#METABOLOMICS WORKBENCH renpingl_20240503_210421 DATATRACK_ID:4814 STUDY_ID:ST003253 ANALYSIS_ID:AN005331 PROJECT_ID:PR002019 VERSION 1 CREATED_ON June 11, 2024, 12:41 pm #PROJECT PR:PROJECT_TITLE 4-diet multi-organ and multi-omic crosstalk PR:PROJECT_TYPE Targeted MS quantitative analysis PR:PROJECT_SUMMARY Presently, dietary patterns have undergone significant shifts, and understanding PR:PROJECT_SUMMARY the intricate interplay between diet, particularly high fat and high sucrose PR:PROJECT_SUMMARY diets, the gut microbiome, and cardiometabolic health has become paramount. PR:PROJECT_SUMMARY These dietary patterns have been consistently associated with heightened PR:PROJECT_SUMMARY cardiometabolic risk factors including obesity, insulin resistance, PR:PROJECT_SUMMARY dyslipidemia, and hypertension. High-fat diets, in particular, contribute to PR:PROJECT_SUMMARY increased adiposity and ectopic fat deposition, exacerbating systemic PR:PROJECT_SUMMARY inflammation and oxidative stress, thereby promoting the development of PR:PROJECT_SUMMARY metabolic dysfunction. Similarly, high sucrose diets have been implicated in the PR:PROJECT_SUMMARY dysregulation of glucose homeostasis, leading to insulin resistance and PR:PROJECT_SUMMARY hyperglycemia, key hallmarks of cardiometabolic diseases such as type 2 diabetes PR:PROJECT_SUMMARY mellitus. Amidst this, the exploration of multi-omic profiles alongside the gut PR:PROJECT_SUMMARY microbial landscape has emerged as a pivotal avenue for unraveling the PR:PROJECT_SUMMARY complexities of cardiometabolic health dynamics affected by the effects of PR:PROJECT_SUMMARY high-fat and high-sucrose diets. The approach of using a multi-omic comparison PR:PROJECT_SUMMARY between organs offers a comprehensive lens through which the intricate molecular PR:PROJECT_SUMMARY signatures underlying the impact of dietary compositions, particularly high fat PR:PROJECT_SUMMARY and high sucrose, on metabolic health, can be examined. PR:INSTITUTE University of Sydney PR:DEPARTMENT School of Medical Sciences PR:LABORATORY Cardiometabolic Disease PR:LAST_NAME Liu PR:FIRST_NAME Renping PR:ADDRESS The Hub, Charles Perkins Centre, D17, The University of Sydney, NSW, 2006 PR:EMAIL renping.liu@sydney.edu.au PR:PHONE +61432953638 #STUDY ST:STUDY_TITLE Metabolomics studies on mouse liver samples on a Western diet ST:STUDY_SUMMARY Targeted metabolomics was performed using liquid chromatography-tandem mass ST:STUDY_SUMMARY spectrometry (LC-MS/MS).to measure polar metabolites in both positive and ST:STUDY_SUMMARY negative ionization mode on cardiac mice tissue acquired after a 30 week dietary ST:STUDY_SUMMARY intervention. ST:INSTITUTE University of Sydney ST:DEPARTMENT School of Medical Sciences ST:LABORATORY Cardiometabolic Disease ST:LAST_NAME Liu ST:FIRST_NAME Renping ST:ADDRESS Charles Perkins Centre ST:EMAIL renping.liu@sydney.edu.au ST:PHONE +61432953638 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 35 ST:NUM_MALES 35 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6J SU:AGE_OR_AGE_RANGE 6 weeks old SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Australian Resource Centre SU:ANIMAL_HOUSING 3 per cage SU:ANIMAL_LIGHT_CYCLE 12-hour light-dark cycle #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 - C59.1 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C59.1_liver.mzML SUBJECT_SAMPLE_FACTORS - C59.2 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C59.2_liver.mzML SUBJECT_SAMPLE_FACTORS - C61.1 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.1_liver.mzML SUBJECT_SAMPLE_FACTORS - C61.2 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.2_liver.mzML SUBJECT_SAMPLE_FACTORS - C61.3 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.3_liver.mzML SUBJECT_SAMPLE_FACTORS - C62.1 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.1_liver.mzML SUBJECT_SAMPLE_FACTORS - C62.2 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.2_liver.mzML SUBJECT_SAMPLE_FACTORS - C62.3 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HF58.1 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF58.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HF58.2 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF58.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HF65.1 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HF65.2 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HF65.3 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HF67.1 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HF67.2 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HF67.3 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS56.1 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS56.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS56.2 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS56.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS57.1 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS57.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS57.3 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS57.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.1 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.2 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.3 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HS60.1 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS60.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HS60.2 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS60.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HS63.1 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HS63.2 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HS63.3 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HS64.1 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HS64.2 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HS64.3 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.3_liver.mzML #COLLECTION CO:COLLECTION_SUMMARY Mouse liver samples were collected at the end of the experimental design (after CO:COLLECTION_SUMMARY 30-weeks on the diet) during the cull. These samples were immediately clamped CO:COLLECTION_SUMMARY with metal clamps and snap-frozen in liquid nitrogen and stored in -80 degrees CO:COLLECTION_SUMMARY Celsius until further analysis. This process was approved by the University of CO:COLLECTION_SUMMARY Sydney’s Ethics Committee (USYD # 2017/1294). CO:SAMPLE_TYPE Liver CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY 36 male C57BL/6J mice were allocated to four different diets (n = 7-8) TR:TREATMENT_SUMMARY consisting of a control diet (Chow), a high-sucrose diet (HSD), a high-fat diet TR:TREATMENT_SUMMARY (HFD), and a high-fat high-sucrose (western) diet (HFHSD) at 8 weeks of age. TR:TREATMENT_SUMMARY Mice had ad libitum access to their food and autoclaved water. One mouse was TR:TREATMENT_SUMMARY euthanised prior to the expected experimental endpoint due to the loss of body TR:TREATMENT_SUMMARY condition and was excluded from this study. 4 samples were not collected after TR:TREATMENT_SUMMARY euthanisation making the groups (n = 7-8) TR:TREATMENT Chow, HFD, HSD, HFHSD #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Approximately 50 mg of ground liver tissue was weighed into 2 mL Eppendorf tube SP:SAMPLEPREP_SUMMARY and subjected to a two-phase extraction protocol involving tissue, ice-cold SP:SAMPLEPREP_SUMMARY extraction medium (methanol:water, and chloroform). Samples were then SP:SAMPLEPREP_SUMMARY centrifuged at 14 000 x g at 4 °C for 25 min. The aqueous layer was transferred SP:SAMPLEPREP_SUMMARY into a new microfuge tube and reconstituted in the acetonitrile/methanol/formic SP:SAMPLEPREP_SUMMARY acid (75:25:0.2; v/v/v, HPLC grade; Thermo Fisher Scientific) for the HILIC SP:SAMPLEPREP_SUMMARY analysis, and acetonitrile/methanol (25:25; v/v/v, HPLC grade) for the AMIDE and SP:SAMPLEPREP_SUMMARY NAD analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic method to detect analytes such as amino acids, endocannabinoids, CH:CHROMATOGRAPHY_SUMMARY fatty acid β-oxidation intermediates, gut-derived metabolites, nucleotides, CH:CHROMATOGRAPHY_SUMMARY neurotransmitters, cofactors and vitamins. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Waters XBridge BEH Amide (100 x 2.1mm,2.5um) CH:SOLVENT_A 95% acetonitrile/5% water; 20mM ammonium acetate; 20mM ammonium hydroxide (pH CH:SOLVENT_A 9.0) CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT The LC gradient program is initialized with an initial mobile phase composition CH:FLOW_GRADIENT of 15% solvent A and 85% solvent B at a flow rate of 0.25 mL/min. Over the CH:FLOW_GRADIENT course of 8 minutes, the mobile phase composition undergoes a transition to 65% CH:FLOW_GRADIENT solvent A and 35% solvent B. Subsequently, at 8 minutes, the composition shifts CH:FLOW_GRADIENT to 98% solvent A and 2% solvent B, maintained for 1 minute. The mobile phase CH:FLOW_GRADIENT reverts back to the initial composition of 15% solvent A and 85% solvent B at 10 CH:FLOW_GRADIENT minutes. At 12.5 minutes, the flow rate is increased to 0.4 mL/min, while CH:FLOW_GRADIENT maintaining a constant mobile phase composition of 15% solvent A and 85% solvent CH:FLOW_GRADIENT B for a period of 2.5 minutes. Finally, at 15 minutes, the flow rate is reduced CH:FLOW_GRADIENT back to 0.25 mL/min. To ensure system stability, the final condition is CH:FLOW_GRADIENT maintained for 1 minute prior to subsequent analyses. CH:FLOW_RATE 0.250 – 0.400 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE API MS:ION_MODE NEGATIVE MS:MS_COMMENTS Targeted metabolite profiling was performed using MS multiple MS:MS_COMMENTS reaction-monitoring transitions. Multiple Reaction Monitoring (MRM) Q1/Q3 peak MS:MS_COMMENTS integration of the raw data files (Analyst software, v.1.6.2; ABSciex) was MS:MS_COMMENTS performed using software MultiQuant 3.0 (ABSciex). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS abundance MS_METABOLITE_DATA_START Samples C59.1 C59.2 C61.1 C61.2 C61.3 C62.1 C62.2 C62.3 HF58.1 HF58.2 HF65.1 HF65.2 HF65.3 HF67.1 HF67.2 HF67.3 HFHS56.1 HFHS56.2 HFHS57.1 HFHS57.3 HFHS66.1 HFHS66.2 HFHS66.3 HS60.1 HS60.2 HS63.1 HS63.2 HS63.3 HS64.1 HS64.2 HS64.3 Factors Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd 2H2MB 2828567.239 2689992.596 2666402.095 3001184.18 2904923.788 2729970.7 2511056.697 2755326.479 2361224.218 2554778.319 2305537.153 2580072.602 2640553.304 2719616.261 2757687.173 2663476.454 2281829.333 2810260.687 2633798.365 2620447.233 3969640.896 2823696.367 2866752.776 2915081.539 2561834.257 2667983.2 2789823.5 2771135.82 2924689.465 2744315.072 2862073.831 2-HG 196530.207 140265.329 153151.3225 206255.095 136268.9185 177419.363 131495.3635 242636.7205 303217.1785 322450.356 230757.867 175684.972 225606.244 203505.296 198907.139 324084.2235 255196.1455 282007.0805 231520.191 363848.247 245261.4495 414469.572 353630.032 207916.8775 122380.753 104426.028 327529.3575 369440.8915 175026.66 86191.0425 211422.157 2-IPM 954788.5836 825102.982 870339.6278 1053987.341 972854.476 804421.164 910229.8412 1198366.364 1414536.398 1738554.302 1199458.612 976104.5138 1260453.621 931462.6949 1030600.454 1681723.525 1190436.704 1763036.971 1317528.172 1724206.605 1227545.989 1703867.279 1777745.979 1269184.594 690732.9874 675839.003 1487626.299 1913008.548 942714.525 618959.4212 890973.625 2-KH 32786002.95 21911791.3 30205816.6 18847500.2 23276714.12 29998143.51 17347317.66 32801132.08 30530303.63 34740414.4 30246139.59 34362880.91 29303600.92 32166178.29 15407771 27228118.72 32306397 30984734.86 34298556.3 37604173.49 33343592.47 44569095.93 34214318.84 29364591.02 22771843.54 37246337.6 25953643.94 36601071.05 21032078.65 32409245.01 22409982.29 2-MAA 25806.798 13006.5435 18799.295 18227.696 19720.3195 23934.3375 18189.088 25486.408 28993.9495 31461.666 24547.3225 18933.7475 19854.951 21095.178 15914.1045 26676.5785 23940.73 27106.8025 23369.071 28373.571 20665.116 27754.929 28573.225 28174.992 12224.0515 9578.023 26613.649 33222.9075 20481.4785 13589.2525 16542.8385 2-OB 7513.6 7136.8645 3887.333 6905.405139 7308.617 11624.6425 14079.742 3846.4365 6495.0815 6583.409285 9572.7115 7524.906884 13337.299 7154.3675 10209.31 18154.6535 15103.00784 4932.44 9188.7265 17412.929 6580.698259 6805.9885 6167.479413 15580.043 4986.004 2943.426 3960.963 12894.652 15151.9245 13525.877 2081.984 3M2OB 83978.884 125913.732 42631.84125 42310.946 86480.31674 89242.91581 38093.14373 56166.05162 85309.882 86698.764 59090.266 75168.556 84698.264 49879.48 96190.298 73221.308 35665.24 24382.446 172245.132 51118.886 18881.296 38056.152 63696.308 38224.71 46242.182 48301.618 49395.50956 70462.884 55625.996 67811.08 37734.056 2-OD 1649270.949 1977894.695 1821388.592 1638148.161 2011446.071 2286704.739 3908304.407 1797436.718 1958537.045 1979797.989 2412708.619 2706630.862 1720748.076 1804906.051 1346921.324 1929049.831 1177360.395 1735171.325 1854707.924 1660864.945 1088441.016 2081661.667 2163913.557 1323108.768 1554161.702 2321276.22 1831057.417 2250714.273 1724702.105 4293935.709 2090141.451 3H3MGcoA 1243098.438 2298766.49 1661262.621 799963.018 2872493.243 1926157.601 1120914.811 728045.4145 2972080.092 915982.854 730247.197 1028512.605 920936.8945 2505503.559 1947890.827 1050284.764 358080.4685 1585689.319 697697.1905 1607764.022 1157143.583 1286331.664 448410.868 260202.894 3123593.978 448916.57 2068887.785 1934504.158 1326585.501 1259203.635 4267118.354 3-HB 102.453 101.88 143.085 118.86 211.503 203.754 239.265 238.11 319.781 186.771 84.276 186.771 271.68 255.867 66.906 84.273 67.92 118.848 119.646 117.612 434.025 195.255 252.804 67.92 267.588 186.78 178.443 237.72 69.294 288.657 892.449 3-HK 2736953.519 4869092.704 3662675.47 2611945.75 3230836.177 4301046.153 4813430.548 3787393.334 6754977.325 6557073.243 3058473.101 4697905.04 4248824.481 3542771.177 2487505.743 3294893.552 3306300.271 4753754.763 4161823.822 4137236.999 3797881.948 3517357.04 3734400.973 9149807.861 7813983.139 6365784.25 3848015.282 9956055.313 4711247.439 3849150.574 2451286.714 3-PG N/A N/A 891.918 N/A N/A N/A N/A N/A 1246.131 898.29 712.044 535.464 N/A 1427.949 N/A 1623.969 376.947 535.248 N/A N/A 723.357 538.596 N/A 723.357 N/A N/A N/A 1957.338 535.248 731.106 712.908 4-HPA 41635.06241 84029.65729 131717.3757 76324.56339 138260.1368 142210.4546 112571.7866 182694.0219 127741.086 133419.8269 67762.81991 64071.79167 85291.97184 149761.5617 52491.22894 56719.96577 38639.95973 48193.248 54704.423 67628.65512 28373.36848 96681.51205 110933.9691 125845.3503 36331.55377 70506.4524 61473.84291 219442.0579 88493.09019 118775.6477 121799.7562 5-HIAA 4856.5815 5610.178 4082.3535 5180.136484 6643.31 5058.952 3966.7755 1922.601 6139.532 3402.3085 9715.764 5878.6515 4430.232 6577.855 4775.918 3236.2055 5900.531 4483.2195 8352.0285 6064.036 9302.9155 2638.882 6487.9955 7224.431 15780.257 5376.8005 12122.305 2886.469 2539.1105 3475.1735 10793.333 ACP 16658.64 24146.2535 98393.30785 41558.919 16739.1605 42720.918 79326.966 20757.752 28093.54989 15716.009 35594.829 26441.963 39181.8175 13147.8375 8902.3145 19856.487 7470.5935 16750.31 19593.4035 15952.803 7627.5515 43846.861 26855.651 16817.982 14362.694 15117.623 17339.5585 19699.799 27479.7405 18206.321 14416.7135 Aconitate 2136.105 2107.825 2252.8325 1343.235 1154.99 1489.7125 571.5125 1322.09 1013.7425 1046.39 1967.84 1948.6175 649.27 1150.2125 900.2625 1735.285 732.2875 1107.0975 1170.89 1077.145 2235.72 746.2675 1933.0275 1050.13 634.9875 1259.8775 1392.7575 1897.5475 1043.4425 1506.3325 1257.185 ADP.1 5194950.639 5703297.505 5358875.667 6069187.345 5612738.712 5615177.618 4434542.18 5558352.05 5805029.297 4822779.288 6369307.159 5229625.096 5643941.714 4706568.65 4353422.847 6267057.446 5441217.561 5078661.877 4082573.457 4312723.559 4116934.93 4449794.54 4908149.837 4178111.188 3144801.612 4444274.21 4805172.489 5319056.873 4635743.706 6055565.64 4739414.407 ADP.2 1523256.59 1594792.711 1914934.035 1985815.664 1975719.407 3551660.205 2885554.012 1913098.21 2773661.092 2315770.231 1326755.681 1261969.642 2139136.375 2140200.321 332256.1635 1143681.635 913735.8865 676438.492 1273735.629 1346166.721 438601.3595 2000288.916 2879836.333 2191440.597 473235.479 2284908.22 1400419.916 2721023.015 1811382.777 3710855.725 1117644.649 Allantoin 1110098.853 1113085.011 1260863.3 1209394.534 1204194.728 1999065.803 1876312.714 1229271.171 1532278.975 1409008.13 928933.313 764418.4745 1315954.851 1343080.675 314991.908 770532.5255 676037.0055 463169.189 937198.3055 795670.4515 313344.1585 1280990.692 1875848.364 1492020.045 321513.733 1807069.06 967841.239 1478394.983 1221882.137 1986830.751 680524.0875 AAD 2455619.885 2914650.342 3355012.507 2222477.959 2731888.584 3280997.218 3414624.947 3341502.252 2588598.687 2657791.313 2575474.724 2583309.038 2555327.766 2916547.673 1937876.801 3002207.216 2462512.238 2317061.641 3189094.751 2134758.199 2340514.944 2048498.62 2616525.975 2784980.995 2091204.39 3234119.97 1610839.147 3439637.632 3245637.731 2887996.773 2204376.485 Ascorbic acid 442010.8565 571220.3305 589455.3265 913443.8435 948180.1705 1078793.445 986094.8685 1166774.418 233667.7165 607410.576 248438.384 245039.502 481849.769 209630.9415 162095.4575 405229.888 350353.22 474087.4505 577318.6125 207948.4695 249808.4345 339804.6255 751173.8385 652888.269 451572.3935 462137.503 207385.357 3152394.88 709682.039 283132.1865 307350.369 ATP.1 33966840.07 24562261.39 29330962.56 19615499.1 25859359.61 30303718.47 17520779.81 34100533.05 32381920.99 35867037.79 33252707.53 36283469.74 30545423.85 33620148.95 15512141.92 27792762.55 31181680.35 35174754.05 37200613.75 42873914.54 33526940.38 44080994.87 41287258.82 31022973.05 22555542.36 41421241.8 27987623.02 40485437.56 24220815.81 32989750.48 22518334.07 ATP.2 204244.692 206630.043 417978.8425 298705.984 461148.898 819288.1955 256844.621 371016.7165 409005.948 574910.636 244957.4535 216709.5485 394788.2 444282.758 45612.6495 154822.734 125931.1015 61746.9605 236770.8265 144200.232 47876.2965 420902.8455 806473.8165 299976.924 40940.206 452885.755 184036.8635 402148.599 184239.948 1065423.331 82311.496 CholSO4 475242.629 505023.7335 989655.6945 711032.7162 1139427.817 1849598.407 671946.97 858408.718 1008391.289 1222216.437 668037.3245 465335.827 893540.5505 968412.2035 176926.216 410218.7675 343853.89 151376.5875 497813.737 339133.147 137203.4775 940157.23 1500661.058 634259.024 131676.0735 1039532.7 444998.5335 934778.4325 449231.196 2386333.605 173240.5845 cAMP 1658312.958 1551580.94 3042196.6 220690.382 5294664.358 1552661.152 2373610.995 1260765.724 2180402.426 3000359.744 1933131.418 832150.598 1654975.908 1903589.658 1529657.32 611994.944 1376066.856 2769800.436 2469243.316 6753450.969 5177743.502 2481273.116 3992117.706 1398508.712 3554184.315 991987.33 8175340.688 2403268.146 555805.472 936714.832 8386423.957 Cholic acid 118844.1875 133377.5315 118910.7 132989.06 140881.018 114313.921 166855.4755 121882.1575 101111.1825 256707.1955 102659.0785 95871.9515 83362.392 161537.98 73191.365 102596.899 127957.737 107626.593 139401.4775 131123.36 129082.726 102942.8245 113016.3275 133099.501 105358.188 146292.292 110914.462 409880.3755 157540.0175 119411.975 85059.6 Citraconic acid 504494.1676 1582448.75 6606508.468 528324.275 25556948.15 7604429.681 8324771.407 2673792.313 1193412.05 112704.785 994321.1465 227976.4555 930224.729 2554706.813 7488878.825 306186.2256 71990.254 513702.0089 195239.1627 43827.177 287414.209 425021.7515 762781.0057 109986.6726 180240.747 350115.147 89447.42543 2542903.227 1880718.981 2011880.292 757979.5207 DCA 43128.4515 22356.639 84544.0025 68787.765 44475.507 59099.2655 74911.549 58674.1 114835.592 182476.061 64338.237 49899.2115 61515.576 69594.8255 41154.2985 68312.439 55401.14 106736.5105 83478.1705 76583.3775 48257.789 68440.488 42118.171 46331.681 53914.498 41279.017 84984.967 179318.124 64185.6785 33846.628 34034.853 DRP 7811.832 23780.7525 23384.514 5190.422 17125.5245 15011.8275 13137.939 16288.1135 10525.4125 5402.255 7274.3475 6638.4415 10506.7815 7033.3425 5957.082 2606.0275 2180.7645 4102.783 4098.793 2942.9775 3559.21 5971.8995 8723.9445 5940.327 1650.9335 6301.363 3475.129 4574.7205 5709.8655 14594.638 12986.8775 Fruc-1,6-bP 3933.285 2088.989 1273.3645 4902.6895 12603.0095 5132.369 3517.9565 4367.589722 1543.772 4959.826 1950.642079 5405.2185 1035.333 2845.325 4942.5275 8009.437 3372.4905 4875.588 1791.5545 1416.378 2750.401 5508.9595 2115.413785 1837.135289 3057.7545 3590.0585 2785.0985 3104.8975 2307.238 3211.058 693.57 Fruc-6-P 130150.779 201984.073 209507.6625 195258.5645 343795.76 318764.643 191026.449 372721.6325 222236.5965 340202.3305 163568.6555 114611.479 173675.568 306111.282 180055.5335 128916.001 146644.7185 103242.489 167877.0085 155944.4725 139724.7285 180742.9825 327665.375 234028.909 86323.332 254929.302 145218.8115 423895.701 291488.409 405070.0125 152654.406 GSSG 10444737.74 9935954.47 16093300.74 13150184.05 17246672.45 16675017.24 2497723.512 15105424.69 6977750.011 11401844.92 13754834 13490071.94 14348501.84 9854755.135 7715044.164 9691117.405 9986512.849 9970805.965 9914959.084 7390104.044 6226763.931 12574993.21 11337055.15 5895482.853 4010392.228 3684430.82 12918403.37 7659379.805 4935792.008 17886973.2 12719205.44 GSSH 15210888.2 17266797.02 18223794.38 20679988.6 18577047.31 21049851.47 20874808.39 18909196.99 17947536.31 9801804.366 17987584.82 13173850.77 19330190.52 13333016.15 9022145.346 17462802.58 16972640.06 13531950.8 19319063.21 14674958.97 7639696.78 12470054.39 18012678.19 13539572.26 10268859.66 13183721.7 16641760.16 20426495.07 14314730.54 26021381.83 11204082.6 Glyceraldehyde 17749405.9 18093503.35 24345105.44 17042041.7 18089667.25 21993699.04 16627287.62 23476956.49 19287735.29 15873319.38 18708477.24 21429703.78 23265437.88 20824464.58 11795851.22 15992354.77 21827731.91 19211640.7 22616214.21 21665420.67 16559005.16 17231712.21 23255481.37 14261347.24 15748486.76 25244437.7 18049165.89 20082205.66 22610783.18 21293133.17 15480929.07 GAA 176552.1815 176605.632 195079.546 157660.2185 139544.2655 169546.6705 73813.0505 228525.9255 122548.8925 122264.6355 148074.818 167944.5125 185893.1775 162952.536 120294.613 144244.5875 160702.2955 151013.2345 179793.4455 160144.789 183500.377 142158.706 185886.945 186233.417 122692.026 162174.697 130809.7665 86811.256 144938.567 167809.239 172110.5995 HCA 109812.534 147246.7275 91866.3045 113582.915 104512.8505 111984.5925 204397.6945 117642.4355 111386.9935 86922.766 80743.8825 70557.0935 67354.51201 58389.338 39008.174 79807.2995 57350.935 59005.6145 63279.27427 45204.69 59260.7675 50325.4785 76584.446 133375.808 88398.5475 191320.215 47045.9765 199767.403 133092.983 156151.0915 73562.3225 Homogentisate 17371.4145 17521.888 12191.4835 9317.653 10497.1435 19784.3825 11396.949 11393.313 15673.988 13939.8255 14927.573 17741.3675 17229.969 15221.3495 12580.0365 8248.8905 13907.213 14536.34119 13435.5665 13341.3795 11840.889 12353.23 14249.055 17284.9365 19736.54 23517.7545 15128.0655 16929.33621 22046.26496 8810.9625 19351.6185 HICA 13170.203 3756.9725 5257.2115 2606.9125 5504.42222 4429.6615 4345.5995 3500.936 4002.0375 5442.757 4521.388 3289.598 1230.504 5903.695 8804.970261 2836.4245 6386.767 3275.5945 6275.9405 3491.2895 2911.0335 1921.953 4251.5615 5920.153 5289.099828 4440.7735 3746.0175 7073.431 4153.632 4095.006372 3318.357066 Isocitrate 31403.04166 38745.62735 70286.94445 45077.92598 107535.9028 44496.74872 44585.75629 193724.3556 34773.63657 30593.55221 52105.2174 47125.20957 46241.40761 39627.00039 48204.6995 41628.84821 34359.95055 31944.9398 48558.96218 46168.58403 64156.41228 34410.58372 45786.82123 45715.12003 46671.2462 44296.7732 59233.62671 46136.36982 41904.44126 29528.53201 61537.55741 Kynurenic acid 17982.5695 24001.407 24006.8975 22530.335 27819.1595 32555.4355 35732.9445 17668.772 33423.803 34875.3755 30419.304 22947.705 19220.592 14359.4195 12574.0765 24568.7135 25341.042 14853.7855 25181.6785 25812.147 19452.19 19359.6865 14644.9165 24688.6975 15626.8065 23461.623 13157.122 16093.492 23071.134 25460.4375 10875.5025 Kynurenine 108348.0185 87237.80967 80309.8505 178025.0365 50265.26661 51674.93259 45865.04921 106639.9007 94394.08187 96052.54852 54776.94942 43704.29155 53848.19713 69870.079 51548.20642 67920.79757 68977.80952 86823.59322 228953.8338 57590.09599 44089.19863 61136.00026 79835.85029 78782.8048 36380.56115 108318.467 43794.42793 129917.8588 99684.242 55133.03373 33426.93115 Malate 16971.084 32598.832 18085.7165 22478.9155 15527.151 12622.748 18553.912 21822.9085 15810.5945 18308.787 11016.2255 7036.13 7260.549 13833.306 7675.586 7427.3115 6104.078 18695.0435 12172.0195 8536.9485 7798.5465 11383.874 10317.3025 12810.306 14438.2055 32591.9085 7025.5405 76583.6775 24443.716 18428.4955 13383.3915 Fumarate 8581460.748 9621943.547 8086458.136 8556542.971 11025012.14 12317772.53 18072211.43 10877706.26 10784934.07 11545428.57 14686778.99 15076655.23 10425020.09 11763388.82 7738273.175 12547769.74 7418758.598 9270256.83 10065107.51 11018153.08 7503661.946 15072981.31 12648380.82 7626342.27 8487752.682 12904262.2 8895476.284 13845537.79 9814608.877 20146975.38 15052152.55 Malonyl-coA 954389.252 1060889.295 757341.7435 891588.217 1088266.972 1181425.421 1940031.668 1017804.361 966434.7345 1001464.257 1456571.579 1423158.228 1036642.475 1017657.806 758148.5275 1201315.527 677424.3425 807322.0795 926009.635 1045107.343 630315.2625 1258922.949 1294289.236 802877.2425 876071.037 1307056.26 926636.68 1333589.743 947716.31 2221054.405 1260236.987 MEV 13772.559 13401.184 21142.074 13655.2265 105653.004 14379.66142 69240.50558 14954.9405 7857.561618 11157.07 12581.738 11159.7005 16471.05143 7421.447 7708.325693 20761.0705 9687.11 16856.242 39266.461 75861.67779 107680.7716 6285.6365 9162.885808 9889.9415 113331.8423 8745.415 114855.305 72763.9515 9691.002 19003.4735 274037.2275 N-Acetyl-L-Ala 3165.406 16361.7025 9304.878 9856.684 13924.0645 11279.363 6911.9745 2689.9285 14868.3525 32591.0235 5333.6905 10024.0145 4464.3835 18481.1175 3704.938 4854.3215 8380.75 6994.537 4599.8825 3020.8725 7267.027 10485.803 3998.8225 6655.103 3899.9225 9804.569 5456.9695 5871.508 6628.0135 5064.424 27059.767 Nicotinate 103080.3315 111802.574 126109.1075 118021.331 153438.843 159423.9535 197749.953 205298.311 108231.0105 134610.7355 126484.597 132598.4095 102261.3765 136905.838 79168.4815 102404.647 118248.059 147353.6265 181628.792 143391.6535 95623.087 99966.48 119309.2355 129921.781 108938.0077 206232.283 110534.5095 201307.866 98672.1125 153825.9555 154553.7495 p-AB 9489.7375 5085.2245 17027.196 5833.8425 7092.0025 10148.2315 10482.998 3419.845 9328.258 4875.85 6750.5455 10321.2915 9587.877 17017.384 12652.715 5721.3995 9608.4465 4663.923 15791.5085 15224.5045 23181.865 9867.635 14896.0115 23299.881 9256.8635 16702.0205 11462.6165 5406.443 6283.91 10090.3065 11486.7585 Phenyllactic 15103.924 35352.028 32495.531 19200.45459 22883.713 18374.612 24788.153 42831.6755 18149.486 28071.01898 18289.75114 18249.83298 23299.14525 28569.51 15322.62 14383.44331 17190.4256 20148.87032 24000.6195 16253.5235 22333.58 15890.677 13532.423 31245.7605 18185.906 37334.769 14687.8335 67981.96508 35820.1505 24697.80983 20649.29771 Phenylpyruvate 5623.144 17066.218 6317.882 7601.37 7736.562 9888.19 3969.034 7883.772 11510.89 7531.88 8972.738 7013.432 6742.26 11629.172 9692.614 6897.02 11069.336 20392.826 11245.516 9925.782 15401.336 4013.661025 9889.866 12738.726 14366.63 9162.158 11321.202 7626.384 7487.7 3821.206 10315.632 PEP 3265.769399 5962.094513 4434.830299 4091.113929 5784.763146 7707.181704 5095.79052 4919.493351 7403.294372 7472.563842 5272.042118 3289.812241 4943.575762 6724.687287 2506.645146 3128.367027 4928.410761 7106.495045 4952.311906 6244.489955 5914.250014 3601.479476 5830.561044 9026.923311 7539.084793 6905.76292 8004.860854 5630.989745 5421.575067 4951.86098 5782.859343 Pyroglutamic acid 43859.613 103589.391 167758.9685 64714.165 125017.274 120796.8925 57128.821 107320.0205 100397.7295 119552.535 84810.12 79900.2645 118802.5995 130798.521 57536.5175 58202.7675 44294.116 79292.49 87149.462 61685.9085 41594.613 65698.734 116235.0295 124746.101 51822.07 83128.249 76401.43 84826.9395 91555.34469 126779.929 107166.237 Pyrophosphate 15049.9945 20167.488 21583.9495 17016.4695 24732.534 18572.389 33561.703 21377.462 17097.001 19273.8735 21783.557 27461.4135 22679.4915 20124.538 15727.8655 14739.3985 21936.85448 19803.1395 25478.52 22170.569 12951.7 15457.8755 18658.01 20593.0475 20630.6775 24938.611 22594.472 34218.297 24474.1435 27233.2925 15385.4335 Pyruvate 779028.967 1102834.074 824281.647 930644.345 660930.5235 1049079.906 1612830.566 1138096.127 991202.329 907397.12 691076.2705 556494.694 788016.7835 865052.609 486455.383 583030.955 494616.6605 972663.5835 693100.705 606179.515 337486.7745 740558.814 633231.177 1242065.232 383615.548 1562457.3 551757.607 1453738.992 1440903.548 818963.147 460265.724 Saccharopine 5510.478694 7946.584264 11173.46734 6120.414086 11846.45074 9485.784084 11419.48586 11586.28129 7727.30031 10886.7587 6028.371317 6542.876052 6133.309655 11688.00091 7075.676452 6560.607327 6596.447412 8594.814273 8135.644149 10035.47934 12184.24571 5286.874315 7751.347597 20660.60383 10093.53864 14056.5848 6930.762432 7856.351727 14053.75502 9359.814912 11249.03524 S-adenosyl-L-homocysteine 53267.392 20436.928 40503.612 52533.242 53194.928 50978.578 37852.406 34378.594 40885.648 34727.68742 39607.71262 61647.892 42530.336 42907.304 31336.04672 46996.08925 34931.31807 42598.018 30782.764 41964.702 46136.406 51528.794 46772.946 42270.73123 57205.32303 30467.612 55725.988 36942.506 29284.608 42475.398 44366.582 Taurine 415417.3245 1006684.09 175292.2315 196565.464 867788.328 308113.178 1070411.305 438587.9055 265849.574 696990.938 271187.1045 389238.288 1155244.934 459514.7745 99520.287 513958.4725 241579.8065 955725.883 351138.1055 339480.942 403054.8395 697312.5425 919469.5675 1928754.725 470597.9755 1377633.45 233708.9 2008480.058 715132.624 922437.5655 520848.4305 TDCA 50431232.51 46208407.24 36030208.53 28693224.76 34377364.97 51110510.97 25917147.71 20768233.14 48854228.92 49518502.65 32470302.73 40862875.03 50942490.65 44349429.78 20910012.53 25034741.65 47050093.49 50053886.33 38727426.74 52726744.18 45156118.88 40174943.2 39098344.66 55045970.44 39404846.83 65779624.3 44771513.29 50847089.05 52140273.94 26763815.13 41069505.4 TPP 25726541.84 33821398.86 36038947.02 9605581.622 26728375.71 52416008.48 7095138.464 15904156.83 48207351.8 5842452.907 11581323.52 6709643.128 12511669.02 14340568.97 9649363.514 8446926.34 4963895.708 12672226.19 3095579.472 2864660.414 6108831.522 10850941.5 8845089.904 4411598.318 4458067.508 17548045.4 4837318.473 4112855.98 31369396.52 31880822.17 7044395.198 Thymidine 37631.64 60451.228 40843.7585 53304.4705 44922.3895 53672.1215 71595.244 51501.06316 51486.7835 55811.002 38922.415 31675.572 31515.872 40937.9055 24116.405 28757.5915 34941.956 49521.198 32679.70014 29080.421 37709.62999 34152.0295 53306.68537 46351.0565 25308.392 71683.55 32040.58926 44258.11381 58617.514 50906.974 34647.9285 Uracil 73579.182 86435.838 139009.298 84241.354 126728.136 74898.014 151494.37 144627.854 128648.344 310474.96 68884.218 149367.03 67671.406 85715.52 53174.668 84600.806 62472.376 85495.802 77581.45741 88927.526 77176.24 87993.456 68793.356 102333.408 97862.976 55049.546 67570.692 235120.938 77760.748 89139.308 78494.022 Uridine 158761.84 396005.534 176969.226 218863.238 330277.666 245261.626 403554.952 472519.446 427198.14 1447848.428 178469.288 231825.374 202245.064 424588.04 128860.81 209929.438 219334.814 790155.484 318450.438 401083.104 332680.792 271343.532 189310.148 447223.51 405886.87 255508.084 283656.882 2909275.406 729124.712 116402.73 264425.314 Xanthosine 1962853.943 4504765.347 2588464.79 1700398.712 1820091.947 1384750.664 2215480.877 4337044.69 2442547.435 3195745.608 1630111.182 2486418.189 2350110.271 2725911.895 1476055.522 1988253.705 2175237.077 3013768.561 2467156.366 2178043.346 2920304.736 2291037.605 1634619.966 3777863.268 2204427.18 2736081.4 1575355.907 4819973.268 3527149.541 1501262.468 1208538.315 XAN 918091.3265 4475242.131 2876697.922 1044134.365 1410783.594 844441.3385 1246118.968 4585969.519 880271.637 1316072.875 1054425.14 2027335.834 2008027.33 1095693.72 1134711.005 1149343.325 982020.876 1275301.895 1052668.821 594181.5675 1424928.59 942464.424 646767.9715 1590579.144 838134.678 1307427.68 638973.798 2069334.978 2654101.307 1684385.921 1047844.199 Acetyl-coA 13539.166 16030.404 12880.779 11009.411 9041.4135 12207.6605 17145.206 17249.3145 12447.9725 16589.1385 13897.145 14807.057 12921.7145 14150.942 8827.901 10350.47213 15090.7225 18008.653 10405.832 12921.327 11777.9075 10917.952 15080.641 17297.1875 12629.462 18902.693 16926.257 20903.1385 12975.7785 15086.2365 11843.1315 AMP.1 24260.92291 28200.4035 40998.22903 7454.7015 201081.5039 23878.4995 68118.10273 18573.75412 29417.7456 25889.243 17955.386 11516.762 16479.161 22012.0155 27371.49 14246.46329 20798.42213 29949.8715 43643.008 108626.554 229945.5835 23096.11344 30384.7825 14084.117 234662.5685 13004.511 144274.582 33186.6175 10473.58248 12306.38865 766223.9125 AMP.2 41266666.37 40457608.89 27976058.66 38205328.26 26611629.7 33429363.91 53095281.27 34362086.67 43140174.02 36903511.81 28896713.69 25985337.99 35980944.92 31019423.84 22612602.25 40288227.74 29040863.64 41133493.68 33331968.28 38572792.5 26529239.51 30828649.05 36641088.17 52551657.72 32088442.3 50862432.2 31443383.15 41939288.03 39310148.67 32306706.09 30168196.67 AA 8909216.918 8637794.98 5393586.378 7906032.908 5690577.824 7086279.036 10022115.6 5502638.113 8505984.626 7197879.777 5596330.435 5265434.58 6332464.382 5852243.868 4322235.981 7245367.621 5425268.142 7914612.037 6528724.342 7925255.902 5732739.038 6358375.195 7947743.964 10944743.17 5847349.723 10985058.7 6958445.402 7839278.125 8014238.961 7369689.89 5961314.817 Arginosuccinate 33380.5715 78221.3815 69275.4315 33837.6445 44682.47522 34158.055 50457.3625 84483.207 38296.3305 55519.5755 37655.451 32990.1735 55950.09405 55462.147 31060.4135 30863.488 44767.611 48561.6295 45282.641 33737.498 47711.087 30014.48 30962.363 60602.295 36648.102 67997.402 34356.498 139969.691 74883.381 52970.671 39716.363 Biotin 182766.7825 167918.5305 230050.849 198511.166 341800.67 289406.685 403674.025 298173.635 171844.6255 218922.7025 200842.7725 246274.0385 192818.6375 147762.9895 122696.846 251898.2395 140722.7705 140878.623 170748.648 146091.473 109193.8781 188750.0355 169044.7145 172440.499 119045.409 208805.224 134194.815 1035509.516 197558.186 296902.6 192782.172 E4P.1 1692631.35 4057576.678 2348347.199 1480134.897 1477298.884 1127612.442 1949259.403 3757281.768 2060441.685 2691740.746 1461703.836 2076878.658 2080738.482 2282390.214 1204218.77 1807442.759 1786911.955 2722792.157 2179784.991 1896148.78 2599489.143 1859024.471 1317726.57 3221334.845 2088380.718 2408871.75 1396676.187 4182617.808 3031386.379 1342581.457 1112653.883 E4P.2 180724.998 202382.048 238463.526 235865.377 199675.6685 257017.296 138197.877 264496.2385 169432.68 220518.362 214094.2615 180050.028 202707.961 223446.2875 126680.5295 162944.6675 180382.028 171427.898 182443.8965 166219.336 122938.978 220468.7825 188683.8905 187597.0295 122256.1545 154764.569 192870.419 167616.469 172614.876 235069.6945 210284.2265 G3P 100835.7455 96350.103 154220.169 114241.4695 134932.7225 166804.2855 40418.205 182153.103 94916.9725 148382.6285 128171.7685 126517.442 130275.969 112380.333 72164.574 87418.331 98213.5335 94043.7935 103111.571 78003.7935 60011.557 119763.972 108316.257 97374.9705 56491.796 55097.296 109886.9735 97299.664 71619.9525 149816.01 137788.8995 C5-DC 115416.0025 195859.1845 352334.9865 229186.5175 282056.522 188867.7083 134186.597 315861.1145 128026.5015 299505.1175 202129.225 297927.987 150428.066 208882.443 148542.4765 204612.5955 167508.458 221028.9635 288337.9385 184883.1285 236957.6945 207805.1925 205852.1138 160726.3755 153650.789 121524.225 182147.9185 133782.1524 175565.955 331467.937 187327.8815 Inosine 31846.096 20535.934 34151.697 22978.3245 64003.0245 35316.3725 96270.631 46293.1165 25849.974 50517.1345 24053.722 18539.3345 38543.698 24971.6435 13534.276 25445.633 20173.3945 16276.7935 21839.8125 17529.383 14734.312 19050.7195 25829.3215 15280.537 18188.799 20718.99 19231 269464.2775 22457.8705 22449.354 18186.213 Malonate 12300426.54 27452401.67 34152413.96 13350570.4 17103042.78 9810708.339 13530442.2 44259596.78 14212785.18 15526308.9 16697778.82 19036260.99 20261355.76 24190547.35 14477417.97 13932132.33 20098983.56 15674716.53 18697526.49 10051369.84 19931555.47 14965954.74 10433368.04 16780950.21 14558214.54 13269608.9 9656824.662 33819242.11 21524731.39 19499326.72 16944074.09 N-carbomyl-aspartate 2989816.342 3696839.844 2927648.607 2273998.259 2756822.805 4458940.731 5032711.154 3673769.326 5073417.483 6243205.722 2661929.292 4195032.42 3693868.761 2797012.159 2113693.632 2814069.369 3096964.049 3922104.439 3459801.62 3319778.226 3940791.112 3409387.305 3259200.171 7810057.407 7629143.908 5200147.96 3487512.091 8366450.151 4235886.972 3102334.018 2219573.482 Niacinamide 31918.547 44891.7065 52373.897 40734.335 82289.963 71954.012 63772.428 39968.151 28417.548 28393.9605 41012.7 47632.864 27459.4775 40844.479 27178.6175 40181.0625 42217.4455 35383.21 39022.8445 29981.855 42634.9835 24670.1665 36585.758 36968.15 45902.7935 59355.285 19832.2325 50477.489 78631.1075 70288.234 61648.0765 Oxaloacetate 140059.2485 157565.376 114781.443 147206.4 153735.685 125671.6585 134182.712 126250.275 159560.4315 112534.093 114807.8275 100506.3575 143250.289 117606.9995 86162.448 127293.2615 89768.993 104101.5855 148079.143 125655.1095 105540.954 87625.7475 131271.0235 133688.353 141150.6145 173322.808 112105.205 140847.2845 114648.8925 101500.646 134928.858 Phytonadione 399873.087 518344.902 399756.394 604970.3795 422881.931 616566.2515 291857.7855 460067.9085 427764.078 374912.256 416230.892 239352.031 472379.8755 356411.0135 352203.6375 509543.358 317155.729 466500.572 422838.4645 309475.4265 389266.483 349144.913 464174.4915 469092.9935 354044.986 438095.573 410831.154 832542.1925 422062.8515 221183.0995 511702.2795 Prephenate 234.8615 113.703 123.0525 75.7225 666.8455 85.082 189.0465 83.5645 51.5035 161.582 85.082 N/A 127.4365 N/A 65.9105 119.2675 122.242 65.2875 351.523 499.357 2471.9275 25.7985 152.9705 26.868 2116.8175 45.2655 1957.453 143.0435 N/A 109.076 2738.952 Quercetin 3952.84 2551.061 2404.590491 2476.6555 6520.651 4073.225 2042.0685 4712.4825 1239.491 701.029 4551.1795 1891.8095 3182.0265 4430.217775 3092.7875 2361.0515 2572.742 3249.717 4831.7745 3740.276 2474.192 3876.1125 4571.66 1223.3735 3488.127 2137.4975 4696.2395 1654.846 3145.1325 496.7085 2943.2165 R5'MP.1 1531.027212 1888.3925 1756.86815 2670.7505 2839.453 3187.1555 3092.4585 1437.205474 2248.1685 2096.561183 4409.826 2286.445616 2449.752 2350.310371 1870.484 1309.2815 1932.358426 2205.9085 3026.146 2231.48625 2106.852683 1126.0765 2107.379223 1775.799894 2140.511874 2136.18593 1950.1905 2777.2475 3104.523659 2322.761 2048.550163 R5'MP.2 107603.1415 110281.3955 119730.442 77357.6865 152179.074 172265.579 121121.965 166854.779 83662.544 76637.8735 66077.717 105860.7245 86961.263 87624.8035 45767.0505 97862.154 59344.833 79320.353 85633.025 62572.276 47287.563 99489.053 140191.8755 175913.4835 35100.897 110993.324 77251.1795 154691.864 120871.0505 174951.433 87502.082 Tropisetron 154195.4455 133219.6275 236248.9105 154480.724 183372.6245 272158.06 112702.401 309768.453 130527.483 114404.924 105923.658 124444.4975 241963.047 156003.3725 50852.681 93045.4915 99820.6005 133010.3235 138842.747 94201.6935 50919.58414 141089.4455 200991.707 162178.8095 50725.316 135873.462 139875.82 224585.8405 167673.1905 196366.2325 99215.629 UDP-N-acetyl-glucosamine 143980.048 129316.91 111522.414 112809.244 150689.85 337841.996 90161.402 98094.764 99362.81 90804.356 124444.786 168369.29 283514.788 138570.734 106235.096 105943.48 80762.568 105211.108 140883.948 129623.486 108806.432 116451.246 50023.112 143634.528 133797.02 57099.796 90069.754 36755.704 100610.95 31222.206 124836.408 Ureidopropionic acid 23557.9985 56848.14 26256.521 13931.559 41723.347 23581.259 66298.812 35632.331 39275.5835 61961.676 29617.218 25618.253 43027.446 25923.2115 18251.475 23389.6925 31810.8305 45369.543 39724.8655 81168.259 54004.2625 42028.2695 34837.947 45939.76 49022.192 32370.021 85535.5485 53367.6515 16576.3345 23488.6785 47977.3415 U5'dP 14226.879 17050.7995 28974.827 19651.5385 95911.8595 24525.437 30187.1055 20973.131 20773.6665 40835.051 22115.923 24036.84 17855.065 19001.1405 15323.664 17938.3795 20335.7465 21651.1575 25473.2535 27662.1725 17091.6725 16268.5405 33069.6805 27316.83 17236.2855 16372.108 18295.3 114128.664 58172.879 22304.846 20051.139 Phe-d8 66921.0525 66353.844 51403.191 53493.986 86773.098 78539.0255 76243.356 53166.1075 53616.9915 61304.12 59000.749 37732.0995 52414.148 57828.1655 15491.072 58603.8955 44372.3 43548.6545 48268.1565 37798.249 20956.491 66827.381 119351.8725 66964.1575 37832.45 111495.052 42042.89 51326.156 59447.88 108244.555 34049.982 Thymine-d4 394437.6005 362672.2395 350918.913 395175.1445 416583.462 364112.8755 349756.8505 336630.5785 383788.304 346580.191 338618.596 360030.1475 335055.662 342574.0555 456597.58 332335.297 359775.346 370293.5 365789.4625 354247.721 357164.3715 334366.7245 387534.692 340490.0175 350607.774 308164.155 380044.579 343254.2925 360251.881 366742.034 367525.703 Glucose 6-phosphate 937896.622 996374.633 880134.473 1037912.762 995482.521 897063.2905 933796.542 943481.662 937905.163 981666.5375 865314.1115 1005854.706 1022940.672 973386.1815 1333205.421 932784.902 1037327.026 1027168.239 1017262.079 1033173.581 1216174.886 999638.466 991482.6665 963167.2475 1187828.107 1046633.33 1174172.722 879172.9175 860318.026 850900.632 1158232.433 Succinate 10787714.75 9975487.135 18215497.28 12332575.36 17259507.63 17818395.34 2818480.111 19687086.53 7723035.742 10617162.4 12232001.58 17692299.31 15307319.2 11834392.74 6976056.735 10264734.47 10584612.69 9286355.949 10777881.85 7141226.032 5838790.858 13477424.84 11085923.56 6291955.13 4924819.258 3994835.17 12708741.69 8734826.122 5619359.894 17401215.34 13267906.51 Lactate 14087549.37 12077896.64 9475663.209 14221600.94 10105355.32 13146867.02 12262875.52 11495967.48 11545442.41 13643383.69 13937164.48 10901254.06 18454522.24 8591131.45 8046172.632 13357309.5 13553391.43 14137389.8 13807457.34 12941046.23 11136806.68 9494073.868 13070380.87 16352309.77 9117890.425 17014388.7 14953983.19 16094555.91 10903270.47 11627161.19 8497122.968 CSA 62641284.27 79356500.84 85958238.63 75013009.89 81818410.94 74465780.62 50175288.76 109983952.3 66800772.11 63726270.23 65904702.7 71327274.26 73641732.59 77779391.7 47114259.32 71475028.45 65527909.4 64925295.66 77078517.54 57583738.08 71419459.64 48017341.47 67235321.05 68402922.89 36093201.95 72823419.1 47503183.17 59989536.13 70648576.83 68109242.55 62310860.13 NADH 446.9225 1256.5995 866.262 3604.5225 3026.246 3072.4465 2892.555 979.103 497.028 762.7685 10747.551 895.656 1581.694 1050.3945 2987.6955 508.6965 629.779 924.429 8005.603 608.895 1174.707 495.4755 215.335 792.651 985.5135 314.6965 1711.343 335.066 1033.9325 656.136 718.464 Glucose 1095985.988 1110639.606 575874.065 771675.999 945742.5985 773764.415 704806.1055 666838.6065 593167.987 467903.97 867593.3945 750652.546 896120.3075 450469.5515 552553.5365 940399.586 516554.7335 561809.8995 611825.7965 347536.695 396027.4905 689122.2215 1431543.933 646463.866 348617.78 999433.961 758426.159 902377.081 568614.7025 1015777.307 503411.257 NAD 23090.86 21525.3215 23845.133 21428.186 22180.0385 24678.8955 9020.2635 21058.3695 18085.524 16072.212 17239.9865 21627.47 29873.6955 22458.6205 17538.4265 20697.1695 24425.7025 17583.581 22632.729 17513.527 13521.2365 17203.3105 18272.156 16886.105 14070.4095 20107.626 14604.077 13209.333 20262.9945 22548.713 15532.106 NADPH 3345892.81 3574975.258 2312285.157 2406032.421 3347448.777 3004503.703 3379105.71 2410879.421 2222021.383 1784763.427 2234410.682 2930639.614 3297660.424 1670221.607 1376166.525 2554369.225 2165848.395 1758871.078 2040282.071 1356415.002 1008690.195 2141920.71 4759370.395 2511387.929 1398222.99 3859875.9 2832296.339 2990535.532 2520589.078 4151452.724 1592845.863 NADP.1 166640.928 153806.4015 159153.2535 173841.448 236536.4835 356296.498 307139.519 199605.147 183056.2275 142887.624 154194.8005 141565.036 226027.36 134654.194 90100.73 128237.541 88663.7695 77701.6175 130546.802 79339.732 38405.1815 220099.498 234171.877 196730.6175 47896.696 280709.563 203865.0905 183721.6425 243024.368 416127.0225 145012.0935 NADP.2 134487.652 186244.417 154068.8735 196697.054 175422.422 257718.303 395094.028 268960.472 211536.667 163414.273 111658.4905 108685.086 147779.1825 167583.2945 62280.397 112142.9065 102342.5615 81146.4665 126406.6385 110426.3885 53368.282 131799.433 176480.779 205674.651 68946.9585 184936.342 120060.7595 231090.587 255435.4275 217300.721 93214.38 Citrate D4 47328.8085 69026.06 51443.082 75411.667 60907.257 102885.125 147384.8865 92015.1145 76628.7025 55504.178 43761.496 43131.5225 70578.3545 64206.069 28927.01 39062.337 36911.043 24763.0495 47035.4155 26900.002 14509.653 60994.656 66183.6455 71898.5715 18709.261 71752.5015 50661.6605 85137.2415 94343.0545 113159.159 40237.1455 Citrate 5545.67201 5621.114 2063.026973 5249.972 3207.042158 3636.957982 2922.13535 8364.843 4006.7915 6638.39 6110.928 4520.2775 5626.175 3629.6985 4240.7775 6230.342 4123.4125 3762.9395 3240.658 2434.640432 3831.867886 6243.699251 3001.123 4135.649 4326.171603 6174.86269 3994.2705 6760.2185 5129.724 4256.394 4736.103 3_HAA 3444713.453 1658807.876 16407926.78 3446157.866 3096564.398 2427412.573 7550164.567 3220266.294 2396447.54 2176476.283 5887656.846 1943563.575 2116474.277 1901221.234 2527831.49 1817836.118 1254410.255 2618177.084 5127516.749 2102226.324 1941816.307 2389658.956 2453490.664 2699403.447 2694053.949 2415866.03 2894359.294 1879588.903 3198265.401 2074075.603 2695896.244 Lactulose 43096.8005 98097.04 75197.7025 40971.83619 49183.62829 35738.756 71249.2635 109912.616 48041.003 73636.152 44577.01112 48138.438 69782.1975 71160.69 42095.01465 50959.5525 56055.6095 55436.217 64622.393 48945.1345 71958.7015 47682.487 46227.995 77490.6695 46748.0895 80330.6885 36680.7655 133848.8215 91894.827 49966.2265 41675.48017 Sucralose 577804.638 849433.426 551348.99 515865.848 502416.018 622761.4786 326441.4 1094923.607 940405.054 682213.838 625859.9191 479555.304 429870.4613 1123586.506 342049.392 309035.4727 444723.484 1740603.998 712532.378 1059730.056 579059.05 848786.026 767736.342 548785.006 620591.632 538608.332 382640.546 746172.9714 752107.024 680716.044 822408.8846 Rhamnose.1 5261.73 6922.5075 6579.952 3859.496 8969.2945 10600.6555 6016.935 6123.4855 8279.678 4212.686 6086.6495 5855.1665 5959.837 4834.772 4265.272 7910.373 5751.575 7587.882 57732.0575 3660.8845 8000.597 7602.355 6606.098 5128.724 6533.9975 8002.692 6991.53 4366.5065 5032.54 5147.093 8492.8955 Rhamnose.2 142189.248 64164.59953 80766.66313 196434.32 106824.5005 110703.6345 273648.651 71431.506 161698.101 63690.408 139681.496 109795.2345 89544.1 85651.034 50924.055 238625.0785 191111.9812 50485.257 170145.1028 128687.581 129352.4945 47980.606 74453.772 142746.3175 140517.844 74976.8885 114008.4935 115525.1175 100303.2355 164024.34 79011.30162 Urate 5222.5715 5287.112 5108.4225 7278.7245 5813.5905 5107.4045 7764.788 9258.2055 5448.1415 7596.726 5841.527 3280.8085 5854.0705 2454.5745 7553.7195 7833.333 7293.198 2350.4775 6185.376 2068.0725 5285.3535 6826.947 7049.8765 5111.242 6117.755 8485.322 21981.586 4933.756 3907.777 8554.353 9076.4525 3HBUSE 2612887.728 5839573.831 3987496.887 2917638.233 2223032.31 2797574.933 4529788.069 4021294.284 4439556.472 6293348.001 4473026.75 5069257.881 5496763.211 2956535.889 2156591.078 3137551.463 4910202.617 5532169.126 4326274.35 4335132.927 3959262.24 3206356.992 2346648.577 6713106.355 3083504.607 4123396.38 3841258.689 5369383.271 5354992.812 3740756.578 2954959.461 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RefMet Name/Standardized name PubChem identifiers KEGG 2H2MB 2-Hydroxy-2-methyl-butyric acid - - 2-HG 2-Hydroxyglutaric acid - C02630 2-IPM 2-Isopropylmalic acid - C02504 2-KH 2-Ketohexanoate - C00902 2-MAA Methylacetoacetic acid 7757 - 2-OB 3-Methyl pyruvic acid 58 - 3M2OB Ketoisovaleric acid - C00141 2-OD Oxoadipic acid 71 - 3H3MGcoA 3-Hydroxy-3-methylglutaryl-CoA 91506 - 3-HB 3-Hydroxybutyric acid - C01089 3-HK Hydroxykynurenine - C03227 3-PG 3-Phosphoglyceric acid - C00597 4-HPA 4-Hydroxyphenyl acetate 96009 - 5-HIAA 5-Hydroxyindoleacetic acid - C05635 ACP Acetylphosphate 186 - Aconitate trans-Aconitic acid 444212 - ADP.1 ADP - C00008 ADP.2 ADP - C00008 Allantoin Allantoin - C01551 AAD alpha-Aminoadipic acid - C00956 Ascorbic acid Vitamin C - C00072 ATP.1 ATP - C00002 ATP.2 ATP - C00002 CholSO4 Cholesterol sulfate - C18043 cAMP 3',5' cyclic AMP - C00575 Cholic acid Cholic acid 221493 - Citraconic acid Citraconic acid 643798 - DCA Deoxycholic acid - C04483 DRP Deoxyribose 5-phosphate 45934311 - Fruc-1,6-bP Fructose 1,6-bisphosphate - C00354 Fruc-6-P Fructose 6-phosphate - C00085 GSSG Oxidized glutathione - C00127 GSSH Glutathione - C00051 Glyceraldehyde Glyceraldehyde - C02154 GAA Guanidoacetic acid - C00581 HCA Homocysteic acid - C16511 Homogentisate Homogentisate 780 - HICA 2-Hydroxyisocaproic acid - - Isocitrate Isocitric acid - C00311 Kynurenic acid Kynurenic acid - C01717 Kynurenine Kynurenine - C00328 Malate D-Malic acid - C00149 Fumarate Fumaric acid - C00122 Malonyl-coA Malonyl-CoA - C00083 MEV Mevalonic acid - C02104 N-Acetyl-L-Ala N-Acetylalanine - - Nicotinate Nicotinic acid - C00253 p-AB p-Aminobenzoic acid - C00568 Phenyllactic Phenyllactic acid - C01479 Phenylpyruvate Phosphoenolpyruvic acid - C00074 PEP Prephenic acid - C00254 Pyroglutamic acid Pyroglutamic acid - C01879 Pyrophosphate Pyrophosphate - C00013 Pyruvate Pyruvate 1060 - Saccharopine Saccharopine - C00449 S-adenosyl-L-homocysteine S-Adenosylhomocysteine - C00021 Taurine Taurine 1123 - TDCA Taurodeoxycholic acid - C05463 TPP Thiamine diphosphate - C00068 Thymidine Thymidine - C00214 Uracil Uracil - C00106 Uridine Uridine 6029 - Xanthosine Xanthosine - C01762 XAN Xanthurenic acid - C02470 Acetyl-coA Acetyl-CoA - C00024 AMP.1 AMP - C00020 AMP.2 AMP - C00020 AA 2-Aminobenzoic acid - C00108 Arginosuccinate Argininosuccinic acid - C03406 Biotin Biotin - C00120 E4P.1 Erythrose 4-phosphate - C00279 E4P.2 Erythrose 4-phosphate - C00279 G3P Glyceraldehyde 3-phosphate - C00661 C5-DC CAR DC5:0 - - Inosine Inosine - C00294 Malonate Malonic acid - C00383 N-carbomyl-aspartate Carbamoylaspartate - C00438 Niacinamide Niacinamide - C00153 Oxaloacetate Oxaloacetic acid - C00036 Phytonadione Phylloquinone 5284607 - Prephenate Prephenic acid 1028 - Quercetin Quercetin 5280343 - R5'MP.1 FMN - C00061 R5'MP.2 FMN - C00061 Tropisetron Tropisetron 57174031 - UDP-N-acetyl-glucosamine UDP-N-acetylglucosamine - - Ureidopropionic acid Ureidopropionic acid - C02642 U5'dP UDP - C00015 Phe-d8 - - - Thymine-d4 - - - Glucose 6-phosphate Glucose 6-phosphate - C00092 Succinate Succinic acid - C00042 Lactate Lactic acid - C00186 CSA - - - NADH NADH - C00004 Glucose Glucose - C00031 NAD NAD+ - C00857 NADPH NADPH - C00005 NADP.1 NADP+ - C00006 NADP.2 NADP+ - C00006 Citrate D4 - - - Citrate Citric acid - C00158 3_HAA 3-Hydroxyanthranilic acid 86 - Lactulose Lactulose - C07064 Sucralose Sucralose 71485 - Rhamnose.1 Rhamnose 25310 - Rhamnose.2 Rhamnose 25310 - Urate Uric acid 1175 - 3HBUSE 3-Hydroxybutyric acid - C01089 METABOLITES_END #END