12625880 18798910 30231050 38168740 38436150 39128690 60545360 35826960 18963550 16207950 5468246 34644750 34126110 8419691 18016310 31304850 17905180 19825570 8526183 11848780 13110040 9508179 19674080 18249650 6729850 30260230 9656001 6897314 26891610 18683070 16720300 13853160 16109930 Octadecenoic acid 253821300 213086300 68929980 87765130 190824900 58883110 212938400 85348180 160373600 264278600 120484400 97498340 32729060 56989660 84733590 58659840 177252200 146967800 126216500 144078800 226613400 385824600 218493700 384718600 269526300 163455200 119914800 100112400 281566000 238178400 115698800 165044400 170583400 140798800 131188700 86026260 99861250 106765800 99471080 106129100 141462800 70053430 185299000 87185740 55310660 167781300 163973200 123770500 144430900 118111100 Linoleate 132792500 129791400 27833830 57968060 108508800 36032700 158470300 40979920 84398570 170625500 88029050 49083480 23842740 35949860 46303970 54545160 123846600 68648970 87887440 123492500 133203000 238457400 110552600 285420100 204792000 93137340 62884510 58903750 178340400 135504100 59345920 85070120 109920800 88723520 111249700 64366680 49175270 66979870 70724890 84424760 82836750 43693270 119672000 45750580 40318830 99787460 70226020 66699550 116980700 63244640 Octadecatrienoic acid 13522110 12315290 2731154 4348536 11035410 5348766 16699760 3589063 8784037 19154710 7517708 6071448 2688669 4398268 2784248 7152738 12540210 5368780 7607770 10877020 11739520 27353940 13025180 29249260 14172600 5716550 7485494 7283112 14776360 11309820 5858528 7502454 12297790 7952914 9873033 7323894 5723974 6997794 5140700 8748765 10212950 4969792 12219380 5327236 5212922 9944348 4480200 7172086 14496020 7572198 Eicosatetraenoic acid 6854032 5618190 2620274 4097773 7662292 3051498 6898378 3519944 5308766 5855780 6062632 2873439 1273608 2457556 3523608 3992685 7054984 3970801 5119246 8574037 5850222 13116770 9591831 13639110 4001058 7952390 4417158 4493272 13411580 6396798 3555755 4402172 7185906 5372950 8441828 6038522 3892483 4392152 4027779 6726430 4754921 3777862 8445455 3446544 3554774 4925868 3673602 3573400 5232816 4279776 Eicosapentaenoic acid 1440271 294598.2 451647.3 321225.9 463799.4 261541.9 519820.3 217963.1 519661.8 1277406 377862.3 221356.6 201191.5 256600 1419166 716170.4 548770.8 297283.6 1334700 395366.2 567108.8 1364333 688838.1 776143.5 380763.2 465585.4 453624.3 834164.2 612894.2 421246.8 1027264 324212.2 1301600 336893.6 470190.7 362588.4 356224.4 364333.4 314620.5 899589.6 468774.7 695091.1 762599.2 392047.7 1309084 514905.9 323378.5 342257 549617.1 561664.9 Docosahexaenoic acid 7990368 1396014 2648161 3688464 3187116 1467132 4700754 1273309 2563535 7072530 2988157 3090870 1480359 1418245 3242565 3646860 5536828 1896295 7386134 2074519 3656052 8484167 4324194 4812784 3882898 2347236 2646341 4093998 3919904 9146630 4038436 2299110 6732830 1281345 3747519 3740096 1855425 1088994 2697774 5356754 3106027 2898316 2861897 5144962 4902420 2774374 1693585 2443696 3216602 2972675 (8Z-11Z-14Z)-Icosatrienoic acid 1346190 1384137 430738.2 591338.9 1686481 490841.9 1577874 527669.9 1001022 1632775 1045317 780207.6 209644 703022.6 600269.9 529577.2 1152195 819929.9 885966.6 1292326 1315140 2053386 2529945 2559570 1274245 1172551 812005.9 863139 2124083 1565808 682385 1614104 1212279 948833.3 1939874 735081.5 1463559 775873.2 1034542 888305.2 1068908 838683.1 1246639 1170435 546228.6 1479484 950167.4 880601.2 990740.4 951958.1 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 1709730 703020.2 485889.5 484619.3 1301107 340044.3 1195665 410917.2 740622 1572766 789501.1 361218.9 267296.3 392374.9 586815.1 655029.5 1277374 384534.3 1040791 1022844 829285.4 1967610 1590772 2441195 892465.5 740475.1 577943.8 722533.2 1623269 1097835 907161.5 648523.5 1243933 734933.6 1179720 588663.6 668576.1 452378.2 620047.9 1120850 875022.5 498935.7 1008496 468926.8 771833.8 896519.7 418982 577160.9 912260.2 699480.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID m/z r.t. L-cystine C00491 239.0161 0.6727108 ADP C00008 426.0229 0.529745 AMP C00020 346.0558 0.596176 Uracil C00106 111.0186 0.6327525 IDP C00104 427.0072 0.5374111 Inosine C00294 267.0731 0.6666611 Hypoxanthine C00262 135.0293 0.645717 Xanthine C00385 151.0252 0.6727985 (S)(+)-Allantoin C02350 157.0357 0.6525851 Urate C00366 167.0199 0.5981045 3',5'-Cyclic IMP C00943 329.031 0.5110469 4-Pyridoxate C00847 182.0448 0.6444873 Pyridoxamine 5'-phosphate C00647 247.0454 1.75921 Adenylosuccinic acid C03794 462.0687 0.5206904 Phosphate C00009 96.96807 0.5564038 Diphosphate C00013 176.9353 0.5558867 D-Glucose C00031 179.0555 0.6499174 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 168.9891 0.5962392 1-3-Bisphosphoglycerate C00236 264.952 0.5340121 Pyruvate C00022 87.00718 0.5958806 Lactate C01432 89.02288 0.6008169 Maltose C00208 341.1094 0.6516944 Mannitol C00392 181.0706 0.6873482 D-Ribose C00121 149.0451 0.6397812 D-Rhamnose C01684 163.061 0.6793561 D-Arabitol C01904 151.0607 0.653662 Citrate C00158 191.0191 0.5463701 2-Oxoglutarate C00026 145.0134 0.5321081 2-Oxoglutaramate C00940 144.0292 0.565667 Succinate C00042 117.0178 0.5421044 Fumarate C00122 115.0032 0.555649 Malate C00149 133.0129 0.5476584 Oxaloacetate C00036 131.0001 0.5511208 2-Hydroxyglutarate/Citramalate C02630 147.0293 0.5476246 D-Glucono-1-5-lactone 6-phosphate C01236 257.0078 0.50971 Ascorbate C00072 175.0246 0.6492282 N-Acetylneuraminate C00270 308.0989 0.5848171 Pantothenate C00864 218.1034 0.6203189 Taurine C00245 124.006 0.6337236 Hypotaurine C00519 108.011 0.6410049 3-Sulfino-L-alanine C00606 152.0013 0.5813473 Thiocysteine C01962 151.9835 0.6168046 3-Sulfocatechol C06336 188.9859 0.6647344 L-Methionine S-oxide C02989 164.0377 0.6529588 5-Hydroxyindoleacetate C05635 190.0529 0.6184006 Indole C00463 116.0491 1.747505 quinolinic acid C03722 166.0137 0.5977488 Serotonin C00780 175.091 0.6439143 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione C04287 159.0293 0.6410278 Ethanolamine phosphate C00346 140.0104 0.5940118 Nonanoic acid (pelargonate) C01601 157.1225 2.162166 Decanoic acid (caprate) C01571 171.1383 2.242214 Dodecanoic acid C02679 199.1699 2.412265 Tetradecanoic acid C06424 227.2012 2.640204 Octadecanoic acid C01530 283.2643 3.474477 Tetradecenoic acid C08322 225.1856 2.447868 Hexadecenoic acid C08362 253.2172 2.670429 Octadecenoic acid C00712 281.2487 3.00905 Linoleate C01595 279.233 2.718016 Octadecatrienoic acid C06427 277.2173 2.537418 Eicosatetraenoic acid C00219 303.2332 2.627687 Eicosapentaenoic acid C06428 301.2175 2.487296 Docosahexaenoic acid C06429 327.2332 2.545464 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.2488 2.786512 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.2491 2.649376 METABOLITES_END #END