#METABOLOMICS WORKBENCH jparchem_20230701_102055 DATATRACK_ID:4133 STUDY_ID:ST002797 ANALYSIS_ID:AN004551 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 NEGATIVE 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 Glutamic Acid 1091122.202 274233.0017 382647.3739 427726.7804 288653.4499 662105.5443 239976.2158 472625.5302 334115.2768 260618.3829 1027122.43 597175.9484 351370.4635 471594.9452 1260357.08 503212.2619 488556.3936 440205.1047 313917.685 774677.9443 439061.9687 365004.6988 325036.8556 252634.4783 247126.7379 277964.4492 276604.7891 215583.3524 211829.207 221095.8764 669289.6126 400900.9301 Creatinine 244987.2897 144658.8902 155789.7256 249851.5441 121330.011 180085.2355 132923.4308 174291.9543 109080.56 151272.4633 291737.4528 136064.5596 267412.9162 339568.2598 169552.0763 160131.5489 255503.2616 135268.8404 231488.1253 137703.0695 87940.97026 129149.6942 190552.3711 131264.6714 210128.1606 120189.1616 175830.5051 48534.27855 163161.2147 139438.8317 324149.3202 198706.684 Proline 3358746.42 589170.9964 889988.8274 1035452.483 751478.6722 1065424.812 538150.2458 632405.17 577659.0489 767415.7897 876906.508 1584070.509 1251253.578 888528.4101 1150525.678 765416.6725 1144058.1 647574.3056 1117818.106 1603682.472 664152.1731 476575.03 704811.8184 485798.5711 801768.5503 569100.0406 825978.4953 451348.6514 1388466.495 960844.3881 1586392.281 1014562.05 N-Formylmethionine 228546.4451 48751.9214 58972.75236 1738.039968 79348.45827 45073.72768 4309.137432 30084.04988 155066.5311 176261.255 175911.5976 150726.7879 130946.5898 117674.6862 159180.3134 95047.28198 165801.3017 147068.9424 19914.04771 6050.539101 188053.564 177700.1463 1960.22652 184730.9763 125383.9438 144733.7751 137913.3811 2-Hydroxybutyric acid 1192816.964 1107370.449 2066569.263 1579299.793 1248866.538 2203404.842 1258779.894 1956483.803 1079547.037 1458269.611 1683509.007 1109176.324 1736469.59 1499140.169 782059.2739 1140967.207 685707.6316 1792160.657 923947.5051 856311.9184 1185145.529 541578.4266 1023989.698 951385.7532 1243628.668 923249.7332 1306628.309 841636.6339 698532.3334 1038478.74 757138.7051 555653.8091 Methylglyoxal? 155341.8357 43596.40048 63728.87113 76201.66326 51184.71818 81412.89332 24399.30047 42038.27371 33925.18581 73784.77547 85268.00159 111954.7164 93202.43421 69696.15505 82862.97043 74253.33234 104882.1192 66208.36109 83694.48681 199460.7324 67943.57074 26635.02202 46419.64918 40560.22023 59378.13472 26437.7252 90265.79918 46769.0741 115175.9119 104126.9391 113764.9711 121244.1466 5-Aminopentanoate 1805256.165 193097.6775 522692.6444 416489.3762 297896.157 386124.8267 289104.0706 377188.9355 138471.2724 242201.9904 326236.4679 424641.0608 433853.4451 234279.9077 335344.006 252593.2409 347984.1788 208926.2078 556011.3055 312730.1587 107296.4448 64668.97708 188558.6258 70947.20832 249314.698 117848.5574 224429.4068 76175.58792 223361.2156 185079.0806 603446.0967 146034.9826 Pipecolinic Acid 312289.3213 20025.68378 121070.6342 47128.68233 39765.02366 68868.06843 24417.47296 30327.79711 22064.16676 27246.23791 59767.72194 129123.6578 96897.35603 142140.1938 180245.3346 111059.7644 95292.55109 120235.3499 94634.0336 85527.87087 17932.58584 23855.764 48305.30974 19651.07551 57980.31143 37861.42117 121193.6816 9993.05998 85682.80453 44570.3109 158401.4212 77392.52194 Glutaric Acid 617689.8585 260347.0843 212090.2319 387698.9489 228285.0184 425676.7844 148508.548 157130.5452 136634.7 249069.247 119316.668 270295.9889 169035.4625 156473.2866 245099.2889 214946.5365 185596.5762 86827.96696 123977.8471 272533.0239 162253.1449 134502.2385 146109.5828 126719.1268 132240.4029 169745.7987 141626.7321 150755.7334 159191.0736 143224.16 247935.7112 95947.10775 Lysine 1237677.904 203482.601 333201.0644 364516.6211 252457.2423 356181.2206 178084.8175 295299.6221 190559.8404 233069.9329 483499.3051 528981.379 304527.5828 374428.9049 583385.4374 416537.6203 382690.9477 441330.6122 254740.3278 541368.471 253901.9855 221800.0042 236688.9811 181433.0987 187788.1023 322357.7908 257859.7511 180636.927 219485.3121 205297.3681 481027.6371 241620.596 Phenylpyruvic Acid 197101.0156 68637.48651 92826.29997 5759.878588 65160.00359 6203.286241 29233.97926 1753.958769 60744.23736 21669.35721 29799.17184 15041.73552 30552.33152 6695.476435 13754.60192 12285.5211 6304.819378 20389.7535 6662.256895 7280.59819 36916.03685 24512.49988 87932.78312 40667.98035 61149.56221 3454.597048 20249.46086 18936.60754 23919.03319 1366.82371 Melilotate 119318.5181 63945.63963 94327.08591 176795.1791 91091.99024 69602.13712 74171.39652 73093.43451 78969.65094 67940.60756 118052.2199 60657.92511 108101.0349 139762.6469 43847.84137 84791.44184 102326.7119 52398.40812 93048.28567 82212.32015 81615.62687 120701.6028 58862.05937 121533.8997 85170.7486 78875.95275 56919.72558 59955.57023 75047.86054 45079.95039 81754.9104 62377.20013 Phenylacetylglycine 22492.72224 41747.3702 74019.13684 46203.4595 37247.49812 29609.12173 33928.89297 7021.960968 22563.94032 42719.98935 17357.05533 1137.355207 12260.68386 4439.472473 21938.21591 1822.166035 1802.342437 31715.7646 2066.062475 32764.78114 13009.45734 6361.787149 59025.15657 27155.20895 N-Acetylphenylalanine 108780.5024 5423.757502 34851.75619 82387.15488 34965.25455 63781.81914 66767.43335 104934.3191 95039.02663 105958.2756 37023.88386 63242.81523 36374.38195 59192.95815 34404.99427 1880.516217 84161.38626 50988.96011 43226.57314 26792.96989 85812.91915 94100.08883 2-Hydroxyphenylacetic Acid 58388.14037 66197.53216 73164.45799 52379.27052 34091.16481 88576.61984 44018.79931 46971.72927 30973.43507 39774.27466 95302.43259 30895.98924 42878.74389 46887.68922 33826.64482 28821.91836 40723.97479 27486.8055 168898.329 45945.71434 44947.79633 57405.49109 52835.15729 70502.8304 74238.68717 42160.09677 60910.54329 52289.11965 24104.75161 23844.02262 123848.4151 38960.96299 Indole 49795.19083 30937.53378 39765.7525 14083.86198 12334.42269 10563.43278 6721.526817 2987.236453 7388.205294 22381.59126 12728.50729 1676.785818 14364.37127 1082.447613 4282.469102 7591.48801 4479.982536 4523.017515 8059.414608 2936.637939 1941.583474 13355.1611 2833.057508 18733.54083 2106.10273 3-Hydroxyanthranilic Acid 17628.43883 6858.717457 16217.02096 1645.081066 25745.20811 27308.18304 2499.917306 34653.76793 3564.401151 5792.329793 19229.95373 11222.20621 36550.5836 1853.433478 2168.063641 32655.1761 36940.37778 12923.45118 66713.76251 6030.46421 Indole-3-Acetamide 71045.45247 1754.608881 6372.92363 32748.88591 54727.07724 21093.6013 51255.56478 44221.8113 76287.92409 710091.2561 853143.1874 1677136.282 899887.3083 692297.93 1150406.297 1803312.024 389670.4112 605014.5147 656408.4752 1751.239379 7525.528573 1272.181512 5715.339695 102976.7392 23556.36424 160867.9366 69645.91712 373435.954 315274.5799 455865.5893 1081323.219 Kynurenic Acid 2481687.786 558117.2939 1961563.623 1232782.643 441551.3968 2054031.766 353338.5113 1452146.771 606851.1813 1545144.996 1511899.224 759532.1509 686042.5712 2083273.19 790040.906 902587.0256 1178024.76 836963.9635 947332.2332 672919.8427 429212.7239 264352.3701 437143.8051 436553.8692 1098280.727 505711.6126 826920.2527 345621.2665 570675.7572 687706.209 1816608.248 468543.1612 5-Hydroxyindoleacetic Acid 657015.376 31024.48849 140676.5614 162237.0819 7516.644859 260051.5865 20216.44127 149759.2288 32821.54475 77502.26569 234377.6917 371882.0683 171337.1118 262544.2843 216999.58 159739.6515 162687.5992 167467.756 155441.2167 202835.8373 20043.28347 4668.938664 97712.69171 32311.91885 175702.6684 21439.64496 216424.1569 36423.05929 175424.9846 226244.3092 292519.3911 229362.173 Indoxyl Sulfate 970888.6913 428796.9788 707390.8401 762818.5373 1560007.116 903462.7034 1699433.607 1341957.461 1232862.234 245565.1276 1164474.49 392067.027 933934.2645 551626.7812 262291.0745 424538.6073 144981.9139 200079.0249 528584.8445 191243.9214 781707.0167 1138650.877 676393.083 937892.5478 537941.9684 558812.4619 524429.7024 447678.761 317138.8275 202307.1727 808375.8786 250065.1957 3-Hydroxyphenylacetic Acid 57240.62003 66671.10188 66846.33286 52127.12179 33927.05325 86823.86365 44333.70486 47307.75975 31195.01555 40058.81536 95114.79361 30288.78073 44671.97302 46661.97643 35842.00951 29028.10713 41015.30954 27683.44302 165860.1392 46274.40483 44064.42327 56277.28307 52580.81397 70163.43661 74769.78241 42461.70538 61346.29049 52663.19015 24277.1943 24014.60008 126465.8449 39239.68535 Gentisic Acid 78808.11236 44705.67622 74592.21346 26571.72068 18899.29242 18945.79642 20424.78642 8043.063917 27601.76066 14184.2797 24280.16423 53107.89869 13446.85754 20590.4171 7161.236329 35962.81943 6282.508197 11182.271 Homovanillic Acid 15925063.74 539003.3267 4631007.103 6529784.207 808041.1367 5185397.777 837638.5934 3098039.175 733815.7019 4189616.279 2292409.852 3133241.06 1731736.087 2797771.243 1276522.736 1681028.863 1475969.628 1328892.627 953615.3458 1424488.604 1238846.74 430332.2177 2957776.803 2061644.45 6881141.697 2848897.88 5858268.853 684703.5301 2218118.57 1960749.707 2388664.681 888111.6188 4-Hydroxyphenyllactate 15805509.66 523651.3941 4617972.233 6503881.847 797494.2825 5155589.744 822829.5412 3080650.394 728140.1676 4077474.391 2316271.334 3148528.647 1750410.897 2838294.223 1271443.498 1693313.818 1508651.435 1332050.357 924403.8446 1431249.019 1234377.863 428350.4314 2945839.354 2052544.413 6873363.142 2826242.617 5860445.473 677244.8513 2222996.453 1966493.007 2434426.835 904867.4953 4-Hydroxy-3-Methoxyphenylglycol 93595.31126 57523.7251 74644.61129 49971.42867 21874.29675 51289.4793 23647.087 44061.48445 26675.4328 71822.53869 10547.60222 20200.48343 13900.42029 21445.37998 20042.92171 21392.0295 19395.76511 15117.50269 25144.58017 17584.23609 39824.02516 29763.31967 29751.73137 35982.59285 19312.1023 33828.03899 15910.26717 61975.06848 19264.07697 14604.07337 29090.10348 17447.74313 Vanillylmandelic Acid 183716.4096 60598.83198 85603.60236 93347.83371 69095.89708 142419.086 59389.46719 69744.40697 53083.91789 94104.34403 45818.24882 84137.90148 25961.00115 70196.76598 48257.49977 33648.22197 68630.14314 23157.16211 61714.26789 43491.4192 50340.7749 56509.00179 63620.56478 77668.76398 83411.91444 74579.60329 76276.51891 56226.70444 30972.62055 23661.86397 92151.91511 39668.60978 Methylmalonic Acid 390693.3824 741142.9273 863075.5087 76637.23293 57809.96955 543771.8222 199947.1801 737496.2035 65564.0179 242453.31 19360.18472 37526.03264 14785.92339 38949.23636 9946.520819 6049.29393 34310.91071 54911.74123 10902.67874 37002.11532 31360.39885 15394.72752 12116.45725 25929.58016 60295.76673 59396.31306 48394.44525 16343.01399 269005.7983 89395.93321 89300.60935 9975.384774 3-Hydroxymethylglutaric Acid 39609.09192 27152.06084 36321.32742 41361.33056 109027.1942 44130.97873 34387.94464 36289.75554 93703.44001 18907.90244 40873.34388 55705.93405 73099.74299 68986.67035 50281.66652 55342.11318 103340.1176 41201.92154 69332.23825 69637.7596 45706.46456 29659.39668 99202.67584 47492.53475 50605.29 42107.24811 45107.72807 30678.84557 28491.288 60807.06851 28223.92428 36514.19059 Citraconic Acid 12350326.36 3590942.996 7829001.479 3963908.968 1061344.479 2731293.553 2157111.573 2707506.879 1375449.598 5076222.936 89168.00962 193159.5278 99122.50236 172300.6529 139530.5455 144495.2338 105070.1927 182175.0184 146299.9847 113723.9464 212613.2073 155588.1403 148127.2953 169339.0288 88695.92941 207084.0614 114341.2523 217799.8516 2754238.342 1736678.866 199796.4112 78459.15033 3-Methy2-Oxopentanoic Acid 1765532.185 1006538.592 2717110.095 1654003.969 1514797.206 1230527.259 1344284.632 1538779.256 649468.4027 1597568.109 1448132.68 799881.3019 1319528.131 714639.3575 456595.0727 278904.8294 718218.8543 731203.5702 840910.1861 507144.1932 561077.375 829753.6925 457756.3163 620352.0846 937066.5892 440912.0395 451743.6062 323742.2564 604607.1339 655066.923 1265810.926 353207.6525 Ketoleucine 1804824.049 986139.7598 2732947.307 1677009.102 1519402.92 1240486.334 1374951.032 1544463.8 647569.9581 1612507.303 1456518.091 808875.3502 1250275.41 716205.6546 463607.1832 279954.7523 723027.6156 736923.764 840424.2075 507845.1183 567266.4728 830571.7585 465319.3858 623234.327 948486.2149 446766.6413 456600.3628 322295.6443 611605.3148 659627.4968 1203349.344 354792.8229 Leucine 1049476.174 163823.4457 626012.0773 441788.2522 319046.8665 305539.6476 331815.8541 388655.0687 135208.4945 280889.2434 494813.429 351749.5101 596975.1996 360256.352 341957.2947 258200.7875 445561.8569 284676.5433 490203.244 308089.7509 124543.5398 93681.52932 178593.3213 101206.7806 371011.6213 132039.1671 211168.8422 80227.77985 221021.5835 224029.5506 554599.1675 198848.4863 Isoleucine 434988.7638 68709.2314 248448.8768 168270.1214 128099.2737 133913.4399 129241.5062 175498.6061 50914.74942 103485.799 171385.2153 147925.501 224172.9829 123859.7346 123450.6124 92057.78207 171235.1792 112470.5712 204719.3474 124703.181 46827.62751 28573.19053 66621.71208 35256.27043 133469.7531 37503.66895 77371.38919 26117.843 101407.9729 95419.75228 201859.5339 85504.47547 N-Acetylmethionine 645679.1557 7771.972676 109123.1268 67664.1785 178997.1989 95585.7242 52696.13739 202141.629 315713.0592 134347.0343 202094.4794 182405.9716 133579.9179 175453.794 140788.4056 167017.2357 186289.3882 75811.04592 6367.128057 160833.7554 3747.021992 197149.4417 188658.9695 218674.9285 241170.2976 180414.9044 Glycosylthreonine 59113.8338 12543.88589 2153.117413 1800.980986 4603.70042 2475867.413 2016138.612 2813836.107 2669527.572 1906081.121 2363615.674 2880832.482 2012088.798 1368528.217 2202732.756 1973.621636 1051282.731 1268128.853 2053.951041 1694006.789 1775997.763 1828940.234 2569595.07 Glycosylcysteine? 1868266.049 1868266.049 1868266.049 1868266.049 1868266.049 1868266.049 1868266.049 1868266.049 1868266.049 1868266.049 615881.6654 416368.4016 531636.425 280913.5374 610062.3621 456069.2197 685193.4992 269814.6864 454724.2223 604962.9092 20380.82336 115752.5699 318595.3905 134748.6858 408114.1847 388803.7484 Glycosylaspartic Acid 789356.5739 757787.3885 708320.3156 667094.709 648915.2317 678917.8523 232357.6725 551511.5565 633626.1356 759734.5295 705290.7363 684265.7567 776304.0586 721314.2494 683144.9114 655390.3541 689892.6727 680205.283 650591.1343 550707.2621 712209.6576 612369.0906 669289.9569 634134.1464 692058.9039 663196.0616 610191.5754 721721.4442 603350.8335 628986.0554 700923.5217 820470.3815 Glycosylarginine 385955.6154 101174.168 269671.2887 97915.66671 25490.3622 271478.9261 126511.3625 238835.5805 45425.65408 199484.7371 58588.73665 21246.37669 59754.99346 26168.59721 51886.11958 28947.6798 51689.58056 19220.61509 341897.885 35429.36375 7419.381892 19265.90956 1851.753615 2504.075608 56926.23132 46001.42128 15011.43606 29292.45528 19260.86514 29111.64828 21624.77636 34352.65256 Taurine 1304640.606 148380.3859 176230.8288 103010.8772 60459.38643 258036.4964 29908.35041 106577.7344 115358.4114 121998.867 146925.6465 221833.6465 157340.8051 169173.6186 191534.4499 163211.7471 159243.865 82338.47058 154483.3998 266941.0752 108503.1742 25747.29822 108040.2295 51937.2523 69452.38337 76450.80284 149775.5752 98047.82838 180788.5797 152499.85 191879.792 136323.2665 Fumaric Acid 57629.74685 37945.44826 31875.81688 22918.37945 30610.64513 60594.6267 7842.678316 14179.9658 31713.65545 21414.25497 53661.62354 52922.45247 43883.25988 73299.56408 56545.37876 47130.52672 57414.60069 46880.52492 43469.71778 42313.25322 27856.93469 22865.18058 34696.20277 12243.08282 31295.76432 26194.85985 19152.55837 22280.337 28386.80008 22089.77066 48923.10374 41439.2295 Succinic Acid 605884.194 507576.3551 499608.2147 546737.1654 500026.086 603173.5394 551223.1719 524062.6944 466544.9674 518895.6372 543645.1895 610007.8241 533542.5334 616523.5067 560629.0603 603413.7978 552940.4454 570135.505 637073.1668 622143.369 623150.8323 512504.3171 473477.1762 517965.0463 464785.3447 518777.3767 495353.993 475683.9779 524518.9385 564534.2273 791971.4871 526820.4282 Malic Acid 1362935.785 1005130.026 892981.3868 890431.3782 799478.3466 1255082.871 814489.4517 791707.2085 779697.6139 809234.9128 1083364.036 1176625.097 1052231.985 1144683.257 1199592.433 1085742.471 1150776.068 1044666.935 1007525.127 1118986.96 840685.1804 794749.4602 831309.7023 799590.1894 829607.3757 932793.9374 809433.8493 784602.7238 897410.2317 826762.7879 1098014.321 1035368.925 Oxoglutaric Acid 466686.9514 94654.84088 47644.19311 92429.00726 54882.36602 250306.1618 11332.64279 31141.35682 28528.48597 45941.49094 5948.430945 37643.02552 2129.78097 2137.920946 2261.271041 28179.32779 7854.268488 49538.62998 44490.3145 15221.21642 2304.328139 30140.1749 16224.54666 35920.5075 13531.31771 48787.60364 Aconitic Acid 12240796.81 15097485.03 13961417.42 14658897.61 14537374.06 14596303.18 15375878.7 15575035.48 15468172.69 14823329.06 12249609.56 12508422.65 12435067.74 12547742.89 13677103.83 13071713.81 11891564.27 12768880.25 12379584.71 12064656.45 13985121.56 14333735.2 14777086.29 14717754.23 14116757.76 14873899.44 14685797.53 14718746.78 15254024.89 17112930.97 12595277.94 12016460.51 Citric Acid 4373461.128 3053793.559 3068274.537 3644953.576 3138798.609 3693107.156 3272090.221 3346199.805 2867584.7 3369924.007 3375778.153 2816070.372 3427799.711 3082361.721 3669889.752 3173782.264 3427254.193 3632744.491 3233262.706 3158507.358 3498230.517 2793983.253 3571102.689 3104902.024 3435092.365 3245923.501 3300191.899 2889115.981 3367246.205 2959523.24 3549447.448 3522335.48 Glucose 1315774.303 1244549.444 1991087.924 1676389.76 1254161.197 1938248.083 1420882.726 1990117.001 972016.3697 1497386.622 1184645.51 1760368.042 1749047.325 818357.1395 1788567.833 1192104.409 1044075.918 2117050.385 1899300.777 1198900.402 718789.6859 660329.8065 1104698.501 684694.5642 1428865.909 1117811.708 1215431.079 915337.9808 1523807.725 1195673.31 2036653.171 1529904.708 Lactic Acid 305632219.2 90286233.39 116574832.6 136425200.4 91437608.29 140350416.4 71255078.6 90080128.31 73853633.2 111082851.8 146225767.5 184637485.6 150820875.3 122587924.2 133852042.1 118639754.4 178242567.3 107481334.6 133699589.9 222557652.9 135090928.4 66306368.32 98848926.91 84186886.24 107539367 62660036.06 170201333.1 79930049.13 188036815.4 165185947.6 188351172.2 177516442.4 Pyruvate 1591084.565 553793.5797 590663.7793 348531.9029 394844.3121 396094.4226 353344.1739 444543.686 411805.0222 650618.5236 63375.90789 97016.24521 93064.27008 92401.61777 101604.2378 92262.68282 93296.97766 145048.0651 126181.8113 140066.9311 130800.2456 202197.2512 136425.8533 200253.4945 195620.9177 93688.38538 224452.2395 152358.1341 531463.2338 162721.9817 222823.0363 117265.8063 Pantothenic Acid 65837.5634 65837.5634 65837.5634 65837.5634 65837.5634 65837.5634 65837.5634 65837.5634 65837.5634 65837.5634 517093.4718 585747.5295 936585.783 527331.7274 646486.4795 615496.0374 918607.6103 262985.4227 382576.4945 644946.8947 52642.50169 100242.442 292427.6941 156923.3645 473182.134 930937.6747 Ribose 173636.2246 52902.85731 25722.39856 55406.07005 25349.79857 104194.4121 13882.63105 37395.18224 29625.67037 18316.96501 85281.01907 93335.6783 52190.70595 42936.60964 117788.7225 56169.44981 65054.04878 61669.45253 111767.4577 113624.8621 36526.50713 4329.517747 61028.78582 11376.7533 34449.9616 13874.96321 99843.48756 22962.58057 60327.32499 78450.36367 132992.0025 111860.2518 Purine 667195.5299 233177.1324 210859.7972 236335.7166 242654.0355 393890.8833 211876.1348 331950.0178 239622.9029 183888.1823 455576.9783 594674.6622 499882.4096 719204.2911 567188.8243 632434.4274 466248.5878 507121.4127 688951.5073 442940.432 156349.3237 194330.8023 264894.3996 157762.993 273821.0723 149367.7477 815082.3031 224620.8099 227456.2198 292044.2036 669742.2525 216705.9519 Xanthine 341923.1028 34830.82458 29391.24416 63410.29144 15289.3909 228788.0371 24295.98655 12898.8427 1828.600633 398777.6638 488879.4497 105944.472 487994.7892 165283.7927 151601.9951 362267.4578 136993.7717 313246.7627 620027.4012 17050.7996 26079.24591 180337.6392 575376.5704 686107.7812 269942.7409 944286.8975 227611.4792 Uric Acid 1323634.248 279038.0355 255396.1438 185671.9376 117675.606 563152.9994 119241.713 181817.343 111481.3621 184304.4853 641531.1862 1222628.388 339591.2089 457951.2807 1179559.225 731441.9994 832947.023 676836.0333 320980.1445 1402774.145 153292.9821 68306.09556 144683.7435 81808.23331 158112.6152 136257.785 272980.3677 207041.2386 266591.2521 267719.7979 2255244.481 729717.525 5-Hydroxyisourate 1486422.67 171658.2465 310785.9126 194112.2689 94588.62733 265212.0643 96427.77747 180174.6851 54477.76318 260841.8134 221414.6768 432685.5756 118523.2633 151409.0902 308182.6995 169688.704 179880.5332 158677.2793 204006.3815 453185.7925 73737.89907 14584.53101 79692.02102 74862.45615 113509.9627 52643.77264 140860.121 40286.31772 185194.1406 132209.5918 1007530.276 183399.4133 GAR riboside 163817.4855 104665.6048 116358.7961 110244.7926 113800.6261 136342.764 131071.7179 111769.2487 108033.8518 118616.0674 144081.7015 159131.5154 166690.9241 146432.6149 149960.3948 162858.6904 142324.9901 113315.8829 110641.9183 118986.279 110352.5888 140853.7016 124432.1838 115297.1692 109209.1644 130705.7007 134465.5618 154312.3669 Thymidine 9792.427652 12683.41909 2383.504669 8578.368853 20837.48532 16635.43892 14599.5908 4219.039354 14446.87428 38425.914 10643.0422 16907.78329 17434.6471 11573.5005 6948.29144 13764.18146 8196.310821 25244.70753 15514.37092 76033.17446 18248.29404 20435.55039 14054.23187 13008.90519 13224.59378 6639.85256 18550.10337 15004.8751 8220.296314 7053.458485 20020.53359 Uridine 281423.0269 18648.39849 62617.56883 120051.271 24359.12995 138174.7099 13210.6321 155729.3784 33137.30398 39299.04796 226247.8659 138477.4463 154183.7041 205245.5795 77700.66564 155065.4558 200199.7151 158468.3122 211530.8476 109556.5342 14246.23467 16593.58927 99347.92445 20995.11563 179214.8068 18619.77235 202841.206 7858.077868 167490.9746 221788.2057 383189.5388 142885.7662 dTMP 2037169.143 2031980.377 2038513.979 2050643.788 2057695.846 2079002.595 2064660.024 2047313.971 1957307.783 2070023.606 1981676.81 2017643.384 1976083.374 1935268.342 1979930.31 1992272.131 1929102.744 1989920.95 1915958.455 1950238.315 2016403.238 2055420.154 2054471.098 2062633.19 1998073.247 2043486.921 2022503.125 1999746.891 2043449.693 1993204.534 1934239.584 2003312.808 2-Methyladenosine 97924.25981 101991.8548 871416.4122 310728.6639 150149.4712 608563.117 387806.9026 533706.8671 213947.1231 365820.1513 16523.09279 2244.361762 8497.746219 3303.130074 10775.89213 GDP-Mannose 18654.23364 30722.1847 35865.11398 42035.5161 35853.21504 49070.40929 51651.02995 43014.66214 42579.14114 37119.30538 21690.23231 16083.79179 21786.59862 7021.135301 38088.20642 28243.47949 21318.55568 23616.42084 22895.36285 34865.4183 47849.44574 39954.09967 36308.87767 26916.82959 26867.64845 36806.60318 32393.50967 30005.37247 18153.29608 16038.33086 25116.27218 27090.94444 Maleamate 64635.83234 24267.13928 24267.13928 24267.13928 24267.13928 24267.13928 24267.13928 24267.13928 24267.13928 24267.13928 69462.14132 65680.54927 29996.17972 30491.79317 43367.30741 32794.56599 43237.42943 77605.37937 62718.90143 74859.98594 71223.58758 60720.12097 87389.76185 95158.95595 68945.88746 69891.63747 Maleic Acid 45844.91995 29504.36638 44131.93452 16289.49117 18812.09096 43812.27967 13401.08184 26079.04507 5889.489467 23259.84407 54108.8494 118369.9225 121785.4453 75148.3832 78322.48648 97697.05051 94457.90348 86848.71443 53712.57104 113783.7141 18806.29133 10549.15297 26261.93265 22393.50412 25233.98774 22908.58337 38490.23583 16983.74989 83140.73886 50541.07792 76716.01837 88590.79351 Nicotinic Acid (Vit B3)? 1796.174216 0.609272925 3854.466384 4806.046416 1969.363467 149276.5699 228553.3535 330257.6071 180375.8636 202855.0334 223243.9717 225818.8897 191949.3155 154311.1361 208962.026 15895.49673 17117.02401 1763.107669 65724.72444 23544.33743 142554.0178 73265.18933 153060.5533 162253.0131 N1-Methy4-Pyridone-5-Carboxamide(4-PY) 87443.95036 18341.99106 76177.22556 69166.53845 6285.110946 55529.84031 21626.90756 35024.54231 33602.73197 41516.00799 74312.11701 53269.59407 63536.06352 87442.53725 57740.99931 73907.26135 72455.06001 55458.92817 23308.55557 62718.78526 34745.54272 6741.039554 37459.79545 37322.16639 89254.7631 48443.66077 67488.55018 39471.78387 60192.85058 59877.20123 36505.04699 50004.97125 Nicotinamide Riboside 9852.692502 6706.690357 10311.3867 10541.60856 7979.231088 11821.72965 10877.20139 22222.74023 11985.06684 18806.74356 18232.21701 6029.56105 6657.254081 11762.65506 14163.68788 7239.559531 9701.451603 6045.654233 14096.26234 8183.292012 8993.726281 8055.113571 12144.13314 13894.34945 13282.45612 3290.458421 3620.464841 14852.60293 7078.046347 Dehydroascorbic Acid 296413.8952 208398.1472 153759.2225 41675.57623 81426.5249 12944.89756 127523.8541 51656.3759 123082.7292 108801.237 41903.02864 40625.57237 44990.54924 38141.35941 42511.23452 15504.62553 48791.54483 49140.86453 55573.75987 26548.37389 34801.77086 42263.00102 5871.889492 27358.6602 31553.55626 29632.83839 41612.85243 66829.42303 20645.58824 61540.74651 44645.54304 18422.67502 Glucuronolactone 194314.3041 16401.51955 4841.083472 21920.44278 40838.41985 223016.9087 2241.16046 12888.95931 41010.08951 4164.0799 7316.074291 89923.27585 4741.399072 11810.82726 60568.10165 222964.6478 195902.2562 80388.47283 57523.77138 5532.243947 102452.353 93756.99482 4240.155783 437718.8113 2230.468628 N-Acetycysteine 80815.81225 67071.93538 73286.18535 78443.04624 72472.82704 85964.58846 78304.0749 73236.16039 66292.89095 64148.43171 84034.20018 72719.91761 69679.63103 84113.50045 83134.98507 64340.50391 67791.95185 73968.66318 70469.47016 80390.79572 88774.22105 68544.84868 75760.60047 77539.36092 79886.67687 70846.4155 69888.64515 68623.46871 70440.10008 71993.60741 76233.45399 84081.53633 4-Pyridoxic Acid 1828699.868 965122.7103 3510337.587 960090.1872 267024.7721 2140099.882 497138.8339 665163.1613 843685.0595 487887.1416 1056731.812 417742.533 249561.548 444523.4274 427674.5268 244813.6569 224241.7524 155147.5891 257988.6785 512354.7297 412002.8468 476837.4443 1101464.003 319697.8239 760874.6492 684099.7949 649633.4242 106384.9241 207163.1598 205659.4258 3072268.261 98812.94921 Menaquinone (Vit K2) 1973.888621 1631.387322 5435.422981 777.6383901 92523.16516 64314.15711 77171.72349 91518.09673 60457.67498 56014.05317 91630.49226 64251.43256 24963.42218 69101.56585 20916.25463 4725.567346 41386.36194 44668.53768 54329.19624 72860.64547 94838.80022 Ribitol 85274.9641 18445.42485 74788.52429 67649.97667 6146.589821 56289.0573 21922.22192 35189.1579 33755.09019 41752.71265 72467.55912 51946.83551 64449.21692 85726.5757 58530.05178 75138.61903 73245.67719 55719.54555 23440.61123 63076.09271 33884.81984 6573.107404 36640.2746 36503.6998 91726.50722 49107.31232 68455.23366 39657.76662 60535.27571 60630.77671 37427.86455 50996.41461 Fructose 1319282.914 415650.8062 670448.0672 868977.7885 498254.4058 891819.1165 430465.5053 447932.6686 337612.7844 556834.3293 917006.0418 1189493.869 975693.1345 746673.0853 903421.003 768435.4781 1225148.916 566238.3712 722366.9092 1473563.54 726247.216 330219.8272 563640.5728 424023.011 644023.2592 330669.7041 958542.3755 364518.3635 1010609.842 881209.4608 1221868.675 1309033.253 Sorbitol 6312739.559 630499.6111 1625978.038 1149518.013 222517.8744 1293531.102 465001.3493 554864.4193 475838.1231 1066082.444 1386470.382 2121906.564 1804475.403 1526870.365 1283573.518 1522794.347 1399115.495 1647290.032 820877.8495 1485552.219 824949.5794 243573.4275 933836.6052 740423.7491 1197073.69 739529.2865 980100.2298 639139.1413 1886363.027 1521373.578 1795373.517 1560148.533 Myo-Inositol 2880130.531 426250.1057 397758.9132 444228.8224 148290.367 1469567.95 96136.51892 228332.8584 231719.5461 375110.698 342110.4411 623799.3933 364016.5071 126909.6259 538445.7823 312364.2836 300391.2791 280917.9009 429519.6375 622331.6223 418222.8564 133743.4287 239620.8052 82627.46141 136947.4952 144637.2018 313850.3336 198935.5101 274794.5482 186858.1953 536917.2869 408579.3246 Lithocholic Acid 2545.147773 3161.86883 4623.978515 2296.770225 573.9237157 3700.851505 7024.052577 27530.41616 21928.4393 7078.88556 7584.047924 14302.47525 6139.416053 5536.804366 5892.259213 18569.53847 3321.678176 1161.273173 1605.746312 13705.78746 22256.64337 Taurolithocholic Acid 578646.3398 33696.88651 527070.1064 237264.9195 26050.84334 213794.4636 11750.24264 10332.07667 33956.86525 11924.98671 70774.43819 26191.01349 47823.02851 20296.15709 4559.693133 2565.010265 23818.31458 49184.88429 16094.16755 7655.141975 Taurodeoxycholate 715589.1989 373137.5369 3159370.55 609290.8672 286034.7022 381677.9256 412546.9423 630993.8632 1360371.759 332159.4601 559550.8228 46880.29202 33170.39456 57425.25731 67559.268 45716.19148 39224.1618 56961.82182 127129.217 49068.47705 234333.238 381006.0661 431006.7149 276866.0081 80398.82386 316652.8874 74272.26004 373393.3621 107961.7708 101116.1848 132257.5148 83416.50048 4-Hydroxynonenal 2022.586532 2022.586532 2022.586532 2022.586532 2022.586532 2022.586532 2022.586532 2022.586532 2022.586532 2022.586532 24223.59433 16590.37819 38881.94963 32295.90671 27997.14884 19651.99717 40603.85203 25218.36489 13258.49688 24515.55936 4045.173064 5455.267894 13874.40036 13078.42059 26909.83321 38723.3373 4-Hydroxynonenal Glutathione 243260.819 72013.78967 111492.4432 101655.8175 50204.07741 283910.5039 42641.03079 495460.4005 93720.70702 158801.4102 49554.63711 6271.865004 85040.43414 162325.4664 48292.7819 60300.32816 82404.05525 45004.20588 82801.72952 33152.50341 10404.83266 16264.47286 8146.941706 20624.68283 234639.4385 Archidonoyl Glycine 3272.867685 1797.559681 43893.64132 4931.30724 9711.993176 1866.888321 80404.2168 120773.1176 58167.02722 72509.5504 103883.8913 83368.67692 94489.26145 80405.39573 58497.34325 79115.82821 3710.576633 76014.04153 4007.540672 139786.2366 23742.62134 106026.8425 88019.39658 108290.2541 59833.31473 Mevalolactone 1714919.535 1191466.054 2634187.235 1615151.312 1703530.838 1335209.184 1591527.592 1626435.988 745235.2473 1546453.584 1394522.071 767642.7233 1309794.966 713889.8737 446009.5792 273082.688 710596.3281 692998.012 840917.9235 482856.8004 537801.7724 939359.3662 453545.4433 702856.2803 912721.5401 566972.7047 444083.8762 383891.9293 598801.892 639497.2961 1247455.259 349631.1357 Heptanoic Acid 3293.244002 3293.244002 3293.244002 3293.244002 3293.244002 3293.244002 3293.244002 3293.244002 3293.244002 3293.244002 68529.32436 63140.56963 81596.56221 74309.73652 56611.21897 56145.37174 98931.6915 50959.09223 45250.78113 65121.30324 6586.488005 34379.95312 62191.76032 33747.75273 63280.18322 100339.8849 Ethylmalonic Acid 605199.4525 289287.7359 210297.3984 377617.76 224398.6527 410761.5252 144468.834 140195.4723 132440.6846 282399.9294 117352.362 266271.5198 169748.8501 151933.7169 173872.8675 208729.0838 125879.0281 85190.01492 141826.6277 308276.1799 160816.3393 134939.093 146812.878 126474.8869 132511.4619 164706.3565 137707.2494 147341.9276 183274.2094 163391.7628 272511.1589 111089.2025 Suberic Acid 76104.95113 3509.417474 7878.872302 45119.26644 58421.33472 21133.38583 55117.63865 55322.36863 83335.72817 718981.6578 862633.3789 1681246.783 909044.1914 695621.0928 1157966.628 1800603.163 393386.6824 605879.6261 656351.6971 4943.2868 7525.956855 1273.171504 8904.93366 105565.8782 25492.90895 160452.1253 71699.3684 379820.0568 316616.9593 461832.9077 1085604.719 "1,9-Nonanedioate" 189844.9637 153070.4431 176062.6207 154630.9642 151441.9634 157433.7317 133120.6042 172821.8664 133400.1149 135721.482 1087850.211 1040715.426 1755939.443 901203.6508 882622.4085 1370468.59 1970422.185 535993.6057 806623.5491 783194.16 194434.2367 149988.2523 142532.6039 151178.5285 186168.656 122803.224 249904.8242 162790.753 556025.5556 385353.3549 735465.901 1304089.283 10-Hydroxydecanoate 12415.51445 1700.857565 3837.340539 2293.302045 3798.410532 3214.692088 79808.18376 49262.29143 100103.7137 112264.0363 56612.01171 68036.85394 106331.4207 49475.42775 61118.8324 60079.86668 4070.115665 23230.02895 1566.204144 18509.56559 33354.92102 33016.41205 52485.35499 101796.2846 Lauric Acid 43674.58631 9211.564918 13768.85797 21116.97523 14104.00381 15101.63149 16196.60021 8488.067088 14101.05948 96453.29298 72097.78671 129937.5732 124781.0346 103833.569 70700.51526 128905.6033 69534.48197 408409.6676 99187.7225 16740.29415 9457.736235 17369.79107 18027.76579 40129.78792 13409.35137 48674.56982 31185.42962 78433.82564 41266.65177 116515.999 151777.1236 Heptadecanoic Acid 4881.539935 2754.916335 5514.121927 4286.095503 4288.004735 5234.610822 4326.06134 18542.31677 4406.951702 1652.545529 2804.633621 10707.00075 7465.825524 788.9514574 873.2007933 1172.590312 6468.418383 10629.5429 1332.014127 5344.610636 9922.431533 1769.148178 8256.506274 2130.131864 9610.075998 881.3787414 Oleic Acid 36183.63809 31502.13204 39537.58376 41199.59551 51642.90738 43383.69458 42035.96177 80933.77085 47554.86566 33241.79522 59150.57612 32563.13903 56190.34562 85110.76173 60826.84618 37273.42943 50352.91931 38087.59754 51378.40537 41142.33699 41137.80761 46584.56916 43760.27906 60461.26875 42285.01565 28114.02386 30004.8658 38303.18733 31629.58211 37458.4275 66641.96338 55486.35712 Stearic Acid 316267.0216 273519.3288 350676.0519 229376.6715 243304.4094 323989.0387 351198.7333 328829.4733 215070.8563 212927.3546 124430.6378 114020.7563 228752.1721 333389.6145 377523.9075 140819.8125 116149.6787 158808.3008 178735.2683 122287.3994 204611.4955 190545.9339 380350.0884 327512.4624 235026.7768 303801.0643 211132.2834 460416.7917 180818.7974 247293.8313 230251.899 116240.0335 Arachidonic Acid 8949.408904 18414.59477 18951.18369 9930.54855 5121.894591 3243.105344 969.0242994 6030.858542 168798.4417 3760.020107 4541.866612 8456.364759 4837.971995 7891.273464 19694.5342 1065.842121 Leukotriene B4 105632.2579 42927.59601 93909.51983 78563.50277 159198.0516 179104.5933 124226.1167 139621.8797 67814.79616 56196.47405 173431.0781 143483.0146 105794.392 163907.8883 114277.2972 145159.7883 175133.7791 50558.44238 875020.6922 84312.56894 88726.10734 60402.30174 158166.3001 108260.3426 167021.9506 117366.855 75865.20477 104285.9234 43802.87202 40294.65834 53677.84751 74602.43076 "Leukotoxin B (12,13-Eode)" 39939.54965 49338.76777 28880.28046 60773.69087 144387.3579 104154.1856 52761.46757 68125.28499 64868.78626 28044.628 56689.7475 31148.09601 80354.34591 56985.08068 31325.41624 35632.87694 50912.24521 31752.27875 40808.00439 46442.93246 21411.73432 48167.99976 52280.43336 28409.50555 29319.33295 22372.06943 12352.35728 21199.83481 6094.416159 34518.10597 46573.85141 40328.21836 "Leukotoxin A (9,10-Eode)" 39939.54965 49338.76777 28880.28046 60773.69087 144387.3579 104154.1856 52761.46757 68125.28499 64868.78626 28044.628 56689.7475 31148.09601 80354.34591 56985.08068 31325.41624 35632.87694 50912.24521 31752.27875 40808.00439 46442.93246 21411.73432 48167.99976 52280.43336 28409.50555 29319.33295 22372.06943 12352.35728 21199.83481 15032.116 34518.10597 46573.85141 40328.21836 8-Epi-Prostaglandin F2A 21146.47208 4390.44958 3788.787073 1682.780657 11095.70518 11982.00667 13804.51699 6107.597587 4678.854885 2864.032698 1237435.174 1014351.131 1686674.589 1460308.965 975489.8941 1185369.486 1563529.647 959216.939 660279.6316 1194766.342 4128.544216 1736.424562 649470.0145 4481.128062 665804.8881 10947.39606 987348.0206 905268.1695 1032746.132 1546430.301 Thromboxane B2 7503.839878 7503.839878 7503.839878 7503.839878 7503.839878 7503.839878 7503.839878 7503.839878 7503.839878 7503.839878 1632654.079 1364341.297 2151260.673 1931697.158 1509321.608 1622412.234 2213318.14 1315266.614 1193344.976 1505687.798 592049.4663 891680.9919 1295250.815 901526.6728 1298110.464 1906720.465 "2,3-Dinor-Thromboxane B2" 881.4948052 5277.761828 8657.790851 5927.562936 17771.13735 11786.69128 23670.00887 4661.135363 8531.251866 7435.234797 821033.8481 693955.4361 781161.9357 413005.2065 892462.9195 219400.1251 1790170.104 97179.1266 903986.0977 587308.8826 5943.365235 18019.67804 12900.83348 16920.94026 176590.1123 13454.12484 102734.2751 10617.5957 870105.7514 128717.9364 1616703.464 1581032.677 D12-Prostaglandin J2 32920.2497 13741.77003 17708.75902 5923.966513 18590.92003 4379.177754 20305.16956 7573.421406 92893.28352 155636.6729 236026.6157 242381.5862 33637.06388 114641.1778 228329.3718 195900.8705 445292.0149 133279.0779 6728.958378 10945.79305 3745.768262 15494.85376 6171.517483 71687.84239 192067.1821 91326.49165 126552.981 244744.3842 11-Dehydro-Thromboxane B2 6182.422588 2812.128073 14426.75417 7244.014937 2851.610676 1039113.798 1351554.878 1068859.089 1252952.409 358587.4755 888137.168 1289762.445 1366811.965 178046.5237 693849.2805 58525.06172 4094.274401 8010.111962 512462.5887 1074521.202 1451222.711 823358.1001 932912.8799 1850525.929 Ricinoleic Acid 133600.8772 169005.1483 137017.5401 149559.2358 307537.595 283570.9612 204707.9208 292665.969 176501.8749 95572.67317 185402.7842 127514.7244 207869.9779 190625.3452 142615.2598 159144.6414 201068.5304 117375.4909 133902.41 127852.4712 60614.07839 121017.531 128930.945 91453.45989 109739.2839 74329.06473 76729.71174 86272.83873 110233.0341 113466.8594 126391.3774 214793.826 Arotinoid Acid 39466.18869 22981.55151 41306.54684 31918.29413 49219.84907 47025.31161 32835.85362 39234.91446 27235.67863 24986.21694 144961.2929 239874.6874 153781.3646 173038.8916 108110.3699 143685.525 126841.41 122627.8802 218183.2603 131527.9494 33091.22775 21405.69593 39633.08955 32645.22858 76224.71332 33424.83194 150226.1055 57280.76352 173469.2325 113210.2112 130054.0104 173992.2144 "5,8,11,14-Eicosatetraynoic Acid" 4115.972224 14686.40891 18256.66598 34975.21979 27492.82527 16492.99091 15789.16105 8039.831108 1735.318253 15964.26412 46717.41303 22200.54502 149890.358 31751.50984 24343.00878 20087.35909 38373.03165 20297.43311 23130.56312 65075.52233 94386.12382 63918.72345 268315.5139 38100.06386 109883.5203 52127.68864 137434.22 31584.41176 39914.02437 59547.47695 27567.3689 2-Hydroxymyristic Acid 62376.83554 59691.66629 65270.09102 54690.32658 90475.66558 78074.71528 66793.74845 125236.3761 59346.55314 45603.16938 18344.56132 4481.518647 7540.160494 10550.52782 8149.59811 2210.422816 6182.915471 1689.499179 29046.42086 28022.6263 41226.04338 48019.02804 29485.46675 15827.85422 23127.67583 937.3514213 20497.71296 849.5362364 4885.755716 9170.415326 6256.625011 (+/-)9-HODE 39939.54965 49338.76777 28880.28046 60773.69087 144387.3579 104154.1856 52761.46757 68125.28499 64868.78626 28044.628 56689.7475 31148.09601 80354.34591 56985.08068 31325.41624 35632.87694 50912.24521 31752.27875 40808.00439 46442.93246 21411.73432 48167.99976 52280.43336 28409.50555 29319.33295 22372.06943 12352.35728 21199.83481 15032.116 34518.10597 46573.85141 40328.21836 (+/-)13-HODE 39939.54965 49338.76777 28880.28046 60773.69087 144387.3579 104154.1856 52761.46757 68125.28499 64868.78626 28044.628 56689.7475 31148.09601 80354.34591 56985.08068 31325.41624 35632.87694 50912.24521 31752.27875 40808.00439 46442.93246 21411.73432 48167.99976 52280.43336 28409.50555 29319.33295 22372.06943 12352.35728 21199.83481 15032.116 34518.10597 46573.85141 40328.21836 13(S)-HODE 39939.54965 49338.76777 28880.28046 60773.69087 144387.3579 104154.1856 52761.46757 68125.28499 64868.78626 28044.628 56689.7475 31148.09601 80354.34591 56985.08068 31325.41624 35632.87694 50912.24521 31752.27875 40808.00439 46442.93246 21411.73432 48167.99976 52280.43336 28409.50555 29319.33295 22372.06943 12352.35728 21199.83481 15032.116 34518.10597 46573.85141 40328.21836 13(S)-HPODE 24117.14055 21206.2364 22419.23764 18677.49062 39343.6946 27228.56428 16172.74198 31458.25041 13772.97883 16533.66871 485094.1727 437999.4834 612945.813 588564.2188 466527.1781 530239.3956 577966.4993 440090.1394 347105.2153 473500.1631 18352.6744 17864.78373 21193.55623 20801.9704 288941.3875 15815.96293 310507.4662 17644.05432 377545.0157 368723.9129 427494.0591 624846.4502 "15-Deoxy-D12,14-Prostaglandin J2" 3257.232903 2109.695727 1566.772184 2258.963219 162626.1596 150278.3656 186028.4931 212652.2889 146518.2466 164729.959 176156.9855 139070.388 6399913.658 128169.861 3422.878984 79114.59313 5240.565132 83971.03476 108046.1676 100394.7512 112882.652 184294.887 9(S)-HPODE 25817.32233 22917.59161 22486.81866 18717.97262 39428.96899 28886.83572 16129.98989 31093.76301 15499.11421 17217.64599 491216.8247 443592.2759 623928.9877 597299.2743 470707.6562 534031.4293 598051.514 441030.0308 370338.9256 474209.8718 18407.99709 19308.77156 21239.49161 20847.05704 293611.9774 15774.15398 310443.6477 17439.62351 379143.1845 371420.6772 444242.1839 654204.5373 9(S)-HODE 39939.54965 49338.76777 28880.28046 60773.69087 144387.3579 104154.1856 52761.46757 68125.28499 64868.78626 28044.628 56689.7475 31148.09601 80354.34591 56985.08068 31325.41624 35632.87694 50912.24521 31752.27875 40808.00439 46442.93246 21411.73432 48167.99976 52280.43336 28409.50555 29319.33295 22372.06943 12352.35728 21199.83481 15032.116 34518.10597 46573.85141 40328.21836 "Phosphatidic Acid, Dipalmitoyl" 4455.644555 4432.447538 18950.04664 7171.916363 5384.083961 28570.72081 345681.3808 301673.2142 354682.5747 326041.4413 320524.5209 337250.4552 439184.5956 344586.4944 238703.9612 391833.1379 141656.9634 15009.91559 231467.9411 37397.47377 309023.6484 250928.4811 330878.5145 404913.1809 1-Oleoylglycerol 5559.981504 1715.250248 7160.043951 17722.61593 16724.35248 14715.24613 17485.56906 1427.639894 1593.167008 70268.20753 73072.93107 101420.2591 96140.51767 93422.76173 75477.56844 90650.1791 83864.17016 52094.42065 93528.05782 1493.511356 1334.09755 10394.7726 6472.505049 82994.62178 10865.77554 62197.94355 15423.78713 77743.72196 69901.89643 126041.6198 72412.57074 2-Arachidonoylglycerol 6049.042838 4738.538626 2213.376417 81250.35666 12676.70693 5238.673807 6249.89582 6401.727683 91829.36143 32350.91216 102005.6526 24398.53906 65960.14927 58577.65859 11654.88886 15237.14728 2191.161628 67329.94708 9683.298578 59244.34259 19618.95084 44747.65106 57084.77111 56172.0311 39030.02647 Beta-Carotene 390.2757703 390.2757703 390.2757703 390.2757703 390.2757703 390.2757703 390.2757703 390.2757703 390.2757703 390.2757703 5722.125788 2911.631296 4702.570691 1700.618321 3390.957627 780.5515406 1341.077387 5813.629342 5746.989752 956.2116921 2263.500864 Diethyl Oxalpropionate 86435.949 74976.2527 73160.12366 61090.0206 69647.92684 76327.73022 70984.32367 65864.48892 77745.56897 64483.58546 400644.2392 522365.2414 918946.2766 537371.243 427966.2705 782008.7946 1393129.73 225407.5922 373326.0832 403264.7901 68781.58988 55996.35192 65484.58312 65169.82328 100240.4912 48731.14213 114849.523 73251.83224 191152.4866 220875.5392 281127.5419 749999.8751 Estradio17Alpha 226128.2848 226128.2848 226128.2848 226128.2848 226128.2848 226128.2848 226128.2848 4415.61966 9711.294733 3642.241142 23192.78946 24645.21131 7531.467873 36069.64321 1729.547116 41445.43196 21039.00054 45182.45085 14588.09128 Corticosterone 1996.900209 2104.43995 29040.55625 2318.102972 20118.27473 1325472.589 1535418.273 1206972.838 1171879.6 1307983.924 1153085.055 1244655.407 1381875.831 1057486.313 1253825.27 947074.5989 1817133.163 1807888.1 1172903.985 1474425.654 1248541.964 Cortexolone 1992.515767 2097.327 29019.78216 2315.938528 20099.49003 1322562.35 1532047.072 1202893.302 1167918.678 1307048.261 1152260.198 1243493.255 1380585.555 1059363.422 1256050.895 946397.1115 1820602.565 1816295.797 1174985.969 1478917.01 1252345.238 Cortisol 20407.71846 1801.466129 17304.20271 6165.025488 44159.06543 30688.46026 296005.0097 333675.4059 318081.5766 302903.0775 324054.1281 344017.3242 354917.6496 327769.044 222706.1928 276654.8822 207265.9002 356976.4101 372086.2104 284472.5157 358831.9932 391578.2324 Farnesyl Diphosphate 2908.844075 1207.558988 11578.54785 5927.745258 783.6600428 722.7550616 3380.949692 2517.485108 2523.001699 33093.68063 29164.76306 54013.65499 32758.68113 29538.88019 5798.113703 23545.10916 10975.59844 15348.4568 69869.5804 10599.64105 8667.335134 11759.56651 13392.80342 580.1695773 6811.864792 4034.434772 15506.79096 15559.6377 7919.778012 43271.75652 Cholesterol Sulfate 3155704.936 4751414.365 2610163.229 4029484.573 8506959.369 7141052.375 2572247.429 2684797.507 6123660.043 4586161.348 2752469.332 804161.9134 1007801.863 1761440.14 1199125.753 739523.3547 1134389.078 950465.9607 1438114.981 520160.5731 1820518.418 2828428.835 2645586.492 1309309.013 1198301.001 1121684.854 632236.667 1226304.099 566231.6783 944224.8312 3670972.081 995206.8749 5Allotetrahydrocortisol 113348.0689 143353.5658 116826.748 237518.8002 354515.3143 129227.4604 132294.7619 204303.2638 136373.5591 117119.3667 3021731.099 3078121.043 3175414.91 2761959.978 2789811.096 2801850.636 3108889.968 2792882.791 2191841.558 2542073.562 186035.3564 143835.668 133145.4502 172258.6503 1608867.808 207318.4866 2701886.515 139077.5035 3092342.218 2085220.051 2580036.789 3000545.254 Adrenoyl Ethanolamide 298924.5724 98905.33505 81316.69203 15873.68349 1455268.319 102686.004 66329.46221 138342.1663 107317.7532 7685.502615 18711.49761 16732.60943 15766.06379 27197.5133 29461.40163 15741.12446 14022.65409 14150.77972 17721.6623 14741.48191 65649.42435 35793.44588 125857.4465 139424.2531 267261.6302 404352.6736 40397.03852 55224.68084 196645.6245 20085.66354 Arachidonyol Dopamine 684.7305654 684.7305654 684.7305654 684.7305654 684.7305654 684.7305654 684.7305654 684.7305654 684.7305654 684.7305654 9954.262955 19057.25632 15906.23707 15551.22445 9548.850385 57025.86373 37479.4787 36939.0611 51326.10849 22121.59372 17868.84507 39984.7968 10535.88675 36747.05755 Glyceric Acid 2181358.147 196665.1126 201943.7043 141583.4644 128285.5634 1073611.364 108430.2849 240714.147 109773.4672 150217.4149 1026256.086 1152226.85 502816.6603 809337.5492 1193705.186 1252424.374 1126379.542 342105.7253 988715.7516 459842.6382 222081.6348 50274.69884 963185.1262 132753.8007 178483.009 177399.0789 491127.3334 155914.465 73244.64039 333445.4006 1681527.868 907239.2817 4-Hydroxy-2-Oxoglutaric Acid 6129086.996 1148415.193 2600239.874 1765725.684 552793.0127 1422380.924 777990.6656 1003482.53 527455.7343 1480440.76 2588.687746 12301.65741 25187.62894 23078.86133 10505.57718 24320.12947 21078.56162 16836.96893 14277.30996 44264.1379 1540.570972 5551.034362 8897.335272 2114.20092 1776.103617 493372.6682 820841.1467 8901.067214 29696.22936 Methyl Acetoacetate 2164115.271 391404.6663 1191540.884 692826.9584 552163.2268 779386.8686 456262.2561 536842.2336 302451.2848 639015.3326 214299.3197 296328.9669 192229.118 65989.56581 98478.57333 13231.02873 88883.24356 309694.9222 31281.8657 99928.70901 286957.3693 424842.9104 38244.21542 374584.2238 349275.8628 435458.0447 208315.0652 132412.0934 165124.818 167482.7747 352027.5106 39062.55058 Diacetyl 1121128.129 298105.425 660163.6921 330037.2934 82919.05971 225345.6142 173341.4873 230518.7644 111565.6495 432870.4228 2780.114984 751.2687597 1773.551475 1788.070529 252798.1632 152340.3061 Caffeic Acid 1033474.384 330086.6205 812677.4206 868935.6694 456795.0321 775492.5841 394108.9116 654253.0958 530475.7962 581154.0227 4627.877691 3868.922505 4775.928899 11473.05794 1941.290841 2490.42843 6552.766458 51704.24341 4004.507116 99868.81335 55940.33534 33330.85322 59564.59896 5248.770952 74508.17294 7528.840379 67429.47312 106360.6822 21274.08876 14911.40479 2758.958852 N-Phenylacetyl Pyroglutamic Acid 2493685.605 1687364.857 1590514.596 875378.6914 1098060.988 2819663.886 1614135.626 2404900.755 1668675.547 3198295.351 1009151.326 412184.26 308875.1045 504604.7231 742818.9692 661559.407 645161.9509 433356.6421 281179.411 163904.2178 596332.94 1426381.83 490370.5211 721635.4609 981229.7342 1008845.723 209277.8212 590129.7488 337268.5887 771411.7214 1166807.28 276877.8891 Resorcinol 57530.2691 66549.13987 65060.44706 52352.44342 34073.70433 86665.03603 44252.60484 47221.21927 31137.95025 39985.53543 93434.51543 30442.04806 44865.06946 46863.67474 35776.44342 28975.00577 40940.27989 27632.80147 155834.3571 46189.75467 44287.39813 56562.05746 52808.0967 70466.72095 74633.00542 42384.02982 61234.06921 52566.85293 24232.78383 23970.66998 121161.9931 39167.90386 3-Amino-5-Hydroxybenzoic Acid 16973.82056 6920.491804 16158.94302 1639.189545 25977.08724 27554.1394 1728.30001 34529.66255 3551.635978 5771.585749 19836.59392 11182.01618 36419.68517 1846.795785 2160.299165 32538.22827 36808.08337 12877.16848 66474.84082 6008.867336 "2,4-Dihydroxypteridine" 814827.5078 157043.5889 177450.3987 18631.29237 7374.546706 212263.3394 31943.36047 231506.8112 30594.01983 57124.51237 15309.48869 49626.54513 7584.422668 41003.79236 31832.65561 35673.53833 4680.728306 14120.3335 35851.50273 24778.25096 38497.35473 14359.39542 1913.221361 2127.240862 5248.427805 6295.905926 46855.13165 102811.7188 40870.55349 Lyxose 221245.6678 52511.26068 29597.30962 61324.46356 25649.46778 110669.1835 13882.51143 41019.92052 29207.00855 18181.37949 86277.19662 137512.0807 52807.67131 44597.1827 120798.7265 56168.96582 64134.72288 60797.95681 115813.9304 115230.8553 36953.17753 4380.09135 65579.55822 11511.24205 34449.66476 13874.84366 98432.52689 22638.07971 59880.77109 77869.65972 138510.8001 115998.5067 2-Methylmalate 686932.0556 303900.6745 567327.9795 223216.1437 81720.27864 269407.5632 109989.1325 341490.2885 70416.28001 282676.4967 1664.10421 45821.96606 13890.03236 13673.71604 10124.57779 7898.387886 3622.199993 21014.61262 9293.189499 45932.15202 47662.26689 7454.061448 23347.15066 32713.62303 20447.57436 30221.06338 56282.25033 19078.27111 299118.2515 112127.3138 41330.50551 4371.01935 Shikimic Acid 157625.2749 37679.98037 44938.27434 57524.84796 46699.78842 22036.2929 340755.8216 12961.52225 45214.98346 18678.77883 81978.96611 64322.87068 54932.64578 44597.12285 17785.64966 70568.06435 36568.39946 11756.36878 69976.58493 3-Dehydroshikimic Acid 197834.1543 138034.9572 130229.2521 60967.61467 39049.44758 58439.22392 40667.00852 39064.00785 55294.0623 145148.4306 584.1003631 1148.054015 12870.88838 11901.73938 21625.26457 11364.32801 3081.211928 15110.44363 11886.94434 4393.905049 4833.078118 Benzoic Acid 126038.5813 104413.5293 111635.5983 102503.8606 82689.54991 109706.9126 91009.16809 76292.81098 112088.9266 78579.25178 42509.97823 36841.87219 55185.71076 43232.52156 41106.17294 40238.93762 35013.2753 43814.51976 79994.46662 84958.06704 140661.3522 218912.1345 85778.32298 228474.6105 112334.3185 186954.0108 71221.42829 151542.0365 21251.73902 32900.05677 62734.88607 35181.55688 Benzyl Alcohol 108575.5509 36929.4083 76079.45029 108572.6455 44855.89856 131731.4214 58471.39774 133331.552 78461.14184 98720.42752 2765.271357 11190.97373 1329.954858 16104.36228 9668.876126 2730.221706 1630.278815 2947.566218 3830.211527 Hydrocortisone Acetate? 793.0560563 793.0560563 793.0560563 793.0560563 793.0560563 793.0560563 793.0560563 793.0560563 793.0560563 793.0560563 972403.104 819560.9961 876136.5611 794090.3656 753326.907 696403.4368 821594.6341 577047.6457 590384.9508 304701.3524 418296.899 1586.112113 503423.0438 372941.5844 499284.2164 702705.729 "2',4'-Dihydroxyacetophenone" 57419.71577 66421.25539 64935.42333 52251.84008 34008.22643 87015.25105 44431.43044 47441.36509 31283.1157 39908.69703 92545.20109 30383.54894 44778.85428 46773.61893 35921.01669 29092.09431 41131.14391 27761.62588 153057.463 46100.9939 44202.29303 56453.3647 52706.61776 70331.30823 74934.59878 42555.30448 61519.54308 52811.92016 24186.21678 23924.60662 119435.2428 39092.63667 Xylose 228654.3119 52288.79465 27397.08137 56258.34499 25739.73776 108447.8245 13873.62957 37965.69209 28951.53065 18104.35335 88410.8077 137996.0366 52993.52107 44754.13671 120721.4409 56133.0296 63573.72725 60266.14835 115323.2801 114742.6752 37083.22945 4395.506514 63827.25339 11551.75437 34427.62428 13865.9667 97571.52345 22440.06117 59627.08383 77539.76183 141937.1636 117212.9074 Succinic Anhydride 2151847.52 357746.6227 1053711.825 918148.4004 249957.4018 645836.3562 357379.7144 351110.5972 245548.6608 701125.6433 11694.57183 18209.53116 11377.53164 28159.67983 15219.63477 6462.280572 13504.84224 3603.903663 31599.60594 18704.39725 6852.983979 11619.64837 247032.4588 404211.6903 27345.357 16698.64188 3-Hydroxybenzaldehyde 192261.1453 217583.1554 140102.9164 218560.2929 187401.7449 289061.1674 181364.4146 328494.1955 184899.3091 219673.2183 2109924.188 3028942.84 4006380.17 2137886.813 2605970.566 2875749.442 3180063.91 2305211.373 2061314.525 2730322.358 227089.8669 148963.5313 329456.374 211313.952 448843.9608 222170.2781 1223222.333 443913.8011 2042071.553 1178726.479 2084329.537 2354767.482 "2,3-Diaminopropionic Acid" 3066772.898 568157.3587 1052564.982 1008733.811 642141.3069 2516092.197 574755.387 1010613.325 558259.8031 1027852.509 2397874.979 2006887.777 1388763.069 1376744.408 1207230.141 1391533.132 1209811.56 995802.8497 1614243.779 1415543.748 760070.2988 365868.2374 751322.2831 819658.2075 1035406.68 484727.5376 1187530.564 539947.9327 1481096.407 1062691.112 1453886.107 1510102.591 6-Methylthiopurine 527449.1607 503969.6368 651658.3447 583410.692 641939.288 1259053.029 484338.5738 1295202.78 488895.9987 683874.7955 8378153.398 12110854.74 16241890.68 8731521.031 10191379.89 12123360.63 11814963.62 9416265.406 7766964.989 10781662.21 889374.7752 209350.759 1669086.194 570838.1931 1700008.396 794672.532 4813549.282 1550787.031 7497989.031 4696021.602 7924266.925 9582841.39 17-Phenytrinor-Prostaglandin E2 1866.162811 2742.211876 2833.736897 2412.032431 932814.677 1458906.674 985882.1053 1116419.267 980357.7136 874674.7494 994364.1751 958176.0984 402225.5562 793816.5039 1743.507317 492830.2315 2382.641425 1273395.596 5955.865171 1627853.909 842697.5785 1062715.158 1120174.49 "Win 55,212-2" 47710.9642 38103.31233 9496.400388 45941.01091 7953.633433 36476.34552 39393.45264 724916.9181 488964.8012 712539.4494 509593.1389 864521.4009 620849.8188 844535.592 437088.881 371818.5895 963541.836 345560.5855 2960.534508 342916.7796 10972.89477 487213.1639 367959.1526 718097.1088 625684.5437 Acetyfarnesycysteine 3596.961985 6151.561311 5296.296389 51863.14092 11588.51772 3347.345095 41764.34994 43658.15164 121775.9191 70614.74726 16680.68992 39414.96383 43227.20184 161112.6959 178704.0484 58552.24415 AGGC (N-AcetyS-geranylgeranycysteine ) 77386.33783 24361.24972 13229.05643 6718.044813 211828.2852 73576.30572 18999.74341 97155.85369 16857.78697 12509.08665 9899.554683 10569.55745 18883.07929 40448.81187 36971.76119 30637.11395 23979.54834 18242.25216 41185.24791 21907.43933 3197.712004 6521.891883 13592.13341 11275.78017 18280.04158 38587.57013 39410.88847 160749.6194 70083.90346 22092.96708 90269.81961 3482.697173 2-Fluoropalmitic Acid 42094.98629 41798.30527 36735.25406 62214.39826 66724.91299 87538.63573 125117.8734 184595.2523 79623.68242 23902.12682 4860.097259 5007.252786 1927.944837 5203.468885 1343.831806 4037.91143 2861.533284 7657.455853 20500.27956 24026.90369 14735.28016 11311.40023 20880.17346 18106.35609 2270.213749 621.7256788 Farnesylthioacetic Acid 1352.475733 11460.02019 18855.69784 32788.9971 27474.14157 13399.29375 15306.86983 7794.248713 16488.07842 48250.28976 20474.60417 149788.4948 29454.65067 22547.71207 20615.07889 39576.66488 18766.64977 20668.69225 64985.35229 97483.09096 61545.0126 262247.5044 38074.17164 106544.3353 50535.41109 133236.1934 30499.00633 38542.36993 59507.00939 30192.61889 4-Hydroxyphenylretinamide 44989.4632 8707.227684 6383.607903 6705.57552 35495.44508 20769.83845 18741.48018 12999.07151 4661.650687 14247.15683 1559585.019 1310559.083 1574967.161 1726067.085 1206198.123 1305181.936 1598708.889 1291116.647 596404.2143 1173039.017 2368.270523 2802.522783 8347.360264 13443.53533 644141.1214 11245.74832 856894.518 15318.00858 1289057.313 1014276.137 1213975.83 1856905.913 Diindolylmethane 273968.1266 130123.6723 293965.056 208382.6261 123644.5761 264120.5395 142852.9396 262763.9277 90250.66085 171715.5294 598611.3146 552287.7374 860620.7877 665067.5247 654723.9428 621763.3178 854750.6708 456643.3697 524933.6148 626273.3667 153013.2131 85845.65133 184344.4955 133937.6054 290126.4279 125399.7862 314262.6043 98451.64996 455121.5234 343232.9237 608550.1107 887900.4228 769.608@1.14 3509.308739 3509.308739 3509.308739 3509.308739 3509.308739 3509.308739 3509.308739 3509.308739 3509.308739 3509.308739 574571.7317 492712.6285 635518.3638 572243.1594 678818.124 560041.9239 594270.2013 589063.9605 472473.1556 589464.474 496771.5377 465131.1251 497605.9027 467252.2142 465404.3484 480794.2609 130.0997@1.6 3263.096939 3263.096939 3263.096939 3263.096939 3263.096939 3263.096939 3263.096939 3263.096939 3263.096939 3263.096939 83981.84628 83660.25689 111728.7235 106427.0714 87688.10854 82494.62364 121030.3337 67969.41227 60449.76167 97338.2161 6526.193878 36903.42058 87529.21251 46191.42364 82249.78029 134887.3382 372.2213@1.12 175350.7408 175350.7408 175350.7408 175350.7408 175350.7408 175350.7408 175350.7408 175350.7408 175350.7408 175350.7408 677026.2108 927538.0267 559565.4998 657968.4505 634514.3398 615542.8321 715810.0663 715116.8452 608550.9288 350701.4815 891154.5825 942183.1365 617393.7739 710657.9863 804933.84 425.3492@1.15 28259.0378 28259.0378 28259.0378 28259.0378 28259.0378 28259.0378 28259.0378 28259.0378 28259.0378 28259.0378 100024.34 83121.72911 108403.3622 106584.3807 107669.9835 102323.3761 129980.4152 98239.87665 69832.22808 114581.7781 56518.07559 62186.05178 90276.03814 74637.10443 89941.60712 111389.5935 122.0369@1.65 179527.9922 170074.844 134254.1457 206506.9384 180641.1004 283795.2009 118412.8172 322897.2405 114674.6733 178231.9719 2031046.157 2921083.198 3834265.306 2053221.326 2502671.242 2778816.328 3046688.27 2245417.55 1962120.881 2632119.147 172658.7023 91216.77832 302381.0466 154295.5887 411321.3713 172000.3686 1195712.06 408181.6878 1954280.575 1140213.144 1985794.353 2272160.154 341.2908@1.23 2376.875643 2376.875643 2376.875643 2376.875643 2376.875643 2376.875643 2376.875643 2376.875643 2376.875643 2376.875643 18046.88798 16953.12745 22243.79345 27357.84725 16015.22172 19091.3038 16795.58781 14184.49014 12142.47814 21050.5247 17041.03997 9788.634907 11244.019 12602.09447 18028.57203 19883.64457 767.5892@1.52 42666.43056 42666.43056 42666.43056 42666.43056 42666.43056 42666.43056 42666.43056 42666.43056 42666.43056 42666.43056 178273.3061 145839.1746 228186.8631 202036.3503 174958.6742 210027.816 236689.9152 173264.0624 136762.4571 249392.8211 85332.86113 96651.70946 113896.4513 155203.5752 119152.3025 226714.2675 450.3315@1.09 19827.19672 19827.19672 19827.19672 19827.19672 19827.19672 19827.19672 19827.19672 19827.19672 19827.19672 19827.19672 85131.30971 76215.05575 102774.6776 96663.32843 79780.4494 89166.89312 97840.52407 71618.36923 47187.39013 77204.54887 39654.39344 49682.56173 63851.25676 63530.24072 79607.22385 106462.0778 211.0848@1.96 871.2947408 871.2947408 871.2947408 871.2947408 871.2947408 871.2947408 871.2947408 871.2947408 871.2947408 871.2947408 239114.5678 162353.2546 192848.6896 143332.7869 263013.2585 143590.1355 258389.4803 142275.0832 188596.7015 257633.2806 41330.30337 85436.07425 114063.1733 72884.18234 279127.216 273520.4899 493.3176@1.55 807594.4724 807594.4724 807594.4724 807594.4724 807594.4724 807594.4724 807594.4724 807594.4724 807594.4724 807594.4724 3838793.561 2979910.007 4638176.105 4363150.489 3266704.011 3661411.143 4864556.686 2993153.017 2586339.534 3564440.417 1742788.917 1615188.945 2278300.045 2634929.072 2775408.294 4670811.543 519.3383@1.43 694.3553933 694.3553933 694.3553933 694.3553933 694.3553933 694.3553933 694.3553933 694.3553933 694.3553933 694.3553933 3401360.939 2678920.63 4583043.988 4532309.947 2843106.68 3799239.973 4481420.723 3053966.352 1959084.7 2691871.412 1388.710787 1841729.647 1813636.892 2139286.143 2697952.539 2451629.132 4953348.882 771.5795@1.03 13580.6361 13580.6361 13580.6361 13580.6361 13580.6361 13580.6361 13580.6361 13580.6361 13580.6361 13580.6361 90450.42529 78170.62839 107916.9245 85588.87941 93295.324 84531.16634 106622.1184 75398.37912 39659.99308 102646.524 37350.15292 33662.24961 27161.2722 77141.08025 59693.3627 114304.3726 267.104@1.5 3435.242559 3435.242559 3435.242559 3435.242559 3435.242559 3435.242559 3435.242559 3435.242559 3435.242559 3435.242559 614213.0998 519960.8682 921930.5459 934038.117 519032.461 655541.6387 805798.1726 560430.3861 346046.3949 614486.8495 258827.3621 285930.8403 406564.5678 474149.6756 413032.1733 830595.6794 281.1217@1.4 87348.58196 114129.277 1020212.354 366304.0268 183589.8433 692198.5186 441394.6451 619018.4695 255188.7076 412729.1943 2370693.927 1952295.196 2696550.797 2582923.656 1815290.6 2316077.324 2706390.2 1997305.568 1286041.702 2120411.339 208179.2943 269306.3611 74855.30289 81067.77555 1022801.728 238545.5735 1244377.25 116739.6007 1601207.033 1740444.978 1684613.279 2424564.023 144.1153@1.69 12644.73758 2163.746827 5459.480538 9508.449455 1744.265158 244686.9432 237574.1711 278910.3848 248601.8657 208756.5616 212667.0562 314412.5689 205511.2482 193091.3436 221751.0288 5553.563208 4199.373419 3930.609313 2209.050175 83376.6117 1749.173103 155600.6455 27395.85941 261222.0258 143191.1722 227913.8704 315337.8066 521.3485@1.42 16821.28813 1889.111049 3535.167727 6845.094537 18121425.71 16308392.61 19394971.72 19331793.26 16219196.64 16428444.5 20419232.69 15055776.99 12738980.49 16810267.59 9083548.263 10550941.25 13033091.72 12895459.64 17606061.68 19630610.42 288.0478@2.91 4246.356073 4246.356073 4246.356073 4246.356073 4246.356073 4246.356073 4246.356073 4246.356073 4246.356073 4246.356073 203424.374 199417.0469 296007.3817 259391.4042 222210.71 232649.9702 316178.6337 99309.60395 133343.9741 217702.083 8492.712146 40089.66273 122251.6 69698.24535 253139.1248 402005.939 232.131@1.56 1757.174374 1757.174374 1757.174374 1757.174374 1757.174374 1757.174374 1757.174374 1757.174374 1757.174374 1757.174374 93393.70258 102946.9496 106888.4281 64488.3027 76430.07692 82587.87776 113753.9122 53333.83687 31375.47945 94933.91974 19183.43884 22134.94754 3514.348747 28281.00886 51236.43428 56772.35207 139850.6155 197.0684@1.96 1953.181476 1953.181476 1953.181476 1953.181476 1953.181476 1953.181476 1953.181476 1953.181476 1953.181476 1953.181476 141350.9945 115521.8282 118303.4173 50883.85649 150376.5949 82728.02928 154025.0372 68479.68498 118653.9538 155464.7234 38315.53189 73197.88413 112200.2289 49837.80158 177362.3653 166646.4047 757.5628@1.26 19403.73049 19403.73049 19403.73049 19403.73049 19403.73049 19403.73049 19403.73049 19403.73049 19403.73049 19403.73049 84567.90397 73206.19419 118058.4762 102634.9394 119296.8695 105192.7648 90598.24741 77133.94397 41988.32335 111422.5915 68857.9145 38807.46098 43437.91314 65281.25769 100167.084 81130.03956 481.3144@1.8 8939.498794 8939.498794 8939.498794 8939.498794 8939.498794 8939.498794 8939.498794 8939.498794 8939.498794 8939.498794 91137.15972 59137.33703 128312.147 93511.01811 89099.01205 92753.60408 162081.1035 73198.37905 78232.49971 107194.3544 17878.99759 35784.71164 60750.00347 56331.56551 76424.94922 204195.9759 495.3185@1.37 61777.40971 61777.40971 61777.40971 61777.40971 61777.40971 61777.40971 61777.40971 61777.40971 61777.40971 61777.40971 382529.1429 280475.3017 371679.9821 459355.1114 274829.254 365361.4451 478198.6324 240001.7538 182572.2223 365799.6325 123554.8194 179123.6747 207245.1381 297304.9341 266183.9674 407213.3212 337.2526@1.15 943.5478474 943.5478474 943.5478474 943.5478474 943.5478474 943.5478474 943.5478474 943.5478474 943.5478474 943.5478474 95994.80829 152504.2151 127207.2735 113598.9444 145418.1227 97676.18999 147629.1959 135591.889 23347.66102 98692.41095 1887.095695 78304.72506 105829.3656 97251.82189 99458.39041 89286.39843 94668.58151 328.2376@1.67 82300.29306 82300.29306 82300.29306 82300.29306 82300.29306 82300.29306 82300.29306 82300.29306 82300.29306 82300.29306 591695.8033 443457.2973 850087.258 819789.8126 511960.8739 517837.3452 767608.9973 421766.7366 370531.9706 522680.248 164600.5861 190630.9363 360117.7559 291028.2565 415409.3802 778341.7768 117.0468@1.31 89461.79247 56815.44493 71924.89533 42401.61644 47918.08703 36589.32407 71704.95238 65647.57195 38125.58278 47318.09871 12525.77536 1650.078993 14945.00117 1126.201805 855.2109629 1373.960804 5390.974672 7665.312935 4319.182534 4360.672859 28356.73737 16438.53152 14963.56245 17885.82371 4345.993211 21230.72221 18525.54795 13722.92481 2731.370582 18868.38807 4757.696228 188.1244@2.91 136231.574 136231.574 136231.574 136231.574 136231.574 136231.574 136231.574 136231.574 136231.574 136231.574 1735957.87 1652388.204 2570033.217 1881527.691 1527459.718 1849006.96 2993029.96 927303.3825 1149109.57 1773514.206 272463.1481 497866.9608 1067172.358 696686.512 1806779.856 3234551.878 231.1471@3.23 18754.80987 18754.80987 18754.80987 18754.80987 18754.80987 18754.80987 18754.80987 18754.80987 18754.80987 18754.80987 411447.7838 469375.3741 719259.7003 466832.0342 464742.5305 473027.5905 795485.2357 226103.0807 297255.6343 481874.2211 37509.61974 119481.8637 340571.5037 153130.9386 469689.0758 1075484.807 203.1149@2.93 7340.6952 16351.67444 25168.63561 22774.3818 10923.83958 35147.82458 17666.23867 14270.84723 12387.19853 2443459.958 2691683.014 4024141.835 2560785.363 2852387.586 2968778.333 4855183.903 1399023.11 1802074.354 2865625.239 16094.09632 5648.807424 26801.44671 18314.40186 530694.8216 15798.54446 755337.1257 3340.709254 1542977.018 960499.1145 2318826.471 5283518.213 203.1155@2.93 237818.019 237818.019 237818.019 237818.019 237818.019 237818.019 237818.019 237818.019 237818.019 237818.019 2305940.443 2793308.006 4031966.649 2625821.469 2592173.012 2768328.179 4682466.931 1385200.23 1770057.068 2681073.462 475636.0381 744442.9384 1516263.168 943014.6032 2278950.254 5105474.414 253.0917@1.45 6386.42946 6386.42946 6386.42946 6386.42946 6386.42946 6386.42946 6386.42946 6386.42946 6386.42946 6386.42946 132018.656 164038.5478 211811.1644 313899.0949 137652.8613 253396.318 250302.4365 175312.4653 94571.89872 119854.3313 12772.85892 61908.36079 123607.995 148226.9547 55540.61661 271517.8398 176.1053@1.29 1002.771657 1002.771657 1002.771657 1002.771657 1002.771657 1002.771657 1002.771657 1002.771657 1002.771657 1002.771657 166475.7715 119293.6958 258738.2849 207423.226 110353.034 163744.3693 251775.158 95224.74071 84806.39683 135512.8373 36922.23555 49476.14368 2005.543315 75212.63617 90913.32478 119007.7436 232731.3878 202.1399@2.35 18404.0459 18404.0459 18404.0459 18404.0459 18404.0459 18404.0459 18404.0459 18404.0459 18404.0459 18404.0459 273755.6522 241065.4356 514609.2749 368203.1566 268992.8721 323239.1581 513441.405 175485.0887 199070.5682 283500.8979 36808.0918 59640.75174 165209.9866 99623.96235 231815.406 643577.6211 287.2092@1.69 31611.99537 31611.99537 31611.99537 31611.99537 31611.99537 31611.99537 31611.99537 31611.99537 31611.99537 31611.99537 244015.5879 180119.898 342159.1132 328461.2234 190836.9864 223679.7552 375742.5181 139795.3949 142864.4508 218104.5343 63223.99073 65556.36653 154785.0335 114680.1919 209877.1351 382494.977 245.163@1.9 157637.515 157637.515 157637.515 157637.515 157637.515 157637.515 157637.515 157637.515 157637.515 157637.515 1199373.519 999641.8653 1762437.453 1272805.552 1226634.267 1066095.933 2258022.886 688569.8004 863029.7377 1303581.348 315275.0301 399665.9301 896659.2367 507919.0099 1135510.17 2086269.626 795.6103@1.08 15448.0795 15448.0795 15448.0795 15448.0795 15448.0795 15448.0795 15448.0795 15448.0795 15448.0795 15448.0795 54863.36462 52344.51626 62248.19856 73976.17985 111249.6599 64655.94279 83148.35393 68461.93005 30896.159 86085.9799 47046.08329 59257.3157 75163.21461 52669.0709 88671.73104 56406.8803 285.1938@1.91 27256.10972 27256.10972 27256.10972 27256.10972 27256.10972 27256.10972 27256.10972 27256.10972 27256.10972 27256.10972 286314.442 201132.1031 415380.9794 380575.7139 254644.4621 249095.0064 491375.5691 148484.0081 192230.0644 259056.2824 54512.21943 65684.82893 186872.6993 97924.88319 297859.5909 526854.8918 351.184@1.82 85216.71129 85216.71129 85216.71129 85216.71129 85216.71129 85216.71129 85216.71129 85216.71129 85216.71129 85216.71129 915342.3866 661631.9503 1315929.54 1247665.533 582300.8529 765909.2027 1307281.377 410534.5967 635033.3432 647620.1488 213985.9356 170433.4226 342493.9369 334039.0754 486193.4218 1255276.773 436.2667@1.19 1541.341365 1541.341365 1541.341365 1541.341365 1541.341365 1541.341365 1541.341365 1541.341365 1541.341365 1541.341365 25088.78222 56654.57027 61390.78694 33697.93793 28125.79731 32363.03427 47720.9823 58527.62802 7744.059103 41588.84663 33619.02651 3082.68273 38248.95364 48428.62137 29116.1448 22455.66153 43968.3242 517.3221@1.39 58550.90041 58550.90041 58550.90041 58550.90041 58550.90041 58550.90041 58550.90041 58550.90041 58550.90041 58550.90041 323518.3608 359767.2187 371495.1521 404840.5618 145478.1444 454821.3479 484257.5828 386172.5131 117101.8008 183571.7748 155257.5882 274691.3813 298513.4208 341403.2467 197546.8496 362274.8428 229.1315@3.57 15270.00629 15270.00629 15270.00629 15270.00629 15270.00629 15270.00629 15270.00629 15270.00629 15270.00629 15270.00629 149687.6016 169305.6065 294571.1414 164207.8382 158436.374 178387.5827 344970.8049 55098.95925 93597.80654 199131.2634 30540.01258 105727.1671 40916.98423 145636.4614 422301.5262 286.2311@1.44 2300.276659 2300.276659 2300.276659 2300.276659 2300.276659 2300.276659 2300.276659 2300.276659 2300.276659 2300.276659 33197.7489 37941.46259 61723.38872 54416.35862 23682.88611 38697.69663 37229.04873 23121.89429 6390.231302 21264.42648 4600.553318 13526.28936 14289.09521 19605.55661 24458.70727 34598.05818 221.0723@0.65 14163.73921 14163.73921 14163.73921 14163.73921 14163.73921 14163.73921 14163.73921 14163.73921 14163.73921 14163.73921 151673.0377 59790.37848 129526.1968 103683.2809 149440.2889 83810.58445 154781.2489 77017.61501 46726.78827 231229.5442 29572.75056 28327.47842 77229.13036 53067.71456 122104.5184 119758.9754 218.1158@1.65 36058.37269 5172.894119 4264.76677 1784.637017 4003.378389 108413.1632 110708.4506 178783.2207 95867.03754 103434.3611 152985.5183 116303.5069 91126.23838 59216.56208 118951.5928 41477.5911 41400.72478 52437.57175 64772.27148 115731.6139 180438.0615 356.2675@1.72 2205.332412 2205.332412 2205.332412 2205.332412 2205.332412 2205.332412 2205.332412 2205.332412 2205.332412 2205.332412 69011.09574 52676.12789 162620.7043 198521.8754 91994.43504 82490.6142 204886.0968 22743.47756 142329.2531 82432.59211 23816.18614 4410.664825 29535.34172 34034.74071 65115.86568 87989.10547 441.3432@1.35 18612.59242 1504.604393 272902.3946 218004.1485 339295.6919 343871.5937 252657.543 278042.9548 365969.8784 238632.9141 199653.3455 281131.8546 149507.8654 130072.2101 169519.5482 177402.698 260609.7734 300526.4338 190.0862@7.09 25141.43875 21093.82268 31181.42848 27485.93253 35602.14241 38208.50592 23718.03103 22568.40114 32351.78054 25150.06787 115240.7092 145699.8638 294829.2036 142167.4465 152619.7225 228684.3252 326561.4307 64031.23847 116215.0446 94029.92933 40827.78095 36587.2112 36253.49315 43085.98485 28900.39245 25413.45385 31662.01159 22838.60274 63144.30791 44086.58486 86590.89351 192539.2079 204.1363@1.21 12439.28294 12439.28294 12439.28294 12439.28294 12439.28294 12439.28294 12439.28294 12439.28294 12439.28294 12439.28294 109346.4169 64997.96359 195190.3009 179035.8584 60187.42603 125121.951 187782.8301 64331.6787 35996.13708 62911.55309 40717.55729 31159.2417 24878.56588 58514.16926 72140.83791 145184.6209 116.0838@1.54 1802.029524 3221.865684 68119.00986 63863.19323 75072.21397 64303.48617 55085.54208 39027.12703 61676.09144 39499.4293 36967.69452 59113.79319 19475.59165 56234.16714 16582.64184 64101.26219 88418.59905 477.2756@1.23 7743.555841 7743.555841 7743.555841 7743.555841 7743.555841 7743.555841 7743.555841 7743.555841 7743.555841 7743.555841 55479.62169 134920.2663 148976.3844 15487.11168 35026.12323 70734.03827 32957.03268 79962.29834 43992.4646 51593.29646 105074.8764 105772.8212 87778.42263 267.1056@1.35 1947.056168 11531.66733 886923.7866 774406.3931 1217504.18 1258501.497 689491.746 911035.4355 1141497.114 705695.9943 488070.5346 865880.3135 395569.4592 422302.3628 1733.05068 593768.1543 693843.6073 617304.0417 1088426.216 523.3366@1.77 5778.521073 5778.521073 5778.521073 5778.521073 5778.521073 5778.521073 5778.521073 5778.521073 5778.521073 5778.521073 125758.9752 58641.82475 21085.04949 53199.15887 66369.16603 19505.41126 151971.7312 14104.51898 38614.52494 11557.04215 35703.26005 27629.9604 21651.81726 63197.77053 85288.92219 259.1786@1.75 28533.02565 22131.71338 79155.86754 400704.1141 338109.0911 636746.3992 589118.0202 397576.8131 406503.9067 908616.2682 280318.7157 287901.0759 398193.5974 150176.3617 200386.3645 1850.872847 542071.4605 219917.6451 657746.0901 731589.7747 257.1055@1.02 1927.556001 1899.734705 79142.52691 46579.71026 105520.1662 107822.8509 57958.44863 82188.14615 111498.3521 54329.74107 36163.70203 60847.05942 20321.86706 23247.39512 34298.49505 46743.75418 42668.52259 116082.5289 112.0272@1.89 825399.708 165141.4065 352949.1845 273362.8844 190809.151 331004.0884 156013.7662 204278.3335 159891.2804 220676.0913 175302.8208 261408.4058 138333.9204 172494.669 133191.7759 135337.6328 174608.6343 129268.9975 142271.0541 245702.8944 212308.3181 103883.1951 176296.1483 159717.9345 195962.6311 205200.7726 213466.8169 142051.8708 201167.794 204804.9908 250048.4633 121556.3957 258.0849@1.78 82699.11285 2239.255798 3923.156394 1258.435589 1550.671285 48865.65206 45191.26804 34004.62112 50257.19309 39596.59193 35301.93737 64376.76555 11549.29724 36440.90141 16674.47559 10636.29751 56831.42647 17726.83531 23429.87618 9158.733518 59525.95291 68758.02853 104.0474@3.03 2592270.291 560275.2186 1014861.527 973443.8807 615798.5405 2074712.02 558016.938 815816.7595 557112.2015 1011216.456 1917257.737 1590873.284 1051696.892 1052873.984 1158835.545 1146400.633 974160.3108 967192.2871 1328248.901 1133412.897 739810.4014 357525.9475 728629.749 790430.0485 991600.66 474272.0502 986534.6972 541717.1794 1159924.005 1039844.649 1079847.656 1214608.535 549.3695@1.34 2571.757367 2571.757367 2571.757367 2571.757367 2571.757367 2571.757367 2571.757367 2571.757367 2571.757367 2571.757367 151008.802 274832.3247 5143.514734 48495.12223 106185.7301 75961.29196 218622.9969 253556.5418 146715.9982 201333.4903 169781.6752 194573.459 61735.51571 181957.8922 291504.168 133909.3917 268.0619@0.64 1496.430363 19845.95997 4006.752563 2935.619347 7450.207831 3619.245358 3364.014235 907.3865431 3021.757847 564816.5816 310195.4836 490571.4293 435909.5244 571914.2305 405186.1298 593243.5592 363544.8536 172364.4329 652685.4002 9798.114412 1850.725212 2903.6481 3152.828821 178410.0144 4265.714873 195850.3746 12154.3561 311885.7462 257320.3731 492087.2372 480971.8516 169.9966@0.59 1208622.502 240957.7229 669581.635 318775.2234 170475.9127 144867.5549 199760.0057 100305.5585 107207.674 560472.9014 9860.374336 12381.86398 12942.54669 18142.28656 21650.13324 8648.271642 15346.42268 13264.98479 7254.110857 9866.12835 14345.34017 9226.503358 9652.152072 10856.25782 11446.24663 12129.43772 9108.102399 39389.3184 108126.6745 126093.8516 11107.83385 12635.61846 224.0716@0.65 1463.720798 1601.176194 1434.350442 3105.398435 2980.861544 9226.710592 6185.597759 2999.862943 2978.146568 4525.414428 533208.3959 270436.1278 392648.4103 360226.0417 509078.5417 359436.3778 511837.8992 291867.3734 184141.0593 556691.1745 9251.823451 4597.122302 7497.669418 3249.378816 163995.8959 4566.950277 188182.5769 12575.61244 260630.7065 220976.7309 444676.9334 383939.4542 537.3441@1.55 16918.5882 18377.27381 5967.900093 2845.881287 6268.370959 3808.27252 20338.23121 1589.114006 4626941.928 3989739.803 5338052.924 5100383.378 4143482.399 4148215.592 5869570.542 3380684.085 3398370.671 4348912.607 1875.728178 1991257.294 21206.97518 2252489.609 26623.46528 3199159.133 2925927.297 4022878.048 5423612.015 562.263@0.66 381170.9944 272858.9588 322007.338 183136.798 223669.905 443410.4261 307766.6002 328604.927 319208.9371 423435.5129 197518.3113 41702.60951 74830.24022 69931.42097 107224.3989 54535.39118 118582.0648 51757.08603 31221.23185 621.2228914 150590.1689 227563.8695 65185.59713 151051.3524 197003.107 217510.0901 33029.06242 72283.37171 85017.30367 85058.50153 133076.164 23974.47903 509.3834@1.79 2217.979882 2217.979882 2217.979882 2217.979882 2217.979882 2217.979882 2217.979882 2217.979882 2217.979882 2217.979882 262144.1849 200957.1971 278372.2071 202702.5381 281123.7534 159178.9631 318093.9296 121054.8303 277161.2904 274080.562 109012.4876 129273.9478 278266.2013 109479.1821 371838.8894 198485.9838 251.0939@1.42 41834.36115 11300.11045 35474.13278 33204.1948 10305.1117 35441.83384 13268.73975 32132.515 9313.023041 24961.11654 491127.2021 422192.9737 565182.677 582782.939 370949.4794 474488.9054 575715.6516 402478.7946 244625.7623 416141.2023 9927.958924 13879.2117 38749.67197 13385.42371 208554.2468 27160.32353 239649.8032 10109.52175 332350.4888 336977.7374 341503.2503 575638.1182 203.1157@1.83 326351.6645 107894.7587 132567.1137 123806.3454 95235.91101 89921.20497 106887.983 99418.43567 114802.2073 90025.52577 618813.6478 327789.5037 1034644.427 375496.7131 314254.5287 288168.5701 407260.5987 307497.3286 268448.6846 429029.3525 80045.10525 111535.2474 76020.44584 76930.06564 628047.1731 92099.97448 214160.7485 126310.8943 205506.0357 181771.7918 348048.5487 269861.851 398.1395@0.66 359821.6883 174750.358 239945.4587 82540.80196 108531.4692 326441.0878 129523.814 224417.6891 477667.6656 260959.6801 29660.53581 78242.88483 10664.40043 61166.8421 30942.58834 54800.76123 52311.24581 21130.75946 19507.67881 2565.79622 62489.62758 106310.2852 60967.75846 98365.6626 98214.01811 138340.5471 35808.96205 24588.12936 54010.97049 63995.30632 140710.066 4642.756289 188.1051@6.46 58036.9843 108561.6396 63159.53242 42950.81396 48258.23817 75562.61982 29359.90002 88284.46222 77157.18899 85402.85799 1148196.225 1073609.756 1910541.502 1011419.297 851708.734 1346413.482 2009892.585 521581.5826 757345.3055 849692.7463 95752.66239 34697.94985 33257.23974 34599.92028 121898.8468 17121.9467 174505.6831 112630.8629 518234.4364 345058.9046 711880.7338 1434688.242 276.1317@1.37 4530.969649 4682.02156 3504.218727 1654.578798 11965.01393 1353.005806 12666.00627 841.4580146 13092.44709 3533.426116 1671444.882 1309402.341 1649711.592 1420311.177 1664283.995 1429762.311 1855597.394 1233362.268 1450746.85 1654749.299 8031.621121 11832.53566 7168.864984 3221.253424 540108.1829 8405.828953 900791.4188 22061.73365 1301263.487 931501.8347 1623885.672 1856701.46 283.1013@1.42 24174.65454 2000.215603 27204.52305 239971.3577 209899.64 332328.7662 345369.2684 204410.6727 265481.7457 290340.5558 174338.8829 123632.3367 225078.3034 946.792896 123389.5866 3200.585393 123196.0475 195792.8822 169885.0424 144024.7237 260932.2776 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Mass RT CAS ID KEGG Glutamic Acid C5H9NO4 147.053 7.55 56-86-0 C00025 Creatinine C4H7N3O 113.059 6.84 60-27-5 C00791 Proline C5H9NO2 115.0633 8.11 147-85-3 C00148 N-Formylmethionine C6H11NO3S 177.0461 1.9 4289-98-9 C03145 2-Hydroxybutyric acid C4H8O3 104.0474 1.87 600-15-7 C05984 Methylglyoxal? C3H4O2 72.021 2.29 78-98-8 C00546 5-Aminopentanoate C5H11NO2 117.0789 6.49 660-88-8 C00431 Pipecolinic Acid C6H11NO2 129.0791 7.58 3105-95-1 C00408 Glutaric Acid C5H8O4 132.0537 7.52 110-94-1 C00489 Lysine C6H14N2O2 146.1054 21.16 56-87-1 C00047 Phenylpyruvic Acid C9H8O3 164.0477 1.48 114-76-1 C00166 Melilotate C9H10O3 166.0632 1.32 495-78-3 C01198 Phenylacetylglycine C10H11NO3 193.074 1.61 500-98-1 C05598 N-Acetylphenylalanine C11H13NO3 207.0895 1.92 2018-61-3 C03519 2-Hydroxyphenylacetic Acid C8H8O3 152.0476 1.12 611-71-2 C01983 Indole C8H7N 117.0493 1.32 120-72-9 C00463 3-Hydroxyanthranilic Acid C7H7NO3 153.0376 1.75 548-93-6 C00632 Indole-3-Acetamide C10H10N2O 174.0897 6.85 879-37-8 C02693 Kynurenic Acid C10H7NO3 189.0431 1.87 492-27-3 C01717 5-Hydroxyindoleacetic Acid C10H9NO3 191.0515 1.79 54-16-0 C05635 Indoxyl Sulfate C8H7NO4S 213.0101 0.64 2642-37-7 0 3-Hydroxyphenylacetic Acid C8H8O3 152.0476 1.12 621-37-4 C05593 Gentisic Acid C7H6O4 154.0336 0.98 490-79-9 C00628 Homovanillic Acid C9H10O4 182.0582 1.48 306-08-1 C05582 4-Hydroxyphenyllactate C9H10O4 182.0582 1.49 6482-98-0 C03672 4-Hydroxy-3-Methoxyphenylglycol C9H12O4 184.0737 1.24 67423-45-4 C05594 Vanillylmandelic Acid C9H10O5 198.0531 1.49 55-10-7 C05584 Methylmalonic Acid C4H6O4 118.0265 0.94 516-05-2 C02170 3-Hydroxymethylglutaric Acid C6H10O5 162.0526 6.73 503-49-1 C03761 Citraconic Acid C5H6O4 130.0268 1.79 498-23-7 C02226 3-Methy2-Oxopentanoic Acid C6H10O3 130.0632 1.21 1460-34-0 C00671 Ketoleucine C6H10O3 130.0632 1.21 816-66-0 C00233 Leucine C6H13NO2 131.0948 5.8 328-39-2 C00123 Isoleucine C6H13NO2 131.0948 6.02 73-32-5 C00407 N-Acetylmethionine C7H13NO3S 191.0517 1.78 1115-47-5 C02712 Glycosylthreonine C10H19NO8 281.1215 1.31 0 Glycosylcysteine? C9H17NO7S 283.0732 3.18 0 Glycosylaspartic Acid C10H17NO9 295.0986 8.01 0 Glycosylarginine C12H24N4O7 336.1628 1.13 0 Taurine C2H7NO3S 125.0149 4.39 107-35-7 C00245 Fumaric Acid C4H4O4 116.0109 6.72 110-17-8 C00122 Succinic Acid C4H6O4 118.0265 6.79 110-15-6 C00042 Malic Acid C4H6O5 134.0216 6.61 97-67-6 C00149 Oxoglutaric Acid C5H6O5 146.0221 5.6 328-50-7 C00026 Aconitic Acid C6H6O6 174.0057 7.35 499-12-7 C00417 Citric Acid C6H8O7 192.0272 7.96 77-92-9 C00158 Glucose C6H12O6 180.0637 2.8 Lactic Acid C3H6O3 90.0323 2.29 79-33-4 C00186 Pyruvate C3H4O3 88.016 1.57 127-17-3 C00022 Pantothenic Acid C9H17NO5 219.1109 2.92 79-83-4 C00864 Ribose C5H10O5 150.0532 1.94 50-69-1 C08353 Purine C5H4N4 120.0425 1.97 120-73-0 C15587 Xanthine C5H4N4O2 152.034 1.75 69-89-6 C00385 Uric Acid C5H4N4O3 168.0287 2.55 69-93-2 C00366 5-Hydroxyisourate C5H4N4O4 184.0231 1.36 C11821 GAR riboside C7H14N2O5 206.079 6.12 0 Thymidine C10H14N2O5 242.0835 1.17 50-89-5 C00214 Uridine C9H12N2O6 244.07 1.62 58-96-8 C00299 dTMP C10H15N2O8P 322.0463 7.65 365-07-1 C00364 2-Methyladenosine C11H15N5O4 281.1243 1.81 2140-79-6 C04779 GDP-Mannose C16H25N5O16P2 605.0804 7.92 3123-67-9 C00096 Maleamate C4H5NO3 115.0274 1.92 557-24-4 C01596 Maleic Acid C4H4O4 116.011 0.96 110-16-7 C01384 Nicotinic Acid (Vit B3)? C6H5NO2 123.0404 1.65 59-67-6 C00253 N1-Methy4-Pyridone-5-Carboxamide(4-PY) C7H8N2O2 152.0688 2.7 769-49-3 C05843 Nicotinamide Riboside C11H13NO6 255.0855 6.87 C05841 Dehydroascorbic Acid C6H6O6 174.0113 1.26 490-83-5 C05422 Glucuronolactone C6H8O6 176.0327 5.04 32449-92-6 C02670 N-Acetycysteine C5H9NO3S 163.0366 6.41 616-91-1 C06809 4-Pyridoxic Acid C8H9NO4 183.0556 1.5 82-82-6 C00847 Menaquinone (Vit K2) C31H40O2 444.3102 1.08 11032-49-8 C00828 Ribitol C5H12O5 152.0687 2.71 488-81-3 C00474 Fructose C6H12O6 180.0636 2.3 59-23-4 C01582 Sorbitol C6H14O6 182.0791 3.31 50-70-4 C00749 Myo-Inositol C6H12O6 180.0637 3.8 87-89-8 C00137 Lithocholic Acid C24H40O3 376.3024 1.22 434-13-9 C03990 Taurolithocholic Acid C26H45NO5S 483.3125 1.35 516-90-5 C02592 Taurodeoxycholate C26H45NO6S 499.3005 1.19 C05463 4-Hydroxynonenal C9H16O2 156.1152 1.21 75899-68-2 0 4-Hydroxynonenal Glutathione C19H33N3O8S 463.1884 1.57 0 Archidonoyl Glycine C22H35NO3 361.2717 1.12 179113-91-8 0 Mevalolactone C6H10O3 130.0632 1.22 503-48-0 0 Heptanoic Acid C7H14O2 130.0997 1.6 111-14-8 C17714 Ethylmalonic Acid C5H8O4 132.0537 7.52 601-75-2 0 Suberic Acid C8H14O4 174.0896 6.85 505-48-6 C08278 "1,9-Nonanedioate" C9H16O4 188.105 6.46 123-99-9 C08261 10-Hydroxydecanoate C10H20O3 188.1412 1.22 1679-53-4 C02774 Lauric Acid C12H24O2 200.1778 1.14 143-07-7 C02679 Heptadecanoic Acid C17H34O2 270.2553 1.11 506-12-7 0 Oleic Acid C18H34O2 282.256 1.09 112-80-1 C00712 Stearic Acid C18H36O2 284.2716 1.1 57-11-4 C01530 Arachidonic Acid C20H32O2 304.2395 1.08 506-32-1 C00219 Leukotriene B4 C20H32O4 336.2417 1.22 71160-24-2 C02165 "Leukotoxin B (12,13-Eode)" C18H32O3 296.2352 1.13 503-07-1 C08368 "Leukotoxin A (9,10-Eode)" C18H32O3 296.2353 1.14 6814-52-4 0 8-Epi-Prostaglandin F2A C20H34O5 354.2511 1.29 27415-26-5 C13809 Thromboxane B2 C20H34O6 370.2466 1.33 54397-85-2 C05963 "2,3-Dinor-Thromboxane B2" C18H30O6 342.2072 1.92 63250-09-9 0 D12-Prostaglandin J2 C20H30O4 334.204 1.49 87893-54-7 C05958 11-Dehydro-Thromboxane B2 C20H32O6 368.2083 1.12 67910-12-7 C05964 Ricinoleic Acid C18H34O3 298.251 1.17 141-22-0 C08365 Arotinoid Acid C24H28O2 348.214 1.12 71441-28-6 C15634 "5,8,11,14-Eicosatetraynoic Acid" C20H24O2 296.1848 0.66 1191-85-1 0 2-Hydroxymyristic Acid C14H28O3 244.2037 1.13 2507-55-3 0 (+/-)9-HODE C18H32O3 296.2353 1.14 98524-19-7 0 (+/-)13-HODE C18H32O3 296.2353 1.14 73804-64-5 0 13(S)-HODE C18H32O3 296.2353 1.14 29623-28-7 C14762 13(S)-HPODE C18H32O4 312.2297 1.37 33964-75-9 C04717 "15-Deoxy-D12,14-Prostaglandin J2" C20H28O3 316.2079 1.44 87893-55-8 C14717 9(S)-HPODE C18H32O4 312.2297 1.37 29774-12-7 C14827 9(S)-HODE C18H32O3 296.2353 1.14 73543-67-6 C14767 "Phosphatidic Acid, Dipalmitoyl" C35H69O8P 648.481 1.07 71065-87-7 0 1-Oleoylglycerol C21H40O4 356.292 1.08 111-03-5 0 2-Arachidonoylglycerol C23H38O4 378.2702 1.22 53847-30-6 C13856 Beta-Carotene C40H56 536.45 1.21 7235-40-7 C02094 Diethyl Oxalpropionate C9H14O5 202.085 7.15 759-65-9 C04067 Estradio17Alpha C18H24O2 272.1807 1.29 57-91-0 Corticosterone C21H30O4 346.2103 1.14 50-22-6 C02140 Cortexolone C21H30O4 346.2103 1.14 152-58-9 C05488 Cortisol C21H30O5 362.2054 1.19 50-23-7 C00735 Farnesyl Diphosphate C15H28O7P2 382.1425 0.65 13058-04-3 C00488 Cholesterol Sulfate C27H46O4S 466.3111 0.62 1256-86-6 C18043 5Allotetrahydrocortisol C21H34O5 366.2359 1.25 302-91-0 0 Adrenoyl Ethanolamide C24H41NO2 375.3087 1.07 150314-35-5 C13829 Arachidonyol Dopamine C28H41NO3 439.3283 1.09 199875-69-9 C12271 Glyceric Acid C3H6O4 106.0266 2.97 14028-62-7 C00258 4-Hydroxy-2-Oxoglutaric Acid C5H6O6 162.0175 1.4 C01127 Methyl Acetoacetate C5H8O3 116.0474 0.72 105-45-3 0 Diacetyl C4H6O2 86.0366 1.69 431-03-8 C00741 Caffeic Acid C9H8O4 180.0423 1.26 331-39-5 C01481 N-Phenylacetyl Pyroglutamic Acid C13H13NO4 247.0823 0.61 0 Resorcinol C8H8O3 152.0476 1.12 102-29-4 C12064 3-Amino-5-Hydroxybenzoic Acid C7H7NO3 153.0376 1.75 76045-71-1 0 "2,4-Dihydroxypteridine" C6H4N4O2 164.0318 1.82 487-21-8 C03212 Lyxose C5H10O5 150.0532 1.94 1114-34-7 C00476 2-Methylmalate C5H8O5 148.0371 1.74 2306-22-1 C00815 Shikimic Acid C7H10O5 174.0628 5.28 138-59-0 C00493 3-Dehydroshikimic Acid C7H8O5 172.04 1.35 2922-42-1 C02637 Benzoic Acid C7H6O2 122.0368 1.1 65-85-0 C00180 Benzyl Alcohol C7H8O 108.0576 1.17 100-51-6 C00556 Hydrocortisone Acetate? C23H32O6 404.2102 1.23 50-03-3 C02821 "2',4'-Dihydroxyacetophenone" C8H8O3 152.0476 1.12 89-84-9 C03663 Xylose C5H10O5 150.0532 1.94 58-86-6 C01394 Succinic Anhydride C4H4O3 100.0163 1.42 108-30-5 C19524 3-Hydroxybenzaldehyde C7H6O2 122.0369 1.65 100-83-4 C03067 "2,3-Diaminopropionic Acid" C3H8N2O2 104.0475 3.03 1482-97-9 C03401 6-Methylthiopurine C6H6N4S 166.0272 1.65 50-66-8 C16614 17-Phenytrinor-Prostaglandin E2 C23H30O5 386.2155 1.15 38315-43-4 0 "Win 55,212-2" C27H26N2O3 426.1955 0.94 131543-23-2 0 Acetyfarnesycysteine C20H33NO3S 367.2119 1.09 135304-07-3 0 AGGC (N-AcetyS-geranylgeranycysteine ) C25H41NO3S 435.2736 1.11 139332-94-8 0 2-Fluoropalmitic Acid C16H31FO2 274.2416 1.12 89270-22-4 0 Farnesylthioacetic Acid C17H28O2S 296.1847 0.66 135784-48-4 0 4-Hydroxyphenylretinamide C26H33NO2 391.2461 1.32 65646-68-6 0 Diindolylmethane C17H14N2 246.1174 1.85 01968-05-4 0 769.608@1.14 769.608 1.14 130.0997@1.6 C6H14N2O 130.0997 1.6 372.2213@1.12 C23H32O4 372.2213 1.12 425.3492@1.15 C25H47NO4 425.3492 1.15 122.0369@1.65 C6H6N2O 122.0369 1.65 341.2908@1.23 C20H39NO3 341.2908 1.23 767.5892@1.52 C44H82NO7P 767.5892 1.52 450.3315@1.09 C31H46O2 450.3315 1.09 211.0848@1.96 C10H13NO4 211.0848 1.96 493.3176@1.55 C24H48NO7P 493.3176 1.55 519.3383@1.43 C26H50NO7P 519.3383 1.43 771.5795@1.03 C43H82NO8P 771.5795 1.03 267.104@1.5 C10H13N5O4 267.104 1.5 281.1217@1.4 C11H15N5O4 281.1217 1.4 144.1153@1.69 C8H16O2 144.1153 1.69 124-07-2 521.3485@1.42 C26H52NO7P 521.3485 1.42 288.0478@2.91 C10H12N2O8 288.0478 2.91 232.131@1.56 C13H16N2O2 232.131 1.56 197.0684@1.96 C9H11NO4 197.0684 1.96 757.5628@1.26 C42H80NO8P 757.5628 1.26 481.3144@1.8 C23H48NO7P 481.3144 1.8 495.3185@1.37 C24H50NO7P 495.3185 1.37 337.2526@1.15 C20H35NO3 337.2526 1.15 328.2376@1.67 C22H32O2 328.2376 1.67 117.0468@1.31 C3H7N3O2 117.0468 1.31 188.1244@2.91 C7H16N4O2 188.1244 2.91 231.1471@3.23 C11H21NO4 231.1471 3.23 203.1149@2.93 C9H17NO4 203.1149 2.93 203.1155@2.93 C10H13N5 203.1155 2.93 253.0917@1.45 C9H11N5O4 253.0917 1.45 176.1053@1.29 C10H12N2O 176.1053 1.29 486-56-6 202.1399@2.35 C8H18N4O2 202.1399 2.35 287.2092@1.69 C15H29NO4 287.2092 1.69 245.163@1.9 C12H23NO4 245.163 1.9 795.6103@1.08 C46H86NO7P 795.6103 1.08 285.1938@1.91 C15H27NO4 285.1938 1.91 351.184@1.82 C22H25NO3 351.184 1.82 436.2667@1.19 C21H41O7P 436.2667 1.19 517.3221@1.39 C26H48NO7P 517.3221 1.39 229.1315@3.57 C11H19NO4 229.1315 3.57 286.2311@1.44 C20H30O 286.2311 1.44 68-26-8 221.0723@0.65 C8H15NO4S 221.0723 0.65 218.1158@1.65 C12H14N2O2 218.1158 1.65 356.2675@1.72 C20H36O5 356.2675 1.72 441.3432@1.35 C25H47NO5 441.3432 1.35 190.0862@7.09 C7H14N2O4 190.0862 7.09 204.1363@1.21 C9H20N2O3 204.1363 1.21 116.0838@1.54 C6H12O2 116.0838 1.54 477.2756@1.23 C23H44NO7P 477.2756 1.23 267.1056@1.35 C9H17NO8 267.1056 1.35 523.3366@1.77 C26H54NO7P 523.3366 1.77 259.1786@1.75 C13H25NO4 259.1786 1.75 257.1055@1.02 C10H15N3O5 257.1055 1.02 2140-61-6 112.0272@1.89 C4H4N2O2 112.0272 1.89 258.0849@1.78 C10H14N2O6 258.0849 1.78 104.0474@3.03 C4H8O3 104.0474 3.03 549.3695@1.34 C28H56NO7P 549.3695 1.34 86288-90-1 268.0619@0.64 268.0619 0.64 462-10-2 C01817 169.9966@0.59 C3H7O6P 169.9966 0.59 591-57-1 C00118 224.0716@0.65 C10H12N2O4 224.0716 0.65 2147-61-7 C02794 537.3441@1.55 537.3441 1.55 84062-61-3 0 562.263@0.66 C34H34N4O4 562.263 0.66 553-12-8 C02191 509.3834@1.79 509.3834 1.79 74430-89-0 0 251.0939@1.42 C10H13N5O3 251.0939 1.42 958-09-8 C00559 203.1157@1.83 C11H13N3O 203.1157 1.83 20696-57-5 C00977 398.1395@0.66 C15H22N6O5S 398.1395 0.66 29908-03-0 C00019 188.1051@6.46 C8H16N2O3 188.1051 6.46 1946-82-3 C12989 276.1317@1.37 C11H20N2O6 276.1317 1.37 997-68-2 C00449 283.1013@1.42 C10H13N5O5 283.1013 1.42 118-00-3 C00387 METABOLITES_END #END