#METABOLOMICS WORKBENCH xliu68_20240207_112001 DATATRACK_ID:4633 STUDY_ID:ST003076 ANALYSIS_ID:AN005034 PROJECT_ID:PR001916 VERSION 1 CREATED_ON February 16, 2024, 9:19 am #PROJECT PR:PROJECT_TITLE Data-dependent and -independent acquisition lipidomics analysis reveals the PR:PROJECT_TITLE tissue-dependent effect of metformin on lipid metabolism PR:PROJECT_SUMMARY Free fatty acids and polar metabolite analysis were conducted on six mouse PR:PROJECT_SUMMARY tissues and plasma using HILIC chromatography coupled to a Q Exactive Plus mass PR:PROJECT_SUMMARY spectrometer. This enabled a comprehensive assessment of fatty acid and PR:PROJECT_SUMMARY metabolic changes induced by metformin across various tissues. PR:INSTITUTE North Carolina State University PR:LAST_NAME Liu PR:FIRST_NAME Xiaojing PR:ADDRESS 128 Polk Hall, 120 W Broughton Dr. PR:EMAIL xliu68@ncsu.edu PR:PHONE 919.515.4387 #STUDY ST:STUDY_TITLE Data-dependent and -independent acquisition lipidomics analysis reveals the ST:STUDY_TITLE tissue-dependent effect of metformin on lipid metabolism ST:STUDY_SUMMARY Free fatty acids and polar metabolite analysis were conducted on six mouse ST:STUDY_SUMMARY tissues and plasma using HILIC chromatography coupled to a Q Exactive Plus mass ST:STUDY_SUMMARY spectrometer. This enabled a comprehensive assessment of fatty acid and ST:STUDY_SUMMARY metabolic changes induced by metformin across various tissues. ST:INSTITUTE North Carolina State University ST:LAST_NAME Liu ST:FIRST_NAME Xiaojing ST:ADDRESS 128 Polk Hall, 120 W Broughton Dr. ST:EMAIL xliu68@ncsu.edu ST:PHONE 919.515.4387 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6 SU:GENDER Male #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 - P1 Treatment:water Sample type=Plasma; RAW_FILE_NAME=P1.RAW SUBJECT_SAMPLE_FACTORS - P2 Treatment:water Sample type=Plasma; RAW_FILE_NAME=P2.RAW SUBJECT_SAMPLE_FACTORS - P3 Treatment:water Sample type=Plasma; RAW_FILE_NAME=P3.RAW SUBJECT_SAMPLE_FACTORS - P4 Treatment:water Sample type=Plasma; RAW_FILE_NAME=P4.RAW SUBJECT_SAMPLE_FACTORS - P10 Treatment:metformin Sample type=Plasma; RAW_FILE_NAME=P10.RAW SUBJECT_SAMPLE_FACTORS - P11 Treatment:metformin Sample type=Plasma; RAW_FILE_NAME=P11.RAW SUBJECT_SAMPLE_FACTORS - P12 Treatment:metformin Sample type=Plasma; RAW_FILE_NAME=P12.RAW SUBJECT_SAMPLE_FACTORS - P13 Treatment:metformin Sample type=Plasma; RAW_FILE_NAME=P13.RAW SUBJECT_SAMPLE_FACTORS - P14 Treatment:metformin Sample type=Plasma; RAW_FILE_NAME=P14.RAW SUBJECT_SAMPLE_FACTORS - Muscle_491 Treatment:water Sample type=Muscle; RAW_FILE_NAME=Muscle_491.RAW SUBJECT_SAMPLE_FACTORS - Muscle_492 Treatment:water Sample type=Muscle; RAW_FILE_NAME=Muscle_492.RAW SUBJECT_SAMPLE_FACTORS - Muscle_493 Treatment:water Sample type=Muscle; RAW_FILE_NAME=Muscle_493.RAW SUBJECT_SAMPLE_FACTORS - Muscle_494 Treatment:water Sample type=Muscle; RAW_FILE_NAME=Muscle_494.RAW SUBJECT_SAMPLE_FACTORS - Muscle_501 Treatment:metformin Sample type=Muscle; RAW_FILE_NAME=Muscle_501.RAW SUBJECT_SAMPLE_FACTORS - Muscle_502 Treatment:metformin Sample type=Muscle; RAW_FILE_NAME=Muscle_502.RAW SUBJECT_SAMPLE_FACTORS - Muscle_503 Treatment:metformin Sample type=Muscle; RAW_FILE_NAME=Muscle_503.RAW SUBJECT_SAMPLE_FACTORS - Muscle_504 Treatment:metformin Sample type=Muscle; RAW_FILE_NAME=Muscle_504.RAW SUBJECT_SAMPLE_FACTORS - Muscle_505 Treatment:metformin Sample type=Muscle; RAW_FILE_NAME=Muscle_505.RAW SUBJECT_SAMPLE_FACTORS - Liver_491 Treatment:water Sample type=Liver; RAW_FILE_NAME=Liver_491.RAW SUBJECT_SAMPLE_FACTORS - Liver_492 Treatment:water Sample type=Liver; RAW_FILE_NAME=Liver_492.RAW SUBJECT_SAMPLE_FACTORS - Liver_493 Treatment:water Sample type=Liver; RAW_FILE_NAME=Liver_493.RAW SUBJECT_SAMPLE_FACTORS - Liver_494 Treatment:water Sample type=Liver; RAW_FILE_NAME=Liver_494.RAW SUBJECT_SAMPLE_FACTORS - Liver_501 Treatment:metformin Sample type=Liver; RAW_FILE_NAME=Liver_501.RAW SUBJECT_SAMPLE_FACTORS - Liver_502 Treatment:metformin Sample type=Liver; RAW_FILE_NAME=Liver_502.RAW SUBJECT_SAMPLE_FACTORS - Liver_503 Treatment:metformin Sample type=Liver; RAW_FILE_NAME=Liver_503.RAW SUBJECT_SAMPLE_FACTORS - Liver_504 Treatment:metformin Sample type=Liver; RAW_FILE_NAME=Liver_504.RAW SUBJECT_SAMPLE_FACTORS - Liver_505 Treatment:metformin Sample type=Liver; RAW_FILE_NAME=Liver_505.RAW SUBJECT_SAMPLE_FACTORS - Heart_491 Treatment:water Sample type=Heart; RAW_FILE_NAME=Heart_491.RAW SUBJECT_SAMPLE_FACTORS - Heart_492 Treatment:water Sample type=Heart; RAW_FILE_NAME=Heart_492.RAW SUBJECT_SAMPLE_FACTORS - Heart_493 Treatment:water Sample type=Heart; RAW_FILE_NAME=Heart_493.RAW SUBJECT_SAMPLE_FACTORS - Heart_494 Treatment:metformin Sample type=Heart; RAW_FILE_NAME=Heart_494.RAW SUBJECT_SAMPLE_FACTORS - Heart_501 Treatment:metformin Sample type=Heart; RAW_FILE_NAME=Heart_501.RAW SUBJECT_SAMPLE_FACTORS - Heart_502 Treatment:metformin Sample type=Heart; RAW_FILE_NAME=Heart_502.RAW SUBJECT_SAMPLE_FACTORS - Heart_503 Treatment:metformin Sample type=Heart; RAW_FILE_NAME=Heart_503.RAW SUBJECT_SAMPLE_FACTORS - Heart_504 Treatment:metformin Sample type=Heart; RAW_FILE_NAME=Heart_504.RAW SUBJECT_SAMPLE_FACTORS - Heart_505 Treatment:metformin Sample type=Heart; RAW_FILE_NAME=Heart_505.RAW SUBJECT_SAMPLE_FACTORS - Intestine_491 Treatment:water Sample type=Intestine; RAW_FILE_NAME=Intestine_491.RAW SUBJECT_SAMPLE_FACTORS - Intestine_492 Treatment:water Sample type=Intestine; RAW_FILE_NAME=Intestine_492.RAW SUBJECT_SAMPLE_FACTORS - Intestine_493 Treatment:water Sample type=Intestine; RAW_FILE_NAME=Intestine_493.RAW SUBJECT_SAMPLE_FACTORS - Intestine_494 Treatment:metformin Sample type=Intestine; RAW_FILE_NAME=Intestine_494.RAW SUBJECT_SAMPLE_FACTORS - Intestine_501 Treatment:metformin Sample type=Intestine; RAW_FILE_NAME=Intestine_501.RAW SUBJECT_SAMPLE_FACTORS - Intestine_502 Treatment:metformin Sample type=Intestine; RAW_FILE_NAME=Intestine_502.RAW SUBJECT_SAMPLE_FACTORS - Intestine_503 Treatment:metformin Sample type=Intestine; RAW_FILE_NAME=Intestine_503.RAW SUBJECT_SAMPLE_FACTORS - Intestine_504 Treatment:metformin Sample type=Intestine; RAW_FILE_NAME=Intestine_504.RAW SUBJECT_SAMPLE_FACTORS - Intestine_505 Treatment:metformin Sample type=Intestine; RAW_FILE_NAME=Intestine_505.RAW SUBJECT_SAMPLE_FACTORS - Kidney_491 Treatment:water Sample type=Kidney; RAW_FILE_NAME=Kidney_491.RAW SUBJECT_SAMPLE_FACTORS - Kidney_492 Treatment:water Sample type=Kidney; RAW_FILE_NAME=Kidney_492.RAW SUBJECT_SAMPLE_FACTORS - Kidney_493 Treatment:water Sample type=Kidney; RAW_FILE_NAME=Kidney_493.RAW SUBJECT_SAMPLE_FACTORS - Kidney_494 Treatment:water Sample type=Kidney; RAW_FILE_NAME=Kidney_494.RAW SUBJECT_SAMPLE_FACTORS - Kidney_501 Treatment:metformin Sample type=Kidney; RAW_FILE_NAME=Kidney_501.RAW SUBJECT_SAMPLE_FACTORS - Kidney_502 Treatment:metformin Sample type=Kidney; RAW_FILE_NAME=Kidney_502.RAW SUBJECT_SAMPLE_FACTORS - Kidney_503 Treatment:metformin Sample type=Kidney; RAW_FILE_NAME=Kidney_503.RAW SUBJECT_SAMPLE_FACTORS - Kidney_504 Treatment:metformin Sample type=Kidney; RAW_FILE_NAME=Kidney_504.RAW SUBJECT_SAMPLE_FACTORS - Kidney_505 Treatment:metformin Sample type=Kidney; RAW_FILE_NAME=Kidney_505.RAW SUBJECT_SAMPLE_FACTORS - Adipose_491 Treatment:water Sample type=Adipose; RAW_FILE_NAME=Adipose_491.RAW SUBJECT_SAMPLE_FACTORS - Adipose_492 Treatment:water Sample type=Adipose; RAW_FILE_NAME=Adipose_492.RAW SUBJECT_SAMPLE_FACTORS - Adipose_493 Treatment:water Sample type=Adipose; RAW_FILE_NAME=Adipose_493.RAW SUBJECT_SAMPLE_FACTORS - Adipose_494 Treatment:water Sample type=Adipose; RAW_FILE_NAME=Adipose_494.RAW SUBJECT_SAMPLE_FACTORS - Adipose_501 Treatment:metformin Sample type=Adipose; RAW_FILE_NAME=Adipose_501.RAW SUBJECT_SAMPLE_FACTORS - Adipose_502 Treatment:metformin Sample type=Adipose; RAW_FILE_NAME=Adipose_502.RAW SUBJECT_SAMPLE_FACTORS - Adipose_503 Treatment:metformin Sample type=Adipose; RAW_FILE_NAME=Adipose_503.RAW SUBJECT_SAMPLE_FACTORS - Adipose_504 Treatment:metformin Sample type=Adipose; RAW_FILE_NAME=Adipose_504.RAW SUBJECT_SAMPLE_FACTORS - Adipose_505 Treatment:metformin Sample type=Adipose; RAW_FILE_NAME=Adipose_505.RAW #COLLECTION CO:COLLECTION_SUMMARY C57BL/6 mice were housed North Carolina State University Biological Resources CO:COLLECTION_SUMMARY Facility with ad libitum access to food (Laboratory Rodent Diet 5001) and water CO:COLLECTION_SUMMARY on a 12-hour light/dark cycle. At the age of 8 weeks, mice were administrated CO:COLLECTION_SUMMARY metformin in their drinking water (1mg/ml) for 12 days. Before tissue and blood CO:COLLECTION_SUMMARY collection, mice were fasted for 5 hours (6am-11am). Mice were then anesthetized CO:COLLECTION_SUMMARY with isoflurane and sacrificed via cervical dislocation. Blood was collected CO:COLLECTION_SUMMARY into tubes containing EDTA anticoagulant via cardiac puncture. Plasma was CO:COLLECTION_SUMMARY obtained by centrifugation of whole blood at 1,500 g for 10 min at 4 °C and CO:COLLECTION_SUMMARY stored at -80 °C freezer. Tissues were immediately snap-frozen in liquid CO:COLLECTION_SUMMARY nitrogen, except that small intestines were rinsed with PBS and then the jejunum CO:COLLECTION_SUMMARY portion was stored in -80 °C freezer until further analysis. CO:SAMPLE_TYPE plasma, adipose, liver, muscle, heart, kidney, intestine, adipose #TREATMENT TR:TREATMENT_SUMMARY C57BL/6 mice were housed North Carolina State University Biological Resources TR:TREATMENT_SUMMARY Facility with ad libitum access to food (Laboratory Rodent Diet 5001) and water TR:TREATMENT_SUMMARY on a 12-hour light/dark cycle. At the age of 8 weeks, mice were administrated TR:TREATMENT_SUMMARY metformin in their drinking water (1mg/ml) for 12 days. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All tissue sample was first homogenized in liquid nitrogen and then 10-20 mg SP:SAMPLEPREP_SUMMARY tissues were weighed into a new 1.7 ml Eppendorf tube. Ice cold extraction SP:SAMPLEPREP_SUMMARY solvent (400 l 80% methanol/water) and 10 l metformin-d6 (50 ng/l in SP:SAMPLEPREP_SUMMARY water) was added to each sample. Geno/Grinder homogenizer was used (1500 rpm, 1 SP:SAMPLEPREP_SUMMARY to 2 min) to further break down the tissue chunk and form an even suspension. SP:SAMPLEPREP_SUMMARY 200 ul supernatant containing polar metabolites was removed after centrifugation SP:SAMPLEPREP_SUMMARY at 20,000 g at 4 °C for 10 min and transferred to LC vial for polar metabolite SP:SAMPLEPREP_SUMMARY analysis using LC-HRMS. To extract metabolites and lipids from mouse plasma, 10 SP:SAMPLEPREP_SUMMARY l plasma was mixed with 10 l water containing internal standards (50 SP:SAMPLEPREP_SUMMARY ng/l metformin-d6, 5 mM [U-13C]-glucose and [U-13C]-lactate, and 80 l ice SP:SAMPLEPREP_SUMMARY cold methanol was added. After vortex for 1 min, the mixture was centrifuged SP:SAMPLEPREP_SUMMARY with a speed of 20,000 g at 4 °C for 10 min, and 20 l was transferred SP:SAMPLEPREP_SUMMARY directly to LC vial without solvent evaporation, followed by LC-HRMS analysis SP:SAMPLEPREP_SUMMARY (injection volume, 3 l) of polar metabolites such as glucose and metformin. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY A hydrophilic interaction chromatography method (HILIC) with an Xbridge amide CH:CHROMATOGRAPHY_SUMMARY column (100 x 2.1 mm i.d., 3.5 m; Waters) was used for compound separation at CH:CHROMATOGRAPHY_SUMMARY 25 °C. Mobile phase A: water with 5 mM ammonium acetate (pH 6.8), and mobile CH:CHROMATOGRAPHY_SUMMARY phase B: 100% acetonitrile. Linear gradient is: 0 min, 85% B; 1.5 min, 85% B; CH:CHROMATOGRAPHY_SUMMARY 5.5 min, 35% B; 6.9 min, 35% B; 10.5 min, 35% B; 10.6 min, 10% B; 12.5 min, 10% CH:CHROMATOGRAPHY_SUMMARY B; 13.5 min, 85% B; 17.9 min, 85% B; 18 min, 85% B; 20 min, 85% B. For Ultimate CH:CHROMATOGRAPHY_SUMMARY 3000 UHPLC, the flow rate is: 0-5.5 min, 0.15 ml/min; 6.9-10.5 min, 0.17 ml/min; CH:CHROMATOGRAPHY_SUMMARY 10.6-17.9 min, 0.3 ml/min; 18-20 min, 0.15 ml/min. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters Xbridge Amide (100 × 2.1 mm, 3.5 um) CH:SOLVENT_A 100% water; 5 mM ammonium acetate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT Linear gradient is: 0 min, 85% B; 1.5 min, 85% B; 5.5 min, 35% B; 6.9 min, 35% CH:FLOW_GRADIENT B; 10.5 min, 35% B; 10.6 min, 10% B; 12.5 min, 10% B; 13.5 min, 85% B; 17.9 min, CH:FLOW_GRADIENT 85% B; 18 min, 85% B; 20 min, 85% B. CH:FLOW_RATE 0.15 ml/min CH:COLUMN_TEMPERATURE 25 °C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS When Q Exactive Plus mass spectrometer was used, the relevant parameters are as MS:MS_COMMENTS listed: heater temperature, 120 °C; sheath gas, 30; auxiliary gas, 10; sweep MS:MS_COMMENTS gas, 3; spray voltage, 3.6 kV for positive mode and 2.5 kV for negative mode; MS:MS_COMMENTS capillary temperature, 320°C; S-lens, 55. The resolution was set at 70,000 (at MS:MS_COMMENTS m/z 200). Maximum injection time (max IT) was set at 200 ms and automatic gain MS:MS_COMMENTS control (AGC) was set at 3 × 106. FA species were detected using amide column MS:MS_COMMENTS and the identification was based on MS1 and the retention time determined by MS:MS_COMMENTS standard compounds when available. Integrated peak area of analytes was used to MS:MS_COMMENTS calculate the fold change of analytes in different samples. Metabolite and free MS:MS_COMMENTS fatty acid analysis was performed using Sieve (Thermo Fisher Scientific) based MS:MS_COMMENTS on theoretical m/z and retention time determined based on standard compounds. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS arbitrary unit MS_METABOLITE_DATA_START Samples Intestine_491 Intestine_492 Intestine_493 Intestine_494 Intestine_501 Intestine_502 Intestine_503 Intestine_504 Intestine_505 Factors Treatment:water Treatment:water Treatment:water Treatment:metformin Treatment:metformin Treatment:metformin Treatment:metformin Treatment:metformin Treatment:metformin Methylguanidine 71632.38 33020.16 70827.105 79582.434 47106.81 49030.452 179923.32 700584.624 128949.744 Tma-Oxide 7121448.042 6931577.784 6126325.407 6222848.799 9404825.016 11166214.64 6828486.33 12890881.92 7842951.024 Aminoisobutanoate/2-Aminoisobutyrate 3615642.399 1886485.44 3404986.95 3290655.453 2647424.877 2259887.655 2241336.489 3660166.98 2783614.863 Gamma-Aminobutyrate 18390138.08 5997859.842 35101086.75 27111657.11 5553944.568 3719890.959 4418748.741 24126710.23 23025502.22 Dimethylglycine 4511162.4 2193434.037 3843917.595 4809017.379 3111477.69 2602445.514 3450296.787 5287916.676 3522369.588 Choline 5684987979 4156798963 4248713463 4736459607 4140345842 3886898578 5483756151 6279363217 5542187042 Hypotaurine 33261217.23 9609059.373 27216167.16 40549758.92 23388874.86 13795554.45 17879571.46 17733852.61 19917141.5 Cytosine 7249444.479 17473624.45 7961747.661 6899944.479 8079755.193 6891148.959 5672345.694 12407246.22 8284724.619 Histamine 3304806.219 8147856.693 8364381.123 5928215.253 4875687.528 4082473.155 2966977.419 3776391.117 3560609.547 Creatinine 7356888.234 6269986.647 5822903.529 7822998.609 7348740.639 8834108.97 8751458.301 7673901.708 7369645.476 Proline 394812431.7 845126828.1 496853995.7 411431084 537203604.6 383218800.5 339469064 644559325.4 535759719.9 Guanidinoacetate 7598993.676 2501903.091 6191105.346 4180236.45 3501969.642 2125563.858 3284727.111 6315432.033 3486612.855 Betaine 1542755103 1257522312 1294526762 1772752834 2056639905 1863793669 2094058697 2053009485 2070350453 Nicotinamide 375736206.4 140010961.3 252228721.8 328778718.2 461795923.1 313399976.3 356440023 559266407.1 715626896 4-Imidazoleacetate 1033487.229 391477.398 922899.924 753364.104 386830.002 617360.403 478746.663 1568919.921 1140380.238 Quinoline 32906.697 111484.635 144835.656 111346.188 68558.865 42206.856 103413.201 59306.652 57243.723 Pipecolate 13718976.98 6183254.85 9338064.615 6489561.822 11332377.17 9322978.125 9278035.671 14514125.69 13006067.81 Trans-4-Hydroxy-L-Proline 4592371.254 1855478.313 2729501.022 2333196.585 2100109.227 4080302.508 3938520.312 4041007.782 3775864.887 Creatine 2867798132 2491864634 2329531833 3044963009 3100560981 3372573650 3521657759 2940507044 2996896976 Isoleucine/Leucine 877265379.3 2676667878 1328054146 1101167397 1451495987 860052785.6 701728187.6 2005981190 1408833241 Asparagine 78190766.65 241893344.8 121708582.2 100077370 116813947.1 84381783.26 66683393.41 143185304.7 120111107.3 L-Ornithine 17797314.3 32406786.87 17161176.48 16032432.84 14715957.14 9711433.281 11178757.04 28706535.35 15147302.03 Adenine 15463985.23 17771350.81 23160402.83 34087408.02 23497915.37 20829875.34 27290914.01 23640885.72 25341567.91 Hypoxanthine 262947078.5 206685651.3 241109601.7 255315575.5 328911905.1 265545819.5 297838040.1 341757800.9 396928597.4 1-Methylnicotinamide 22228582.22 22743808.17 16954480.92 19969483.73 38984449 35702356.06 28717335.2 51327702.49 32792476.89 Trigonelline 40736920.23 19445091.23 55223434.95 25503885.8 25410545 25222210.84 54340400.55 137884261.7 48058402.56 Methylimidazoleacetic Acid 40664995.01 7871834.019 32580472.93 27704167.51 5159086.59 5633273.538 6740458.602 48459513.37 22216436.86 4-Guanidinobutanoate 3296740.116 4301436.408 6419240.709 3723845.136 3735564.033 3935772.969 4381473.666 7938602.58 3258440.403 Deoxycarnitine 84745714.38 90262040.23 84603110.24 148384640.9 109651366.8 137341634.9 91177771.31 169802710.1 165745688.6 Acetylcholine 165178433.1 250451235 204500653.4 236098657.2 224204565.1 275616921.3 322021812.4 347579911.4 164945653 Glutamine 210365126.4 341494294 219914992.1 216831931.5 223987938.1 187163498.7 119064092.7 323098011.1 245549049.9 Lysine 73891506.15 373646752.8 118343210.4 105021542.6 133051045 71474636.93 58211314.31 218072182.3 146052907.6 Glutamate 410709404.1 581232192.8 427235686.7 405478276 431760547.7 422674729.5 448035611.2 705713282 583659031.2 Methionine 94082781.46 284894688.5 143911251.2 115404860.5 145857374.5 91797096.11 73325118.03 211022278.9 156602694.2 Guanine 4815591.387 16824359.24 5835945.096 6941941.5 4190552.691 3529062.117 6362635.389 10307190.46 2685450.546 Histidine 104816925.3 293882734.9 146331570.1 131166159.9 166528939.1 100076937.8 88613003.16 168886679.5 135604911.7 L-Carnitine 860485010.6 686445682.9 749241135 1009637296 1289432021 870464395 976655842.4 1001782364 1288224107 5-Hydroxylysine 1000 1000 1000 1000 1000 1000 1000 153579.699 37796.031 Phenylalanine 516154225.1 1604374240 772921602.3 764486157.7 745668673.5 512303149.3 417196258.2 1138452693 744400811.6 3-Methyl-L-Histidine/1-Methyl-L-Histidine 21876979.32 12149522.41 16698844.73 12143031.38 19348155.41 18040878.82 17786578.58 19264494.52 19005913.98 Arginine 261235584.1 880660478.9 286194584 327085823.1 331483273.9 279536292.5 208983453.4 543224753 333763796.7 Citrulline 58511795.39 48200006.48 39627254.16 48909850.72 43035070.8 30511077.18 47714579.12 63480339.28 59250022.21 Serotonin 9318626.709 6776712.585 5518090.461 11349235.75 9547062.573 9439604.151 13757127.02 14015754.8 8286004.062 Tyrosine 80160810.36 302938671.3 136703384.7 123604271.6 103768853.7 88686896.97 70793369.75 169537991 120701386.9 Phosphorylcholine 2295963824 1691014206 1667217203 1864962351 2738612470 2858771888 2473710210 3270712562 3152865720 N,N-Dimethylarginine 14279101.61 13143130.85 9386562.87 12404521.95 16968048.18 11835480.8 14043251.3 19485963.93 17815969.97 O-Acetylcarnitine 1139516600 783959291.3 783788288.8 1154370388 1570559321 1826077215 1271625879 1383077035 1305055986 Tryptophan 167202746.5 725271345.6 277799721.5 302101599 316090256.6 191901979.9 159360223 343592963.8 236143317.2 3-Hydroxy-N6N6N6-Trimethyl-L-Lysine 1699657.884 2064219.96 816348.123 1484833.278 785366.382 4304534.682 2699295.255 3150600.303 2052921.747 Kynurenine 2734294.653 3103713.873 2593982.697 4231633.602 1741129.644 5768838.63 4172558.544 3300719.511 7276070.997 Phosphocreatine 13000047.71 4395154.062 5425883.634 16809767.51 8017487.466 22630299.01 14503552.18 8259431.652 4376861.988 N-Acetylgalactosamine 7003874.616 6491656.359 6919981.827 6974622.3 8249111.1 4030255.452 9239329.998 11250239.26 8287002.216 Cystathionine 1223564.154 785891.943 842280.033 556263.135 1158788.148 808677.753 748536.828 963413.04 762472.611 Carnosine 2643465.006 2714150.871 2571834.18 1875971.544 1894852.431 2876655.588 3329205.618 3962897.184 3959864.724 Butyryl Carnitine 130213855.4 59788887.2 92704094.41 106346399.1 92670573.48 71738719.42 150357016 189582183.1 100210083.7 Dihydrobiopterin 578753.181 646335.909 367820.892 388739.289 529286.121 629003.094 513007.245 691478.052 514677.219 Cystine 13199879.99 24186749.43 10877456 8368769.52 16249588.47 8064418.977 7007725.113 12417253.89 11853062.74 Anserine 3166609.728 2612580.843 2470568.673 3402154.968 3125041.674 5312529.228 3445388.409 4912094.115 6615098.409 Cytidine 13164629.65 12482401.08 14325235.79 7033886.778 13724019 10448962.35 10431555.08 11025997.68 6317075.562 Tiglyl Carnitine 630603.969 459978.6 517777.911 851576.868 707801.076 808477.14 760519.413 853193.697 953927.295 3-Hydroxybutyrylcarnitine 53236043.49 18291061.74 29548330.16 96447430.34 81620681.2 172141414.7 60015531.41 53386088.49 64885860.94 Deoxyadenosine 125783.886 56312.481 83682.009 120141.24 199753.5 179001.708 156913.335 130117.074 171202.89 Glycerophosphocholine 1134163258 794210294.9 853749626 948167101.7 1068651511 1412287827 1035971388 1584603371 1321544193 Succinylcarnitine 2417233.578 3557786.205 2177355.426 5489440.272 5001710.961 3750642.666 4764633.573 3702093.408 3371408.511 Thiamine 2622546.393 2780092.773 2405406.897 3643258.983 2188405.542 1539958.059 2194152.234 7523392.062 9397524.789 Adenosine 189309112 48630565.54 122266340.8 130477810.3 267078151.7 200768949.7 306674344.6 162610831.9 155953556.2 Glutarylcarnitine 7569509.907 5725126.728 4954944.216 11114509.52 5530237.296 5094530.394 10625921.75 5043932.958 3760729.002 Ophthalmate 695566.446 2782278.852 1063605.963 1407193.77 749873.166 821891.475 486505.671 1044206.886 917142 Methylthioadenosine 358490.589 185610.615 305725.173 375173.526 748837.509 558311.67 707453.721 649467.813 717606.612 Glutathione Reduced 527924685.8 397132845.7 381284147 482650390.2 484179290.7 503801651.6 530637229 616578253.8 521550520.5 Decenoyl Carnitine 322726.773 445389.723 292480.212 573867.909 510756.303 493109.727 541094.901 615818.139 410863.683 Nicotinamide Mononucleotide 3220784.004 1584181.884 1692626.679 2076034.902 1413761.34 905524.728 2106314.319 1717399.005 2015115.324 Lauroylcarnitine 1174115.541 1259384.052 995780.838 1712467.116 1531532.712 1039450.659 1614551.217 1886570.697 1525930.602 Adenosine-Monophosphate 278191879.1 134305242.4 188622676.9 228810428.3 332412396.5 229558262.4 285047496.6 303419509 306933488.9 Oleoyl-Glycerol 603521.967 5475027.708 1962264.585 1103944.596 531717.759 1433515.485 805612.86 1948250.934 1851433.629 Tetradecenoyl Carnitine 1016888.796 1493667.501 948749.424 1635587.214 1488178.614 1212030.834 1658176.677 2022800.064 1492722.804 Tetradecanoyl Carnitine(Myristoyl Carnitine) 4346063.523 3908739.927 4156332.186 4884996.927 2999708.22 4199325.003 5744610.393 7619256.093 7415350.047 Riboflavin 1814611.104 17382501.69 2558437.869 2137848.438 2684969.757 1314365.328 1264693.812 3831915.783 3705257.484 S-Adenosylhomocysteine 631265.322 572233.479 770187.606 633635.052 429526.239 421258.992 421561.116 1255708.959 834691.644 Desmosterol 278604.009 417050.958 302801.979 207474.627 185259.888 134978.685 172471.95 315643.314 266164.989 Pentadecanoylcarnitine 880480.161 733818.897 825281.265 791499.453 313359.567 527076.564 538250.01 1313937.141 1508503.614 Trans-Hexadec-2-Enoyl Carnitine 1640547.501 2076694.476 1528381.692 2406131.835 1895734.371 2020168.074 2728849.104 3397651.8 2432775.63 S-Adenosylmethionine 4737348.852 6749758.971 2974003.359 4428644.961 5452125.426 4501217.187 4914675.3 8610910.947 7026891.669 Palmitoylcarnitine 21948991.39 19686269.72 18877883.84 21305041.14 9639172.179 12516124.39 24409046.9 38396672.56 27471971.89 3-Hydroxyhexadecenoylcarnitine 320376.984 158201.715 153253.491 486386.763 482647.269 739613.427 361282.617 431654.295 534059.136 Heptadecanoyl Carnitine 943673.217 729926.064 748836.462 878762.901 287999.025 412907.469 832153.275 1211566.968 1024549.017 3-Hydroxyhexadecanoylcarnitine 1665583.473 778027.29 708778.674 1401711.207 1223196.579 3577785.537 1584343.395 1823805.357 2922319.929 Alpha-Linolenyl Carnitine/Gamma-Linolenyl Carnitine 176092.206 213639.192 181161.357 255762.759 257968.995 270919.104 382552.623 415591.752 301414.143 Linoleyl Carnitine/Linoelaidyl Carnitine 2911177.02 3774112.662 3664682.388 3695674.353 5710487.937 2216485.008 6311999.601 6590715.942 4196921.577 Thiamine Pyrophosphate 582681.237 623578.377 599251.854 694516.119 722762.091 1006511.394 616085.442 990064.077 798077.817 Elaidic Carnitine/Vaccenyl Carnitine 5056739.244 7188256.251 6087532.638 6417410.748 5174476.686 4116074.577 8651734.035 10347980.33 6934033.917 Adenosine 5'-Diphosphate 14104893.44 13637984.47 11361037.67 10618771.63 12641958.14 21120403.31 10816445.39 14431135.48 9935872.713 Stearoylcarnitine 9419239.923 7388476.692 7685714.253 8696871.519 3627632.352 3342317.85 12041805.07 14027385.17 11356716.99 Citicoline 14759770.76 9802136.298 11621680.52 16361956.17 13886483.97 13986748.5 15097363.92 23536313.78 17332680.92 Beta-Nicotinamide Adenine Dinucleotide 13937197.34 8934914.172 9713255.409 13552981.49 8579639.16 10629812.96 12405953.65 13577569.84 7667911.566 Sphingomyelin 524550.3 210713.934 581079.495 544160.61 756339.201 700369.188 636864.015 423303.111 741814.398 NADP 91022.637 138424.896 74252.646 80047.773 38158.731 76475.889 1000 63131.034 45801.288 Coenzyme A 1185788.151 121525.86 491114.259 655717.23 829727.832 755709.657 406493.061 1386944.16 1453809.198 FAD 244296.6 138623.52 164882.286 165061.128 223685.175 289264.008 229135.317 272448.495 267643.632 Methionine Sulfoxide 1326725.949 3595142.475 2027721.345 1387358.583 1630610.547 1914923.289 2060811.858 4835843.37 2286487.818 Cys-Gly 3481857.609 3189137.319 2583970.551 3529974.162 3439826.781 3766071.669 3663970.65 4736117.106 3803707.164 N6N6N6-Trimethyl-L-Lysine 19027463.93 30723110.69 16042413.02 16347965.31 16056059.74 19429217.1 20580455.69 34188030.74 22600900.85 Propionyl-Carnitine 39761919.74 58845563.58 47202233.02 57053086.4 30928515.28 26799318.44 33758616.17 69231729.32 69320298.33 Biotin 1199013.489 970499.472 1296140.994 564320.676 1232617.002 940602.444 923494.491 946319.739 555126.123 Acetyl-CoA 89330.04 118575.24 51028.065 32268.381 134276.529 237737.64 72847.833 54861.12 31809.921 N(Omega)-(L-Arginino)Succinate 2458237.671 8410264.41 4341361.791 2975182.827 2565977.052 3411975.69 932823.111 9865391.793 6681596.955 (R)-S-Lactoylglutathionate 86134.047 1029176.415 57311.163 1000 146686.557 1000 23903.634 1000 1000 GSSG 6908658.444 4443030.042 3937429.98 6545726.082 6060989.247 5278804.68 7772168.223 8850748.014 7322724.228 Pyridoxal 627981.174 607495.905 541448.013 553135.5 449278.221 348957.834 442031.241 810076.734 784451.742 5-Hydroxytryptophan 287333.268 1142470.215 508502.367 392655.618 373862.94 302040.465 202653.618 502504.581 392630.733 Glycine 57614256.23 69187590.36 53136793.85 49904760.51 47230171.86 55669364.21 55518768.07 63429716.72 65890566.82 L-Alanine 244046984.6 249242149.4 199460620 199925176.5 168164842.5 149903616.4 188560418.8 306648791.6 269864379.1 Serine 45971919.02 133477696.3 69543711.84 60363372.69 66736044.46 54669187.42 39084970.65 83198937.62 67881239.86 Threonine 60479113.93 180121691.7 97437201.36 75312798.46 103558619.4 67011382.32 54182079.55 129879450.8 108317266.1 Thymine 375864.078 1645898.916 1133588.562 1246204.152 2961222.426 1273029.093 901495.974 2788943.799 923234.367 Glucosamine 224712.12 708582.834 302486.241 191532.837 65058.201 1130136.501 190815.951 2090957.601 303091.218 N-Acetylglucosamine 7003874.616 6491656.359 6919981.827 6974622.3 8249111.1 4030255.452 9239329.998 11250239.26 8287002.216 Thymidine 30086.415 183749.895 145327.584 167940.612 382702.794 152740.584 108089.028 344187.519 132765.879 Inosine 114818158.6 88091373.77 107451314.5 111544804.3 145390107.2 113328500.3 133273781.6 149777903.9 173527457.9 Cytidine Monophosphate 6148167.324 4045656.129 4312411.749 4114145.811 6043352.277 5402805.6 4041258.6 6251956.335 7632151.995 Cyclic AMP 322144.926 609999.306 257035.221 405255.765 308724.396 477054.678 358238.751 553558.977 476357.7 Inosine-Monophosphate 4458930.075 3173212.416 3494179.095 3348556.848 5192909.667 2497325.472 5132143.476 3983455.977 3907124.493 Uridine 5'-Diphosphate 3236499.867 2026911.219 2203183.347 2272321.401 2775164.751 3090220.158 2774969.07 3240051.975 2273405.553 Guanosine Diphosphate 1424773.053 1152047.082 1255753.977 812220.489 1207945.572 1567618.302 833142.354 1518959.856 1041607.872 Pyruvate 79472866.51 95789373.26 18381806.67 52318930.58 40802569.11 199761048.5 28285565.27 72848278.8 33760210.92 Butanoate 23362601.6 16703159.89 19088452.29 18018771.01 18533531.7 15794618.43 18013276.94 20275592.84 18022297.25 Lactate 7514177086 5299214761 5171959977 7493583093 7720700943 9257403974 8582528487 13586259221 9588647692 Succinate Semialdehyde 5887347.438 9303346.491 4587839.427 5617045.602 3956286.339 16864851.61 5248390.299 16411086.26 4869334.104 Acetoacetate 19271929.5 17044823.18 14313125.12 17253334.82 17455855.75 20315429.69 15917554.15 17438738.84 16018833.15 3-Hydroxybutanoate 91596479.87 107986464.9 90873657.56 225537484.6 146403791.4 105889167.4 86492664.88 77890823.69 72665302.78 2-Hydroxybutyrate 9542741.247 7723437.006 9620216.379 23701752.94 13944505.36 10750902.27 9904538.646 11811229.61 9189481.386 Glycerate 19245568.81 12956994.8 12644078 9977989.584 13532806.83 11110148.64 17609430.43 24193599.41 22623769.41 Uracil 136525322 144111110 126581570.8 131744789.3 193325892.4 67592087.01 185849029.1 255956092.4 193813020.3 Dihydrouracil 10227330.92 29021896.77 14862487.97 12374221.57 15083910.5 10087499.65 8620626.954 17534595.19 14994473.69 Fumarate 110957733.2 110082556.7 89873099.56 84833849.44 63280565.06 98821994.48 56469231.29 207047901.6 177533387.6 Succinate 821446214.1 861414527.2 811793672.5 903810978.4 507607790.1 370172872.2 698294013.3 1336959603 961032820.1 Cysteine 3869358.855 8820312.471 4568786.217 3976033.269 7218087.825 3885081.744 3097946.838 5851966.275 5396734.467 Erythritol/Threitol 427430.364 420037.41 317670.102 352832.154 338399.418 424799.292 414208.89 1360379.046 638528.133 Taurine 3985949951 2620350333 2994789264 3513348057 3719631067 3444683591 3329156923 4715471402 4526545602 Oxoproline 30200281.63 47062515.21 21961059.14 31344054.44 33622803.54 29422165.91 27250329.49 45065868.68 41473776.47 Itaconate 131392529.4 99704503.87 96151775.71 116928625.3 163209491.7 147533509.9 155857561 146443752.5 162768473.7 Mesaconic Acid 2182412.298 1862665.413 2209124.217 2668518.561 2720029.614 2839900.839 4309160.178 6440632.563 2258523.462 2-Methylmaleate 5340878.031 4621845.117 4388342.208 5028413.202 7074654.558 5843550.837 6603240.447 6628740.582 7098410.1 3-Methyl-2-Oxovalerate/Ketoleucine 26314580.32 39956053.83 15553287.94 32924956.37 31157237.39 29385726.57 24427926.6 46017788.36 24607220.84 N-Acetylalanine 6032717.253 15322567.55 5089748.964 5502630.609 7621710.117 6881755.941 5325935.217 9518389.176 7302435.273 Glutarate 3251828.7 2410867.284 3219536.175 3256438.446 1156589.289 3137963.112 1517183.733 8681616.081 2754314.319 Ureidopropionate 110455.317 184410.177 133903.935 218618.736 62722.791 292427.409 119356.578 713894.757 297392.307 Aspartate 233799676.2 374946869.7 307198002 187916292.5 281994362.6 211168962.5 182744690.2 430839137.9 487978776.3 Malate 983349377.7 957454559.5 758069231.7 751023322.7 576382354.4 898703638.6 524505455.2 1727092243 1543034072 Phenylacetic Acid 15024380.25 14242091.37 15880312.75 14384874.43 15942484.52 15231503.57 14692801.29 14551435.93 14946755.05 Oxoglutarate 12413439.41 17653910.4 2977912.263 13295679.21 4930816.239 52801738 10905590.18 20455786.16 5249146.29 2-Hydroxyglutarate 9089150.478 7113876.987 9431095.473 13951769.88 12004254.8 12679128.2 21876189.18 15075451.06 7785152.127 Xanthine 174987663.7 215057771.6 225250997.4 192972070.1 197543646.5 81978011.34 198951861.4 321055032.8 289711626.7 Ribitol/Xylitol/Arabitol 12156990.48 9188538.816 8694068.46 12773983.67 9219892.662 9314756.091 15250502.51 16160491.84 13549057.63 Allantoin 60878104.46 87724529.95 53218007.5 70361822.43 71597999.14 109353234.8 61375971.07 184040154.7 98281416.52 Indoleacetaldehyde 5918569.182 19070159.33 18998829.58 12608522.19 10622226.02 5332304.826 5616023.757 6323470.692 5622085.008 3-Hydroxymethylglutarate 2833841.643 2076412.266 2751962.409 2785366.362 3218016.33 2576309.724 2776994.532 4545269.322 3559654.89 Phosphoenolpyruvate 303389.925 889260.828 464289.945 271067.775 748899.099 1084361.568 444368.148 711505.782 352134.582 Urate 114995151.5 114510770.1 103951914.7 125522991.9 110756200.7 45076723.01 136267470.5 192708745.6 151563154.9 Cysteate 4770813.057 6783500.661 6511273.116 4659818.787 6071869.08 4354540.014 4161082.542 5266121.469 5159066.361 Dihydroxyacetone Phosphate/Glyceraldehyde 3-Phosphate 11657128.11 13251937.3 9651045.306 11125131.42 12619189.3 21774221.4 10767197.46 23416776.26 15843515.96 Glycerol 3-Phosphate 252301106.3 303856912 216005566.4 282777356.7 305481221.3 535160402.4 381098626.9 510658468.7 232445786.6 Decanoate 2692817.661 3198914.052 3196896.771 3710273.178 2979850.53 3083771.022 3171241.701 4560658.884 3614401.902 Cis-Aconitate 7178575.971 5806795.716 4770159.924 6290543.745 7553053.683 10652092.47 7775368.413 12502460.94 7098233.916 N-Acetylasparagine 6153266.481 7556880.813 3981252.516 4302854.124 2057041.044 6465267.336 5828804.712 6451812.519 4797713.145 N-Acetylaspartate 5551498.083 4352919.207 5502618.639 5263932.27 7960180.239 7283216.265 7122036.378 7477750.743 5522771.574 Ascorbate 707452527.1 542354966.8 408812804.2 585583446.9 950476885.8 889330282.7 792729544.9 917102878.7 1003625886 Hippurate 640917 5183629.275 3979261.335 815110.65 1314108.372 1753682.952 957168.417 41509058.45 3605531.856 3-(4-Hydroxyphenyl)Pyruvate 133052.226 345171.999 92716.584 269479.14 174999.618 254462.586 245436.096 445419.075 159777.195 Myoinositol 151006867.1 83586529.82 127945450.1 115914933.6 142480285 142334699.6 136643007.3 182770761.7 162885177.3 Alpha-D-Glucose 8236910.862 28279445.73 10409172.1 7192330.872 6204920.607 45839680.95 14974323.29 91328030.03 17331988.97 Galactitol/Mannitol/Sorbitol 2461669.281 3868871.94 2665716.294 2103324.537 2729044.2 7408631.994 5579810.904 39701572.3 14924439.25 4-Pyridoxate 1787485.749 1653193.173 902864.676 1776617.94 564920.742 708615.708 309314.829 2578221.792 1459054.155 2-Phosphoglycerate/3-Phosphoglycerate 5549532.51 8020408.839 5847388.428 4096982.979 8244931.68 9890521.986 4418095.71 9789705.441 9325516.269 Azelate 8524346.97 11788682.85 6902342.613 10647615.57 6433757.343 8046315.204 6504849.021 9558646.917 10520814.79 10-Hydroxydecanoate 429082.848 364732.407 666381.156 1167687.888 771634.935 488505.762 597929.247 950484.66 647203.56 N-Acetylglutamate 7920529.203 9127232.61 5786172.375 7848511.893 6900459.396 12689982.72 12098789.16 12579990.52 7658399.919 5-Hydroxyindoleacetate 7747010.28 8589554.262 6430878.285 4414867.899 794838.117 1266552.795 357046.596 9850245.003 3803587.089 N-Acetylmethionine 2486754.834 9747726.558 2304256.404 2258454.399 2219353.749 2374972.812 1550225.376 3302919.243 2962320.33 Citrate/Isocitrate 216353706.4 95373844.12 105147668.3 134913087.2 183540098 210424882.1 118692288.2 222526914.4 222357325.9 Glucuronate 19435576.73 16985838.31 12539041.86 17831590.11 15486132.1 8583574.242 20799223.84 16731755.57 11706054.53 Methyl Galactoside/D-Pinitol 1095785.238 1905445.704 1037577.822 1161834.792 230846.919 2391095.691 2744868.114 5201113.227 2751472.683 Gluconate/Galactonate 88462135.69 70099677.22 66198427.45 86829738.65 69038010.43 73013183.88 101830422.4 129711770 63055852.14 Laurate 7389518.994 9638306.556 8195189.643 8162136.63 5507316.669 7128961.011 7805032.638 10593264.41 8827415.16 Indole-3-Pyruvate 284544.312 259732.605 214642.854 691311.906 390476.475 149372.997 662217.633 411265.089 200089.656 Galactarate/Saccharate 1211477.844 2061612.51 1585568.496 1318280.298 1212553.074 3916769.565 2934164.406 7130106.948 4213495.464 Indoxyl Sulfate 1420383.609 10653324.11 4585633.512 1733815.17 2308272.642 9547966.503 1921869.066 30617674.53 3910137.801 Omega-Hydroxydodecanoate 407960.382 146175.063 618664.188 928106.076 499104.834 410842.977 575331.138 828606.45 635781.069 Pantothenate 14006838.59 41413329.83 18132914.57 17255303.49 17448633.14 13399472.55 11638730.07 28709914.21 30295598.77 Porphobilinogen 51044.775 70450.998 25497.663 25478.604 1000 50992.506 29916.804 64606.923 59306.589 Deoxyuridine 727839.717 3152425.323 1248335.331 1229632.869 2715488.88 913927.692 635436.315 3374180.439 1326312.63 Myristate 59031495.05 116053481.8 76356016.37 74443441.76 27772922.81 81537733.88 56024127.89 96295035.1 80094532.32 D-Ribose 5-Phosphate 29806172.83 29308210.53 26457232.76 30928128.19 36924564.07 37554690.23 30210980.42 49553827.48 55581735.75 Uridine 86453149.31 76321392.51 79695951.5 70633735.13 105751921.4 50947210.07 88733299.53 129695820.9 88436611.69 N-Acetyltryptophan 1446256.056 1212074.106 1027606.473 1636939.17 746773.995 746409.225 963830.016 1554138.78 819018.498 Palmitoleate 28101898.28 122984800.2 55222067.82 67995091.19 27161278.44 71884882.82 44486705.39 69549077.61 77491102.83 Palmitate 364108194.1 787977813.5 635783287.5 602737945.2 371056559.8 564309955.3 429344040.9 740134952.8 650348514.6 Glucosamine 6-Sulfate 494115.6 317215.104 237978.255 281055.741 171275.4 316142.085 152298.423 996508.374 837862.737 Fructose 6-Phosphate/Glucose 6-Phosphate/Glucose 1-Phosphate 39259090.13 35869250.74 28051499.98 30213096.95 34281122.29 54741471.5 37367735.6 92731719.37 74307845.92 Heptadecanoate 6103350.294 19360842.01 13684127.72 13356776.53 6473705.472 8293569.855 6991929.732 13643465.06 11390551.31 6-Phosphogluconate 599236.128 1323080.049 554158.56 366534.084 622160.622 1940059.56 268874.289 867306.867 425275.68 Gamma-Linolenate 10276661.63 48124706.23 23682481.1 16767162.89 11449740.95 25512483.31 15719166.07 41811321.69 24293615.5 Linoleate 1007088096 2568878004 982500345.5 626806511.8 445464379.8 611610962.5 410484696.4 1070191605 878430425.6 Elaidate/Oleate/Petroselinate 308382305.2 1163240814 575796812.7 531346301.3 266909745.1 622404628.2 346135294.6 693037658.2 601121885.6 Guanosine 12732536.45 11896770 9720423.168 9800114.742 10739255.04 10848517.88 13269565.06 10201784.25 16037527.08 Xanthosine 1137790.737 5116477.044 3184739.367 2134994.508 1526916.849 642441.915 2029998.669 7113332.514 2719391.436 Stearate 106049932.2 113609562.8 194329412.5 161992044.3 140820135.4 109020853.5 147870849 184708093.5 156959964.2 D-Sedoheptulose 7-Phosphate 3308527.752 2540972.487 2619245.616 3388798.044 3528206.688 3551936.949 2972320.767 5080833.996 7146628.806 Eicosapentaenoate 39817985.28 122936872.3 36886086.04 32805338.07 26843385.44 22361346.82 28663399.06 44898551.25 39464370.69 N-Acetylneuraminate 8863754.883 8334366.093 5433996.264 6440096.478 6046656.855 6104329.944 8156921.196 8626231.506 7899149.088 Ribose 1,5-Bisphosphate 370865.763 396446.67 372983.463 211031.352 404819.199 482249.061 258213.519 392203.701 298200.129 Uridine Monophosphate 72253497.61 31061618.92 37223072.62 54924299.39 78060542.01 79547776.91 60826425.23 64644783.94 89655799.64 N-Glycolylneuraminic Acid 1537428.867 1257607.545 1245331.446 1534398.717 1828755.585 1733336.58 1575197.988 1956679.539 2008263.156 Docosahexaenoate 152198161.6 396058715.9 137963430.8 98324403.95 85355736.63 91191736.24 59730778.86 149676080.8 164093651.2 AICAR 273776.112 204207.009 245949.27 347843.229 823245.087 261538.161 483790.905 473957.007 449216.076 Fructose Bisphosphate 5598229.455 8173087.545 6034058.289 3627537.999 5089421.433 13293657.93 2936165.355 7544874.069 6079741.644 Guanosine Monophosphate 40096330.87 26360388.2 30361733.54 30757820.23 43804326.26 34850123.42 37866462.64 45703570.41 61859408.3 Chenodeoxycholate/Deoxycholate 10199104.64 13523715.76 8656282.842 8258923.347 395087.661 3737359.65 256534.239 21840490.52 24519450.05 Cdp-Ethanolamine 13266187.06 7060794.336 9086670.942 11014305.92 11997227.03 16603989.62 11306125.22 16018556.25 16011935.77 Glycochenodeoxycholate 1000 711980.055 44510.496 16081.758 23091.459 18503.628 17637.045 1000 21855 Cholesterol Sulfate 1623610.149 2584665.606 1105313.31 1968167.88 2404247.664 4451182.083 3236085.945 1276760.826 1617109.848 Uridine Triphosphate 216376.209 151990.782 65956.314 121525.635 123473.727 971209.014 136907.94 248174.16 48183.777 Taurochenodesoxycholic Acid 42566734.19 455109284 43005451.48 40536903.91 67799973.33 69634908.73 26432816.78 66551499.65 35646750.85 Raffinose 522714.102 1372508.781 654726.324 617902.548 457970.832 3324805.32 2311419.096 9531622.41 4652046.75 Adenosine Triphosphate 4359571.005 3035620.377 2438949.993 2866907.214 2252712.672 8422972.26 2863269.498 6499861.896 2287262.085 Guanosine Triphosphate 218742.249 60097.965 97188.432 154075.917 121617.363 592101.711 233563.287 390152.064 93645.33 Adenosine Diphosphate Ribose 16705755.13 6962709.675 10378316.5 10508966.76 19055238.65 12514275.3 13542136.59 26281547.24 28902384.67 Uridine Diphosphate Glucose 16470934.46 11799212.68 12136001.13 14242206.43 16891613.72 16412049.15 18218070.01 23918402.42 18303347.67 Uridine Diphosphate Glucuronic Acid 3441491.901 3835424.355 2711396.865 2469775.779 3032798.229 3180038.544 2327332.572 4845014.328 5375218.077 Uridine Diphosphate-N-Acetylglucosamine 36978472.49 19308955.17 23473918.69 26327956.28 30546580.43 39827809.26 33947356.15 49079376.99 36228580.86 3-Methyl-2-Oxobutanoate 7469237.925 8739266.943 5604314.523 8850862.557 8898570.678 9058630.284 7283432.808 9755332.482 7594851.636 L-Threonate 19979848.37 25200708.03 17203348.76 20600548.01 22058664.23 25678661.87 24155583.32 36829130.83 24591514.51 D-Erythrose 4-Phosphate 1044782.709 1580260.923 986028.951 934659.267 989323.788 1516904.058 754831.431 1672854.411 1082304.876 Arachidonic Acid 229864214.4 606631915 206790460.7 160524753 136416137.9 120802346.5 113616607.3 201901930.1 227207565.5 NADH 127865.16 25122.36 15992.337 63990.798 75924.96 325848.762 273711.984 1000 1000 Valine 128964953.3 406250573.7 208645070.1 157673634.2 217828894.6 132966516.2 109523923.5 261436651.7 197613770.9 O-Phosphoethanolamine 199315968.9 162117039.3 181605323.5 219470747.8 305687251.1 257405550.8 226564231.4 256796997.6 300097008.9 Deoxycytidine 116848.116 1398633.822 278142.678 189173.574 390458.853 258222.615 166494.066 472735.215 201807.159 Glucosamine 6-Phosphate 7165872.45 5678451.975 4489138.524 5731171.782 7927628.679 8602740.12 7372943.826 9711357.726 10245950.21 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Methylguanidine Tma-Oxide Aminoisobutanoate/2-Aminoisobutyrate Gamma-Aminobutyrate Dimethylglycine Choline Hypotaurine Cytosine Histamine Creatinine Proline Guanidinoacetate Betaine Nicotinamide 4-Imidazoleacetate Quinoline Pipecolate Trans-4-Hydroxy-L-Proline Creatine Isoleucine/Leucine Asparagine L-Ornithine Adenine Hypoxanthine 1-Methylnicotinamide Trigonelline Methylimidazoleacetic Acid 4-Guanidinobutanoate Deoxycarnitine Acetylcholine Glutamine Lysine Glutamate Methionine Guanine Histidine L-Carnitine 5-Hydroxylysine Phenylalanine 3-Methyl-L-Histidine/1-Methyl-L-Histidine Arginine Citrulline Serotonin Tyrosine Phosphorylcholine N,N-Dimethylarginine O-Acetylcarnitine Tryptophan 3-Hydroxy-N6N6N6-Trimethyl-L-Lysine Kynurenine Phosphocreatine N-Acetylgalactosamine Cystathionine Carnosine Butyryl Carnitine Dihydrobiopterin Cystine Anserine Cytidine Tiglyl Carnitine 3-Hydroxybutyrylcarnitine Deoxyadenosine Glycerophosphocholine Succinylcarnitine Thiamine Adenosine Glutarylcarnitine Ophthalmate Methylthioadenosine Glutathione Reduced Decenoyl Carnitine Nicotinamide Mononucleotide Lauroylcarnitine Adenosine-Monophosphate Oleoyl-Glycerol Tetradecenoyl Carnitine Tetradecanoyl Carnitine(Myristoyl Carnitine) Riboflavin S-Adenosylhomocysteine Desmosterol Pentadecanoylcarnitine Trans-Hexadec-2-Enoyl Carnitine S-Adenosylmethionine Palmitoylcarnitine 3-Hydroxyhexadecenoylcarnitine Heptadecanoyl Carnitine 3-Hydroxyhexadecanoylcarnitine Alpha-Linolenyl Carnitine/Gamma-Linolenyl Carnitine Linoleyl Carnitine/Linoelaidyl Carnitine Thiamine Pyrophosphate Elaidic Carnitine/Vaccenyl Carnitine Adenosine 5'-Diphosphate Stearoylcarnitine Citicoline Beta-Nicotinamide Adenine Dinucleotide Sphingomyelin NADP Coenzyme A FAD Methionine Sulfoxide Cys-Gly N6N6N6-Trimethyl-L-Lysine Propionyl-Carnitine Biotin Acetyl-CoA N(Omega)-(L-Arginino)Succinate (R)-S-Lactoylglutathionate GSSG Pyridoxal 5-Hydroxytryptophan Glycine L-Alanine Serine Threonine Thymine Glucosamine N-Acetylglucosamine Thymidine Inosine Cytidine Monophosphate Cyclic AMP Inosine-Monophosphate Uridine 5'-Diphosphate Guanosine Diphosphate Pyruvate Butanoate Lactate Succinate Semialdehyde Acetoacetate 3-Hydroxybutanoate 2-Hydroxybutyrate Glycerate Uracil Dihydrouracil Fumarate Succinate Cysteine Erythritol/Threitol Taurine Oxoproline Itaconate Mesaconic Acid 2-Methylmaleate 3-Methyl-2-Oxovalerate/Ketoleucine N-Acetylalanine Glutarate Ureidopropionate Aspartate Malate Phenylacetic Acid Oxoglutarate 2-Hydroxyglutarate Xanthine Ribitol/Xylitol/Arabitol Allantoin Indoleacetaldehyde 3-Hydroxymethylglutarate Phosphoenolpyruvate Urate Cysteate Dihydroxyacetone Phosphate/Glyceraldehyde 3-Phosphate Glycerol 3-Phosphate Decanoate Cis-Aconitate N-Acetylasparagine N-Acetylaspartate Ascorbate Hippurate 3-(4-Hydroxyphenyl)Pyruvate Myoinositol Alpha-D-Glucose Galactitol/Mannitol/Sorbitol 4-Pyridoxate 2-Phosphoglycerate/3-Phosphoglycerate Azelate 10-Hydroxydecanoate N-Acetylglutamate 5-Hydroxyindoleacetate N-Acetylmethionine Citrate/Isocitrate Glucuronate Methyl Galactoside/D-Pinitol Gluconate/Galactonate Laurate Indole-3-Pyruvate Galactarate/Saccharate Indoxyl Sulfate Omega-Hydroxydodecanoate Pantothenate Porphobilinogen Deoxyuridine Myristate D-Ribose 5-Phosphate Uridine N-Acetyltryptophan Palmitoleate Palmitate Glucosamine 6-Sulfate Fructose 6-Phosphate/Glucose 6-Phosphate/Glucose 1-Phosphate Heptadecanoate 6-Phosphogluconate Gamma-Linolenate Linoleate Elaidate/Oleate/Petroselinate Guanosine Xanthosine Stearate D-Sedoheptulose 7-Phosphate Eicosapentaenoate N-Acetylneuraminate Ribose 1,5-Bisphosphate Uridine Monophosphate N-Glycolylneuraminic Acid Docosahexaenoate AICAR Fructose Bisphosphate Guanosine Monophosphate Chenodeoxycholate/Deoxycholate Cdp-Ethanolamine Glycochenodeoxycholate Cholesterol Sulfate Uridine Triphosphate Taurochenodesoxycholic Acid Raffinose Adenosine Triphosphate Guanosine Triphosphate Adenosine Diphosphate Ribose Uridine Diphosphate Glucose Uridine Diphosphate Glucuronic Acid Uridine Diphosphate-N-Acetylglucosamine 3-Methyl-2-Oxobutanoate L-Threonate D-Erythrose 4-Phosphate Arachidonic Acid NADH Valine O-Phosphoethanolamine Deoxycytidine Glucosamine 6-Phosphate METABOLITES_END #END