#METABOLOMICS WORKBENCH jparchem_20230701_102055 DATATRACK_ID:4133 STUDY_ID:ST002797 ANALYSIS_ID:AN004550 PROJECT_ID:PR001745 VERSION 1 CREATED_ON July 27, 2023, 9:21 am #PROJECT PR:PROJECT_TITLE Amniotic fluid metabolites in TTTS PR:PROJECT_SUMMARY Monochorionic-diamniotic twin pregnancies comprise 70% of identical twin PR:PROJECT_SUMMARY pregnancies and are susceptible to unique complications arising from a single PR:PROJECT_SUMMARY placenta shared by two fetuses. Twin-twin transfusion syndrome (TTTS) is a PR:PROJECT_SUMMARY constellation of disturbances caused by unequal blood flow within the shared PR:PROJECT_SUMMARY placenta giving rise to a major hemodynamic imbalance between the twins. If PR:PROJECT_SUMMARY untreated, it leads to fetal cardiac failure and death. Here, we applied TTTS as PR:PROJECT_SUMMARY a model to uncover fetal metabolic adaptations to cardiovascular stress. We PR:PROJECT_SUMMARY compared untargeted mass spectrometry-based metabolomic analyses of amniotic PR:PROJECT_SUMMARY fluid samples from a cohort of severe TTTS cases showing sonographic evidence of PR:PROJECT_SUMMARY increased afterload and heart failure vs. uncomplicated singleton controls. PR:PROJECT_SUMMARY Amniotic fluid metabolites demonstrated footprints of changes in fatty acid, PR:PROJECT_SUMMARY glucose, and steroid hormone metabolism in TTTS. Among TTTS cases, unsupervised PR:PROJECT_SUMMARY principal component analysis revealed two distinct clusters of disease defined PR:PROJECT_SUMMARY by levels of glucose metabolites, amino acids, urea, and redox status. Our PR:PROJECT_SUMMARY results suggest that the human fetal heart can adapt to hemodynamic stress by PR:PROJECT_SUMMARY modulating its glucose metabolism. Furthermore, we have uncovered heterogeneity PR:PROJECT_SUMMARY among cases of severe TTTS suggesting potential differences in the ability of PR:PROJECT_SUMMARY individual fetuses to respond to cardiovascular stress. PR:INSTITUTE The University of Texas Health Science Center at Houston PR:LAST_NAME Parchem PR:FIRST_NAME Jacqueline PR:ADDRESS 6431 Fannin, MSB 3.286, Houston, TX, 77030, USA PR:EMAIL jacqueline.g.parchem@uth.tmc.edu PR:PHONE 415-250-6257 #STUDY ST:STUDY_TITLE Fetal metabolic adaptations to cardiovascular stress in twin-twin transfusion ST:STUDY_TITLE syndrome ST:STUDY_SUMMARY Monochorionic-diamniotic twin pregnancies comprise 70% of identical twin ST:STUDY_SUMMARY pregnancies and are susceptible to unique complications arising from a single ST:STUDY_SUMMARY placenta shared by two fetuses. Twin-twin transfusion syndrome (TTTS) is a ST:STUDY_SUMMARY constellation of disturbances caused by unequal blood flow within the shared ST:STUDY_SUMMARY placenta giving rise to a major hemodynamic imbalance between the twins. If ST:STUDY_SUMMARY untreated, it leads to fetal cardiac failure and death. Here, we applied TTTS as ST:STUDY_SUMMARY a model to uncover fetal metabolic adaptations to cardiovascular stress. We ST:STUDY_SUMMARY compared untargeted mass spectrometry-based metabolomic analyses of amniotic ST:STUDY_SUMMARY fluid samples from a cohort of severe TTTS cases showing sonographic evidence of ST:STUDY_SUMMARY increased afterload and heart failure vs. uncomplicated singleton controls. ST:STUDY_SUMMARY Amniotic fluid metabolites demonstrated footprints of changes in fatty acid, ST:STUDY_SUMMARY glucose, and steroid hormone metabolism in TTTS. Among TTTS cases, unsupervised ST:STUDY_SUMMARY principal component analysis revealed two distinct clusters of disease defined ST:STUDY_SUMMARY by levels of glucose metabolites, amino acids, urea, and redox status. Our ST:STUDY_SUMMARY results suggest that the human fetal heart can adapt to hemodynamic stress by ST:STUDY_SUMMARY modulating its glucose metabolism. Furthermore, we have uncovered heterogeneity ST:STUDY_SUMMARY among cases of severe TTTS suggesting potential differences in the ability of ST:STUDY_SUMMARY individual fetuses to respond to cardiovascular stress. ST:INSTITUTE University of Texas Health Science Center at Houston ST:LAST_NAME Parchem ST:FIRST_NAME Jacqueline ST:ADDRESS 6431 Fannin, MSB 3.286 ST:EMAIL jacqueline.g.parchem@uth.tmc.edu ST:PHONE 415-250-6257 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - C1_160 Group:Control RAW_FILE_NAME=C1_160.mzdata.xml SUBJECT_SAMPLE_FACTORS - C2_171 Group:Control RAW_FILE_NAME=C2_171.mzdata.xml SUBJECT_SAMPLE_FACTORS - C3_183 Group:Control RAW_FILE_NAME=C3_183.mzdata.xml SUBJECT_SAMPLE_FACTORS - C4_186 Group:Control RAW_FILE_NAME=C4_186.mzdata.xml SUBJECT_SAMPLE_FACTORS - C5_189 Group:Control RAW_FILE_NAME=C5_189.mzdata.xml SUBJECT_SAMPLE_FACTORS - C6_190 Group:Control RAW_FILE_NAME=C6_190.mzdata.xml SUBJECT_SAMPLE_FACTORS - C7_190 Group:Control RAW_FILE_NAME=C7_190.mzdata.xml SUBJECT_SAMPLE_FACTORS - C8_194 Group:Control RAW_FILE_NAME=C8_194.mzdata.xml SUBJECT_SAMPLE_FACTORS - C9_213 Group:Control RAW_FILE_NAME=C9_213.mzdata.xml SUBJECT_SAMPLE_FACTORS - C10_215 Group:Control RAW_FILE_NAME=C10_215.mzdata.xml SUBJECT_SAMPLE_FACTORS - T1_48D Group:TTTS RAW_FILE_NAME=T1_48D.mzdata.xml SUBJECT_SAMPLE_FACTORS - T2_52D Group:TTTS RAW_FILE_NAME=T2_52D.mzdata.xml SUBJECT_SAMPLE_FACTORS - T3_106DR Group:TTTS RAW_FILE_NAME=T3_106DR.mzdata.xml SUBJECT_SAMPLE_FACTORS - T4_109R Group:TTTS RAW_FILE_NAME=T4_109R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T5_114R Group:TTTS RAW_FILE_NAME=T5_114R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T6_118DR Group:TTTS RAW_FILE_NAME=T6_118DR.mzdata.xml SUBJECT_SAMPLE_FACTORS - T7_121DR Group:TTTS RAW_FILE_NAME=T7_121DR.mzdata.xml SUBJECT_SAMPLE_FACTORS - T8_161R Group:TTTS RAW_FILE_NAME=T8_161R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T9_164D Group:TTTS RAW_FILE_NAME=T9_164D.mzdata.xml SUBJECT_SAMPLE_FACTORS - T10_175R Group:TTTS RAW_FILE_NAME=T10_175R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T11_181R Group:TTTS RAW_FILE_NAME=T11_181R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T12_184R Group:TTTS RAW_FILE_NAME=T12_184R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T13_231R Group:TTTS RAW_FILE_NAME=T13_231R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T14_253R Group:TTTS RAW_FILE_NAME=T14_253R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T15_258D Group:TTTS RAW_FILE_NAME=T15_258D.mzdata.xml SUBJECT_SAMPLE_FACTORS - T16_262D Group:TTTS RAW_FILE_NAME=T16_262D.mzdata.xml SUBJECT_SAMPLE_FACTORS - T17_281D Group:TTTS RAW_FILE_NAME=T17_281D.mzdata.xml SUBJECT_SAMPLE_FACTORS - T18_287D Group:TTTS RAW_FILE_NAME=T18_287D.mzdata.xml SUBJECT_SAMPLE_FACTORS - T19_317R Group:TTTS RAW_FILE_NAME=T19_317R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T20_322R Group:TTTS RAW_FILE_NAME=T20_322R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T21_360R Group:TTTS RAW_FILE_NAME=T21_360R.mzdata.xml SUBJECT_SAMPLE_FACTORS - T22_421D Group:TTTS RAW_FILE_NAME=T22_421D.mzdata.xml #COLLECTION CO:COLLECTION_SUMMARY Amniotic fluid was previously collected and banked from pregnant individuals CO:COLLECTION_SUMMARY with monochorionic-diamniotic twins complicated by TTTS undergoing fetoscopic CO:COLLECTION_SUMMARY laser ablation of placental anastomoses at the UTHealth Houston Fetal Center at CO:COLLECTION_SUMMARY Children’s Memorial Hermann Hospital. Samples were collected from the CO:COLLECTION_SUMMARY recipient twin sac immediately upon entry with the operative cannula and prior CO:COLLECTION_SUMMARY to placental laser ablation or amnioinfusion for improving the visualization. CO:COLLECTION_SUMMARY The amniotic fluid was centrifuged, and the supernatant was stored at -80 C for CO:COLLECTION_SUMMARY future use. Frozen genetic amniocentesis samples, discarded from further CO:COLLECTION_SUMMARY analyses, served as controls. For TTTS cases, demographics, clinical CO:COLLECTION_SUMMARY characteristics, and outcomes were abstracted from the Fetal Center research CO:COLLECTION_SUMMARY database which is maintained by trained research staff. For controls, available CO:COLLECTION_SUMMARY clinical variables were limited to maternal age, gestational age, indication for CO:COLLECTION_SUMMARY amniocentesis, and genetic testing results. CO:SAMPLE_TYPE Amniotic fluid #TREATMENT TR:TREATMENT_SUMMARY not applicable #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Amniotic fluid metabolites were extracted by addition of 1 part amniotic fluid SP:SAMPLEPREP_SUMMARY to 15 parts 70% acetonitrile in ddH2O (vol:vol). The mixture was briefly SP:SAMPLEPREP_SUMMARY vortexed and then centrifuged for 5 min at 16,000 × g to pellet precipitated SP:SAMPLEPREP_SUMMARY proteins. The protein pellet was solubilized in 0.2M NaOH and quantified by DC SP:SAMPLEPREP_SUMMARY Protein Assay (Bio-Rad). The volume of metabolite extract was normalized by SP:SAMPLEPREP_SUMMARY amniotic protein content. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Normal phase CH:INSTRUMENT_NAME Agilent 6550 QTOF CH:COLUMN_NAME MicroSolv Diamond Hydride (150 x 2.1mm, 4um) CH:SOLVENT_A 50% isopropanol/50% water; 0.025% acetic acid CH:SOLVENT_B 90% acetonitrile/10% water; 5 mM ammonium acetate CH:FLOW_GRADIENT 0-1.0 min, 99% B; 1.0-15.0 min, to 20% B; 15.0 to 29.0, 0% B; 29.1 to 37min, 99% CH:FLOW_GRADIENT B CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS acquisition comments: For aqueous normal phase LC/MS-based metabolomics, MS:MS_COMMENTS amniotic fluid metabolites were extracted by addition of 1 part amniotic fluid MS:MS_COMMENTS to 15 parts 70% acetonitrile in ddH2O (vol:vol). The mixture was briefly MS:MS_COMMENTS vortexed and then centrifuged for 5 min at 16,000 × g to pellet precipitated MS:MS_COMMENTS proteins. The protein pellet was solubilized in 0.2M NaOH and quantified by DC MS:MS_COMMENTS Protein Assay (Bio-Rad). The volume of metabolite extract was normalized by MS:MS_COMMENTS amniotic protein content. An aliquot of the resulting extract (3 mL) was MS:MS_COMMENTS subjected to LC/MS untargeted metabolite profiling in positive and negative ion MS:MS_COMMENTS modes as described previously described,64 using a platform comprised of an MS:MS_COMMENTS Agilent Model 1290 Infinity II liquid chromatography system coupled to an MS:MS_COMMENTS Agilent 6550 iFunnel time-of-flight MS analyzer. Chromatography of metabolites MS:MS_COMMENTS utilized aqueous normal phase (ANP) chromatography on a Diamond Hydride column MS:MS_COMMENTS (Microsolv). Mobile phases consisted of: (A) 50% isopropanol, containing 0.025% MS:MS_COMMENTS acetic acid, and (B) 90% acetonitrile containing 5 mM ammonium acetate. To MS:MS_COMMENTS eliminate the interference of metal ions on chromatographic peak integrity and MS:MS_COMMENTS electrospray ionization, EDTA was added to the mobile phase at a final MS:MS_COMMENTS concentration of 6 µM. The following gradient was applied: 0-1.0 min, 99% B; MS:MS_COMMENTS 1.0-15.0 min, to 20% B; 15.0 to 29.0, 0% B; 29.1 to 37min, 99% B. Mass MS:MS_COMMENTS spectrometer parameters used for both positive and negative ion mode data MS:MS_COMMENTS acquisition were as follows: drying gas temperature was 200°C with a flow rate MS:MS_COMMENTS of 14 L/min. Nebulizer pressure was at 35 psi. Sheath gas temperature was 350°C MS:MS_COMMENTS with a flow rate of 11 L/min. Capillary and nozzle voltage were at 3500V and MS:MS_COMMENTS 1000V, respectively. Mass spectra were acquired at a rate of 2 spectra/sec over MS:MS_COMMENTS the mass range of 100 to 1700 m/z. Data processing comments: Raw LC/MS data were MS:MS_COMMENTS analyzed using MassHunter Profinder 8.0 and MassProfiler Professional (MPP) 15.1 MS:MS_COMMENTS software (Agilent Technologies). To ascertain the identities of metabolites, MS:MS_COMMENTS LC/MS data were searched against an in-house annotated personal metabolite MS:MS_COMMENTS database created using MassHunter PCDL manager 8.0 (Agilent) based on MS:MS_COMMENTS monoisotopic neutral mass (<5 ppm mass accuracy) and chromatographic retention MS:MS_COMMENTS times of pure standards. A molecular formula generator (MFG) algorithm in MPP MS:MS_COMMENTS was used to generate and score empirical molecular formulae, based on a weighted MS:MS_COMMENTS consideration of monoisotopic mass accuracy, isotope abundance ratios, and MS:MS_COMMENTS spacing between isotope peaks. A tentative compound ID was assigned when the MS:MS_COMMENTS PCDL database and MFG scores concurred for a given candidate molecule. Software MS:MS_COMMENTS procedures used for feature assignments: Tentatively assigned molecules were MS:MS_COMMENTS confirmed based on a match of LC retention times and/or MS/MS fragmentation MS:MS_COMMENTS spectra for pure molecular standards. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples C1_160 C10_215 C2_171 C3_183 C4_186 C5_189 C6_190 C7_190 C8_194 C9_213 T3_106DR T5_114R T6_118DR T8_161R T9_164D T10_175R T11_181R T12_184R T15_258D T17_281D T1_48D T4_109R T13_231R T14_253R T16_262D T18_287D T19_317R T20_322R T21_360R T22_421D T2_52D T7_121DR Factors Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Group:TTTS Alanine 6087398.63 5342776.61 4747273.881 6006573.727 4847367.628 6393159.24 2555099.346 3636547.494 3444550.603 5373575.029 2164642.916 4603982.491 2638389.724 1825521.064 2637386.011 1725671.417 1607818.969 1617985.316 2730791.92 5423519.747 4801147.875 2217998.771 3962535.141 2197974.014 1364193.459 2214110.623 2525237.536 2321092.155 3213501.914 2948788.413 4857307.249 2644688.375 Asparagine 149994.1369 190245.2441 19686.54806 361116.9076 111267.0852 176616.1175 23943.72513 217896.7389 149202.1986 36644.17903 31176.47917 4753.751286 39499.24685 145950.608 231512.8431 Aspartic Acid 4464732.675 5541881.613 5422688.439 5319256.682 5697974.661 6372339.713 6303581.54 5954761.07 6655931.51 5863479.898 4389337.415 4312727.775 4110910.979 4183701.81 4735933.949 4687919.631 4250771.01 5567491.295 4008431.497 4289647.148 6277822.252 5763363.915 5335999.196 5440700.423 5576517.899 6634660.156 5141324.921 6890969.207 4180073.738 4891452.025 3736532.099 3799781.43 Glutamine 2060012.543 13290571.8 1817510.549 6298724.548 8649606.731 2960007.197 790755.7327 1336780.533 2166814.545 2964606.49 200984.7044 2463610.784 197036.3549 220493.3427 131675.1268 158644.8495 140231.2637 163308.0732 202885.1029 341606.1168 714346.8607 501382.3086 905461.4382 486835.9684 158253.2566 333993.9931 304361.8312 359340.4812 4221944.613 1891396.042 307249.497 233555.0965 N-Acetylaspartic Acid 1017873.772 1748150.838 1667253.447 1602758.7 1749248.757 1851830.565 1855271.545 1783931.2 2018494.385 1722717.37 1119710.881 1199790.506 1109826.503 1104744.688 1160382.529 1315904.9 1070333.885 1654567.762 1012847.727 1084943.496 1789676.228 1724402.065 1558512.894 1643798.451 1399840.965 1876857.489 1707948.54 2070926.038 1097005.909 1450258.591 863692.2613 952734.0595 Urea 3359346.546 2603158.559 3776867.4 4816892.037 5160610.703 3909546.159 4566793.537 4244173.418 3961440.508 3636284.32 2247191.026 1457310.513 2600603.641 3868730.447 1802274.452 2755579.479 1553480.243 2600996.752 1918045.734 1548303.947 2145248.825 4689273.695 4089564.114 3146453.524 4149425.366 4967340.881 2975109.161 2473035.002 1326971.735 1719033.854 1887031.386 452256.5697 Ornithine 12273431.73 12881290.06 13520719.25 13761796.09 14189384.29 16588146.46 17969207.82 15368980.63 18352133.91 14160681.89 12818905.67 12065787.91 12215892.74 12002218.54 14762169.4 14517910.47 13866480.56 16364285.51 12386728.86 12051389.76 14697949.28 14229947.36 13686061 13415135.24 15675642.83 17444613.07 15157364.44 17856786.55 12595918.24 12633058.69 12023252.81 12527696.62 4-Acetamidobutanoic Acid 1803129.86 759753.7438 279384.4172 1312120.074 465113.7183 143525.0389 336320.6071 1400038.088 361036.96 475905.847 301781.7746 811587.3411 498827.2285 505121.2278 598105.8403 181356.3085 222702.2566 231300.6236 4635649.613 399204.3807 698821.1826 297094.9575 2337506.196 555666.0994 352390.6416 498167.7791 447431.7194 424135.0863 732825.0626 300163.9896 434599.2057 167850.4805 Citrulline 600840.8308 528882.2139 331117.7667 466806.3413 343561.5051 298841.7282 221476.2878 239241.6871 332938.2879 437093.3209 206661.5724 709328.8711 228652.2685 216931.6761 211452.5108 236998.4677 148012.4926 107386.5561 266976.5629 276674.16 402933.2965 389082.7168 632998.1063 448234.0947 128139.7383 245157.3097 255269.5309 304003.4474 283174.3094 329261.8491 610014.868 435028.2145 Argininosuccinic Acid 418458.0596 460321.2373 452481.2804 459142.9903 483196.6402 501197.4572 525928.7194 514497.5843 510393.4959 466045.9103 420392.0633 434015.5025 414721.9306 409379.8552 468324.6074 469682.8464 457442.2325 461217.3197 405601.9521 400712.5696 464831.1824 473009.5419 452286.0015 479683.7809 495752.3734 530045.9063 500986.3138 498736.2802 432564.6507 428919.6092 390268.2033 416354.4202 Proline Betaine 1266082.437 27125376.5 9438673.145 9935393.573 14915066 384290.4908 1520828.556 3372676.613 808002.7761 17533469.11 1305111.547 47500550.68 11371062.5 40033361.35 32039167.9 16628336.92 1357991.715 4026899.07 4751616.004 1596243.129 13924483.68 188593.8198 12313609.17 6381590.438 19558351.9 3989663.796 6308444.274 1550306.861 433640.3177 82273984.04 19055094.58 70659243.89 Methionine 1518143.515 621474.2022 1248834.703 1182027.526 979865.672 1160816.507 458025.3516 589945.8452 438448.4889 888946.4944 845913.8273 1398880.457 1517364.512 1054091.788 701569.086 446146.6608 633291.2965 429111.6055 1522060.665 1235091.788 503310.8499 358315.3906 627944.9794 335048.1213 713860.4085 337112.4696 583313.9444 233939.9814 1052753.983 935416.6352 1548864.231 1196719.471 5'-Methylthioadenosine (MTA) 50903.87846 66902.37513 147370.3928 60651.31108 113985.0627 46362.29871 97466.37183 88882.79015 196831.8947 76269.60975 34146.5435 15780.4445 37260.17249 27619.73319 35311.77752 11761.74896 25356.03822 24552.15278 21432.52474 116725.6701 120620.0952 31366.98834 101878.2933 23564.38048 79537.397 29953.96441 27741.3083 36938.33223 Choline 65089724.89 29803302.66 42797586.08 51513317.28 39024992 26061575.41 31837870.79 29768247.07 23773083.51 38474710.61 62561654.66 46661660.97 56891416.15 65992689.64 35622447.95 34881328.59 43610133.4 30231295.93 49759638.28 47411990.59 44190025.32 37542013.91 44368748.9 38930390.97 40343530 28309369.74 31850714.16 19102161.73 45728271.09 42414039.37 69610711.73 51945614.81 Serine 70078.84029 105487.4998 91999.31107 85518.04258 104779.0023 152406.2766 27945.39076 81121.25376 66873.48493 74389.61237 40481.60838 51029.69268 29382.99858 66719.80022 38559.74681 33292.70731 54819.88117 42360.93988 56966.98695 108837.0963 308776.734 37524.58169 105388.2463 63973.01346 14434.95668 25571.21544 25390.61173 46340.58009 18815.57459 22319.2186 106899.4408 17524.38345 Guanidinoacetic Acid 2096355.753 945634.3756 1163264.604 1001124.228 574119.5713 941838.7258 353005.9562 557993.6127 495427.8285 1118216.484 638027.56 1272714.951 606645.7367 581771.4201 424540.1987 512318.8921 584492.3398 522141.0222 886518.0287 1078583.262 1099494.418 390522.4922 1162961.603 603287.2024 431628.327 544128.9307 677318.9917 591326.3709 887973.3004 968927.0294 1171066.704 867073.6067 Betaine 56108502.19 25036976.14 33038222.25 30915926.73 24458729.37 21031450.41 19362491.6 19607986.12 18563817.48 27812950.49 38423440.86 39629959.21 31522202.41 36606808.46 28433091.4 24975100.67 29108293.19 21914887.69 35715873.58 33338569.09 25180194.13 21865103.91 26964558.81 24051050.02 27432537.42 20678262.06 26175377.22 17356029.28 34452606.29 29728999.49 51668218.95 36447725.43 Threonine 1929173.752 2110942.884 2023618.339 2152649.196 2641963.124 2397123.198 542234.0956 1173489.639 1157145.863 2143933.2 915542.8051 2002155.613 866152.1528 1785198.529 856784.4969 1458937.759 930601.9964 592846.6313 1419261.276 1957986.327 1770846.847 984954.4884 2270564.308 641377.9446 293300.7528 772179.4614 810868.7068 767528.9532 827751.0786 725449.6781 2004082.695 535834.2521 Creatine 27347813.31 4949533.93 9135807.926 5170428.431 6081819.177 6820882.679 1802578.704 3199605.632 2370693.983 4264390.128 7226877.78 17961757.52 10749009.97 5675761.18 7722043.623 8337077.222 7354522.419 5557783.47 8731553.271 14019025.27 4164057.02 2870968.573 9472877.031 3797548.849 4793775.307 3308569.321 6541017.661 3428972.071 5919054.884 7877674.797 14298867.33 5798392.432 4-Imidazoleacetic Acid 766416.7906 1436114.246 1134686.439 1151622.585 1245358.576 1267031.859 1417335.296 1392530.766 1557768.119 1325026.821 622429.5185 667536.9227 612890.5883 641628.0808 660593.8593 775087.024 613852.2282 869095.2932 641776.2175 679725.6026 1260950.671 1234284.041 1194621.107 1228236.548 852153.05 1410242.854 971982.6162 1560560.871 676332.4502 877280.5201 516411.1652 569002.902 Urocanic Acid 49082823.3 174853.3319 496115.6888 270799.5092 200627.4359 495759.3457 114463.798 159767.2167 196354.2428 610918.1435 801284.5745 3224047.808 1390650.675 509003.5248 984234.5686 420649.9013 336838.4455 267690.0472 448365.9119 2143835.537 580243.242 100553.988 948274.2085 752807.2986 468772.2145 227151.5787 595055.426 761428.7125 2695156.509 836740.3761 2311715.675 1355845.272 Histidine 592739.7932 234126.9573 231113.2894 294376.0513 177415.1338 220660.2272 49614.83609 143305.5495 92801.34497 218119.5116 210103.1062 395219.1264 202456.0878 114793.8642 180139.6845 137319.3618 130349.5757 75999.45945 274175.1448 347355.871 178972.939 72008.83468 195960.6468 49240.0387 34593.75589 48434.56719 89777.26594 66028.93296 189937.0208 121254.5149 304088.206 154584.6065 3-Methylhistidine 562620.1083 271378.9584 10978.61325 245625.4041 135806.1531 182192.4967 1613.214704 1554.516285 73600.01477 136286.5362 297014.9592 204832.6563 63181.61864 77599.60798 216594.7281 55243.16487 135252.2098 66149.28155 454974.7125 53952.49981 46891.30445 39117.48724 234655.4745 51914.82979 32102.87548 63183.39495 146974.6785 29658.11554 4940.022456 56148.00225 224921.6317 65937.06364 Phenylalanine 11120093.45 5227207.501 11399076.76 11008708.56 7103481.08 6865767.227 4017584.463 6563204.272 3095123.836 8871246.393 14687776.45 10160341.43 17452764.22 18236704.66 6202670.28 6321005.046 8002533.782 6235209.117 12198757.87 10190399.9 4039436.363 4122894.312 6264866.478 4794223.82 8150764.656 3303379.212 5478556.9 2046258.029 8784659.756 7629256.718 11839091.1 8573520.377 Hippuric Acid 25955.45765 158396.5086 221507.8204 6555.124274 50164.19197 2850.788651 108124.7188 15243.12212 42078.67247 15327.182 10328.93278 12654.70063 30627.8011 10137.93616 6609.606219 10133.86582 12840.13307 37656.69263 3534.452275 6726.386538 21365.20048 21599.32419 8051.226929 37758.98544 12510.97836 1805.555544 4550.626711 8077.405804 33430.32143 22073.33241 2-Phenethylamine 1672989.094 1765425.699 1745366.714 1823230.9 1883139.223 2125272.265 2216997.674 2167314.794 2250855.198 1597330.165 1731975.913 1862187.784 1954479.845 1902180.296 2079665.89 2308708.856 2180895.318 2250850.095 1810307.392 1783733.339 1630988.355 1689224.186 1826193.905 1935220.985 2298585.446 2152917.034 2188382.879 2197362.502 1751419.249 1806876.038 1576883.919 1568570.47 Phenylacetic Acid 682096.7295 682096.7295 682096.7295 682096.7295 682096.7295 682096.7295 682096.7295 682096.7295 682096.7295 682096.7295 53717.97394 51130.27775 114978.2635 119113.4669 44914.9027 59724.59513 28839.43121 35950.58597 42088.07826 39034.66269 23749.8657 16897.47158 27996.65408 22665.2103 32054.59893 62097.10621 Tryptophan 1298581.655 893455.6429 2223448.208 1482215.706 1348977.692 959296.7069 761575.635 942824.4004 364110.179 1666527.615 2504148.919 1301344.968 2454811.883 2911651.4 382683.5995 767782.3503 1160011.249 840260.7448 1647539.622 785325.4081 373919.2092 739926.4831 1074164.438 768066.5295 1083957.917 560592.4846 671480.1017 266116.0341 953063.0055 541190.9785 1357794.269 681319.9102 N-Acetylserotonin 62718.24647 92743.96656 111068.6744 107100.7475 73344.26894 56983.16561 76425.79611 78136.12085 106989.4362 77388.89967 46247.13503 24063.63384 33627.09077 51281.43863 23891.27014 32224.88634 29159.85614 20889.16765 22429.64875 22871.0145 74840.47161 151830.2073 113960.3791 114162.7829 32712.90677 60579.69426 26482.34841 53107.15195 39018.095 28385.12126 39253.85866 30352.36855 Salsolinol 180434.9873 158526.1011 169675.7046 158519.0936 159702.5735 168223.943 151813.0851 148915.2433 140925.0534 153272.5539 179467.6719 175126.7316 174709.5163 167600.0584 167249.898 166176.5742 161117.9853 159118.3726 177146.393 171513.2743 150951.1688 152023.1562 159971.126 161196.8253 175683.6029 158029.9699 150841.8877 145456.5979 173600.8296 173660.2852 191189.5316 173666.7311 4-Hydroxyphenylpyruvic Acid 28448.93032 2032.794643 4208.23805 34403.00624 6177.965358 6660.057476 3946.213135 11242.37431 5333.323813 43980.35132 11539.81523 23403.18041 44064.75409 11235.2465 7798.022776 14684.52255 29045.30961 13196.86304 1677.551538 19492.91196 1654.983117 19521.72598 12415.56594 14161.8278 6665.525653 49441.53518 28406.19259 Tyrosine 3045231.035 924087.1606 2064250.319 2015930.988 1267200.993 1575409.709 571741.0826 954791.337 597791.7791 1569941.977 2093776.176 2435691.939 2602263.468 2811918.515 1011080.963 1135406.63 1452818.225 1036531.237 2081650.329 1832837.33 773676.2494 495012.5188 1018085.587 681858.9535 1203412.335 573988.9861 1411213.394 334562.2119 1506935.675 1582074.677 2945511.258 1406859.57 Normetanephrine 63337.51879 451653.0707 419531.5144 643575.5593 829692.5127 145274.7797 281980.4363 337555.4242 314774.4043 409031.6795 105630.6899 223922.0248 149255.0841 396171.7909 49530.90953 192408.398 100392.5366 89410.31413 114709.0841 142164.7182 132185.6784 378846.7542 659738.1821 756135.8468 100581.0574 377874.0334 356085.3841 336647.25 120908.0915 440510.8967 36785.32435 77088.89861 Valine 6705236.458 3360731.883 6113400.207 4593873.973 4066397.059 3672310.076 2979540.035 3790628.354 2172287.449 3813435.69 3522399.89 3906922.754 3850619.921 2865694.058 2526151.043 2450719.261 2536801.323 2353735.997 4445781.099 3372403.75 2318685.662 1658020.849 2772848.289 1817743.194 2378892.972 1854608.832 2178447.202 1522536.202 2553289.506 2699403.264 4428989.867 2055152.917 Spermidine 369407.4479 383308.9307 357803.46 325875.2193 350665.5311 397064.6836 373136.036 372580.8411 375506.1386 371905.7864 366835.1782 373610.2513 334400.5539 321910.3747 390723.3942 385926.4229 363881.8694 380015.3679 362211.2762 370294.3594 364020.6133 351229.0073 347060.6213 353124.1368 389199.3295 388227.9622 388383.6103 375248.9305 377445.6882 369602.0968 351082.6228 352924.5827 AcetyCoA 15226.1779 8201.17686 9815.917743 9568.702046 9584.628887 10120.11694 4378.4139 4689.354173 9545.440117 10041.06832 12667.95819 15941.14221 13063.07042 15218.71018 13554.67854 18824.29713 14683.16449 16556.4265 14962.40246 16545.2111 9091.720172 16736.49326 9261.011675 13336.21116 10323.96972 15527.06902 14033.20166 12639.69534 18333.7353 17694.06253 16142.72319 16413.32171 Sedoheptulose 7-Phosphate 48178.3532 63175.27474 38996.24434 43265.33324 55545.01085 70576.89533 54146.56024 104925.5492 60139.55501 27463.44535 37277.88838 28740.6721 40780.47297 34540.25982 42126.9761 56374.67903 50674.28261 49598.82914 38331.50866 41744.97817 53179.37866 60527.89186 38279.60072 50060.72229 53950.38179 61125.02571 50327.70404 61534.45799 39066.5707 54274.44862 52163.6547 46088.21413 Adenine 39268.58344 42196.83106 57829.95012 31509.38116 29404.28947 49586.9037 66997.74518 34269.2862 62890.80477 21279.29891 58111.42281 56898.98 43751.54351 96768.14733 14107.25229 32559.46273 55618.35005 32850.31113 30872.93332 19766.91796 37747.85278 38110.58238 56798.97972 83503.00102 46239.60004 46436.8864 30101.01921 29528.45592 25404.52889 29960.56969 150002.7876 28839.70095 Hypoxanthine 11350.80937 115705.7124 14539.02036 62451.91498 158296.5938 130347.4704 1107.424567 14530.09228 53990.96538 5314.459901 238858.5657 156162.9969 1686.886826 471571.1703 35039.82291 158146.7091 14012.68798 183760.0822 177753.8108 136910.6897 101685.3315 129186.1366 20458.03438 12010.55676 9387.952673 107627.9345 141032.9321 84073.26204 384624.9794 156730.9817 Guanine 50248.96944 15085.17466 48970.2652 38359.15829 34716.08123 40952.61323 11920.86471 20926.41963 13051.1866 33216.01023 24242.28211 50693.32186 62324.41402 42498.91007 28023.30036 16304.69356 23071.67581 14005.50381 64583.81896 48770.37083 14842.75103 6267.713378 17576.78078 2412.760712 24179.33063 8212.491786 19853.55002 2904.730528 32790.58086 32022.95327 58480.94448 46522.81993 Allantoin 509527.6007 15011.43328 10205.91133 3129.176733 12190.11508 22821.34001 20451.63241 8638.341073 11991.38021 19801.53243 15079.63805 11616.11869 1742.940818 13159.40369 16894.96359 55633.91337 5718.60107 25322.48224 40247.01121 65305.66757 3657.522518 5'-Deoxyadenosine 113906.656 57027.43593 52480.62756 14124.02981 4317.608212 2016.918428 11837.26537 8769.279744 20881.02128 19444.03531 51905.72851 Adenosine 95859.01021 115596.4871 169992.7212 96413.72462 82916.56505 229060.3531 81485.7777 74859.46542 73756.59036 105665.1957 3092.441978 1685.406229 5741.036409 14008.05296 7077.81964 1650.705082 1312.087916 33786.23997 71015.70097 19191.51006 2'-O-Methylinosine 323726.3407 197495.0478 308340.6499 349556.7899 126451.4674 254741.2969 113538.5312 161751.6656 152998.7563 270776.0135 262642.933 135477.9809 131074.5958 278937.5654 138429.4147 106006.2733 150629.5355 83975.31046 182269.5122 126965.7293 210477.6005 192722.7678 131803.0511 167774.1613 178410.6085 109940.9921 127179.0659 51920.14229 105810.6412 139563.3294 386591.6994 116605.0659 AIR 5885.026987 54658.56983 20084.42168 18291.66751 25388.03949 10650.80539 16385.71641 18490.10576 28012.27367 35083.54474 5268.834128 9844.956726 5047.767494 4149.179399 3229.720138 4631.49675 3022.179055 8588.645596 2492.199434 11796.53573 25273.22218 32322.30085 22697.63579 28021.65477 2824.843628 15443.88254 10661.53454 28930.89741 6341.582501 16463.60685 2554.246366 2835.30187 AICA riboside 29462.43266 1805.53698 14615.04762 18264.18221 5128.047084 3902.938506 13130.28122 2491.941685 10511.22597 11352.20854 18069.79146 14744.9414 23097.4451 3688.388431 11610.7983 12993.81699 12198.38376 7348.106205 3621.785109 5376.375268 16035.15511 19078.09241 19764.29368 10561.57626 3754.734739 6188.971956 1342.022782 20010.39699 10571.75552 9344.074468 5770.124584 Adp-Ribose 8010.920153 105914.6035 105914.6035 105914.6035 105914.6035 105914.6035 105914.6035 105914.6035 105914.6035 105914.6035 3977.441066 17652.47568 18175.39516 3691.356872 1925.405585 2656.161329 1743.993684 796.0999658 3495.442662 3427.589451 6281.67177 3760.26434 6745.108266 Cytosine 216347.3922 86502.14046 124816.6196 163548.7344 109206.5912 85760.75626 48221.45667 85150.02915 56527.05061 99828.59817 185175.1279 144309.6193 156470.0121 377712.5403 63798.78152 80799.0233 111348.7331 99726.51317 235770.0384 27458.65307 48776.62418 68179.33617 174233.8591 91024.07292 128264.3864 82753.61596 103867.4609 37559.91819 143062.035 210323.7536 93311.24238 165400.0103 Uracil 369184.2082 27466.41659 40896.45469 47942.55568 40323.16759 117975.0427 81126.24575 70897.32923 94138.40324 42325.31347 65583.03456 90388.76029 34461.45214 83886.03047 40452.00371 33807.9126 119956.842 77176.40161 95879.67388 82074.39229 287540.6129 54449.87836 "5,6-Dihydrouracil" 183762.5318 3186.281011 4366.794932 4871.631251 1530.011305 56386.02319 38516.09891 33059.88488 48632.40615 34067.53977 31105.1277 55124.42719 8835.233236 56444.27759 29025.36608 47211.85035 22352.71776 46288.89757 22917.42052 160656.2544 47375.07966 Cytidine 54548.23317 15257.77103 1991.537633 13871.75105 1312.178831 1179.179238 5139.607509 4207.482587 2303.116389 59808.7892 17444.95706 33262.76209 34173.08407 18212.67897 2442.550469 9358.628421 1371.617114 3196.364568 56100.82985 9616.377864 3-Aminoisobutyric Acid 449846.9479 1800172.728 1127843.904 1119428.569 1593509.598 859344.3018 1358299.808 894043.6289 1471568.644 1221639.466 444529.5284 504996.0425 471058.2434 486773.6571 362526.3157 468352.4369 369825.0911 577800.3692 447951.6175 557637.731 1446214.388 1706945.294 1247044.82 1523531.172 437015.7843 1291550.72 598269.9569 1521907.269 480870.7711 701111.8912 391490.735 478687.0277 CTP 3317.48444 4769.444685 5437.87097 3195.816779 4927.452082 3031.36815 1739.049873 2950.416682 2353.141734 5633.102359 2556.256072 1732.000747 18250.82854 37669.90859 16819.78121 1494.287483 2612.828752 2298.631951 3090.317825 4398.680748 5785.639311 1127.31909 3356.305475 6992.940287 1919.538308 3120.491952 2986.298913 1499.776572 4218.764593 6346.993078 1908.594274 1571.309152 1-Methylguanine 1946325.729 1419733.208 2208757.856 2030515.267 1155664.085 1345169.169 736420.651 1046637.423 877912.9849 1808901.341 1891569.734 1139106.757 1359176.118 2238985.652 655004.1805 865373.5024 1426453.412 647111.0542 1318716.886 1169536.544 1079518.045 1318708.111 1138928.974 1138689.251 863873.12 711639.1617 727425.7589 390419.9638 1393340.558 1400493.353 2189976.721 1221875.412 Ribothymidine 94281.40069 103465.9266 30851.34822 58541.68085 20710.73582 106407.0166 14857.2367 22733.53004 24277.44257 46856.51175 40613.86413 53259.0161 12954.03223 7135.497358 43829.16904 19826.21367 8219.185845 8745.406256 39864.28723 36429.90603 49372.72739 26491.06212 62844.88698 16926.52017 11501.41344 37918.84201 30764.12522 9273.293845 126139.169 29291.9312 3-Methyladenosine 212604.5918 90612.63625 179270.009 140019.8391 111127.1031 33287.61377 25965.75751 78705.56456 378314.6954 43214.05753 564281.7585 110617.9479 387723.0007 320635.5587 113078.0624 188809.7384 155355.6015 155087.2457 76251.28274 108199.5951 146955.5393 114848.9921 550707.0389 182150.5487 245675.0378 264484.993 234878.3855 59765.36624 143689.0585 118746.9989 495346.9052 163716.1716 1-Methyladenosine 212604.5918 90612.63625 179270.009 140019.8391 111127.1031 33287.61377 25965.75751 78705.56456 378314.6954 43214.05753 565113.2796 110617.9479 387723.0007 320635.5587 113078.0624 188809.7384 155355.6015 155087.2457 76251.28274 108199.5951 146955.5393 114848.9921 550707.0389 182150.5487 245675.0378 264484.993 234878.3855 59765.36624 143689.0585 118746.9989 495346.9052 163716.1716 UDP-Glucose 13883.90643 13755.68411 13030.76562 14436.5046 15538.0928 15739.22417 14379.76359 8709.030973 14866.30017 12233.57894 17865.88118 18368.3285 16422.23382 14713.75941 17896.86414 20727.40714 15895.58794 16903.84732 12229.05932 16737.07009 12065.82083 16488.45289 15632.72475 15499.88416 17322.56192 19135.48025 17456.33966 18098.71978 14610.59563 16056.76501 16389.06202 15514.95283 GDP-Glucose 46193.49688 51005.85752 53918.98008 54364.36576 45808.31382 63983.94435 64481.18664 91709.89521 73921.8324 50291.3877 33390.01258 23526.34225 42214.05968 35635.84674 52828.85217 43858.2644 56461.62574 39381.3415 37930.16698 37538.03641 43213.82557 34900.04069 40096.68073 28884.3701 55513.17843 42171.53928 61591.23371 38818.1986 39242.60135 38535.29926 35362.22713 41078.46565 UDP-N-acetygalactosamine 98896.09379 93177.07142 108375.6826 92029.93127 90544.55655 102083.5124 99215.45159 97518.21761 93585.90608 91855.06265 87794.40955 86319.56394 87656.02574 84967.68112 96783.92408 102366.2885 89795.08518 97181.52331 85243.69734 82724.47538 89326.71092 82869.33484 94770.92089 89366.92247 104327.877 105834.1743 98822.66625 103679.0097 86201.36387 92197.59428 80421.80802 85998.91316 Nicotinamide 10638.67651 127690.8763 192479.857 148901.6019 179413.5233 91672.87006 190250.3413 70686.8896 159119.4872 165934.654 14462.68658 10723.39432 17859.13492 28158.52085 10236.21072 10585.39084 11020.00954 146108.7732 244491.7296 191203.6037 198458.5295 16179.33795 203861.121 5275.434399 99289.80172 Trigonelline/N-Methylnicotinate 308069.6986 147478.5488 228739.8948 1107778.758 280863.0935 31445.76909 108511.1499 112537.9129 164686.3558 194011.2055 102028.4064 285704.9404 790054.4781 313840.6127 450391.7283 149590.9153 522406.9721 151678.9354 260680.4446 181134.9955 196331.2387 290727.3703 190728.1708 52455.22867 198763.4055 101293.1296 139095.3183 60901.27543 964730.7485 167513.1219 797210.8857 197891.9666 Nicotinamide N-Oxide 8244534.823 341069.0042 548287.4948 194859.002 171444.1362 719937.4077 183043.0387 205830.3382 169905.4168 200794.8659 221838.7014 301934.8468 428681.0821 713767.453 657940.6591 143760.1953 124061.7644 261631.3786 266326.9415 1052568.703 322597.0646 133658.1671 347662.1399 417385.1645 267083.893 165236.0696 249820.1761 320076.7167 524658.4769 234737.4135 317598.1573 181464.1979 "2,3-Pyridinedicarboxylic Acid/Quinolinic Acid" 146239.6717 132305.4876 118924.948 141534.1065 125264.9908 180440.8951 61661.8348 99348.98682 94912.49404 130335.5642 43261.57427 112166.2222 51673.0699 29193.38707 54445.42007 36335.94909 30199.10648 33682.92904 53918.46398 115346.1239 122932.9576 49324.05555 94519.37562 43581.36232 30000.24768 56349.28384 59205.62481 48990.52519 67883.5554 66832.88968 95912.34014 51983.29382 Nicotinamide Mononucleotide 218055.3824 42530.70431 37300.80028 553.8301872 15310.07246 14982.31178 20805.40191 124481.9383 129143.0691 103436.9026 99128.60854 61123.58623 45529.73631 77406.57564 26653.27266 159002.063 115456.0722 9183.443831 25156.17008 708.8563096 45402.80013 32180.64934 137599.1112 75072.96387 263987.152 164937.0139 1-Methylnicotinamide 3251758.809 1838971.487 4670947.946 2399750.889 1183733.654 2359328.995 781675.674 1607408.13 1914421.354 3153255.4 2430284.755 2311949.846 1769481.318 3981404.815 1377865.262 1940971.067 3149709.273 1652939.247 2196380.936 2738278.064 1952349.224 1708472.252 2157738.999 1955591.705 2265099.134 2023423.03 1783318.723 886802.5815 1617898.687 1549816.501 3237616.344 1335754.086 N1-Methy2-Pyridone-5-Carboxamide(2-PY) 1988231.07 1615934.495 1309420.695 3944799.875 1886868.44 835774.6959 1455109.217 1764306.393 1512718.339 1559338.06 1910254.74 916837.915 1786354.211 2775629.677 885433.6275 887481.5167 771080.4594 660566.9024 1243232.741 1156478.662 1364763.408 2060881.797 3692484.909 2239348.735 1520018.9 1451641.143 809565.5953 825909.5461 379069.944 546415.4464 1849784.164 426017.9999 5-Oxo-Proline 6710.657898 22981.73557 12279.89518 17847.25277 17488.66473 20809.65659 7989.305915 7084.072534 17064.3185 4111.250459 52191.49791 142629.5436 51373.06838 59970.69646 25093.26561 21942.4633 40082.18818 20058.79778 49926.07384 94099.28299 48818.14003 20834.44221 86571.49591 26082.77444 11850.17394 9489.01528 44985.79834 18084.52973 41207.50188 49563.99772 87208.96474 66016.32651 GSH 35647.19031 54707.43993 36248.12888 41732.06821 35813.48763 53898.74444 51740.54444 126432.5847 57357.74499 49518.15149 23302.94302 18309.99221 24585.02059 22648.35417 43555.88719 29423.6811 35438.31891 26086.54038 40160.98665 34176.23271 43786.58725 34297.76712 29218.61426 26781.54175 38760.60119 33499.27662 45731.72354 31736.46134 29529.37911 25595.92783 40383.17272 55313.96074 GSSG 37558.77369 35185.85037 33802.83522 30258.85549 26344.68163 34265.87724 30362.92232 41303.93898 32795.26662 34057.79902 28633.15726 25882.90561 29172.96072 23557.03087 38629.86616 28364.63286 32802.54478 27083.53935 39693.75461 40537.85968 31718.54797 28289.67854 24600.31935 21788.50988 35481.93142 25250.22753 33651.48343 25103.83043 34921.72689 27867.53848 133407.1369 33487.09488 Riboflavin/Vit B2 6234.752143 22969.59008 38216.45581 663.950951 6801.9884 2410.477732 16437.80176 17669.7825 2929.886974 2455.134254 4292.233356 197203.7703 Flavin Adenine Dinucleotide (Fad) 92673.43198 64244.15624 75443.07122 78939.86035 74575.80388 91182.54018 67815.70599 67984.64664 69849.06809 74660.05111 75381.39316 79405.79439 81401.6643 82052.86073 83883.08379 83099.47432 91052.72281 76774.13793 79206.84009 76722.76528 73168.42856 65405.37782 73181.17176 68995.66457 81185.21538 77251.62462 79873.97623 71702.80406 81150.6007 79511.84295 85829.41989 84518.77088 Pyridoxine 262021.1568 120831.9884 239188.2786 290341.1917 108821.047 145817.0119 58498.38433 112943.884 91671.0963 174298.9429 242970.6388 148727.4876 266501.1741 258522.9965 128406.0528 93829.94766 151336.3401 86318.34306 122334.7356 164430.0442 42895.25451 92149.68556 100510.7334 134652.3026 107069.9708 49709.43454 69004.94768 47925.32265 263133.8196 283325.4788 41498.31136 119762.1593 Phylloquinone? 315821.1244 183395.9902 143477.0827 98655.97494 164330.5633 242181.4905 87106.95327 64903.862 91672.66522 192246.9207 730588.1522 582140.289 787011.8844 714298.7508 574147.5557 765971.0353 1079417.49 399030.1448 642899.9766 476249.178 62441.80519 215398.0604 92650.09583 104013.4694 890526.0283 133471.0853 526314.5569 80598.53578 711359.1871 883850.4072 525915.377 789897.658 Ergocalciferol (Vit D2) 756481.4353 1701117.668 1864195.571 278586.9559 291323.5264 1012262.139 1023365.376 772148.7246 33095693.41 743621.8237 235318.6185 254489.4737 257059.5937 104710.4322 358541.5493 188012.003 823749.0348 1908077.621 1688546.71 1000114.048 356870.3988 Folic Acid 8392.687184 2227.491773 7523.658509 5003.592365 5363.279546 5857.974228 2990.713378 1812.778034 2840.711819 2260.7163 8656.929976 7414.167845 6038.626344 6401.718587 7487.091972 6955.077495 6615.208662 5907.414418 9789.127859 10006.24095 2930.987068 5658.689118 4441.277398 6129.006339 6928.239464 6245.337235 4808.552298 5064.585229 9950.426013 10057.70181 9529.979135 8112.252257 Stachyose Hydrate 143623.1357 154594.7829 146466.1718 139517.2227 128676.1178 188855.7982 154642.8123 109322.2816 132208.1083 151733.0412 173352.0941 158412.0208 166984.6687 162954.6379 157372.8062 152130.1458 166620.9347 167825.0677 164542.1184 161335.8824 161570.1994 144720.9579 156306.0965 145555.9871 165988.981 170051.6342 131127.1035 148112.5601 174893.6138 162472.5889 175712.747 178720.6751 Deoxycorticosterone Acetate 83741.00407 53352.60705 96535.04387 87308.73074 188349.9007 105584.4491 113762.3788 140543.2441 300504.1308 145675.7884 1025018.184 1094477.484 945381.9104 950211.9357 899873.634 928830.5051 944810.4651 998537.3205 1001735.347 1015768.311 91960.70237 77638.64028 94145.39407 50884.79047 598557.2215 74199.23613 970369.6923 48435.86348 1227215.809 943990.2317 1072428.678 1151085.833 Desmosterol 0 14800.97475 24288.85514 41052.84313 11993.72527 42522.37585 520421.0853 482685.3431 489076.9492 427167.4929 372705.4143 461879.5558 514557.5936 461074.9511 474088.2305 560979.084 19443.09291 6773.339887 23674.89024 379797.3232 297571.4607 707060.346 627655.1049 445878.3702 543517.4442 Chenodeoxycholate 121369200.9 69770400.29 51356412.55 52559470.48 52145804.21 38052880.07 14366341.04 17359271.08 20795874.47 70827845.36 26437049.38 25791528.64 36510458.62 23497608.49 34440828.29 10041380.54 21483697.93 19320687.3 24847516.47 48063141.63 42442064.17 49943791.1 36466695.68 43195480.8 19155993.98 24080634.09 20325032.95 30520013.35 28527307.63 27871716.89 35883040.14 29625918.18 25-Hydroxycholesterol 6966.661124 2210.531291 9389.493112 2018.224436 62389.78703 16396.7861 3398.072258 13115.37607 8232.229754 1274319.95 1107452.403 1434913.809 1443842.237 1043014.755 1344597.147 1398791.613 1073965.647 994342.4125 1178297.409 2785.634356 1363.043759 6289.710352 4656.502341 745439.499 7021.885448 699247.4543 14490.57261 926960.8669 1078531.351 1023158.693 1546096.759 Deoxycarnitine 765041.2553 218323.6071 207184.4457 293333.16 131101.958 325074.5813 110767.7703 125616.0348 92789.24542 206060.9456 216883.127 548218.7165 215611.1777 149196.7312 285516.3451 195004.4057 149941.8518 116043.8861 397788.0517 337261.5322 142018.4965 140612.3407 295501.1999 127227.1542 94357.56646 97034.63209 236745.4086 97940.09441 304370.6454 225099.2619 431641.9561 308638.7402 Carnitine 48014090.98 10134042.36 11242056.46 17297524.32 7773446.651 9575658.868 4084078.475 5765854.11 2792584.212 8286373.148 13071348.48 29015680.79 16430581.64 8709349.313 9991820.453 9209477.955 9349008.12 3517016.092 19568905.54 29822700.95 8022782.366 5514996.534 11930855.79 6247105.793 4452116.507 3612712.638 8785543.656 5159772.222 17482562.51 10267057.83 31503284.24 19359127.84 Acetylcarnitine 49404430.24 4786445.546 13794319.01 17213762.59 6441662.545 6226110.527 4657736.186 5456170.356 3359952.037 9580795.324 5479445.687 11411346.57 8887364.488 5806411.324 3181037.319 3847384.804 4684360.702 1674404.067 7899007.263 13483610.85 3198738.02 1979760.136 4717671.466 3046861.763 2616642.143 1474317.789 4694779.807 1847831.972 14117071.8 9911674.232 9961605.642 8730458.644 Propionylcarnitine 6406426.029 871926.1049 2419507.642 2125875.395 911030.9175 1510181.27 706452.1793 827070.5571 536059.9542 1937057.449 2862723.886 3870556.472 3231866.346 5036795.466 1330569.549 1931636.293 1631718.636 860878.8299 2207835.71 3796618.36 897191.5774 566883.773 704371.5856 742282.0269 1153717.389 516231.7689 1059139.788 575770.1102 3528407.725 1560886.728 2133249.371 2801516.983 Butyrylcarnitine 8725771.989 941401.1943 2216951.092 2744808.998 1224938.306 1508859.84 951045.6077 947311.6638 661864.7861 3307068.98 2062238.481 2119938.218 2745896.98 3352715.448 1304385.832 1596940.196 1880218.012 593193.6922 1450855.994 2496388.016 928052.114 624778.078 1165171.564 1046521.023 1772971.839 746461.7929 1295752.479 471921.077 2669946.902 1768416.649 3257704.732 2791192.052 Valerylcarnitine 4442645.283 644709.5144 5324684.308 2032501.439 1239618.515 933700.2222 541008.0604 809019.9074 466929.1786 1478680.117 3662856.227 2529587.436 4134025.588 5613816.144 1156819.075 1615577.21 1770693.064 711794.229 1542392.01 2607803.218 769521.4867 700994.6203 1050909.046 1945937.785 1394890.636 593325.7703 1222580.12 677191.8747 2035551.33 1516675.056 1975360.022 1690789.521 Hexanoylcarnitine 1421522.942 245701.4224 1136571.572 1305693.607 394676.9225 369788.3663 377311.2163 391378.7405 144967.8287 566853.8636 692370.525 301658.8807 864236.4675 1029503.62 213862.6077 375262.7102 491268.8914 196948.1173 330639.6967 606790.6487 255614.7372 242647.034 356997.9483 273072.7251 396003.9779 188893.5104 231946.0862 126469.6382 513326.6403 557546.9387 757519.4867 585294.783 Octanoylcarnitine 1350641.619 579518.3842 1168145.686 1500156.323 1425387.414 576719.4501 489603.9547 518637.8109 391134.0508 737640.1881 1339158.849 542578.3158 1726003.293 2835254.882 287976.3975 567888.7948 717533.8275 287964.0611 759379.0311 831855.6826 692019.6699 860788.0218 844612.8004 970808.6831 619194.7071 455176.4057 443519.6791 269220.0839 946601.7458 963892.2464 1088207.706 1313022.484 Valeric Acid 1068.595116 4112.206239 1291.549661 7819.55914 3332.28864 1149.492105 1477.873127 173693.8269 161527.8251 209546.7962 231939.202 117445.9547 151103.537 178675.8756 133811.6532 121775.3603 146739.1461 2322.351702 4506.747968 10083.09787 68570.59306 1177.908266 92834.20905 2033.487886 127434.4489 128172.8614 116981.6717 212760.1789 Caproic Acid 4431.161299 5644.13713 11822.69451 2167.51872 11029.87906 17884.75061 24994.51778 11650.06613 5481.632981 18272.52139 513758.6211 477942.538 591595.8955 607646.3603 405677.8997 473919.2029 524933.8387 440748.1659 383130.9274 477435.1852 10012.21387 14454.85917 17846.77384 17353.52234 252019.1884 11074.42161 332391.703 26103.72551 426775.1236 397170.6181 401971.2839 589838.5188 Capric Acid 92752.64671 39417.4585 131571.0636 115774.6533 111836.4072 40098.9286 47871.44389 46976.05666 102083.9752 131782.5673 103429.2282 105369.2686 124013.5522 81417.77533 90067.85329 91010.27572 98169.54917 96995.72046 97618.87686 92759.50659 141795.8264 121293.7859 50917.96235 157186.9848 66516.27805 127152.0833 70754.75194 129833.5032 82528.99682 88718.8343 103972.4267 103736.3741 Myristic Acid 16475.83249 60698.61662 32129.88548 75560.42755 40660.34568 54363.21456 629846.1844 654234.2727 685905.9618 732590.1136 434724.1597 531781.8066 580133.6811 482787.7621 470692.7719 543882.7472 29824.8467 44135.50452 300525.693 404606.5368 71216.19487 533730.787 491854.2262 506473.9122 731581.687 Palmitoleic Acid 17096183.98 3712457.29 8284948.989 7835692.955 4013882.25 7899762.225 4118729.59 7947225.264 3568234.39 7530871.998 9595324.828 9648458.851 8150586.102 7959370.513 10176491.1 8888696.158 10050869.51 6744869.856 10891613.79 10011732.4 6286082.745 3604288.208 7211731.051 4664774.424 10102215.03 5147648.505 8524181.805 2593081.165 11742374.13 8873442.438 13467085.44 10078608.91 Palmitic Acid 496225.3172 91967.52329 196334.4593 230445.43 191525.9953 648085.8719 171975.2441 316734.3229 105362.6834 195274.7811 7100231.052 7042388.676 7636931.4 7898266.596 5109122.497 6049437.116 6593399.202 5556803.189 4433016.685 5549547.275 109944.8493 217171.4857 105820.8781 3646178.268 115532.7217 5182054.712 126249.2575 5948644.357 5409631.5 6312990.217 8071772.851 Gamma-Linolenic Acid 289892.0373 220564.252 214177.5343 572197.8114 130111.2137 112574.9388 3850848.055 3135260.068 5342008.832 5880414.751 2255376.716 3395269.007 4487218.669 2754494.766 3195943.142 2526371.079 1043731.152 1264363.455 1915031.425 2646741.944 2935977.805 5676392.834 Retinoic Acid 15229.88822 15229.88822 15229.88822 15229.88822 15229.88822 15229.88822 15229.88822 15229.88822 15229.88822 15229.88822 325810.1107 285523.3903 335378.9323 281651.7245 176746.1208 208523.4856 264832.9961 54756.57309 2273094.25 217301.3745 135715.0344 250187.3339 177203.0481 36014.39434 43797.46134 119035.8039 167028.493 249740.1503 108951.3728 162473.3222 Docosahexaenoic Acid 72156.26392 139355.6639 94116.2397 76090.33549 129415.9689 64334.11053 109552.8106 65318.42784 58210.42265 62559.90888 5865367.415 4663883.821 6801457.328 8044118.196 3177610.869 4950713.621 5953067.255 3532414.39 3650244.227 4176698.881 96090.08309 81915.6224 76473.7262 101081.2311 1608827.84 85672.9154 1740849.697 118399.1839 2715170.027 3577189.558 3723213.631 7025320.494 Arachidic Acid 26520.91593 31679.81618 59307.26048 306479.9491 55310.86105 39073.79467 92885.16084 49551.37557 15530.89867 70704.66478 30587.96444 68140.7563 97216.60646 53520.40051 69259.23303 51177.77872 63724.47213 108836.2066 70362.65444 32900.25398 83326.43548 30453.2607 2-Linoleoyl Glycerol 10417191.88 5935885.303 4238110.887 4505611.486 4542788.169 3343641.075 1479127.887 1948111.715 1783595.441 6155142.047 2574784.557 2675021.526 3734931.847 2757217.971 3508299.411 1070356.651 2189266.746 1949161.343 2477837.248 4686893.378 3461776.967 4134017.392 3278350.313 4050792.027 1750865.419 2130363.791 2049261.015 2563681.821 2945154.99 2797049.328 3603133.963 3040080.691 Docosatrienoic Acid (22:3 N-3) 18270.09961 14364.5453 6976.851229 7954.559617 42841.91465 10133.42169 8318.747267 34080.02287 15638.8402 16701.01395 398185.3309 331701.5629 435017.0748 517464.7246 236945.5646 446858.4375 400650.9926 242080.9055 243992.9089 311026.9714 13870.12328 15706.48185 9654.302341 15709.00551 135016.0912 9658.060598 135274.443 25456.38581 184126.4975 256673.1579 362338.6311 478280.3613 Eicosapentaenoic Acid (20:5 N-3) 53310.4677 56542.30227 269732.7156 327602.8111 341053.3442 283255.2428 455007.8359 386508.1478 264997.9653 438650.5944 1401903.117 199976.1789 165435.4349 71327.10622 544829.0864 352724.9048 351172.2447 245127.0054 684048.6896 573155.7711 Eicosadienoic Acid (20:2 N-6) 52807.59266 114984.1844 99440.5505 124148.0506 63945.38705 75390.5876 119020.2675 89764.45826 117769.6485 146275.2775 1211632.145 1260148.04 1199068.534 1193677.414 1075947.754 1152743.191 1195519.787 1060841.643 940135.224 1221910.992 45129.95293 39553.78538 108179.9888 130874.5699 756143.7673 107773.1385 967769.1125 105717.8236 1289033.4 1031632.52 1061088.967 1187963.656 Eicosatrienoic Acid (20:3 N-3) 76779.07761 139092.2335 89093.16423 111056.6777 140970.0468 119680.852 149947.8783 102364.5517 112136.1869 137069.7997 5945315.786 4762017.285 6999711.787 8327210.569 3402205.24 5276582.208 6243610.718 3707769.284 3297237.082 4497273.745 110033.0672 133973.8626 108486.7242 140997.2934 1625576.663 112896.8319 1857859.795 119594.6344 2961152.889 3570685.99 3992516.47 7436165.989 Alpha-Linolenic Acid (18:3 N-3) 32892.05965 207060.4571 258619.3173 581882.1696 213691.7806 29393.81794 106310.9965 171022.0728 3150642.888 5886546.651 5931584.968 3519545.627 3394066.826 4166061.618 4349018.477 3972988.937 5916927.159 4481280.498 159588.332 61192.04864 284823.5172 213542.0039 2802853.302 161785.4029 4920298.32 97900.96441 6867088.634 3112470.794 7136066.949 6441652.353 Dihomo-Gamma-Linolenic Acid 55923.95304 94983.50899 67891.25381 78928.96304 123213.07 90384.41415 118505.047 78960.94322 83856.65268 101511.8931 6014807.453 4819222.916 6693247.35 7917351.911 2956906.158 4859275.336 5828808.713 3368990.878 2866964.251 4249907.416 84981.71833 97763.72451 83337.69546 117772.0456 1376732.802 84539.02525 1738968.492 90434.33166 2800142.455 3281230.997 3650281.136 7057853.707 Mead Acid (20:3 N-9) 53812.65309 91948.70344 66267.60829 72257.23897 120859.3765 86935.69722 112724.3908 75598.01782 81339.64908 98355.93057 5977809.319 4788694.531 6660418.019 7884950.604 2941313.299 4845930.919 5835601.72 3363433.856 2744310.688 4255997.063 81248.48005 93167.52884 75959.84669 113877.785 1368014.632 79325.28601 1740162.029 88157.68641 2802774.102 3290373.701 3633275.012 7021283.057 Stearidonic Acid 16257.73776 46642.4772 201187.1069 50883.40293 11471.39185 25701.86474 2201147.936 2231875.198 2522309.1 2497268.344 1817910.328 2031095.543 2260039.371 1965905.726 10687517.67 2207530.628 1251485.475 30393.02111 1849313.427 19192.80008 2389659.451 1843067.881 2254055.872 2630640.386 9 Retinoic Acid 35852.86625 56464.38655 50887.75891 54333.97562 53448.05526 42660.15237 37448.14126 26775.4183 38583.46539 46156.89325 1843825.37 1185003.446 2815174.775 3410635.827 690766.1624 1584675.255 2083902.053 930859.4712 1486824.33 1401327.086 77557.91075 27580.47405 45894.48087 56468.27928 337387.4291 36835.67005 266004.9156 41818.19114 542895.5692 1119606.261 738034.9516 2899460.939 13 Retinoic Acid 47054.85807 76957.74843 42982.04144 49028.58366 54808.06472 63367.92431 81162.81839 62768.5575 56479.73316 229378.0901 198524.9635 238077.5856 227462.6767 250497.8771 293872.8985 288441.3221 248417.0958 2916705.447 321672.4273 42367.50104 244756.189 164033.6497 93135.48709 294839.62 361053.5741 219747.8637 294282.9853 Altrans Retinal 40729.50227 52957.72433 28422.78196 29303.39535 37804.4802 43358.9503 57011.62961 56973.0592 53461.36803 31097.45476 373542.3876 349741.3195 342132.1883 324872.5457 355819.7169 362546.7984 387318.571 352455.7215 261054.2842 364765.3842 32512.53021 28623.48571 46841.3757 50384.1942 242978.1846 58014.98003 338277.3223 65986.97337 400516.5184 348537.6694 358448.44 377809.1166 11-Dodecenoic Acid 44502.46032 67963.9081 47423.08721 31284.19045 44946.43303 46417.2717 70994.38784 28985.75903 101733.1891 99701.35788 39924.46947 58868.07304 53166.18326 66884.64136 8(Z)-Eicosenoic Acid 28591.96753 71212.64686 59515.31135 76984.1528 40978.36873 66186.68703 87669.55245 62733.91668 69434.10954 118537.0089 1081851.845 1155217.671 1103042.708 1148296.04 906374.1004 1060597.725 1088223.99 1028619.456 812498.8326 1013003.623 26365.33942 68141.29388 73939.81799 772241.8291 899885.4568 1059000.901 995049.3976 855151.3665 1131805.72 "12(Z),15(Z)-Heneicosadienoic Acid" 10119.57862 10119.57862 10119.57862 10119.57862 10119.57862 10119.57862 10119.57862 10119.57862 10119.57862 10119.57862 413940.3408 472077.6543 341716.6861 280734.3959 371780.4886 369623.9695 238038.3036 220885.1401 209915.8177 214537.1083 20239.15724 272422.1741 29794.45759 164549.4872 177572.3953 118431.448 276558.5799 246361.2259 12-Tridecenoic Acid 2344928.509 563787.7133 1855778.314 1853538.999 613105.7393 2161283.372 966733.7455 2236157.564 877860.1215 1642000.77 718234.4212 801187.9229 621366.1893 590995.7094 1026098.358 891045.1695 825495.9352 801319.7117 834633.6179 732821.5877 1137977.675 673806.2742 1619326.675 882084.7564 1620032.97 1165783.971 1127194.83 441732.5897 953484.0964 866327.381 885074.7594 610295.9604 9(E)-Tetradecenoic Acid 7167252.119 1493788.644 3773858.101 3642721.54 1655510.258 3522176.904 1707540.372 3751496.213 1503974.166 3106485.14 2726961.22 2863941.052 2141582.654 2240791.735 3134053.819 2593288.223 3030735.097 1950567.683 3428543.303 2777472.294 2470802.161 1484866.604 3208323.506 1985906.13 3430939.863 2196450.864 2473447.499 1034314.523 3410661.34 2342982.491 4359254.719 2617026.099 10(E)-Heptadecenoic Acid 14274066.31 3335628.511 7228407.05 6665808.23 3441411.385 6370853.215 3376648.098 6276305.897 2983504.01 6617537.471 7588719.941 7566412.251 6063113.443 5813751.874 7320237.488 6317255.374 7168472.084 4506512.49 8544742.079 7174683.664 5206353.59 3230822.484 6075918.665 3990135.828 8016432.203 4267426.267 5802176.072 2168401.314 8721270.834 6768974.8 11606337.63 7762695.299 (11E)-Octadecenoic acid 2460093.243 459632.81 1158917.829 1072366.23 515275.1015 742939.2816 341852.1642 513685.3088 324848.9151 911701.3768 63862.09693 46709.92621 69987.14191 76990.67357 33314.27391 42476.34211 147385.6414 28905.23422 512767.0488 46018.40183 769789.9133 490211.8942 885715.3682 653312.2622 6183.841591 509837.2106 6212.303143 255460.3159 23954.99741 35995.67115 872359.1744 114734.8341 "10(Z),13(Z)-Nonadecadienoic Acid" 15987.69172 45216.31669 11600.18874 115819.969 39185.1705 57501.88043 63398.7656 62974.9137 80360.87583 39269.81706 52429.41923 49095.98536 39476.33725 31711.70432 31164.00614 14558.53057 75800.89378 27872.23827 27044.13962 35166.69058 51605.98966 26526.11203 31721.95824 "5,8,11-Eicosatriynoic Acid" 37990.09153 56550.98382 50656.25112 55719.27486 53204.89971 42725.57861 38010.27025 28300.30949 38642.63938 46227.68231 1835437.107 1181464.364 2803127.502 3395119.546 722797.4971 1588654.406 2090362.588 933412.901 1532182.221 1403476.248 79744.61441 27454.99997 46453.36241 59218.93303 338649.4921 37498.48771 266412.8772 42441.60572 577939.0499 1125420.32 739166.8476 2903907.731 "5(Z), 8(Z)-Eicosadienoic Acid" 19370.05537 19370.05537 19370.05537 19370.05537 19370.05537 19370.05537 19370.05537 19370.05537 19370.05537 19370.05537 1192324.924 1191186.2 1194793.429 1156825.661 1073510.85 1150132.354 1184445.538 1058877.352 937947.6127 1140024.612 43779.09323 38740.11075 107965.8566 127466.9968 754431.1846 107529.0442 903233.8944 100413.8548 1223159.239 1023784.595 1065745.396 1157076.262 11(E)-Eicosenoic Acid 28889.79191 72145.94166 59580.26857 79567.52365 40750.05447 64308.61751 88358.27739 62726.53387 68169.2052 113559.1523 1005857.956 1044434.45 1013192.862 1086446.315 854167.7667 990453.5234 995825.6692 967012.7541 805423.6866 938153.3618 23304.97868 87752.68023 69339.62349 75951.71504 716528.7202 56644.40622 743450.0941 56897.04875 968604.6814 939118.0182 828383.5217 1057581.351 10(Z)-Heptadecenoic Acid 14263540.89 3327976.446 7221078.595 6656569.682 3431481.808 6360071.481 3366183.125 6261733.307 2971964.7 6611861.325 7556486.415 7527577.957 6031568.735 5787201.603 7278496.779 6280994.955 7128147.808 4476850.173 8529782.688 7137454.476 5195284.212 3217472.685 6064046.334 3976803.76 7974480.821 4252914.621 5774062.273 2156002.51 8677625.31 6729927.383 11567983.9 7719748.693 1-Myristoylglycerol 174417.0499 80252.2573 69661.3575 69888.97371 57220.67399 195760.6612 72626.04733 111144.3606 48855.56081 37305.43366 83079.19168 708828.8533 78846.18265 61187.14857 314045.8467 54115.87196 60534.55596 175486.1401 "1,3-Dipalmitoylglycerol" 3543.444872 1007.550922 2544.48161 7846.124759 1017261.684 832160.3967 1050549.275 1005334.033 811308.9013 975647.5796 1023888.058 750863.0771 649162.2447 921521.8867 438421.7094 577311.7955 1577.919874 819046.5951 685896.5732 794385.2994 1071502.041 1-Hexadecy2-Arachidonoyglycerol 398684.9072 7268.505226 13677.42856 102288.3864 58029.26025 93498.26923 77924.30897 7218.099437 36727.08897 7256090.439 7168158.017 6983762.715 7598993.409 6134067.062 6231469.884 6394865.009 5888750.176 6345784.817 7078001.703 17131.01616 32420.8013 4090092.07 25960.00386 5044793.418 59724.90135 6624052.918 6144083.658 6694843.442 7729466.927 LysoPE(18:2) 261349.1296 437763.0774 320591.7394 286985.7413 313533.357 250522.4226 297849.461 173070.3246 296877.5217 214512.1175 247164.1785 243190.698 170537.7985 186953.6264 206571.5379 164141.4062 173052.7037 274652.5682 244652.5801 168340.9672 105389.4905 193283.8331 105743.116 173316.8857 138416.0397 161779.6295 105137.72 193547.4655 187317.6029 275754.5975 116000.2416 PC(34:2) 404117.9743 602900.8382 721090.0292 831730.8673 2979389.162 1147950.471 752003.68 1074671.509 559701.8718 393800.9588 394627.4828 106562.2277 404335.6723 291407.4006 159476.858 176175.883 168046.7083 74277.37134 442470.2295 144369.4993 387550.484 1019698.603 697607.5947 326074.6952 177857.3843 321330.1989 20562.14151 147455.4893 124923.9598 304738.0956 494462.6462 277261.9151 Lyso-PAF C16 2280947.625 3170897.786 2582377.613 3449239.619 2160331.768 2830540.803 2197513.12 2792812.973 1979838.21 3325557.158 2471004.394 1469926.604 2080602.241 2794139.551 1509903.821 1689284.71 1708173.788 1660554.263 2222698.419 1697815.52 1979400.061 2342645.569 2870721.635 2278473.69 2075293.616 2052079.931 2049121.076 1121283.093 1912336.617 2073361.178 2597112.209 1897015.233 ArachidonoyPAF 202165.962 110688.1081 557555.0933 488446.247 908809.0088 162064.1355 124195.6292 214855.9692 61443.2384 100938.9333 165797.5744 18429.76073 384035.3463 230717.5985 16503.43426 10775.10064 74234.82853 3043.217718 175094.4648 24520.5687 2550.26139 155855.8865 30390.36394 214.2916616 1363.389138 12435.98819 3843.076812 371404.9069 217078.5758 C8 Ceramide 342077.4128 342077.4128 342077.4128 342077.4128 342077.4128 342077.4128 342077.4128 342077.4128 342077.4128 342077.4128 2050264.895 2165269.664 1345306.762 1342755.501 1051960.462 1442192.257 1340571.384 1760076.199 952126.5454 886278.1748 684154.8256 1477042.914 2023934.48 995870.6384 2103972.465 1485690.976 C2 Dihydroceramide 274348.4856 243399.6921 153061.3831 122801.8249 928325.9625 407020.9857 277060.3857 761407.0028 226834.0586 96409.71349 139693.3467 173795.6361 159195.4099 310829.5624 108870.0361 129784.196 239899.5229 128131.4078 120933.2926 112362.9351 56666.72663 127113.7727 186824.2771 223026.3416 148623.061 330922.2146 173904.5245 816982.9193 545656.2079 144345.4703 414434.6186 234917.2052 Retinyl Palmitate 79338.25131 40510.01952 20178.20328 19086.21134 26721.73948 44579.96147 32741.77999 55586.83015 21205.97255 40364.4865 422429.982 499479.2511 497621.2717 509530.3701 385610.5907 515556.6597 579018.9234 600201.4879 536823.9219 464552.1249 22988.0016 46910.88256 32345.58735 21708.70311 288574.4098 40527.04227 510380.9217 40485.74142 539380.1851 437421.605 424945.6644 600212.2571 Geranyl Pyrophosphate 199476947.6 62951691.64 132573089 149741673.6 59277800.96 207340193.6 103060229.8 331129564.3 100254256.4 142405455.8 42859100.42 46401164.31 31881189.68 26858864.71 89676953.31 56735348.09 63007809.71 51341952.74 67413229.09 55538516.2 103649630.8 52028067.32 102775029.1 58044168.97 129836785.9 91687901.68 116752511.2 45804009.79 71780114.66 54107718.75 75352847.45 40855487.86 Cortisone 31728.19688 12101.86843 86859.00473 45428.68666 46618.95928 27052.98456 51849.37341 51694.87397 12823.1243 17714.89432 11623.08989 23580.35092 14756.28393 18073.35341 11467.06509 15524.12272 12607.14055 17880.205 14439.97845 41387.87033 46929.95867 79606.99212 48241.42287 11967.2086 28111.8065 4981.106406 3787.50847 11881.21988 3330.961111 7894.904516 Lanosterol 734891.7262 402394.6521 406956.3171 306394.8041 1280917.63 564977.2896 397256.8398 789671.4249 376477.5696 224702.9509 1612754.742 1747999.451 1383320.935 1494362.289 1088660.767 1385402.898 1432880.886 1335296.025 1121187.843 1255359.487 90702.425 139626.7804 448536.0655 331065.5159 713520.7478 503478.5826 1403100.107 629063.947 1938039.918 1099220.819 1925311.916 1822256.849 Cholesteryl Palmitic Acid 5760.793265 5760.793265 5760.793265 5760.793265 5760.793265 5760.793265 5760.793265 5760.793265 5760.793265 5760.793265 135497.2344 96255.16956 133133.5588 208406.8078 70670.69078 96756.59435 96814.20516 68328.47548 55681.68858 88438.63151 37611.37026 11521.58653 55729.15876 62756.48552 45023.73103 101891.1037 152756.9485 Squalene 672862.8176 400018.9451 377447.6858 252199.5661 1450128.103 541455.8285 408228.1482 806673.5028 408068.2456 225871.606 804507.7533 696857.1948 645375.2513 648922.643 628175.4243 560006.8381 710023.3631 571604.7073 476785.8742 628984.4102 93759.38272 170339.1743 386499.8689 290232.6059 377306.0936 518333.2663 579535.6617 773602.0856 843179.8192 550625.5964 846123.0539 792899.7037 Cholesteryl Acetate 1065527.218 767858.2094 1234621.43 1242624.453 1449955.55 987395.848 1162981.369 1090944.492 1299078.668 750835.9605 606593.7455 422518.7628 805262.8918 690003.8056 297996.7551 630274.7926 621104.8931 374150.082 288169.6825 285533.5809 490970.045 665391.067 690452.5803 418588.7329 329615.2314 425296.8592 249365.1337 367793.4464 438635.2401 362580.2344 604198.1813 "Anandamide (20:3,N-6)" 282228.6041 216040.2868 148649.5953 85567.32844 898972.2713 316061.4494 210686.9103 437789.9531 192601.5107 48316.40059 115669.7105 130626.512 91159.74477 123811.6624 103498.1907 176853.9412 165813.3739 134602.3591 93053.37285 64592.07669 42958.99393 154637.0153 142865.232 148295.8333 272787.1045 175108.58 600287.1208 265987.1188 138823.4672 284756.0666 123941.4668 "Anandamide (18:2,N-6)" 354516.3013 274964.473 259192.0953 92836.81535 1326130.38 348590.8591 222262.0999 276446.3803 268478.3887 150237.1977 1029535.423 1073852.369 992342.373 1123110.228 684043.3226 957785.9397 1021629.879 887535.212 669390.4529 873571.6274 113660.3346 254845.962 195018.751 606740.514 342031.8888 992512.3219 501395.7671 1192829.26 928429.6923 1134414.975 1270334.185 "Anandamide (20:4, N-6)" 112549.3655 270989.8132 98604.92655 43724.83819 555252.5683 249233.9223 440343.7705 520198.8125 456847.4888 160702.4139 79069.10617 109724.1306 113101.7834 103158.5395 51647.88179 126069.0826 144405.0423 216922.5182 56584.59589 455984.938 242304.9361 781054.225 386167.5026 53601.95242 104432.9835 111253.0959 Oleoyl Ethanolamide 320123.4967 216841.9445 203647.9535 81792.7613 1040083.712 263221.6079 180462.7869 357824.2704 208914.7705 51143.31404 274747.6798 250077.9792 295461.4952 387091.9996 189268.3648 202311.2021 251033.8635 190127.8077 183138.4575 233960.3875 62904.71692 77095.22251 168631.2073 223974.7786 185353.0965 234640.268 232913.2485 502468.29 398759.2944 216853.863 385891.63 298714.4057 Palmitoyl Ethanolamide 45033.48434 21763.18173 21693.80951 16468.07139 144212.1454 58667.8108 31639.67064 20506.49606 27462.63725 30160.41321 1240032.798 1177300.615 1150192.481 1179124.796 972334.2577 1059460.866 1218714.809 1015638.897 957187.959 1165705.889 25505.62856 19371.45541 29382.84935 86983.04462 676909.7392 41316.05967 908910.7042 59579.33935 1044904.649 1032324.857 1236370.546 1390747.76 Palmitoyl Dopamine 57912.74448 249962.3157 171371.0457 217028.9819 89029.15921 59864.44104 72966.1018 78146.86841 58681.76895 63187.43974 87876.13622 80395.12758 98476.86964 140306.8137 64020.28134 65361.46969 71286.41862 43617.07735 110231.5476 130233.477 88018.68399 75788.7001 86954.78185 66499.76751 Noladin 5188.148255 1626.740717 4716.099557 1585.281551 8667.959697 1686.992184 5739.502193 2253.158595 1344650.922 1128845.495 1445891.762 1717520.467 782666.5605 1369672.499 1264022.853 1047307.586 666807.6122 916482.7854 12661.60288 1619.336349 7748.453389 565484.6172 4811.834254 482074.5228 1807.350072 609614.4592 1006153.516 838593.7205 1235123.772 Oleamide 300380.548 3545538.213 1386364.353 314468.8135 2834072.419 2419331.209 3976865.865 6370249.305 908264.4742 5653551.127 150874084.9 145074334.4 129321485.6 136255389.8 120224826.2 137035880.6 138211147.3 117799301.2 106224046.2 142624470.3 1178068.147 2399530.222 994219.2928 120273765.1 1698774.235 128821720.4 979543.4949 135220184.6 143889935.9 150255846.6 160291200.8 5-Aminolevulinic Acid 2320081.119 1986134.844 1640806.806 1971403.273 3436707 2911589.293 4405931.673 4599944.294 6372032.874 2958568.19 3985398.479 2810238.904 3694677.365 3106135.118 2583754.587 3469300.641 6402919.283 5761042.873 4919321.976 3380676.476 4924048.419 4606863.845 3815190.243 2831076.62 2753110.621 1963881.682 3804921.555 4352062.872 2770928.104 4271791.681 3118481.762 4440414.924 Bilirubin 829064.3231 1053582.094 1228853.231 1782677.785 908688.8446 3715788.737 2875534.24 2448150.351 1088145.074 157910.5467 268174.0078 45992.21293 70268.46201 62538.06708 100086.2255 47619.08344 77827.08316 37630.99522 122713.468 7259.956525 639704.419 1270932.727 47563.59374 365841.5779 834610.7748 825.678784 219706.9736 64290.01554 20814.26575 5769.557811 37759.27273 Caffeine 75294.50854 93879.45589 97889.27544 757629.2905 1051685.705 37571.25329 373377.8083 1359890.862 450697.2709 167773.4347 93832.48957 35612.96392 1231444.301 1205707.947 273639.1695 728365.723 10092.85475 302858.8181 62628.3324 40572.05773 129016.0836 124612.847 54789.14183 154101.3071 Theobromine 423314.4944 117909.6475 174175.4796 2009043.625 416129.0126 535224.0565 51074.12403 746441.4661 616666.0538 94259.64183 173128.2139 35102.04827 63497.30406 1547.710321 727.1070579 40078.53577 42698.65683 32007.43132 3669.122447 13458.43955 335195.9558 517715.4368 219230.2863 220381.8033 182723.9414 247862.8518 171162.1099 9913.28628 110972.4863 96084.54949 162907.3887 76010.44921 Hydroxycotinine 216786.3542 34058.02614 26084.11421 23589.10377 12136.05878 21034.32929 12068.86186 2054767.945 41461.47503 24298.02032 59189.03146 321871.7263 2777947.079 77154.06677 40870.80639 57770.99646 509199.6649 98116.65347 94282.08485 93199.42958 9607.497093 515337.7592 18192.2299 62136.87542 77864.56796 27520.0223 46225.34372 19124.49837 3157561.997 76600.49391 52578.46636 1623642.145 "2,6-Diaminopimelic Acid" 7762568.417 7713052.798 7467334.524 7465735.395 7586673.24 7654977.316 7985984.89 7670688.853 7749974.468 7511378.109 7805087.662 7495436.365 7438338.432 7507667.448 7696045.075 8059634.006 7674935.137 7695626.934 7585942.65 7430324.53 7805182.553 7324120.595 7309871.307 7627458.825 7888071.064 8365195.667 7668469.184 7618431.006 7603808.717 7488546.944 7401340.45 7478508.584 1-Aminocyclopropanecarboxylic Acid 407526.6406 642113.9247 512406.7194 670610.9521 696792.9061 627969.2429 369645.5887 483268.6685 439739.9647 623690.8346 376083.3206 536790.174 325573.8399 483679.2955 303320.4836 366775.4189 277914.5326 293196.6149 315992.7274 478583.6964 404216.2207 416071.2274 606826.5314 402540.3729 267734.4742 385890.7532 315684.7842 326252.5072 328554.2576 340177.7609 364547.9908 238017.5538 Hydrocinnamic Acid 29238.92751 10285.61222 37122.03687 29711.97018 13968.56652 34060.24553 18171.84537 39369.29121 13552.73609 25896.785 355559.2464 318641.7639 476039.7349 490924.4124 270222.0489 370128.5533 408738.6408 313633.2218 227896.0642 324111.8517 26048.49584 17675.43695 45133.62592 27707.33485 162654.6044 19951.88672 175301.1145 9902.782885 225920.9738 298512.5867 244636.095 431400.6545 Nonanoic Acid 76338.24079 57679.96933 88908.15932 54899.18713 82599.75619 43062.89704 77477.16088 61379.27305 49291.68213 58652.12854 90147.23378 73867.36547 70773.88278 114468.1438 24921.45134 83248.4517 49966.60497 74796.90455 72871.69555 89778.90995 108814.9783 88369.31145 108641.1958 131452.9219 55081.57021 64219.62593 80697.50624 73327.45232 105038.0272 44355.92566 110910.1357 34280.10151 Trimyristin 39900.83828 20849.95801 9803.70085 0 150902.267 36659.98002 29413.42971 100032.7019 21700.6919 585844.3779 488713.3779 476710.3312 462680.9008 443963.6916 430622.6441 454753.7494 392965.3005 364885.1861 498726.0634 0 0 13730.76036 12635.93599 248157.2969 44283.40295 329602.8301 114020.8929 501701.3866 361475.3779 643523.4004 553976.079 Nervonic Acid 21867.49107 4347.019191 7580.105633 6214.963189 1258.320456 3246.054335 5456.785394 6174.016214 5214.873418 2901.231498 58937.35278 62669.95665 100800.3221 104749.0473 69147.1882 54876.91767 47530.73176 48397.41553 44881.10559 55549.27648 2249.128773 6540.907774 5189.99838 7003.703402 26352.54752 5320.975169 33407.82334 1361.657408 56054.37807 34750.70046 47228.54328 88968.47313 2-Pyridylacetic Acid 79108.69796 435479.6548 1379478.104 51476.07663 110252.2903 222340.1246 36879.55943 18553.31174 28126.89963 47400.22604 6256479.371 44371.00923 177743.4225 57122.03131 175520.2805 12599.15115 9587.06087 20332.45517 27284.69525 13473.00784 59927.8893 56681.24485 1234766.508 64481.34876 499000.8427 308902.5118 24244.26481 30724.93492 1793903.507 33867.07725 249816.9835 94976.88838 2-Aminoisobutyric Acid 815552.2758 697939.4921 1042183.465 786571.2069 704060.3864 915652.1788 470914.9532 667264.5002 452856.0704 691553.1024 454855.1137 528641.6112 480519.4117 443660.1455 380614.2498 327838.9606 261981.5355 335373.6883 503717.7539 509141.1092 484912.7659 466104.2028 535026.576 412349.5284 305704.3816 393519.422 386617.8683 374167.1878 373372.1573 407353.903 492365.1447 267403.1157 2-Acetamido-2-Deoxy-Beta-Glucosylamine 342790.4229 334086.5986 338640.9382 350493.2294 339704.4773 337733.1252 334096.7968 325115.062 322371.4864 330282.5323 348078.1322 337216.7952 352611.4317 372958.7522 341924.3056 338110.2725 329119.0594 327072.4265 352460.9281 339817.646 343674.9833 333924.3904 340750.5422 344993.1521 323713.2564 333769.3967 326178.2555 305511.7071 342748.0234 331404.4534 352718.7164 334638.4359 Methanandamide 40332.92769 20465.79335 10774.97943 20502.75433 20618.41082 27511.77519 66675.50076 101569.6155 578606.4626 737701.394 397808.3722 255388.1436 487437.1848 521094.5267 455609.16 1049860.402 367998.7466 494077.8156 51006.22693 27881.16848 46412.05471 643893.6087 56161.11756 915545.4312 49608.09442 809913.3863 581722.4894 614488.4372 343802.9074 Methoprene Acid 12314.65515 112070.7585 24416.26004 146609.0561 189361.4601 202653.5878 273251.6086 65980.66893 78180.45725 233696.9562 118256.5237 527632.3405 142988.3569 59554.45133 26676.11782 47201.97773 64436.38323 380986.0777 135911.6769 131713.0284 124787.3698 Mead Ethanolamide 282228.6041 216040.2868 148649.5953 85567.32844 898972.2713 316061.4494 210686.9103 437789.9531 192601.5107 48316.40059 115669.7105 130626.512 91159.74477 123811.6624 103498.1907 176853.9412 165813.3739 134602.3591 93053.37285 64592.07669 42958.99393 154637.0153 142865.232 148295.8333 272787.1045 175108.58 600287.1208 265987.1188 138823.4672 284756.0666 123941.4668 Misoprostol 25270.10801 40414.05216 53482.35834 43278.58742 49525.54556 26819.42056 26518.62494 66129.86364 122440.3937 196156.8619 234659.6747 241286.9704 312669.9234 193856.9751 296227.4438 131470.9278 981580.8313 88208.83583 127831.9325 95282.61286 147052.9153 188880.1674 484640.1396 286.2362@1.19 14735.99969 14735.99969 14735.99969 14735.99969 14735.99969 14735.99969 14735.99969 14735.99969 14735.99969 14735.99969 1547235.24 1887610.563 1801520.239 1593197.071 1561549.638 1457797.762 1680013.447 1655690.185 1553874.564 1853914.637 1131976.362 1515191.292 1686055.755 1687269.311 1557660.513 2256311.148 332.2743@1.29 5317.802294 6539.095284 6143.173444 2060.746391 32029.17423 33781.40474 14654.1855 13041.21278 6388.452246 13495.99205 2106473.041 2014229.417 2189935.409 2342309.949 1680866.565 1958460.528 2141503.405 1875804.291 1671722.461 1928780.536 4832.796361 3676.842862 8890.486436 1194954.177 14357.1312 1423180.822 10431.88952 1910984.793 1737324.638 1853410.9 2382281.73 304.2446@1.31 4185.66092 4185.66092 4185.66092 4185.66092 4185.66092 4185.66092 4185.66092 4185.66092 4185.66092 4185.66092 877935.7234 886148.9222 938341.2202 751863.0123 887890.7828 912757.7821 708818.1434 815214.4994 715753.889 12392.62228 8371.32184 505083.8361 547203.6831 729342.9303 610381.7419 810315.7227 1165981.553 130.1018@1.23 102720.8983 106421.942 79301.21172 31101.18382 73753.21978 35682.6309 101661.7251 8748.101976 34076.49663 577758.9622 525383.2229 663498.2603 615966.4268 471646.897 498007.3088 553540.1795 463629.729 487245.3839 511200.8338 82707.86031 14835.61081 30665.64684 38999.16711 301750.9247 21264.88411 397220.562 611849.6288 437579.4336 512658.8151 616589.0155 376.3012@1.39 122412.9481 122412.9481 122412.9481 122412.9481 122412.9481 122412.9481 122412.9481 122412.9481 122412.9481 122412.9481 661826.6333 545137.2804 484801.1352 515083.5697 538512.8526 750271.5079 592725.081 438708.4477 579363.5769 774041.5688 244825.8963 301146.5452 520167.6461 405599.0706 579360.8054 665030.1362 124.0523@1.27 4876.699662 4876.699662 4876.699662 4876.699662 4876.699662 4876.699662 4876.699662 4876.699662 4876.699662 4876.699662 212045.0333 192861.9801 274264.8129 251481.6703 138752.9706 181623.8575 219321.6202 158003.0648 117300.9447 186892.5225 9753.399323 72895.75982 96146.35888 121395.8099 151306.2217 133975.5693 285713.1719 173.1054@3.61 27620.18484 47471.87095 25133.84308 56221.47957 39488.07211 33142.89748 41956.55308 41410.57809 30046.46645 62168.0217 5095196.032 6088557.425 8889806.764 5760231.144 3931188.426 4944759.994 7072454.38 2370232.497 3631446.746 6108239.315 24097.78264 30533.08469 44487.92952 40074.99987 790160.168 34770.04054 1368701.888 36243.93208 3491804.045 2557615.935 3639171.478 9234762.687 337.2592@1.26 55726.43725 51331.84918 99381.34774 72226.23291 845275.9549 730253.44 273166.4431 302096.3748 690809.0747 644164.0721 846386.3532 1173882.339 834111.1062 479366.4687 1322334.039 1765496.345 39855.13218 586561.4454 936694.2489 668313.8681 664956.0768 417.3219@1.11 13317.41055 9662.489438 13331.50821 5246.680833 37288.17664 47617.90348 33202.51783 196116.4606 28023.38387 90916.84144 104848.7626 166296.6712 154195.5757 72410.30539 169680.8823 191278.8044 199762.556 30255.56271 16375.56708 91714.80709 88895.06465 107691.7044 220482.2375 84638.0148 177676.6185 180.0652@1.61 428138.294 116662.4777 175857.9689 2019002.811 420794.6676 532731.2944 50847.97964 737307.0215 613932.5012 93850.9961 170561.0277 33472.54398 64208.67632 1565.071095 723.8828824 41053.61067 39989.06513 30556.30573 5267.388839 13400.17344 338955.9043 523518.7106 219401.432 222853.1806 181914.6238 246766.2168 170403.1885 9868.968234 110447.02 88303.11243 159002.7404 73102.86031 316.2073@1.67 2048.193408 4399.405324 5136.077462 4615.297492 8175.255456 3086.888048 3363.653899 4371.043602 13762.53954 695176.2223 585004.8831 956105.3239 979110.0518 550689.2586 795693.2852 898094.8707 554724.0085 8330711.084 596730.9355 6552.474244 4911.546808 9486.444265 244460.5568 8173.527892 346190.3824 4453.282157 417308.5417 483617.8122 417012.5507 954485.7508 281.1124@2.18 212358.4604 90507.73439 179062.4689 139857.7387 110998.4518 33379.2967 26037.27411 78945.17038 379466.4107 43164.0288 562782.1113 110489.8859 387274.1354 320264.3603 113389.5094 189329.7707 155828.5554 155559.3826 76163.00696 108074.3329 146785.4095 114716.0319 550069.4878 181939.6738 246351.6922 265213.455 235593.4331 59947.31183 143522.7103 118609.526 493687.7831 163526.6381 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Mass RT CAS ID KEGG Alanine C3H7NO2 89.0475 7.38 56-41-7 C00041 Asparagine C4H8N2O3 132.0566 7.54 70-47-3 C00152 Aspartic Acid C4H7NO4 133.0376 6.95 56-84-8 C00049 Glutamine C5H10N2O3 146.0696 7.68 56-85-9 C00064 N-Acetylaspartic Acid C6H9NO5 175.0484 6.27 997-55-7 C01042 Urea CH4N2O 60.0317 2.02 57-13-6 C00086 Ornithine C5H12N2O2 132.09 16.82 70-26-8 C00077 4-Acetamidobutanoic Acid C6H11NO3 145.0741 7.17 3025-96-5 C02946 Citrulline C6H13N3O3 175.0989 7.65 372-75-8 C00327 Argininosuccinic Acid C10H18N4O6 290.1228 8.38 2387-71-5 C03406 Proline Betaine C7H13NO2 143.0952 9.25 471-87-4 C10172 Methionine C5H11NO2S 149.0512 5.79 63-68-3 C00073 5'-Methylthioadenosine (MTA) C11H15N5O3S 297.0902 1.76 2457-80-9 C00170 Choline C5H13NO 103.1003 21.09 62-49-7 C00114 Serine C3H7NO3 105.0426 7.27 56-45-1 C00065 Guanidinoacetic Acid C3H7N3O2 117.0536 7.47 352-97-6 C00581 Betaine C5H11NO2 117.0796 8.98 107-43-7 C00719 Threonine C4H9NO3 119.0584 6.93 72-19-5 C00188 Creatine C4H9N3O2 131.07 8.26 57-00-1 C00300 4-Imidazoleacetic Acid C5H6N2O2 126.0432 7.2 645-65-8 C02835 Urocanic Acid C6H6N2O2 138.0432 4.88 104-98-3 C00785 Histidine C6H9N3O2 155.0697 9.25 71-00-1 C00135 3-Methylhistidine C7H11N3O2 169.0853 10.81 368-16-1 C01152 Phenylalanine C9H11NO2 165.0796 5.39 63-91-2 C00079 Hippuric Acid C9H9NO3 179.0592 1.82 495-69-2 C01586 2-Phenethylamine C8H11N 121.0892 8.07 64-04-0 C05332 Phenylacetic Acid C8H8O2 136.0526 1.51 103-82-2 C07086 Tryptophan C11H12N2O2 204.0902 5.19 73-22-3 C00078 N-Acetylserotonin C12H14N2O2 218.1044 1.65 1210-83-9 C00978 Salsolinol C10H13NO2 179.0955 8.37 27740-96-1 C09642 4-Hydroxyphenylpyruvic Acid C9H8O4 180.0462 2.95 156-39-8 C01179 Tyrosine C9H11NO3 181.0741 5.54 60-18-4 C00082 Normetanephrine C9H13NO3 183.0895 7.57 97-31-4 C05589 Valine C5H11NO2 117.0791 6.49 72-18-4 C00183 Spermidine C7H19N3 145.1601 21.01 124-20-9 C00315 AcetyCoA C23H38N7O17P3S 809.1246 8.05 72-89-9 C00024 Sedoheptulose 7-Phosphate C7H15O10P 290.042 8.09 2646-35-7 C05382 Adenine C5H5N5 135.0546 3.21 73-24-5 C00147 Hypoxanthine C5H4N4O 136.039 2.32 68-94-0 C00262 Guanine C5H5N5O 151.0475 5.8 73-40-5 C00242 Allantoin C4H6N4O3 158.0443 1.67 97-59-6 C01551 5'-Deoxyadenosine C10H13N5O3 251.1002 2.25 4754-39-6 C05198 Adenosine C10H13N5O4 267.0977 2.44 58-61-7 C00212 2'-O-Methylinosine C11H14N4O5 282.0974 2.29 3881-21-8 0 AIR C8H14N3O7P 295.0548 7.9 C03373 AICA riboside C9H14N4O5 258.0981 2.32 0 Adp-Ribose C15H23N5O14P2 559.079 7.61 20762-30-5 C00301 Cytosine C4H5N3O 111.0434 3.98 71-30-7 C00380 Uracil C4H4N2O2 112.0274 1.63 66-22-8 C00106 "5,6-Dihydrouracil" C4H6N2O2 114.0431 1.79 504-07-4 C00429 Cytidine C9H13N3O5 243.0856 4.16 65-46-3 C00475 3-Aminoisobutyric Acid C4H9NO2 103.0635 7.94 1492-24-6 CTP C9H16N3O14P3 482.9741 8.31 65-47-4 C00063 1-Methylguanine C6H7N5O 165.0657 3.45 938-85-2 C04152 Ribothymidine C10H14N2O6 258.0858 7.22 1463-10-1 C16744 3-Methyladenosine C11H15N5O4 281.1124 2.18 10300-22-8 0 1-Methyladenosine C11H15N5O4 281.1124 2.18 15763-06-1 C02494 UDP-Glucose C15H24N2O17P2 566.0649 8.1 133-89-1 C00029 GDP-Glucose C16H25N5O16P2 605.0804 7.93 5750-57-2 C00394 UDP-N-acetygalactosamine C17H27N3O17P2 607.0884 7.78 108320-87-2 C00203 Nicotinamide C6H6N2O 122.0479 1.76 98-92-0 C00153 Trigonelline/N-Methylnicotinate C7H7NO2 137.048 9 535-83-1 C01004 Nicotinamide N-Oxide C6H6N2O2 138.0433 2.37 1986-81-8 0 "2,3-Pyridinedicarboxylic Acid/Quinolinic Acid" C7H5NO4 167.0251 7.37 89-00-9 C03722 Nicotinamide Mononucleotide C11H15N2O8P 334.0613 14.49 1094-61-7 C00455 1-Methylnicotinamide C7H8N2O 136.0638 21.12 6456-44-6 C02918 N1-Methy2-Pyridone-5-Carboxamide(2-PY) C7H8N2O2 152.059 2.5 701-44-0 C05842 5-Oxo-Proline C5H7NO3 129.0432 4.77 98-79-3 C01879 GSH C10H17N3O6S 307.0805 7.96 70-18-8 C00051 GSSG C20H32N6O12S2 612.1685 8.09 27025-41-8 C00127 Riboflavin/Vit B2 C17H20N4O6 376.1399 2.07 83-88-5 C00255 Flavin Adenine Dinucleotide (Fad) C27H33N9O15P2 785.1576 8.06 146-14-5 C00016 Pyridoxine C8H11NO3 169.0769 5.16 65-23-6 C00314 Phylloquinone? C31H46O2 450.3479 1.11 84-80-0 C02059 Ergocalciferol (Vit D2) C28H44O 396.3331 1.18 50-14-6 C05441 Folic Acid C19H19N7O6 441.1322 8.07 59-30-3 C00504 Stachyose Hydrate C24H42O21 666.2028 8.24 10094-58-3 C01613 Deoxycorticosterone Acetate C23H32O4 372.2255 1.13 C14554 Desmosterol C27H44O 384.3353 1.2 56-47-3 C01802 Chenodeoxycholate C24H40O4 392.2896 1.06 474-25-9 C02528 25-Hydroxycholesterol C27H46O2 402.3477 1.33 2140-46-7 C15519 Deoxycarnitine C7H15NO2 145.1104 15.63 407-64-7 C01181 Carnitine C7H15NO3 161.1058 12.41 541-15-1 C00318 Acetylcarnitine C9H17NO4 203.1163 11.87 3040-38-8 C02571 Propionylcarnitine C10H19NO4 217.1316 10.98 20064-19-1 C03017 Butyrylcarnitine C11H21NO4 231.1473 10.2 25576-40-6 C02862 Valerylcarnitine C12H23NO4 245.1627 9.6 0 Hexanoylcarnitine C13H25NO4 259.1785 9.04 0 Octanoylcarnitine C15H29NO4 287.2105 8.44 25243-95-2 C02838 Valeric Acid C5H10O2 102.0704 1.26 109-52-4 C00803 Caproic Acid C6H12O2 116.0862 1.24 142-62-1 C01585 Capric Acid C10H20O2 172.1483 1.24 334-48-5 C01571 Myristic Acid C14H28O2 228.211 1.18 544-63-8 C06424 Palmitoleic Acid C16H30O2 254.2307 1.7 373-49-9 C08362 Palmitic Acid C16H32O2 256.2432 1.15 57-10-3 C00249 Gamma-Linolenic Acid C18H30O2 278.2242 1.51 506-26-3 C06426 Retinoic Acid C20H28O2 300.2143 1.19 302-79-4 C00777 Docosahexaenoic Acid C22H32O2 328.2372 1.39 6217-54-5 C06429 Arachidic Acid C20H40O2 312.3039 1.11 506-30-9 C06425 2-Linoleoyl Glycerol C21H38O4 354.2737 1.07 3443-82-1 0 Docosatrienoic Acid (22:3 N-3) C22H38O2 334.283 1.32 28845-86-5 C16534 Eicosapentaenoic Acid (20:5 N-3) C20H30O2 302.2294 1.24 10417-94-4 C06428 Eicosadienoic Acid (20:2 N-6) C20H36O2 308.2763 1.32 2091-39-6 C16525 Eicosatrienoic Acid (20:3 N-3) C20H34O2 306.2552 1.39 2091-27-2 C16522 Alpha-Linolenic Acid (18:3 N-3) C18H30O2 278.2253 1.15 463-40-1 C06427 Dihomo-Gamma-Linolenic Acid C20H34O2 306.2552 1.39 1783-84-2 C03242 Mead Acid (20:3 N-9) C20H34O2 306.2552 1.39 20590-32-3 0 Stearidonic Acid C18H28O2 276.209 1.18 20290-75-9 C16300 9 Retinoic Acid C20H28O2 300.2053 1.52 05300-03-8 C15493 13 Retinoic Acid C20H28O2 300.2092 1.17 4759-48-2 D00348 Altrans Retinal C20H28O 284.2177 1.22 116-31-4 C00376 11-Dodecenoic Acid C12H22O2 198.1647 1.27 65423-25-8 0 8(Z)-Eicosenoic Acid C20H38O2 310.2928 1.29 76261-96-6 0 "12(Z),15(Z)-Heneicosadienoic Acid" C21H38O2 322.2851 1.1 0 12-Tridecenoic Acid C13H24O2 212.1836 1.79 6006-06-0 0 9(E)-Tetradecenoic Acid C14H26O2 226.1993 1.93 0 10(E)-Heptadecenoic Acid C17H32O2 268.2461 1.71 126761-43-1 0 (11E)-Octadecenoic acid C18H34O2 282.2619 1.43 506-17-2 0 "10(Z),13(Z)-Nonadecadienoic Acid" C19H34O2 294.2539 1.11 0 "5,8,11-Eicosatriynoic Acid" C20H28O2 300.2053 1.52 13488-22-7 0 "5(Z), 8(Z)-Eicosadienoic Acid" C20H36O2 308.2765 1.32 0 11(E)-Eicosenoic Acid C20H38O2 310.2924 1.3 69119-90-0 C16526 10(Z)-Heptadecenoic Acid C17H32O2 268.2461 1.71 29743-97-3 0 1-Myristoylglycerol C17H34O4 302.2444 1.1 75685-84-6 0 "1,3-Dipalmitoylglycerol" C35H68O5 568.5168 1.06 30334-71-5 0 1-Hexadecy2-Arachidonoyglycerol C39H70O4 602.5256 1.19 0 LysoPE(18:2) C23H44NO7P 477.2936 6.49 0 PC(34:2) C42H80NO8P 757.5594 7.35 8002-43-5 C00157 Lyso-PAF C16 C24H52NO6P 481.3538 6.78 52691-62-0 0 ArachidonoyPAF C44H82NO7P 767.5822 7.35 86288-11-1 C8 Ceramide C26H51NO3 425.3864 1.12 74713-59-0 0 C2 Dihydroceramide C20H41NO3 343.3086 1.17 13031-64-6 0 Retinyl Palmitate C36H60O2 524.4587 1.04 79-81-2 C02588 Geranyl Pyrophosphate C10H20O7P2 314.0737 1.8 763-10-0 C00341 Cortisone C21H28O5 360.1927 1.18 53-06-5 C00762 Lanosterol C30H50O 426.3808 1.17 79-63-0 C01724 Cholesteryl Palmitic Acid C43H76O2 624.5951 1.12 601-34-3 C11251 Squalene C30H50 410.3865 1.14 111-02-4 C00751 Cholesteryl Acetate C29H48O2 428.3622 1.11 604-35-3 C02530 "Anandamide (20:3,N-6)" C22H39NO2 349.2975 1.15 150314-34-4 C13828 "Anandamide (18:2,N-6)" C20H37NO2 323.2826 1.12 68171-52-8 0 "Anandamide (20:4, N-6)" C22H37NO2 347.2814 1.17 94421-68-8 C11695 Oleoyl Ethanolamide C20H39NO2 325.2976 1.12 111-58-0 0 Palmitoyl Ethanolamide C18H37NO2 299.2818 1.16 544-31-0 C16512 Palmitoyl Dopamine C24H41NO3 391.3069 1.12 136181-87-8 0 Noladin C23H40O3 364.308 1.41 222723-55-9 0 Oleamide C18H35NO 281.2737 1.09 301-02-0 C19670 5-Aminolevulinic Acid C5H9NO3 131.0585 11.1 106-60-5 C00430 Bilirubin C33H36N4O6 584.2615 1.08 635-65-4 C00486 Caffeine C8H10N4O2 194.082 1.49 58-08-2 C07481 Theobromine C7H8N4O2 180.0655 1.61 83-67-0 C07480 Hydroxycotinine C10H12N2O2 192.0906 2.65 34834-67-8 0 "2,6-Diaminopimelic Acid" C7H14N2O4 190.096 9.65 583-93-7 C00666 1-Aminocyclopropanecarboxylic Acid C4H7NO2 101.0476 6.94 22059-21-8 C01234 Hydrocinnamic Acid C9H10O2 150.0678 1.42 501-52-0 C05629 Nonanoic Acid C9H18O2 158.133 1.24 112-05-0 C01601 Trimyristin C45H86O6 722.6344 1.14 555-45-3 0 Nervonic Acid C24H46O2 366.35 1.89 506-37-6 C08323 2-Pyridylacetic Acid C7H7NO2 137.0479 6.79 13115-43-0 0 2-Aminoisobutyric Acid C4H9NO2 103.0634 6.95 62-57-7 C03665 2-Acetamido-2-Deoxy-Beta-Glucosylamine C8H16N2O5 220.109 8.29 4229-38-3 C01239 Methanandamide C23H39NO2 361.2963 1.37 157182-49-5 0 Methoprene Acid C16H28O3 268.2061 1.21 53092-52-7 0 Mead Ethanolamide C22H39NO2 349.2975 1.15 169232-04-6 0 Misoprostol C21H36O5 368.2558 1.28 59122-46-2 C07227 286.2362@1.19 C20H30O 286.2362 1.19 332.2743@1.29 C22H36O2 332.2743 1.29 28874-58-0 304.2446@1.31 C20H32O2 304.2446 1.31 130.1018@1.23 C7H14O2 130.1018 1.23 376.3012@1.39 C24H40O3 376.3012 1.39 124.0523@1.27 C7H8O2 124.0523 1.27 173.1054@3.61 C8H15NO3 173.1054 3.61 1188-21-2 337.2592@1.26 C20H35NO3 337.2592 1.26 417.3219@1.11 C26H43NO3 417.3219 1.11 180.0652@1.61 C6H12O6 180.0652 1.61 316.2073@1.67 C20H28O3 316.2073 1.67 281.1124@2.18 C11H15N5O4 281.1124 2.18 METABOLITES_END #END