#METABOLOMICS WORKBENCH xufei_20200130_013037 DATATRACK_ID:1913 STUDY_ID:ST001324 ANALYSIS_ID:AN002203 PROJECT_ID:PR000901 VERSION 1 CREATED_ON March 9, 2020, 2:25 pm #PROJECT PR:PROJECT_TITLE Pacific abalone metabonomics: exposure to environmental heat stress PR:PROJECT_TYPE LC-MS quantitative analysis PR:PROJECT_SUMMARY Group comparative nontarget-metabolomics study on samples from digestive gland PR:PROJECT_SUMMARY of Pacific abalone PR:INSTITUTE Institute of Oceanology, Chinese Academy of Sciences PR:LAST_NAME Xu PR:FIRST_NAME Fei PR:ADDRESS 7 Nanhai Road, Qingdao, Shandong, 266071, China PR:EMAIL xufei@qdio.ac.cn PR:PHONE +86-13791940813 #STUDY ST:STUDY_TITLE Metabolomics Adaptation of Juvenile Pacific Abalone Haliotis discus hannai to ST:STUDY_TITLE Heat Stress ST:STUDY_SUMMARY We compared two groups of abalones (from the same population) with different ST:STUDY_SUMMARY temperature acclimation history, through their survival at acute heat treatment ST:STUDY_SUMMARY and metabolites changes. The results indicated significantly higher survival for ST:STUDY_SUMMARY the high temperature acclimation group. Both groups experienced mitochondrial ST:STUDY_SUMMARY homeostasis break down during heat treatment, while the higher temperature ST:STUDY_SUMMARY acclimation group accumulated more metabolites beneficial to metabolic ST:STUDY_SUMMARY homeostasis, including various dipeptides, antioxidants, and neuroprotective ST:STUDY_SUMMARY substances. ST:INSTITUTE Institute of Oceanology, Chinese Academy of Sciences ST:LAST_NAME Xu ST:FIRST_NAME Fei ST:ADDRESS 7 Nanhai Road, Qingdao, Shandong, 266071, China ST:EMAIL xufei@qdio.ac.cn ST:PHONE +86-13791940813 #SUBJECT SU:SUBJECT_TYPE Invertebrate SU:SUBJECT_SPECIES Haliotis discus hannai SU:TAXONOMY_ID 42344 SU:WEIGHT_OR_WEIGHT_RANGE 2.17 ± 0.56 g #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 Quality control QC01 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC02 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC03 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC04 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC05 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC06 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_1 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_2 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_3 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_4 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_5 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_6 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_7 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_8 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_9 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_1 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_2 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_3 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_4 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_5 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_6 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_7 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_8 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_9 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_1 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_2 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_3 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_4 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_5 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_6 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_7 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_8 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_9 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_1 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_2 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_3 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_4 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_5 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_6 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_7 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_8 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_9 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg #COLLECTION CO:COLLECTION_SUMMARY Hepatopancreas tissue was dissected from four groups of juvenile abalones (L, H, CO:COLLECTION_SUMMARY LH and HH) on ice, washed by deionized water and drain with a neutral filter. CO:SAMPLE_TYPE new #TREATMENT TR:TREATMENT_SUMMARY Within each group, tissues from three abalones were mixed together and ground TR:TREATMENT_SUMMARY into powder in liquid nitrogen for subsequent metabolite extraction and TR:TREATMENT_SUMMARY metabonomics-based analysis. In this way, nine biological replications were TR:TREATMENT_SUMMARY produced for each group. Samples were stored in liquid nitrogen. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 50 mg of sample was taken and placed in an Eppendorf tube, followed by the SP:SAMPLEPREP_SUMMARY addition of 1000 µl extraction solvent containing an internal target (V SP:SAMPLEPREP_SUMMARY methanol : V acetonitrile : V water = 2 : 2 : 1, containing internal standard 2 SP:SAMPLEPREP_SUMMARY µg/ml). The mixture was homogenized in ball mill for 4 min at 45 Hz, then SP:SAMPLEPREP_SUMMARY ultrasound treated for 5min (incubated in ice water). After homogenization for 3 SP:SAMPLEPREP_SUMMARY times, the mixture was incubated for 1 h at -20 °C to precipitate proteins. SP:SAMPLEPREP_SUMMARY Centrifugation was performed at 12000 rpm for 15 min at 4 °C. A total of 825 SP:SAMPLEPREP_SUMMARY µl supernatant was carefully transferred into a fresh Eppendorf tube, and dried SP:SAMPLEPREP_SUMMARY in a vacuum concentrator without heating. 200 µl extraction solvent (V SP:SAMPLEPREP_SUMMARY acetonitrile: V water = 1:1) was then added for reconstitution, followed by SP:SAMPLEPREP_SUMMARY vortex 30 s and sonicated for 10 min (4 °C water bath), centrifuge for 15 min SP:SAMPLEPREP_SUMMARY at 12000 rpm (4 °C). 75 µl supernatant was transferred into a fresh 2 ml LC/MS SP:SAMPLEPREP_SUMMARY glass vial for UHPLC-QTOF-MS analysis, while another 20 µl was taken from each SP:SAMPLEPREP_SUMMARY sample and pooled as QC samples. Six technical replicates were conducted to QC SP:SAMPLEPREP_SUMMARY sample with 75 µL each for UHPLC-QTOF-MS analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME LC-MS-Q211.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UHPLC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Waters Acquity UPLC BEH Amide (100 x 2.1mm, 1.7µm) CH:FLOW_GRADIENT 40%-95% B CH:FLOW_RATE 500 µL/min CH:METHODS_FILENAME LC-MS-Q211.pdf CH:SOLVENT_A 25 mM NH4OAc and 25 mM NH4OH in water (pH = 9.75) CH:SOLVENT_B acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5600 TripleTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS raw data files were converted to the mzXML format using ProteoWizard, and MS:MS_COMMENTS processed by R package XCMS (version 3.2). The preprocessing results generated a MS:MS_COMMENTS data matrix that consisted of the retention time, mass-to-charge ratio (m/z) MS:MS_COMMENTS values, and peak intensity. R package CAMERA was used for peak annotation after MS:MS_COMMENTS XCMS data processing. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS mV*s MS_METABOLITE_DATA_START Samples QC01 QC02 QC03 QC04 QC05 QC06 H_1 H_2 H_3 H_4 H_5 H_6 H_7 H_8 H_9 HH_1 HH_2 HH_3 HH_4 HH_5 HH_6 HH_7 HH_8 HH_9 L_1 L_2 L_3 L_4 L_5 L_6 L_7 L_8 L_9 LH_1 LH_2 LH_3 LH_4 LH_5 LH_6 LH_7 LH_8 LH_9 Factors Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Maleamic acid 5755.330929 6602.2047 6495.89185 6722.056438 6784.211765 6155.914667 684.1388333 2570.606012 684.6856923 3084.731182 1463.3885 632.7461667 2852.758968 2643.864931 1081.387125 15341.31529 17556.4882 5802.731 12645.26 3388.357875 5470.805063 4693.983733 3558.724107 14229.985 2540.630304 1219.514739 681.0150625 2661.160014 1788.9104 2300.289095 1061.567526 2784.902111 1848.37415 14961.87465 7745.428688 11486.798 5702.046533 9786.387 10777.69763 8576.432526 13892.53125 15466.70565 Nicotinate 13972.2645 14062.73524 16421.3805 16720.91667 16235.87407 16089.13387 13350.83406 11155.92917 15375.58372 11822.42854 18299.89511 14650.342 10631.49159 13256.71087 12369.12889 14406.4874 14579.32476 15140.20765 16753.14 9148.533333 12871.3448 14315.15531 15720.67867 13258.672 16708.34171 14867.253 17340.631 13475.87246 14639.17608 17811.26308 14444.39792 11416.82182 14111.981 13325.59417 10642.92308 14440.98029 12385.62 13721.09786 14261.48308 13489.74206 14893.08308 14568.25588 Taurine 524242.7611 544816.5652 566095.2251 573732.0743 577418.55 589922.8296 559678.5095 480151.3158 568784.7325 510977.1044 506262.2638 555425.6042 513137.9518 561216.4494 505266.4555 576562.5905 542160.5979 624444.0484 523020.6035 501819.9141 538216.8908 504421.8068 535923.62 537190.6142 482262.0777 484784.0912 537311.4253 513284.719 547607.4063 533047.9921 505090.5916 476880.1314 570540.5373 417591.301 501823.2255 486776.0486 494015.5535 486811.1627 491513.3836 480677.5119 557384.3924 520342.9095 Thymine 25329.01733 24870.75867 26440.21713 26690.4572 23425.2 25630.595 13587.54518 48242.70078 26035.62184 18426.22714 60901.29348 19855.44065 28565.50638 48094.17633 30782.27321 29898.10547 23404.93393 28264.00339 47202.3767 7391.000714 38883.27919 31947.58476 26175.8 48177.93405 10644.89562 23149.75073 19658.35714 24843.2018 18744.17231 15952.72667 5819.870571 6713.164 7764.601219 13554.66817 13871.85935 8815.644444 10880.86692 14494.34856 11721.79868 7420.908724 19315.8735 6123.546 Fluorouracil 18054.04073 18677.615 17282.36339 19782.75865 17541.2468 20610.8389 23111.37231 19779.32115 26163.53715 22754.559 20162.72037 13787.20044 10822.27829 15391.73117 17968.07643 34004.32661 28864.91519 68107.3543 34152.516 24905.051 13819.84915 12678.64104 13315.75385 15712.89571 9875.6736 9412.691278 13772.85519 9258.448412 9831.195294 11068.88917 16767.46575 16341.98947 11486.97162 11467.793 9898.756571 14353.50418 21119.6488 20039.6983 15899.65222 13793.742 13057.6626 17144.18343 Dihydrouracil 1082011.225 1351820.699 1370627.256 1313776.639 1320798.481 1286134.437 413920.8047 885440.9824 703981.4935 500459.4504 995643.5366 665748.8677 787818.4248 978783.4055 538553.1465 1172318.476 974536.0156 1501218.56 1504606.429 877168.0511 1429864.147 1435555.852 840794.9435 1581459.401 712050.9991 1951154.73 1308821.684 964963.8622 1575094.484 1712594.49 826182.7045 787795.3356 1012513.672 1497854.232 1835960.845 1433594.389 1390974.558 1563054.14 1889115.279 2196949.244 1623682.576 1737030.863 Uracil 9393.578333 7893.898333 8522.7375 8831.808333 8457.6975 7297.300615 5623.15925 7424.172882 6516.925625 6790.487231 8133.975059 5342.04 6767.279062 8787.343429 6626.933444 12016.75728 11080.54006 10984.03944 10884.528 9392.626899 8543.579478 7935.992842 7665.396824 8853.848167 6631.078333 6534.836684 8654.80125 5977.386067 8037.502857 7139.125333 4141.603875 5279.351154 5057.995385 7548.09372 7797.75 8624.014667 6330.4722 6681.779647 9758.426 9551.079111 7710.939176 6575.678063 L-Cysteine 7326.42125 7253.719167 6730.285 9376.9994 5400.379091 7941.463333 6335.659846 3975.991111 7861.806154 8087.123769 10898.03611 5691.376214 8279.098462 10184.55231 6268.736571 10975.94621 5921.342222 9233.140154 8060.04 9858.729091 8029.920053 8022.807 9644.87225 6973.237143 3561.72 6437.203 8312.41225 4363.968 6575.728267 4807.383375 3382.902 7592.826653 2719.29 6550.633077 16591.90442 6419.552182 7303.644615 8453.152625 8101.891556 6115.087789 6020.465 9450.242249 Salicylamide 1730.6115 1729.253143 2233.446667 1527.4155 2062.041429 1848.283333 1795.61 1299.56 1760.044286 2070.653286 1438.278333 2116.660286 2363.4 2351.391429 2035.383 2578.217143 1960.956667 1728.318182 1499.481667 1786.785 1591.446667 1856.3744 2744.868857 1893.753714 1868.395 1191.679364 1193.9528 1425.45 1561.84375 1288.325 1744.1 1630.28 1729.4355 1020.782 1602 1390.230333 1326.025 1350.174 1265 1260.545 1982.421 2241.019 Acetyl phosphate 7949.089756 9611.677731 6221.984 5461.895882 9624.684706 6147.344087 7223.0352 5360.943235 6170.697 8334.745712 9975.189854 5354.080588 6591.49671 8013.398294 7224.088194 7134.115167 6426.189292 8451.318389 8209.290146 8778.598769 6104.67025 7008.941161 5861.169 7013.274525 5101.863529 5131.111765 7823.65695 7786.904 6255.473944 6333.620944 4592.099471 7885.425522 5750.747625 7285.111 5592.063 4837.992118 5967.516647 8130.905656 5925.364 7467.833032 8040.11 4728.819444 5-Aminoimidazole-4-carboxamide 2537.6215 2174.889778 2093.04 1990.26975 2389.829824 2788.945059 3330.21024 2947.398385 3190.270588 3284.763278 2573.565353 5595.498756 1953.855 2526.861176 2016.749412 3728.284353 3010.266188 3519.381091 3135.00328 3347.122059 1501.364545 1659.533286 1970.099923 4068.180588 1346.429308 1638.497793 1434.671 1612.865647 1750.8864 2050.4785 937.1136842 1508.951176 1273.593818 1017.55125 1408.2915 1954.88975 1544.491667 1468.152 2326.901538 1353.803333 2798.7813 1021.912294 Ammelide 12387.62213 10927.76722 12516.54539 15183.9965 12174.10294 12774.63048 8993.804741 9178.07251 11608.35395 7827.017661 13938.24376 4566.968625 8638.090808 14161.98697 7644.482386 16777.285 20203.75529 22156.27865 26850.021 34568.3256 26520.66731 16954.23342 31100.10549 16905.01664 5636.496821 14779.63619 12902.44554 9410.416166 11418.4945 14171.61305 7614.353607 9206.743678 7561.848768 12925.97906 13749.54966 13033.55281 14046.66058 15899.42663 15941.82947 16339.61139 24776.98333 10774.52089 O-Acetyl-L-serine 29931.59082 28748.77875 29224.19567 28416.12076 29311.476 26792.991 2673.454244 4486.030751 6010.633608 6765.849358 5079.128538 6831.707489 5299.1955 21937.461 3580.766667 78650.28889 74799.9215 30879.58835 49969.93406 19281.02006 18729.4 21090.40686 17292.4136 43010.13084 7885.717484 13542.18892 14831.22771 9726.754565 11694.40907 11657.76679 6282.934722 2902.949987 7087.847511 59609.10345 40575.7571 41559.38565 35606.09083 45706.60132 49008.0096 46971.81153 62477.67329 43981.99553 L-Methionine 50206.08447 53579.24808 59060.22041 43488.016 48161.71187 63126.936 72724.29967 64836.81154 49145.67155 67358.21991 65096.16348 67430.81394 74016.40653 84419.49963 81619.14816 47624.71876 56394.59006 56219.51905 65228.8517 44027.01136 51366.77335 67904.4326 109272.9967 56786.66629 51644.4354 53540.44504 49934.70892 54475.17393 58118.48716 53083.75006 33611.0515 42542.45339 43561.15275 38605.39144 40775.80715 41659.18434 42512.10606 35710.28992 40852.54451 31784.58578 48922.09932 36680.25588 Xanthine 10435.35015 10769.62521 16085.41366 10659.88313 10101.39988 16350.87753 15131.59631 14827.11271 9837.238716 10514.68453 10608.09455 14341.55723 11081.01148 9430.090909 10091.70604 7939.10175 9044.548335 9234.022704 8603.44986 12635.86483 9419.636324 11623.72867 10027.85552 11679.05745 15876.26204 15978.312 10903.14497 12595.0643 12643.2506 10970.75576 13208.91593 12177.33783 11304.79342 11075.62371 13014.67631 12662.60243 10974.84945 10422.39904 15611.41061 7997 8729.849583 12683.47784 N1-Methyl-2-pyridone-5-carboxamide 2487.475 2430.838571 2870.156143 2758.5425 2431.382 1992.277778 2291.515154 2708.03 2134.857441 1669.663333 1450.825 1207.598719 1433.635556 2225.678 1739.346375 3931.859714 2937.31968 5028.057 1335.329721 2065.976597 2108.516667 1461.438 1871.976667 1193.426667 2695.08 1643.065 2516.66424 1228.947021 3498.65846 1648.182343 2409.1495 1220.934 1752.80625 2165.181111 2775.048571 1892.496667 3171.903667 2143.783333 3864.578667 3209.914286 1969.54 4768.653063 Glycerol 3-phosphate 4096.818 4575.558722 5176.695316 4873.879339 4772.076375 4872.807778 5458.207944 6548.426111 5499.772778 6857.488537 5497.253778 6301.576174 7244.077167 6951.120944 5151.058389 5838.86725 3653.202429 5630.719667 6517.898319 4146.644118 4120.8895 3748.31 3190.087895 2524.88 5364.385895 5967.327419 4777.106765 4002.683667 4400.243333 5633.806 4539.388718 3642.494368 4483.56148 4631.260931 3808.9505 4605.454083 4301.741263 3840.7078 3519.414383 1937.917692 4722.051 3080.233962 Sulfanilamide 39668.08224 47438.664 41356.26378 44876.4868 41511.05611 43168.42588 37061.82058 82275.39168 57599.57889 49569.94756 30884.99 45088.96006 28935.33972 51515.80167 41954.625 48882.01683 47434.45165 34164.75259 43870.474 39637.0835 47770.05333 52099.89583 33994.29332 39164.68073 21920.16106 28699.07316 40046.4477 41511.138 34057.30664 79612.397 23947.02767 31330.72878 46764.97717 23884.72222 37438.75389 29009.80217 48869.8632 38851.89 31872.84278 45144.42567 24023.7927 23820.46989 3-Hydroxyisovaleric acid 55993.709 54893.51824 53630.39289 54174.05959 56511.0416 57062.97429 36450.18883 44142.007 47876.163 38048.335 38165.155 48783.91737 50559.97846 54563.69531 58966.13378 64728.279 32494.0723 61386.57919 38741.2655 61100.105 59962.50056 53816.79188 41103.13994 48600.84688 37155.17818 65653.37176 37142.3205 42452.77857 61001.54706 46233.10661 48588.65222 35230.56 57052.85867 86766.64222 47826.24 36401.56843 36007.32188 66829.77218 32287.008 33909.39276 45803.91329 51910.28531 Salicylic acid 26560.89396 19241.31762 23300.7678 22027.0145 32884.21988 25645.85372 26165.90413 18780.85057 29794.80778 20372.36788 21374.50463 21105.95335 21771.11061 21110.87877 37528.18993 19207.99585 3719.008 12155.07143 18056.36236 37904.6203 19230.54475 13175.415 19630.22922 18357.31374 18997.84543 27457.63131 21963.32418 12817.434 10859.77 19459.34898 23531.70524 4678.062 6950.133333 18908.23297 8614.867643 21739.55949 20832.8441 21377.09072 24149.96637 20719.49075 22256.07259 17110.35608 S-Allyl-L-cysteine 141102.8093 110820.3064 108660.8117 105317.3706 109913.7969 141995.1233 159943.7346 149781.405 112554.2959 105587.8024 121884.2344 175164.015 143487.1318 152495.7134 139973.3705 112352.9992 118814.4936 70568.94229 102201.0259 70246.36494 84647.78824 123067.3131 152987.4446 99133.52365 90017.44118 76885.05312 76058.43 96401.41276 113376.3854 73188.80625 88040.64976 77325.81194 120812.9496 50644.92035 60826.1875 54613.8375 71606.83256 69362.8575 44228.39631 54187.88067 109228.6972 65254.25321 D(-)-beta-hydroxy butyric acid 4760.599389 4236.924857 4702.611864 4559.829474 4644.4808 5033.27556 7944.922826 3122.182857 6147.022083 6312.021136 7422.259375 13086.20504 12427.18486 8396.264227 5318.175696 2137.323158 1021.906545 1167.985 2672.340956 6693.632412 2904.400533 5824.057421 9041.208333 1255.368692 2968.636 2149.480835 1900.08135 3974.34015 971.082 2372.337531 3042.766964 3113.727739 3653.20305 2529.646006 834.5274 2409.727317 2898.064867 2542.714645 2668.037686 2766.620595 2099.846015 1106.42 Phenylpyruvate 234617.25 380298.3597 382540.4791 262711.5971 328199.1272 228127.63 56822.56538 123271.7414 334093.0265 65850.5125 166273.6108 138914.0289 178665.0412 174426.8778 135428.8324 326484.445 250986.4693 298678.7346 313114.7486 93000.9075 329856.2029 201954.8912 154928.3633 390513.2993 179838.2614 494006.6217 326052.0612 180761.625 345362.7264 333522.8155 172888.423 149101.0119 273034.5769 380622.9627 355500.8606 325199.798 238862.4548 356232.3642 459901.4966 562470.7659 399721.0594 422713.3353 L-Phenylalanine 4895.729065 4298.507501 2944.283636 3698.152133 4822.838745 2815.998 2146.769273 2156.959876 2527.416696 2522.8987 2572.774593 3596.228808 2420.367065 1160.32 1841.660121 4656.853929 6530.740238 11569.25148 4323.9768 3407.653316 2439.512342 2401.995917 4590.591816 4201.393333 4128.094299 3772.924303 2202.544586 3605.502049 3613.321481 2917.012268 2097.502385 2879.53033 3745.983111 4120.176667 3683.922667 2063.901333 3683.942857 3418.036961 8978.219444 9799.214818 4243.066864 2911.899375 Pyridoxal (Vitamin B6) 6033.73103 8988.575635 8381.731476 6277.869526 6389.051667 4082.0285 4419.22425 4837.71 4385.1596 2406.866667 4398.45 7145.3525 7832.591142 4903.938 6121.999444 12281.2615 4958.34 11996.43119 5774.663308 5643.017105 5866.110154 5226.709091 4067.49 4906.416667 7066.043368 6462.331333 8815.232844 8922.189763 6732.559947 5227.647857 5405.745 8771.649304 6962.413333 5723.457682 6828.775 4681.244444 4977.8568 4940.052833 10593.10858 8719.145846 9446.536615 6908.538947 3-Methylphenylacetic acid 2937.7152 3089.108786 3232.839133 3196.92945 3301.304118 3361.68 760.2302 1532.097333 1690.171579 1600.849829 1492.536111 3066.543563 1681.741765 1940.841 1828.828571 2833.582714 5001.119095 2671.290471 3607.0725 2650.612 1573.334609 2370.907909 4018.707333 2059.41095 5891.846296 3826.3979 1962.268043 3201.846185 2899.289893 2605.304125 1952.02 3181.473174 3439.9398 3882.39 3885.703784 4376.011421 2902.124444 2228.785263 2497.59744 2724.789333 3675.36 3499.925 Uric acid 18193.85048 18107.17717 17857.28263 17757.84829 19664.088 19158.46062 9343.357333 54480.40832 35347.14224 26110.93911 7481.28876 7031.015625 6904.646167 13814.63721 14796.69222 29502.48504 29111.56046 13534.73333 19641.66429 10737.05212 13058.0991 24880.82278 7007.5812 6339.625 6319.387889 8286.656 21487.40286 16584.708 7047.957 59226.63322 5751.957 8818.58725 20184.23318 6212.019 12964.6125 9526.5 34035.47894 25309.35277 13014.7215 33569.45667 4202.076 4562.402308 N-Acetyl-L-alanine 4145.346 3766.7647 4224.647684 4041.6575 4044.615955 3519.316263 3885.49095 4957.29255 3677.610667 3500.805 2983.659852 3843.618 3458.933211 4413.17376 4237.131321 5591.6607 3087.575889 4132.22355 3680.310316 4281.938957 4402.904647 3936.755118 3288.427875 3040.491667 3121.886167 1767.723588 3012.819429 2432.47575 3238.282316 3308.466913 3234.644971 3279.773421 4128.999 3617.30816 4113.643625 3902.68 3391.152 3005.088889 2813.884182 2581.558909 3164.31375 2961.459 Dopamine 56674.43024 57552.74 62192.81454 67602.1279 64122.87634 75766.17633 62689.2235 71083.67625 77784.89106 65761.99251 68301.32925 76864.788 73353.049 88025.49668 67341.89991 65832.71644 85074.51079 71491.79475 81860.231 88954.04885 109335.6107 98727.2009 82130.39162 102955.0543 39286.94647 62451.58221 74442.05615 49957.70133 75379.68238 64452.79498 42715.54226 46075.137 55501.06516 64943.03131 78761.88016 67204.32888 57975.73728 57601.03506 76937.72918 78511.29531 77228.1062 79560.50367 3,4-Dihydroxybenzoate (Protocatechuic acid) 14019.93273 14098.52305 13548.89035 14122.35833 16984.29973 17971.46494 17083.89693 19900.17084 50596.65 23122.02986 4913.784 9014.713545 7896.9813 53153.73223 44047.45259 28542.07428 21376.082 10307.728 14170.87925 53579.27889 33617.4748 27711.58333 15295.51446 3500.314 25660.4896 43700.58473 67811.09957 86074.0086 24789.49069 14973.38264 21083.26786 78079.07017 91634.493 48541.92591 30946.99833 19426.904 20387.33255 53044.782 98813.12625 69934.35848 27524.35 20326.6066 Cytosine 4741.627979 5310.666877 5186.112375 4238.717778 5037.28428 5372.671111 3618.631611 3450.693867 3722.349326 3456.151165 4074.256531 3713.03198 3136.000088 4729.890326 3976.809339 7372.328346 10042.9912 612.9228 6111.277731 3918.531006 4704.091714 3688.267896 4238.124742 9686.62849 848.8055833 1230.93 872.82 919.0656667 583.407 1040.82 897.6900769 800.8514286 4066.113392 10716.47556 6872.302125 6258.788667 772.36875 6854.297633 4274.962353 5517.53336 9707.86344 10595.71198 L-Arginine 31364.31976 28596.26742 31688.37789 30949.54726 32930.5693 30846.46571 8397.7344 18285.79315 10781.043 6496.318138 9110.754579 26840.0227 19227.42873 16258.27515 20215.66232 20850.46447 24603.6015 11609.09239 20084.15189 11406.12088 20204.06267 26843.07379 28713.01633 18382.13579 66538.8075 56155.07413 29354.98122 38688.71505 35914.452 44537.8611 25962.63047 57237.00195 53849.79731 28991.04196 30290.43506 26356.5918 26367.691 16577.802 26674.33474 36257.72 30051.41336 50839.93738 L-dihydroorotate 346983.7223 381181.1409 352384.7781 374111.5537 395872.4422 381308.606 354236.4959 288057.2149 329207.6131 266897.3472 259591.3082 236056.327 307449.8786 376931.7686 281021.338 430760.0709 341946.0061 345488.5778 311267.8878 238540.9039 343267.5605 250182.5771 341253.6349 314768.0682 315940.7261 338592.852 432433.09 292401.0891 397189.8123 390634.3073 271119.6949 303743.8004 305188.171 335123.481 340145.2388 352162.0025 408212.9934 361502.8317 372549.177 352338.7566 389698.1085 282715.2855 Allantoin 423.2207845 487.9276364 464.5251111 698.8668571 550.0959961 485.394 315.7047852 322.4718018 738.0556641 3046.089264 2420.150024 1231.252899 396.9010722 381.6631165 1018.367664 929.3518333 531.1002 379.0234375 565.632 759.4502767 1942.81602 446.3651733 596.19 571.7366667 406.4483333 1041.352671 1557.620616 1189.170203 516.9445455 505.4171804 472.012 369.0780029 492.535791 435.9512024 980.4453143 851.446579 1787.905716 482.7074524 365.0038656 690.2322222 641.179 1298.479 L-Citrulline 2593.026833 2399.770412 2848.666389 2908.108667 3246.003529 3006.381 1757.862778 2185.9425 1890.039529 1610.36513 1599.870105 2071.150556 1645.202923 1329.521429 1943.253364 2690.789556 1699.150543 2552.968 1646.016895 4201.218167 1538.801761 2094.849944 3230.702222 1848.52068 3242.929231 4552.5555 2664.823111 2926.0855 4923.257167 4638.41024 2616.640389 2394.938 2604.644077 4074.684833 5167.753944 3970.815333 2715.730167 3893.223333 3554.514556 2768.466556 3647.952 3576.338737 N2-Acetyl-L-ornithine 3796.32 4146.0555 4026.183 4148.846154 4885.394062 5888.841 1829.791929 5421.280455 1435.0345 1310.191313 2052.820611 7402.888 3362.675294 2730.725095 2750.5377 1801.796154 2591.155615 1999.068923 3112.103364 1853.819769 1944.852 3208.92 5041.726542 2944.5455 8341.45 7397.657333 2699.373529 4503.718917 4348.614857 5424.020063 3248.866429 6939.032437 9010.1594 2184.026143 3643.064 2560.054 2949.492857 1625.39775 1761.309063 3969.290769 3973.41 4251.424214 1,2-Diacetylhydrazine 14331.43409 16028.38664 13844.25 16107.22385 15896.41714 16040.06429 13342.82385 10272.68 13062.41529 16582.50177 9170.528571 8855.582153 8520.847712 12908.01115 10231.77917 20624.05429 15757.2891 24239.51455 16903.81714 22461.46454 14422.52 10335.98 12031.37857 15483.76731 12107.90863 9007.56 13140.78333 10753.74667 13835.03333 11212.981 26316.81 11004.016 9744.383916 10884.22977 18183.73895 15927.12039 12266.8763 20596.46125 18836.21593 16420.01383 10234.89404 13498.645 L-Galactono-1,4-lactone 6839.65381 7161.968227 8132.843654 7525.15305 12905.6157 7058.6165 7368.654968 6201.833115 9620.710647 6194.64 9368.270313 6054.63864 8036.435571 11396.54214 8072.900941 14012.46848 7459.932188 13578.8684 9423.120938 13687.63471 19364.01412 28275.45693 8533.599727 17299.65767 6967.000856 5362.495294 9116.679864 8436.3365 4521.243375 3963.263733 4667.973824 20335.48407 4592.830588 5361.176188 8931.505471 5995.247778 6073.360067 11587.74659 12142.85988 7511.87625 8366.973 4240.8608 L-Gulonic gamma-lactone 6247.391818 6060.5592 7329.0546 7294.530091 8519.202 7121.863905 1926.142308 1912.848583 2553.946048 466.832 2946.572222 4164.713609 3743.4112 4855.171362 3849.007324 4128.20055 4684.988078 7330.686818 4332.533752 3634.416 3764.540277 5497.424591 10311.71136 3513.035474 2306.789026 2101.534615 2646.476842 3643.100391 5555.501952 4385.755 4366.847048 4110.297986 5612.39519 16876.21639 11837.66626 6186.3815 8817.985261 5992.148 10011.95118 15740.4805 8257.905348 11541.90027 Cyclohexylsulfamate 20015.04508 12071.15173 25052.67369 21259.35692 25445.30958 14039.325 27057.90222 45377.62989 23682.25304 22320.74726 25336.54615 114915.4318 36375.855 29264.59624 21296.29644 21705.49185 20969.2245 21406.07 18533.86344 23752.6625 45644.54835 11905.866 66059.19321 15799.35136 19232.89223 12683.42031 16284.612 19060.01515 16270.88188 18773.37 15221.10072 16742.27492 12438.57133 17471.87719 18832.72 17452.07967 19496.94872 16032.95538 17049.29019 17020.94638 20322.21312 22361.31692 O-Phospho-L-threonine 107656.2314 93977.99267 115096.865 103755.3151 106269.97 152079.4089 96179.80121 382105.9852 288268.6642 242345.893 62409.20164 66254.05809 63568.16259 152745.4957 137089.5596 180019.8228 133499.5882 48838.7913 70590.98168 54621.51145 129729.9517 215040.5468 46013.84749 54788.25396 34988.90118 47221.48005 70617.01362 164556.5736 37643.039 327927.1595 45698.595 35367.00627 87905.97135 42553.80789 104441.6799 45783.34759 174488.055 116749.3216 94707.65688 122956.6787 45011.12322 32172.9625 1,7-Dimethylxanthine 4893.64 5488.824548 4334.718333 4846.968333 5427.691 5075.026667 3920.462475 4446.352615 3968.231182 3944.1825 3256.11 2425.363333 2079.66 5963.484286 3716.364385 11990.70736 5784.338625 24417.39639 10044.4392 4442.637273 4530.397333 3396.154545 2299.555556 4804.908222 1644.549677 2122.1025 1603.44 1675.501167 1428.27425 2289.865833 2232.106727 1941.219385 1454.545455 1954.335 2681.610667 2056.147278 2924.071846 2475.330571 2463.768718 3061.028571 3257.298333 2748.615 L-Tyrosine 24123.15 25201.733 25500.36 23722.32657 26594.89067 27403.70181 30776.35457 31956.73623 29371.16032 33362.06925 33621.46888 45531.41667 43030.78304 32184.71064 26006.87596 37177.878 22635.54005 38204.8963 25515.48133 38904.88546 24473.5785 31768.191 34797.51692 16982.47528 15116.78771 8080.733333 13432.22846 19358.8395 10718.21385 12831.47229 11980.12684 12644.21448 17473.41713 11962.81043 15845.61825 11126.78147 15343.28831 14576.05433 12808.25159 13680.21375 14736.57655 11849.80657 D-Quinovose 4185.841214 3557.33 4299.430714 4939.4785 3946.202615 4421.456308 2456.222222 2489.937087 2778.656091 2009.509308 2964.089762 1772.374875 2431.631571 2574.293333 3024.063583 2176.425 4864.228 2978.36 1141.296 2198.121 2291.14875 2661.0975 2389.089231 1879.114615 4781.760333 6670.075067 5941.5824 6073.012 2596.096667 3496.53475 6669.488929 6420.7312 6642.529133 2804.082 7374.817333 5103.502571 4799.507692 5909.65 4001.7441 5497.994727 3886.401 5202.224429 Acamprosate 45432.67925 56297.21542 56393.441 60169.41218 55871.97398 46176.17905 24373.62417 23660.95725 40575.17394 27970.86026 39435.69438 27815.68167 28238.63716 54588.03961 39289.54691 82856.78377 133965.2819 94349.06441 54260.124 35970.6195 62458.28505 46253.14058 31994.24674 103752.6504 17897.46176 32299.13994 38055.64865 18364.79465 22126.96611 31621.05862 19901.86 14266.71265 17756.2278 44297.66 30034.32985 43857.11428 47136.78986 56377.94867 72810.53967 39933.00532 48337.32867 48707.9877 Nicotinamide 16483.656 18704.26339 18172.86695 18766.11097 18437.50054 18534.82893 3174.127812 2504.917851 1476.078 2638.252229 4803.942082 2865.047538 1228.29375 3388.726316 3298.652007 74255.37936 84509.3511 16555.46571 35295.7558 9937.153846 7561.961956 5707.513824 13396.84741 41796.54913 2370.952296 2718.215027 2395.830295 2760.959692 3431.358749 3057.691875 3792.712 2766.639328 2835.913589 46541.6392 30442.97167 40330.54178 17400.7767 28235 18261.30729 40039.587 24354.76755 49306.93843 L-Glutamine 38900.11505 38282.98309 43643.03209 55396.94649 43382.89243 41235.81248 59445.80386 41178.17842 65772.55188 59168.7873 48338.37067 82745.38558 57619.23382 62100.34425 60877.25208 31921.06704 28861.32438 31728.15233 38841.21218 40946.62221 44847.80278 44001.468 61107.80253 47441.94903 37613.41181 34701.70647 36659.70471 48466.68336 46664.71948 46580.17987 39525.9483 47818.40559 50786.7055 26341.98304 34252.06062 26797.31843 41321.662 22689.194 28074.14822 23879.19395 33243.12477 29102.40807 L-homocysteic acid 4209.890579 4159.98 3932.10212 4274.126815 4573.428429 4015.810714 3405.230333 5451.359706 5204.816444 4839.692308 4675.667684 1579.266 5859.132451 3178.583625 5395.124593 9074.606727 3384.032611 6373.098 4935.032118 5222.61864 4133.823167 2684.325333 3206.640895 2986.382545 2348.35 2838.41925 3710.580063 2238.216909 4697.402182 3162.32288 4422.480604 4929.191376 4552.550893 2418.755053 3743.976 2970.05925 4794.025248 3969.4842 2855.833737 4317.250951 4285.453052 1804.54785 L-Arabinono-1,4-lactone 2705.597351 2950.404615 1867.92 2631.68 2602.928571 2388.934989 2742.150091 4054.458714 3572.331429 2538.562857 1477.582031 1388.254 2561.679382 1577.156 2994.873 2759.9 2742.197143 2077.544 2837.070167 2343.236577 2848.876694 1843.048955 1750.51 1082.803632 988.592 1518.860524 1815.004791 2956.264374 444.132 2399.474286 2004.462077 2100.592686 2725.114176 377.9639689 2328.30064 2160.041748 1463.412175 1913.929753 1632.214996 470.4436 2043.550781 2019.84 alpha-Guanidinoglutaric Acid 6956.28 7385.415625 10182.35305 7396.877625 8080.216 8611.532312 6249.143333 8653.328 5976.533 5573.013467 7457.01 8705.9718 6881.030947 7902.671125 10207.41459 13092.73875 8182.526625 7905.59 6771.3075 7434.722781 6309.795 5280.9596 7896.119415 7302.1722 5818.049231 6108.422143 5126.173556 7738.456615 7534.935933 9069.676667 6867.398571 6487.5008 7050.441647 9599.442467 8866.022125 7095.704 6359.789214 6078.6618 6158.961467 7118.965688 9240.275333 8764.050667 N1-Methyl-4-pyridone-3-carboxamide 30291.339 30720.019 29412.06953 33092.31216 31406.524 30386.76068 9768.359875 20683.67467 13081.96542 11511.95912 13375.17671 23153.22793 20176.47917 28103.72593 17988.52353 35570.42328 25869.88535 26289.08635 25093.66448 16128.95697 30213.43822 30039.34171 23178.78759 22170.50325 55416.32717 44672.52953 29324.80133 30714.64118 33200.128 39451.09431 25585.36745 46936.85088 38194.56643 24243.46183 27246.48056 27120.79575 23408.82514 19777.2634 26496.48894 33711 26670.8715 35573.50941 L-Arabitol 15661.19705 14420.63425 16902.90126 15557.09073 16662.02318 15095.97143 4151.060571 5541.422545 7906.975128 5725.075896 6431.357118 10149.4035 11896.65934 14889.06438 10455.339 13767.03509 13825.79333 21028.33128 14285.412 9331.379958 14050.15183 12286.73043 13577.17068 11880.13852 24076.71108 23395.03265 15626.04 18623.90577 21051.74 16451.84391 10968.297 18485.61628 20287.20313 16596.69509 11848.6641 17460.83114 14079.00352 10284.43086 13307.08814 14824.93174 13121.7606 15977.9365 5-Hydroxyindoleacetate 14527.73 14873.0575 15402.61038 15668.80444 16422.74889 17265.68 9353.54 10800.03825 9084.02425 9857.0675 8205.116667 13278.144 16315.88978 16139.00813 11824.48463 30816.56 19191.28976 19922.8305 16849.84582 16302.78685 20670.795 19358.0475 24158.547 20435.7925 4812.971429 5883 4260.875 4864.2 6278.671667 8230.954 7975.691111 4913.811429 6850.405714 7619.01 11879.27429 7294.86 9278.831571 17018.41867 12959.06433 10420.8825 15166.06667 11535.46 Quinate 3394.522176 3361.493786 3229.888647 2888.064706 3495.994615 3346.480909 1892.136818 2211.9006 1876.9569 2174.305714 1892.457944 2883.822857 3328.2191 3467.869462 2490.942875 7054.562094 3608.013118 3577.476923 3556.1825 3263.136667 4083.559 4095.646811 4569.518571 3976.308 1072.96 2320.678809 710.4 1493.345978 1585.9008 1619.346667 1544.751 1130.7185 1828.206467 1425.078571 2392.302857 1503.870333 2238.466389 3443.803 1911.8865 2029.866667 2926.736471 1862.19 Sedoheptulose 21874.38072 23400.372 19855.86933 23240.34289 20760.91394 20243.55711 14940.38154 78822.79089 54870.78818 50003.71182 7792.79316 3909.110333 8417.3025 20643.92494 26455.3234 44936.58015 33232.96 5647.909091 6192.81919 10367.72028 16852.49835 40794.62081 8743.242444 6638.940538 8112.49775 5945.533857 19189.01459 16413.83211 8279.230288 82654.4355 4861.379667 12265.72471 19354.293 7134.660678 21155.80418 6713.1618 34530.88167 25931.06973 12027.99774 25037.62062 5944.536441 5236.765825 N-Acetylaspartate 9315.159241 8136.913043 8228.649579 8424.198714 10643.34853 8338.963983 15232.068 8224.562826 9310.659526 7505.879111 6976.858739 10163.10878 8643.92935 15398.17927 9241.4686 11826.83893 10346.69021 14542.96303 9912.261905 11004.8853 10767.85185 13542.756 7858.355 9207.3078 6356.940765 5781.346358 6706.989412 5619.717455 5382.97998 5777.069458 5027.152753 5408.150762 4980.6751 5502.072862 6400.567932 5990.134453 6013.351897 6187.71467 6087.228889 5424.71601 7024.928714 6382.361471 N-carbamoyl-L-aspartate 9039.2233 10267.89655 10997.1369 9863.876842 12045.43428 10343.02484 10803.70814 13233.66991 7518.5385 8913.942857 8607.01955 9152.012474 7428.529211 7689.191667 8857.749357 11013.40363 7712.424947 13836.48024 9175.5304 13047.29836 8557.7032 10122.49309 15815.36302 9995.6345 9083.572105 12179.03733 9103.052846 10615.6173 11463.8473 11149.73542 11734.88195 9740.807 9944.755 10596.54305 11092.2765 11334.56146 9748.947632 11942.568 8917.57305 8571.126667 9251.2108 9647.297211 Hexanoylglycine 9682.928 10856.7845 9903.715556 9636.708472 9866.250333 11003.83959 13690.42038 14870.25 10153.63636 11314.639 9872.437389 12327.519 9849.99375 11856.348 14411.25882 18490.82222 8865.955385 23864.56364 12417.32333 18049.36364 13626.654 14160.90136 10469.33933 10161.73279 3645.088243 2856.093 3850.300625 4266.414361 3263.50356 3402.201 3855.163981 6201.4545 6238.7199 5555.6025 4145.546463 4427.6949 5059.724444 4539.51 4569.021532 4456.191937 6555.354429 9094.3125 1,3-Dimethyluric acid 163186.212 179931.4307 172422.54 168504.4148 174811.3547 181077.8235 52249.14 34772.24571 71887.21014 62631.8718 69287.16738 51845.15267 52428.03683 104142.7404 52675.1914 319989.7071 252643.7265 189776.0368 269502.324 157489.57 206658.3194 205800.7424 180370.0422 251721.5273 54201.40357 68326.14 80562.34671 69545.95714 72748.51159 74818.68767 52725.274 48580.53457 71748.95264 206483.1921 287934.0463 208529.224 187657.5429 228079.488 207071.0712 180204.6042 272251.2554 256184.8994 Glucosamine 10404.39 10504.73836 10787.58956 10296.26048 10373.51539 10222.44 4661.287167 4516.7306 6235.44515 6858.119143 5057.5815 3098.877143 3439.93375 4499.972474 4035.7224 13329.06126 8904.552444 10594.914 7240.920474 9346.906667 7484.392176 5718.407143 9312.518111 9222.102 8506.055059 15201.34222 15724.02237 9623.985429 10508.211 10850.93 8567.13632 8218.516929 8001.109071 8753.711111 15264.285 14115.816 15456.88611 21193.15911 11579.25578 13231.26579 12729.144 12523.24094 Nicotinuric acid 10501.46175 9534.260571 9212.4274 9684.104188 9940.992853 10049.34253 10272.555 6400.911896 7910.804286 9766.063922 7691.0158 10206.04276 10715.05878 12406.77 10070.68307 13701.392 10293.1966 8821.8045 7995.568872 7901.728125 8518.5105 11113.08627 13611.1554 10422.91977 8653.951059 5200.985927 6408.026529 7283.542857 6715.743697 7470.055688 7988.6568 7659.852 7904.093334 4833.1272 8266.998563 5886.146868 6587.668125 5911.461533 6272.640714 6328.068571 9824.8675 10407.25938 IS 472583.5165 416737.9665 426572.25 462020.7393 427822.5431 436779.853 435575.052 375083.0885 423873.715 378249.3874 375107.3701 403631.0701 355225.9253 378308.7453 387281.856 375892.3797 420277.0421 501076.9227 380732.769 418666.5205 414448.3573 375375.6487 420736.137 353617.7899 364007.3494 442529.0359 399624.6235 389865.4974 429410.3962 413285.4647 387531.0259 389329.5142 425811.8743 394108.814 414214.6543 432225.6394 374281.2758 388621.5999 389987.78 405236.4784 369107.1315 378892.9637 3-Aminopropanesulphonic Acid 17576.63621 14893.52 10031.29131 13591.68831 11385.62308 12306.66325 21947.02526 14302.15556 12426.84857 11419.77964 21889.36604 16556.82113 10890.66 12726.50119 16633.89 8809.445714 13640.68333 21046.995 19238.8651 12586.422 9328.185455 9442.582 11772.66667 12292.81091 14244.75462 17002.092 14057.16333 14219.842 20691.54 11895.05769 15665.81167 24005.05846 39993.78 8903.6045 15772.16 15330.35354 12491.90458 12678.71757 12042.9265 7753.302857 10320.15333 9784.188571 Theobromine 97106.77561 96637.81067 101250.366 105411.4873 102989.1885 111819.8769 57881.66633 36692.26419 113544.7193 65836.29905 49848.90491 51399.50154 49993.96429 154580.7148 65052.88471 182833.2 86611.09333 240218.1025 163186.3953 251303.2665 173721.186 94888.00183 101274.05 71404.75581 29144.07142 49899.85712 89585.874 42403.51103 43225.90653 63438.50883 50884.07326 62724.51864 64797.75902 76486.01471 75544.95575 68627.4003 91497.227 112715.8063 193786.8864 87692.20365 80065.07546 72609.14824 Betaine aldehyde 221658.294 232911.6781 235259.0222 230171.897 227623.4137 235412.8746 385381.5755 501282.5244 423526.8179 301593.7222 583535.4988 433355.772 323574.7628 292173.0821 308293.6722 411564.696 318231.1993 462548.8442 321455.2357 344428.2745 350079.2337 283442.8531 370234.2862 339672.9916 185508.1719 169286.7311 164544.6018 131845.3369 306045.454 215191.0028 112778.4351 131978.6956 142504.7485 106786.9351 159567.2094 151726.9478 161435.7973 112288.9768 134473.7937 90976.58063 116050.132 129258.4868 Amrinone 78348.98005 77282.70391 77053.96304 79812.79112 84209.0665 79612.62279 21266.57433 18312.45214 27472.69309 25190.75788 20239.80484 40928.75913 33001.39852 49439.50175 33852.14682 122084.0624 132671.4316 93433.21046 102511.8985 52414.18 53439.96821 65899.45808 72893.0454 88513.84391 71031.08988 74870.25062 43422.45085 37526.96315 33351.97412 39326.9559 32854.55717 38789.02865 49874.20671 92820.08714 111514.6521 103502.0366 77430.61471 89677.59918 103718.7715 78636.28129 79899.38436 118775.887 Malonic acid 4589.383 4754.738667 5431.992625 6804.61104 5084.829 6749.419393 3119.443629 3311.951861 2846.393899 2672.242468 1642.867625 3461.385498 2877.868639 2247.017294 2592.164802 662.028 554.098 4258.259859 700.7385714 765.204 3419.410712 1277.915 3663.996752 1317.295556 7927.96215 10690.90364 5828.186 8308.839222 8384.864905 8002.214947 10375.14217 5137.288929 9673.934118 6410.502412 8218.944 4166.332105 4253.1552 9010.25215 7797.520655 8581.461417 9060.808381 8079.897778 trans-cinnamate 6840.166364 7003.26165 7788.61395 7609.444223 7759.617857 7856.479091 6851.55006 8303.505409 7974.373732 9118.394361 7608.590698 6266.658375 5614.81046 7484.084276 5625.217568 9280.365286 8663.039574 10117.95315 9730.430258 7858.904333 6091.226778 5972.621373 9368.160249 6295.746793 4473.719125 5006.750074 7036.46981 5577.248268 7704.51885 7963.534583 4863.323789 4820.324364 6176.964625 3937.455559 4371.611677 5176.463536 6154.535156 5016.32265 5351.501495 4857.403752 5629.471094 6699.895163 Scopoletin 46450.47273 59613.35293 56439.34636 57603.26964 56176.98545 58850.19275 41798.0325 30108.70833 60027.32225 48478.6045 46101.877 38476.98892 19483.03273 66267.25154 88516.50857 32845.808 36592.06 74395.36 82981.585 46152.58182 70918.081 51849.08517 32695.535 37296.88 28056.987 38814.23267 32528.28155 50913.67571 23985.86667 29409.74725 22252.10127 63393.54154 34446.321 33679.5885 36366.43891 17934.135 36388.43771 23675.456 34020.6669 55807.28218 21859.4957 23999.68667 Sinapyl alcohol 1332.192857 1627.380478 1530.715667 1712.898 1689.326833 1617.893063 1089.35257 1583.872131 1501.4285 1207.03207 1228.151882 859.4489781 1099.578879 1411.864726 937.3272574 1631.073 1338.89575 3051.051818 1428.088344 1658.492758 1345.212927 1107.592706 1318.153846 1143.338454 2718.954667 1724.105909 2204.455 1317.0815 1482.843826 1699.436 4093.188333 2921.840188 2724.522273 1421.954809 1627.53556 1573.011429 1445.87481 1424.396216 1671.537525 2450.572645 1613.1122 2651.991325 3-Hydroxycapric acid 988.4336182 1366.729167 1403.430078 1293.152 1345.390918 1105.535 985.9812469 1178.119092 1273.746289 855.475708 660.6173706 732.6962891 1079.975024 711.0930176 1160.714014 1285.179 1484.34 1633.280475 1040.865735 1396.817999 854.6693176 760.4610443 927.01 852.7875183 1417.55271 497.5488281 704.8107666 827.4504089 1415.852948 1167.574695 1529.708838 1241.433289 1146.142857 377.705218 1350.539436 2361.888571 1418.15636 1027.219849 1583.927094 2167.86384 1214.022 1572.045117 Butabarbital 18594.66742 20252.15058 21019.51616 20363.71626 22404.47079 21384.27688 7740.777004 9601.596585 10971.1495 8036.49 9397.591789 15442.93358 14540.17342 15989.21033 12818.43861 24482.16925 17664.01105 19889.07153 13227.6125 11974.16171 14722.41405 17216.865 17960.52632 14236.02028 37730.496 29087.44684 22901.151 27216.40679 26427.1154 23382.57645 18462.89685 23170.26722 29405.87963 19015.97811 17016.76392 22472.5193 19487.29263 14741.55405 19255.06289 20145.338 18734.478 23405.112 1-Deoxy-D-xylulose 5-phosphate 2627.354545 4869.6805 4500.9027 2286.8154 4102.20754 3401.485474 5012.001632 6900.12615 3192.694266 2845.337147 4036.932565 7976.032087 2931.763636 3046.081462 3660.452043 3483.720947 2866.072244 3614.235992 2511.674471 3556.423436 2665.552322 3757.682468 2780.379333 3396.616087 7205.667286 5512.667538 3271.005333 3634.502727 6145.02957 5360.748464 2806.448046 2987.997538 3794.529572 8248.259118 3405.992513 3575.8905 2638.134545 4681.337227 2386.541229 1733.528 4233.13 2756.303092 Dethiobiotin 44079.39616 47609.44544 51601.6798 57622.80808 50686.44345 54659.88776 30891.93721 36231.9061 35268.24735 29000.88332 30905.96776 26183.12528 27026.166 34789.89684 25015.76653 31471.39765 38432.40011 28272.405 28418.40495 44609.84605 29146.91871 24360.1148 23768.18668 22655.694 27726.57569 24004.08564 36978.49271 23503.10667 36507.05222 34736.89895 13390.35616 13117.21471 29291.39618 37745.82181 29097.88926 31737.18542 35493.19667 22508.14417 41571.58947 21189.44615 25445.46653 24623.1561 N-Acetyl-L-Histidine 96008.10305 100482.8569 98092.54643 101419.6337 104682.7032 96108.27589 76352.25862 83847.5704 118525.0231 75774.07245 110294.9478 84382.55925 97063.61 82896.12566 84830.83741 77456.63357 64450.4245 95141.98 73898.98847 71192.42367 87469.928 74519.74008 106896.6327 90437.84605 68086.71861 79603.354 88613.84 79720.62994 121045.9658 100458.1651 60960.18145 54592.3143 58350.12268 68432.7319 67525.00026 74799.22266 124982.0712 77109.63413 93535.92794 65500.77959 67627.85666 72393.07206 DL-Vanillylmandelic acid 68529.52145 59682.90857 47821.40813 56005.12 52454.65077 65896.01332 140624.8583 93532.9902 77746.37933 91271.42759 92500.56424 146079.2407 98423.51013 72613.51521 100183.3486 76095.46745 93182.79033 46707.3279 62435.3 55622.6193 49550.3684 56514.56946 90292.00757 102480.9866 59242.91008 37380.41993 47274.71239 42027.81444 68995.8223 64978.94567 47798.82471 52771.4395 45812.01059 53972.60914 45603.51993 45787.36565 48491.13845 47203.44188 26402.32764 22034.365 45892.43725 52236.67808 2-Oxoadipic acid 33476.53948 38122.72713 38407.99939 38445.85 38200.55687 36878.45426 27218.80396 22813.9725 39916.83804 25974.33505 43129.35532 15150.90638 18981.30445 9518.589929 16820.00892 34919.71578 20890.55058 50581.2043 31180.59764 25670.9743 25106.08464 26845.65446 17822.35323 17355.43842 16248.9888 23506.24824 57835.94717 22468.71643 54254.78727 40119.46568 20774.71097 22802.656 18222.01201 26601.19429 37037.25277 37657.1295 33677.86161 42349.78473 77263.71374 33048.71427 23311.92522 26082.72918 O-Succinyl-L-homoserine 3143.813545 3747.7325 3914.004842 3746.172 3683.4625 4045.4838 2192.592846 3838.45 1460.70375 914.5671429 1984.909909 3006.9 2141.616889 2466.2588 1679.636 3578.277938 2864.600909 2405.8805 2836.585333 1846.100167 2769.263318 2627.319944 3388.039167 2705.344737 6381.960182 8090.2478 3823.67925 4698.567714 4779.414545 6026.604583 3225.637 4994.370909 5692.090947 3788.682857 4529.977455 3509.6505 3747.076364 2732.863636 3475.573933 4260.541214 3676.338846 3758.323529 Vanylglycol 14608.962 15094.09461 13128.39105 9956.338476 13302.28565 14439.73911 15811.09368 12587.34338 10278.48149 10853.66933 7766.564118 16431.73654 17411.4525 14699.87942 14813.26835 11710.6294 10489.9572 12209.02487 4319.784692 8736.744188 11743.5167 13617.013 14358.93535 15931.9531 12925.647 8988.60513 4935.561615 11073.29085 12717.73482 10748.50232 15178.18174 16403.499 16383.88281 7241.695588 11321.33367 11988.35609 10586.61522 12470.90333 11591.90177 6930.288 13839.25675 13404.9037 N-Acetyl-D-glucosamine 52076.46076 33366.00677 40847.6479 32877.5392 30700.54033 34558.3971 18669.37207 18352.34965 22406.89057 19853.44646 18046.22715 18720.68887 18843.89228 13166.77724 17640.88688 36824.97 30791.376 35133.22031 19440.23404 32757.24925 39181.88483 43143.30352 66483.2778 39618.3458 16166.20724 16095.09416 18566.55373 23867.61163 14966.06013 19295.36361 12000.26989 12958.49946 10702.94695 29453.1359 51264.19345 51036.2263 70126.82833 49164.19405 44937.93346 9970.054369 10162.47527 8673.10212 Tiopronin 18844.15011 19273.12033 21416.59006 22515.237 24122.59168 21891.99059 9937.601833 9845.839 10322.28462 8450.464286 12079.71389 11100.18847 10173.88592 13698.87167 7636.332733 30711.25646 21327.88615 25462.89944 20798.67844 22059.61247 17378.2725 16601.208 20887.32842 18269.13224 17165.96284 22326.59811 14319.75316 14445.96785 22617.12563 19221.33333 12376.61168 14129.71627 16677.6909 22766.83653 25814.385 22706.04061 20012.23063 24647.85921 28833.15024 24819.912 25447.36235 26768.76741 L-Fucose-1-phosphate 10809.16881 13545.1244 8889.093 8693.685 10379.36167 9962.182167 15073.96839 16752.58324 8899.840957 6399.839059 18223.70343 6991.017368 6490.2906 6014.085808 9225.109333 9350.791833 7895.836 11743.03533 11829.89276 12718.58885 7891.189891 7698.277667 6775.309444 6596.304706 7770.536438 8886.531765 10314.85405 8005.371 12891.78367 19790.75262 7770.115706 7975.579941 10438.39857 7231.107647 9220.497519 6941.838562 11400.1745 7417.59375 6138.048611 9913.3716 7451.249389 5940.835556 7-Methylxanthine 48498.03995 54144.42941 54104.37067 53651.5591 58539.64344 52180.03676 18212.90455 17420.01767 33046.68611 22076.35875 37348.00928 26453.19186 39255.15335 52539.60595 22888.28455 63364.15714 44437.24141 61960.97765 73769.71974 51425.3373 78206.9561 88995.14925 59190.52415 52970.96778 35874.76706 63084.5334 68534.154 39545.51576 41762.03778 44396.17578 28592.67757 28323.03352 30166.12786 59719.09065 62650.42272 64913.9569 59482.1861 50448.44444 79547.58405 65952.20967 68816.35183 55526.13885 D-Glucarate 1502.666667 2016.871446 2255.952466 1829.047846 2414.139557 1706.241706 2283.5631 2184.77 3148.795294 2385.624444 2446.13376 1484.58 1452.482857 1528.45 1543.464 2436.864 2415.174353 2046.136111 1320.192 2167.88 1791.321625 553.1344 1153.440273 1750.661169 923.6865 1899.389117 1768.859723 1772.315903 1790.812824 2301.86095 1584.896045 1608.627814 1847.76908 1634.758804 1734.559857 1584.301833 1833.618634 1951.071582 2143.081742 2023.973117 2648.860867 1567.004004 Pentobarbital 45093.03833 46452.70205 45213.38905 47520.12855 45692.532 43104.80662 18068.5775 24648.20357 25324.57785 18129.75177 20559.09679 32494.01443 35338.7071 33289.31864 29055.45323 34164.26018 36189.42695 41901.52759 32298.88533 23703.5505 33117.29716 35465.4525 36441.70514 30749.91586 71284.66986 64626.15876 47492.54889 55331.147 65648.47776 56568.61957 35081.1511 47534.51314 59708.61225 44270.24457 34585.0009 47426.18529 42749.51786 30674.39314 41145.1101 39273.02848 34974.14714 42819.72471 3,4-Methylenedioxymethamphetamine (MDMA) 2445.701889 2520.762222 2613.319 2545.401188 2351.253333 2887.222333 1598.542125 1278.43125 2073.08325 1579.6992 1652.103444 1353.880476 1280.077231 1865.651167 1566.520917 4422.15 4118.126613 2849.7 3898.206929 3108.291 2925.23 2964.083615 3152.619 3359.328514 1402.415933 1609.0326 1584.13 1298.304 2121.332686 1851.80688 1936.518199 1439.1525 1677.094286 2840.880429 3720.153818 3183.241 2916.387375 3090.598211 3189.101143 2490.226941 3494.045545 3444.022857 Suberylglycine 48218.31678 42997.19875 42448.91833 41934.774 45299.85911 43360.47033 21296.4345 38461.15667 22194.79371 17482.27835 31441.79133 34387.42178 29827.53433 33056.70759 20648.382 38690.946 34049.59024 53477.34059 42240.74 25354.0818 36273.93417 36174.50212 34083.20678 38662.61561 56407.945 68003.45572 51584.89439 45198.081 57177.35494 52773.34806 32154.591 34971.56667 49786.837 35742.20653 36067.52241 36393.28481 37413.20889 29696.058 41851.51253 42528.76233 41471.20406 39465.00467 5-methoxytryptophan 1824.651429 1526.675 2699.652375 2708.324308 2560.676533 2977.612 41302.16747 39569.47404 42516.47071 39575.45094 41320.68343 1765.842222 1756.9539 48579.14268 39684.51009 49357.33333 1556.597786 2282.945 1646.607636 1124.365714 2113.823833 2065.153846 40079.07298 34708.91335 3572.5525 3794.865455 2788.629462 2059.322417 4350.801538 2692.695 1708.8 3446.07016 2232.5541 1749.013333 38962.98509 2183.820737 1775.247867 33805.95478 2018.868462 1704.328889 2653.98 1238.26 Guanidoacetic acid 3285.725899 2415.455944 2882.367421 3590.722783 5459.439018 3369.813409 3200.442429 2305.263857 3946.328826 2424.0503 1947.503687 2409.369344 1942.6029 2336.787775 3749.51625 3250.344316 3564.026353 8203.531737 865.6540714 3130.399274 2604.144287 2183.321379 4124.493095 3592.409714 3640.053895 2535.971548 2064.03965 1747.927176 1826.839 3802.291091 3372.073476 3765.924 3055.285477 2050.3356 2763.380171 2218.429313 6359.821152 3889.30744 3106.804071 4034.844346 4013.10075 3839.512102 2-Dehydro-3-deoxy-D-gluconate 1602.5875 1895.478571 2186.615532 1743.037647 1885.288889 2005.08 2040.941538 2816.583 3489.411273 1655.921667 1687.64025 1722.878182 3886.461429 2648.718385 1418.291151 2401.309867 4779.757375 1808.664 2033.6862 2732.057778 1935.334789 1711.551129 5717.432 2312.018182 1348.254089 1392.779528 1307.169678 1206.610936 1606.562953 1676.424975 1300.821827 1213.346698 1259.324077 1273.399353 1529.47525 1404.961697 1458.707424 1691.7599 2309.136545 1491.578613 1315.005824 796.7933333 5'-O-methylthymidine 20058.82626 21660.71741 31403.17439 18020.21778 25198.93584 34928.11517 39205.34231 19852.64752 30768.72144 33839.88952 28622.83956 14694.2845 19329.62133 20321.851 28333.67762 24589.38586 20439.36764 39491.743 43731.74969 20979.80127 26361.83311 16932.00545 28602.01899 26340.33623 22122.96281 18340.18208 16886.72143 30540.66414 23391.46836 3920.171154 20019.5704 20694.32264 23003.73057 36167.29527 41072.12517 20303.53083 28128.62546 43101.86909 47972.17735 21500.58819 22094.05315 22212.40963 Acetylcarnitine 37636.43585 42442.76946 41008.83057 44960.04938 45504.38579 37986.72923 31900.01253 128724.2597 35654.31692 26333.26338 101752.9629 43010.78687 42396.205 66341.94 50710.195 37226.75762 42244.33569 30788.74286 76969.26183 13896.11492 39341.18346 48593.70921 45487.23177 82325.16118 21966.10015 44441.96393 28478.32938 31384.67333 48852.3 33000.49415 15033.24237 20542.76704 16933.30329 23825.85231 21770.65538 19929.17469 18996.2325 16307.95167 18289.26 14468.15354 31284.55714 15195.52883 Tetrahydrobiopterin 21486.97757 21971.32059 22442.27632 21107.06814 21624.97248 20852.50125 23971.02453 25034.38937 25581.10218 27051.98772 16870.53585 26503.09022 25462.53386 26281.74632 28680.62127 16125.44689 17097.23167 16933.9855 21851.36781 32605.30589 27006.19416 22318.68977 19490.55729 19781.79053 10842.58673 9835.074162 16257.33547 21506.0536 15832.296 15945.71132 30666.02732 18869.35552 34701.07545 25195.49154 23471.07839 10145.45 17350.73271 16521.86205 18997.22941 15878.67663 19122.9875 22253.83172 D-Glucose 6-phosphate 142912.9156 153501.6259 145529.4612 143403.1111 156385.7223 146460.7903 243726.3943 194292.5678 154086.1323 106456.3218 195232.0819 282482.651 222991.8944 119375.83 222508.2801 159158.2123 123970.8373 314178.2893 186518.4631 193726.47 188816.9069 265940.152 254022.3248 172944.5574 67688.51621 46512.47129 55289.52746 74213.00259 88694.67847 64773.85109 89258.41432 131106.3297 162971.8242 64474.14592 56934.77387 53559.76 46697.3948 116648.055 55132.47554 46247.058 155260.4892 70177.40876 Thymidine 19528.0685 21341.73733 31838.68588 23571.6887 25300.75984 26465.17212 31172.84722 55107.3703 46657.68925 25694.28607 40728.07434 23561.809 19581.61089 28591.4286 33553.56727 25939.27267 27599.088 57864.95294 30368.57143 48622.47499 24363.3016 17361.11231 37991.492 23878.39125 20037.81 16212.15691 25301.67227 19156.57333 14960.13467 15606.7454 38275.09386 42476.67022 21553.987 11020.35375 9542.4928 35343.0927 17220.38167 37840.47983 2871.06 12773.964 17866.99671 20416.52 L-Fucose 1-phosphate 10679.7165 11276.21486 10854.64821 10122.0355 10959.85367 10615.43074 8357.110158 9540.325 10983.57379 12601.6153 8594.808353 8296.697 7149.205929 6305.653286 7823.842533 11765.91978 9818.857778 14396.54171 9122.021278 10413.16996 7702.744571 6687.332726 7094.58875 6746.584167 14011.62804 9476.436667 11178.67996 12036.14261 15028.27278 13460.14 8168.23375 8478.070263 8950.640095 10387.11475 11583.9157 8919.481818 11185.86014 17136.36722 10348.4075 7724.790316 8956.324 8647.979438 Azacitidine 5589.3783 5260.992217 6750.324222 7165.598481 6163.1703 7137.455231 4773.845842 6703.0425 4897.336 53051.33164 4178.883913 4102.438579 4286.380556 5185.856 57594.41087 9322.791556 5967.062591 5073.078462 5896.667556 51999.9236 58860.42784 3819.09125 5317.499889 4608.626579 7768.966154 11240.87669 8329.06844 7434.086778 10106.30419 8439.819292 51740.34516 6672.446316 7165.292842 5493.791333 6589.278 5651.370083 6738.8745 6765.909333 5612.518263 5131.35735 5591.028136 4943.400136 3-Phosphoserine 12757.69138 15078.50052 15645.55895 15439.48915 15152.71474 15752.55895 15071.58288 14944.14605 13805.19644 13143.38 13843.92 16958.1502 14302.17421 14988.73895 13289.48761 15230.86342 16288.7625 15550.34842 15962.16757 13141.65785 14712.75079 13512.95953 14161.23277 13178.9448 12654.69606 14120.02673 12692.01239 13097.83167 15019.8466 12762.93553 11483.08405 11949.78 13831.05743 12405.22105 13906.57354 12803.18074 14958.49472 13956.06313 14246.61 13354.42337 15158.98833 13995.09265 2-Deoxy-D-glucose 6-phosphate 7266.515684 7862.176263 7651.493824 8603.91675 7677.141353 9390.294529 5837.752278 8105.915824 5180.487702 4541.794875 5816.391333 11250.97628 6387.13975 5080.805386 4561.201333 7039.876529 4199.538706 7057.397941 3834.164421 8257.516167 4192.662778 5201.519375 7280.525267 4854.886789 10126.79188 12879.54589 7022.4136 7667.928632 9094.818824 9574.773944 5205.384474 4741.878059 7373.826263 17881.23664 8468.877529 7946.860842 9411.199412 9369.360867 4745.792857 4196.915538 7489.551632 5699.081706 N-Acetyl-L-phenylalanine 30802.83641 21473.03224 36946.25756 35451.40665 29922.66745 26650.92606 77169.47104 28660.13989 14706.39479 12419.13086 10509.32448 16231.9944 11017.34338 14702.48136 7936.300874 52389.36842 22882.33432 58150.09295 29038.56176 40627.97003 20032.29456 24086.99719 36549.36581 24435.58208 16427.52571 12737.64687 13947.87937 26206.87858 28005.89371 24184.24899 14488.22256 17975.78633 13053.56134 17490.69042 25030.37338 25619.89781 73115.57389 41152.98716 28788.12442 13108.37843 23430.19304 14778.90461 Thiamine 34850.85479 33857.12118 31395.4802 35545.71869 38201.031 32915.13938 24096.49388 24462.661 41873.91691 29579.51725 28577.04414 22439.81194 30570.02447 29046.19739 34095.41186 35927.4306 19461.58437 50223.25311 38859.1287 30945.95 38570.28067 31276.98581 33769.861 42430.0942 24245.28992 23212.1608 40890.42917 18531.0255 29012.2259 30436.93659 27849.9078 25001.59256 27564.14877 20655.87842 36833.08358 33987.0423 32192.9545 27524.51046 32041.03733 24984.79236 43351.2 37398.16269 Jasmonic acid 2169.761538 2855.676773 2782.184208 2569.87 3086.41115 3365.7261 2052.5884 3205.4 1335.657 1219.680692 2060.479726 2087.679618 2104.56601 1546.954 1524.4086 4539.118789 2256.266941 2732.286077 2619.890808 1607.446381 1731.650148 1206.666 2146.468571 1760.008 3382.08 4842.992812 3438.846316 3532.2 5549.627571 4237.894241 1803.231083 3006.392545 3608.437875 2000.873538 2821.422 1812.858556 2371.079053 2874.625313 2286.800125 1975.84 2719.380636 1598.996889 3-Indolepropionic acid 268431.9245 294176.8184 301811.1152 298880.0583 309564.0742 264239.3232 203164.2365 161903.8148 131007.2133 157635.9015 212605.781 241982.8576 312652.2223 154843.5891 181508.2176 200082.3475 180950.452 1773903.6 206351.4687 134025.8466 190241.5094 163523.9484 201427.1414 199700.7654 210742.016 140914.5776 179794.5592 141485.9303 267449.3948 203279.2063 203780.6098 216230.7102 106089.656 93302.28232 155551.3099 147524.3958 112659.3627 206774.2924 224045.5135 205002.1617 117302.7115 170302.6301 Gamma-Glutamylcysteine 5840.738182 9907.455081 7839.517889 7279.726 8280.150158 7688.463067 3546.936667 6931.83 8887.956 6035.329333 12911.65733 12412.11541 7160.022846 14888.28 7089.5875 5980.362857 1224.534 93655.29082 8745.32 3593.381556 12060.92553 9877.7103 5645.420923 11741.80763 1596.24 9002.717741 11504.14214 6561.39375 12568.4435 10563.37926 11487.75769 11383.39545 6855.363579 5811.674847 7588.508012 2181.055875 6875.957012 4583.627667 12570.1 11092.55687 8297.500511 8686.144658 Deoxyinosine 2625.58 3093.432304 3044.0625 3038.072487 3682.692 2530.524 1511.63133 2583.524556 2881.985 9034.129333 1086.509766 1414.425751 1290.494446 2172.340771 3006.809784 3246.292875 6368.662417 2424.85775 2577.3863 1328.94 1962.652667 1416.681 1335.864727 1161.833038 1388.367429 2623.335 3965.4325 3166.605714 1925.600182 8209.89719 1314.755268 1537.554286 5548.817 1735.736755 2933.7 1935.0975 6725.151514 6326.142167 4862.238 6447.769462 3483.396923 1047.868576 2-keto-D-Gluconic acid 3047.321538 3255.957353 3583.765714 3591.160714 3317.329167 3689.973095 3128.144412 3984.133111 3105.171429 3203.391429 3673.81 3735.31 3143.98 4288.6256 3059.851737 3034.457857 2386.746 4798.294 3290.344235 4771.564471 3248.518824 3401.700647 4043.269435 2879.108 2689.1466 1835.036667 2833.775737 3599.288 2806.353667 3378.930135 2213.215385 3062.694122 2447.075375 1586.244 2525.559231 2159.634652 1849.3734 3339.838636 2598.255154 2445.328053 2450.802857 1336.218 Primidone 32153.47813 34197.09476 32335.84352 34481.36781 34656.41813 36661.97356 43492.86554 32115.23062 39020.13752 42714.15736 33534.506 42919.51096 36143.02848 51134.17788 48012.23811 39270.45332 31370.589 33407.25967 26278.89196 32735.64268 44565.48304 39167.12838 38037.90124 36490.8338 21253.744 23915.29642 29408.94444 22487.61492 26590.423 28616.35392 21608.29183 22098.02336 29131.53075 15606.8952 22464.32778 14697.3635 21028.55828 19177.01556 16674.84035 18974.882 23283.73635 17737.32536 Dihydrothymine 4456.016053 4159.607609 5177.036907 4899.84 4283.4945 4854.765471 3252.020996 3294.136541 2526.286179 2178.225 2961.38825 1925.330667 2839.85717 3536.226254 1331.29 3967.647556 3484.163571 21727.84572 4024.29 3913.946129 4112.6966 1257.026643 2624.739533 3186.110136 3209.318481 3133.33925 3169.24231 1432.280308 2521.03245 835.85 8234.8245 2890.586103 2627.308125 1923.6594 1714.415944 1538.434118 4602.508241 2322.434545 10187.04423 6718.656278 2971.112139 3923.678081 6-Phospho-D-gluconate 292512.8535 299799.06 300940.3113 300771.2857 304811.4017 315722.287 355155.4191 357274.4917 72024.74967 83269.3696 65973.69867 499075.4275 222969.12 174324.0284 204086.213 42174.76421 51080.14871 112753.3096 75197.00181 93262.2863 58647.34157 143102.1 248479.6266 90606.00086 423667.856 273524.5849 146823.132 649395.5765 191675.7991 147511.0028 584885.8847 763977.1925 1370499.413 154476.3842 242905.5923 94566.36368 95955.57948 273284.3453 163821.3107 116326.1833 690998.8781 362998.5642 Glycerophosphocholine 2495.508474 2244.980769 2187.354 2960.632151 2433.44 2436.670696 3463.36863 2160.8 3918.677621 2356.74225 2372.5975 2580.220139 2134.6655 2615.017548 1934.606533 3136.460182 3013.024667 3006.56 2525.87875 2707.747154 2117.035625 2600.75733 1979.504636 2092.006636 1456.988538 1114.884429 1581.081429 1247.983813 2654.370374 1416.1491 1799.588421 1113.661714 1060.5 1647.432222 2469.060962 2924.92878 1442.206667 1852.851 2654.241504 2567.731641 1367.16804 2218.790967 Salsalate 98891.60106 128250.5255 95433.58604 116118.2592 111210.3668 111872.3426 98527.25142 56718.16 155731.264 97526.25655 63274.66667 68855.27059 91235.50042 132701.4099 64250.29512 162737.946 99892.10229 184794.1457 104272.2971 117546.0429 113837.3624 90316.70077 98773.52656 73384.96685 65003.54902 86127.69136 90358.17428 93080.92662 116003.9757 99621.25647 67125.01724 67412.85249 82226.68071 86015.11771 90090.49851 70305.88727 48176.21642 84004.73912 103224.3779 53911.60996 71892.102 61195.0416 Ribothymidine 25798.97253 22170.14296 22670.54624 23733.61322 22499.16144 21122.95158 17502.21925 25576.45204 13123.76826 14203.51183 24371.97654 23783.24232 12521.783 15327.5796 16234.37962 11410.55025 21132.73737 23555.53629 22861.52179 14037.84762 12766.22667 14206.39395 22465.15387 21603.64635 26798.39492 25454.04417 25415.559 25642.57528 30526.8675 30444.59448 19551.2104 22142.97454 23390.78167 11322.62492 21459.82092 18662.53764 20771.048 19471.34475 18156.084 19916.62816 23288.8355 23971.53137 Aklomide 7495.077857 16886.331 19897.62624 12446.6825 18930.37929 16357.88947 20165.6197 16150.2964 9745.000792 4682.685714 6727.685168 26251.7645 9374.418421 10298.911 12543.5574 8785.641111 7515.334659 10091.43838 6435.402895 8948.890713 1705.374 11581.01902 14299.11626 8433.977783 23153.68 17647.04865 10303.08859 27409.29247 10252.18747 7454.145 32885.4786 42590.1309 71578.98158 9543.0156 11935.63106 7599.795674 7066.337291 7966.487077 3781.356667 3587.052923 39648.73489 18165.03825 Fructose 1-phosphate 2220.465 2572.872208 2700.325019 2319.14475 2285.761667 3007.589167 2272.006022 5251.09 5535.508571 3003.094367 2409.44656 1907.062286 2099.655 2780.070374 2106.552857 2412.81 2598.923075 8810.646 2457.381818 2829.345194 2824.240811 2540.425781 2491.225454 2229.809347 2030.537381 1868.578875 3714.143393 2385.354004 1832.050182 2232.135325 3126.379167 2316.562706 2330.216769 1662.729818 2455.597297 2176.528046 2203.1514 2486.74174 2169.565714 2135.951402 2112.260396 1783.690956 D-Mannose-6-phosphate 7875.042473 8356.530231 10914.45073 11549.67353 8967.72359 12005.89166 8651.676655 9415.260474 8583.108781 8493.898861 7897.544885 7476.39075 7184.40923 8035.882721 8537.354413 9204.009958 8326.904411 7689.698802 7560.685975 7751.343479 7682.447881 7398.028214 8298.801092 8721.421169 9478.081455 6551.183411 7650.873146 7936.569529 8807.462 11482.935 6557.804765 7346.838811 7744.494889 12991.30677 14223.81611 8476.940313 6555.747408 7344.208731 9258.072353 6035.20965 8237.402778 8558.946625 Bufexamac 48253.78306 31688.15505 44834.28474 44301.588 48170.58535 43381.49698 28831.74408 50561.27158 32448.40421 28519.3373 61007.70312 64232.71291 70075.32106 170610.1734 161956.1128 57396.26412 34817.57846 65305.25532 63264.13029 19077.95368 244903.8506 222798.1988 68297.17069 75388.64853 119596.0143 20778.93424 38202.04947 120211.2329 42610.59974 151253.7445 14553.62333 20407.93167 100338.3166 16361.21647 28448.0445 37082.33354 63368.20235 17462.52353 143198.759 120593.9365 37694.36343 143635.1304 Stavudine 12825.372 20228.67394 12050.376 13917.825 14937.28542 13882.95675 5144.0265 23133.6051 28231.164 28689.438 2885.078737 11462.70363 6853.930629 19156.00493 15163.73721 39675.56923 13686.60429 19350.94343 25121.25566 24673.84273 20540.85776 22912.14623 11974.30127 16472.29795 4863.5451 12130.53376 16334.89825 10334.76 5100.911667 24859.737 6670.243385 5690.88 4617.598364 10977.58012 13011.50247 11418.07275 14803.95 12061.46333 14923.2925 11876.0085 7722.524054 3853.129846 Pyridoxal 5'-phosphate 6645.017375 6605.5808 6591.0411 7736.82 6918.206625 7044.582176 8231.403933 9140.184 6786.553267 2544.96 6400.2105 13435.56471 8539.234594 6531.831429 11829.048 4905.147231 5845.833789 3383.876923 5115.162786 4834.113133 5095.726667 7525.990364 6592.362667 6293.0659 3808.414909 3876.741 3665.721318 11227.68735 7496.183588 8800.858192 2429.16 2727.799053 3243.301286 5677.153079 5230.131 3659.39 5788.423333 3225.475 2358.3 2268.928278 3488.074545 2797.033667 Xanthosine 26752.89933 26888.57 27388.9715 27820.4718 27549.6756 25451.02583 13794.83 28825.09879 32542.497 22029.80477 62646.547 16408.87248 36774.378 66528.082 28463.00906 30068.76 13249.6 22151.766 40760.28846 8411.278111 56373.32077 48747.30354 22215.555 41892.25024 10881.80525 23770.55611 26842.53642 23499.56 14151.564 13971.75583 5860.8186 10590.90363 8589.843733 10874.51714 17410.28453 9689.807636 8682.307692 14145.94904 16391.23424 9141.973972 19174.01033 6973.848091 D-Biotin 3895.49475 3821.52065 3931.714912 4261.024814 3314.887412 3996.29 4199.638672 6987.779647 6492.2403 4312.857143 13311.49832 2754.687026 3136.031072 2642.796995 2942.823895 8838.497556 2421.982 4375.59274 4178.306112 7221.492167 2114.728896 2346.984176 2897.961817 2305.477719 2597.75758 2945.663756 6154.78 2956.05885 4632.005 3863.166316 2362.80881 2258.239784 2555.561459 2515.645501 2731.518656 3101.443864 3746.293168 5137.964438 3019.15045 2030.321991 2283.900197 2974.628771 (R)-mevalonic acid 5-Phosphate 32500.82747 31225.45008 39336.948 33897.556 40412.9984 33676.14286 74670.6818 227425.9569 42410.92 38092.18486 57401.05144 4739.14625 47619.80735 39512.88807 45378.12462 55941.95859 26325.13981 31446.84529 42329.87733 61295.25583 45808.09769 13615.824 46376.12154 6346.165 11510.65254 46387.78999 20431.85036 44231.00648 31866.02273 4754.228333 10183.68 54031.89562 12423.984 11303.90377 9567.34 46027.35551 43234.39703 30614.9101 36657.72947 5716.285714 7331.35 10559.98847 Phenylpropionylglycine 3558.1313 2905.622211 2596.942765 3964.129105 3690.256889 4465.770323 4981.122825 3975.62948 1978.793158 4289.120162 3594.454549 1907.820353 3036.291708 2220.912737 1940.054667 5254.649 2189.980077 11445.93704 4457.963674 3541.359 2780.663588 1898.113941 3699.054932 3233.858928 3111.725826 2818.575111 4160.198313 2151.84 4671.430706 3533.755263 3521.661176 2686.789474 3908.840467 3061.136842 3227.990684 3757.5445 4855.476429 4232.717563 3972.407368 4623.0795 4011.468474 2907.6565 Inosine 3576.313 2575.303421 5294.920166 5128.246914 3070.720333 3318.11619 5203.924777 3193.255897 4951.841858 2382.307278 2152.32 5904.658332 1396.982222 4866.851334 2895.793615 2793.396 2312.452357 4683.680179 5371.253405 3935.454182 4470.145304 5350.0178 5358.283192 4071.652714 5456.388116 4569.0375 4655.406136 3935.398261 4064.275 5459.532424 4638.282 5071.713284 5800.658442 4020.529046 3396.33 4230.378621 2742.903947 2788.061538 4248.3506 4046.14831 2456.222308 4224.597792 2'-Deoxy-D-ribose 4866.533333 5004.306563 3861.469385 5089.099235 4723.325571 4802.295333 407.4252 1458.765 2200.524706 6888.047888 7691.450809 3931.151235 3419.75 7004.158589 2873.945455 7483.458368 8070.145008 7897.416748 7273.346273 6986.084155 7635.051439 3279.663818 7465.07724 3163.385419 9595.35916 6800.088769 6158.71413 5501.870571 9461.711288 5503.064688 3655.475437 6770.990952 7129.229333 5731.23844 3756.0975 5330.296812 4188.233824 3255.684375 4993.366429 5711.173682 5494.7048 8249.414978 Sulfamethizole 22379.762 24216.63861 21612.98752 21472.27245 21894.451 22842.14663 21335.10225 15094.74036 23236.50677 17515.18005 17975.77222 12336.55071 16851.12891 28818.65455 20709.60073 47207.98091 31645.59109 31072.3643 30030.05535 27510.12783 32662.78591 23312.3538 19586.08414 24146.57147 12364.57079 27029.60981 17813.42042 12619.48705 14844.34511 22018.04917 15687.92925 14259.36835 19395.54014 18676.14514 21980.32931 18916.60145 17733.26479 22923.84949 14563.04076 25250.94779 15610.1971 13844.99057 (-)-Naringenin 58894.9957 58803.69133 61285.69311 60359.3055 61635.36433 58551.3965 10772.01803 9662.378401 13570.2808 12851.77082 13174.37944 11357.35086 11066.82906 15806.22584 13254.17544 167420.8149 119885.4648 50256.91167 132797.5892 26705.57801 56132.35032 27159.30648 57956.33338 69393.52672 10835.60217 14041.5695 15250.52022 11993.63678 13714.52797 15073.75562 11481.20739 9425.705693 13577.41071 94544.583 135280.3232 83336.41067 41922.38547 188663.1696 46021.094 64009.75785 237153.8476 80724.15563 2-Deoxyribose 5-phosphate 55732.98811 60644.35653 64035.40642 66479.785 63307.83882 56466.0355 39182.21211 58659.32579 44303.62917 35910.94817 54715.64229 118699.6397 25254.50767 68625.96174 51512.08179 95671.46077 113952.0461 173933.6178 52425.46585 64746.17936 92194.8885 73348.85406 33810.64211 28464.54841 26631.21409 17448.4014 32288.55529 28611.55667 40585.37273 68282.63714 22472.41932 14940.77168 31278.5746 38740.84313 15189.226 34912.86667 108765.9029 78795.87333 52246.89489 72740.08247 36753.93107 36804.48 Acetylvalerenolic acid 16294.2708 15199.30978 19999.96346 17698.38638 15083.67177 22254.3475 11284.11429 41502.46914 66310.41052 11983.35493 8223.375143 43915.75212 4312.147273 5674.407667 36218.32464 9950.857067 9737.522727 8948.557692 9792.3 48009.73243 60601.53537 45029.78353 47525.2685 36696.04818 6483.128667 7950.111545 33718.1993 30575.04506 12119.094 10047.2652 24298.47867 4206.355556 31931.16023 5267.484 4036.032 8886.716333 33542.75791 7657.2216 37186.15279 36659.18369 44695.09133 5673.071 3-Methyluridine 14958.32725 14267.31255 15054.79545 14087.15332 15142.02821 15770.9425 15227.97228 24479.07522 11951.61158 12637.38912 19569.78333 23637.49322 14344.23421 16205.56824 15787.62742 12053.57633 11733.14086 10228.92327 14173.89316 9035.182 5649.519611 9977.947667 12401.753 9385.5599 24400.49095 10902.37686 8802.2693 15879.27505 16759.7998 15434.73711 11959.70484 13072.51889 19949.91632 11521.5565 11046.33882 10355.63322 7846.750565 6813.458592 5515.928509 7330.296522 13624.71 10393.78314 D-Glucosamine 1-phosphate (Glucosamine-1P) 3707.763526 4568.883789 4092.940837 3998.334032 4251.918369 4145.692737 4946.79535 3908.31665 5091.340882 5244.969462 4819.330444 4798.382 3902.463158 3920.294737 3447.676105 5901.72765 5331.190714 4989.910125 6247.93455 4555.377655 5138.283182 5093.31279 4454.603302 4201.327 3195.328674 2944.205322 3513.926412 3177.919125 3558.61813 3470.595167 3011.48941 3360.989995 3460.858516 3419.06729 3669.341283 3175.985332 3135.445192 3461.893133 3319.695394 2951.446567 4006.135389 4951.162415 gamma-L-Glutamyl-L-phenylalanine 26906.20644 29831.93811 30472.66567 30998.9124 34733.10014 35099.7 26954.92795 33115.4072 29649.83023 29201.36178 26861.23872 20020.98858 23651.1152 41278.52722 20463.23226 64475.89861 28739.03318 41446.67917 38970.88597 18797.6256 34002.38994 27963.43459 24790.07786 24272.65125 31407.12121 37721.26328 29858.38567 32041.28757 34906.25948 29345.49556 19049.23135 28767.47979 25857.71641 20357.66682 29038.44571 20677.10686 23557.962 22717.551 24713.05737 17920.52891 24049.94143 18567.57252 3-Hydroxydodecanoic acid 18696.49389 19525.206 19221.63977 19600.92667 18911.76921 17239.77794 30462.32507 266639.6672 16737.40009 35102.97521 17608.53468 19148.8682 10025.939 23975.67617 442826.9169 25774.3734 20008.275 67883.13636 18535.81091 9018.483 21570.15467 22507.71553 15568.49005 23991.233 49507.544 20565.5636 18105.95684 14502.7511 22013.625 14429.21789 33681.68014 16602.1272 17382.8625 9718.850556 357504.905 27583.17538 19015.90527 41906.31173 28770.89761 28092.33236 14433.2607 13311.69231 2'-O-Methyluridine 34935.23556 32339.19373 35129.9901 40269.88941 35121.52073 31715.84571 9760.407462 21796.21182 35197.88891 17082.04541 15673.19433 16779.09041 15620.28327 21849.69972 7953.205 20459.18983 57031.64143 19053.79189 21016.06082 22026.62941 22463.4787 1169.952 19776.10244 17758.16297 35621.04 72705.0765 111594.1462 56921.52857 30229.39462 77405.56314 27437.92015 28611.61836 51076.96667 29827.425 18933.07244 30261.34504 88743.53739 26572.50142 34470.38348 39484.89682 61572.70024 15440.30475 Acadesine (Drug) 43394.283 42345.94886 43049.07031 40211.84588 41260.42876 40092.03356 23913.40369 67184.181 31976.20615 28565.13147 85472.08611 22148.808 36381.09231 76164.73375 40162.93188 49862.2212 30776.93765 59482.60763 74160.50985 11597.90779 69546.10953 58976.70188 27723.58773 69580.7092 16867.77857 33882.49089 28083.429 32864.99494 26216.23464 21729.6505 10524.22983 16008.3 15335.034 16791.408 23635.63125 18923.698 15284.40091 17781.74615 20167.08769 15557.24633 28189.98995 11238.34393 L-Aspartyl-L-phenylalanine 4067.345524 4428.373333 4681.11719 4849.109 4804.994118 4966.712667 3547.452 4130.148807 4017.219286 4165.514696 3932.252667 3899.993254 3358.531642 3716.833751 3779.78133 4050.566294 6191.861762 4923.13866 4246.831545 4191.376712 3623.737564 358.208 4024.805455 3535.748423 4798.31405 5181.913143 6259.44005 4337.841857 4747.938963 5243.67225 4115.918054 4405.130452 4321.665714 4410.176318 3967.97765 4753.539818 5594.442762 4694.739333 5092.982864 4814.426765 4575.007955 4544.580014 D-glucosamine 6-phosphate 37408.03415 35354.59292 39778.40978 43216.39511 41837.24122 43483.123 25415.37784 13131.54316 26198.40788 12128.30911 16003.73428 14787.0495 22859.19888 25222.93131 22922.01615 20595.73839 40130.92558 35037.95622 18716.25879 24133.49537 15646.57646 21188.37611 20618.42261 16159.5045 48519.96792 54799.72736 53518.26862 58031.4181 33186.57935 43761.65397 59875.725 57307.5636 72760.6935 31197.23933 60626.45819 41698.6895 45166.87538 62081.619 44858.82703 65328.67492 34170.67411 50444.97353 2-Thiocytidine 2410.127143 2285.379533 3493.127024 2613.877223 2366.463636 2726.001 2651.906 2445.39071 2651.03875 2113.659938 2416.854 2656.705133 1865.771429 2505.2875 2048.125 2655.89875 3489.4608 3630.437143 2719.250211 2905.3954 2610.699 2369.171 2548.363 2915.294167 1828.500692 2068.849263 2332.573073 2245.9615 2302.9765 2365.672 1949.655 2016.392857 2045.753667 1911.954286 1885.470278 1858.238308 2081.928316 2584.55925 2237.506581 1878.706 2439.948545 1786.346579 N-Acetylmannosamine 5896.7931 6108.149444 6209.763409 6289.562444 6329.746667 6271.221688 3256.09295 2175.324947 2826.006263 2038.760086 4123.270895 3794.741526 4464.475346 6146.042842 2155.663 6230.215737 3490.8825 6810.836818 7509.284615 3622.9242 7243.718824 9768.018474 5486.581579 4446.515857 6927.4656 12194.40895 8521.167867 6233.022283 5997.223529 6988.160056 5350.867846 5002.381895 4705.975 5933.321333 5213.943563 6337.209643 6412.256458 4388.5495 10113.8895 9957.379895 7129.218526 5512.6 Salidroside 48809.4845 45562.98323 49179.68792 44585.34472 50800.4156 48330.6495 85888.45584 38409.59219 68796.95704 71039.24596 84012.70948 164440.3936 160668.0414 97811.70988 53611.216 18841.5828 21839.31984 21292.10508 20937.56148 74743.19604 27536.60184 70193.94488 113901.4483 15094.33142 28696.70928 12753.84046 21341.95744 46539.8088 15433.54569 19132.87552 25090.99158 26909.94452 37012.86648 15114.01072 25215.04364 15872.66577 30597.20472 16687.53168 10931.28473 14262.05731 16888.10668 11339.656 Ethosuximide 65340.99684 72069.2265 67935.373 69380.65789 83419.58633 54298.04029 50940.42 110290.1846 79901.51343 59366.45524 73091.37461 63003.19963 73796.91981 73297.50358 58124.318 67532.55995 67736.42427 54173.15894 64411.55529 58718.96567 59752.06418 73487.505 68019.31905 59327.1876 45835.74 42800.55 56263.21111 47935.405 77111.673 85518.45 28204.865 28757.17495 50729.49329 69169.14346 55033.67138 59298.135 78183.32638 54244.25496 69207.99246 33674.08664 59338.94591 50359.04408 Floxuridine 16000.32389 18262.99605 19228.8257 18306.77348 18702.36163 17872.659 20791.21075 42332.54604 28911.9635 30142.47454 16381.79046 18421.9812 16186.98445 24820.53986 27996.9525 23813.345 28859.208 13011.58938 18298.44743 14675.86415 15820.16957 23258.87217 13161.42505 20118.4656 4504.774118 10052.1241 17791.79836 6969.246647 9155.872 13922.4108 13338.97324 16546.74083 5032.051455 9972.870601 3320.249846 10394.17224 6792.565333 10023.81581 8111.698198 11028.62082 16664.17515 10747.77991 Deoxyguanosine 2737.077667 4518.976364 4633.436071 3071.80188 3897.608047 2206.925182 3680.610155 2744.358647 2110.347417 2835.210909 1883.735 2436.179438 1976.009733 2180.25 3229.907174 6149.82368 3745.05957 3199.815 2132.055 2472.137 6450.4605 2015.559 2221.76 2612.428235 2933.381647 3381.329 2440.341 6065.744174 4429.498846 2186.5094 2487.933 2254.88 2700.874563 2106.205647 3624.08139 2007.555 2129.588889 3213.021484 2006.4 1963.064444 4207.46582 1913.38 Acyclovir 40254.55778 39146.17009 48041.04588 40750.39682 42746.47433 43822.61059 30793.58961 35067.29673 32941.16563 27407.96482 32249.06504 38593.90737 30657.4543 32161.80945 32901.78021 41023.15636 42018.03364 37699.80394 42041.51661 34829.37169 31839.96682 34742.55004 44415.72726 39443.98671 52064.22227 50402.26722 40261.33043 44712.83204 49164.8533 49785.77018 34252.27909 41509.83952 49533.31988 44529.42206 47374.24226 45556.28311 40498.60232 41256.929 39989.91033 44594.4827 54201.4 45851.72468 N4-Acetylcytidine 26822.21145 34331.466 29568.30382 28399.77183 28855.83025 29149.62555 22763.7809 27298.905 24371.49415 21748.62552 22484.583 23304.204 24083.54458 22913.76983 21563.50752 24005.64418 25258.92658 24514.92285 27256.95315 20853.20126 21251.32917 24283.699 27359.8627 25809.26261 34496.79391 35690.61091 32316.16468 32822.26696 35894.74159 36318.449 27719.91821 30215.586 31878.2103 29364.51635 31943.55443 31248.28935 30506.43321 30686.435 29322.96065 33758.21354 32889.74974 30229.10271 (+-)-Taxifolin 35242.719 43363.11771 34018.63632 35072.55532 32651.35773 30908.45145 40032.4275 40409.55286 19768.1089 24869.75573 721.278 77267.61852 37071.07757 40079.7915 60646.28671 24732.072 16927.404 20997.54554 20084.31733 19591.72109 26315.76145 51197.30341 42526.33624 37895.26857 17202.15529 24950.0504 18739.7671 22366.10398 31822.79177 17394.38077 21924.66159 52907.06018 66802.81732 23624.9999 18235.5261 14860.19147 15399.43155 19445.39255 12084.89526 14192.55158 44776.67496 24046.98641 Kaempferol 28382.02285 30400.584 32626.90154 35182.90154 29279.12671 29549.86622 35478.50357 36946.4295 20431.63359 26393.76989 21121.1648 64556.87195 30913.79255 36722.96045 52632.56086 26275.12333 26319.0481 25790.93642 26654.68056 33214.59285 25280.71565 41343.456 39445.26148 34188.102 27903.5373 17891.65674 15349.08772 18601.74643 25652.9824 19527.72547 25065.89311 46987.2065 59222.34705 19259.153 21664.03256 18328.31889 16001.05304 20666.02581 13932.56464 14716.87626 36581.6919 20088.7645 Abscisic Acid (cis,trans) 10538.46675 13971.971 14304.00522 15716.35425 12838.45142 12695.39286 24006.4383 21120.00527 22830.31469 14501.274 20214.52083 9009.987522 15023.00381 17148.60618 18946.87835 13923.57273 23544.52577 24540.28329 13663.79328 19051.08529 9256.3702 18041.70143 16182.28803 19777.76404 14584.97531 3650.636 22590.94155 16548.93424 19311.10306 27726.88958 7327.376833 6136.113273 18954.02978 8093.760714 18630.02862 19596.58304 21541.62192 17213.96412 17261.76727 20130.5977 19075.37146 7440.501026 2'-Deoxyuridine 23785.58769 28726.19517 24404.952 30026.59635 28352.23637 23273.67778 11432.52184 41321.01823 25286.78647 21579.19553 15017.21464 87461.8385 9062.181818 3579.596429 14548.75041 27282.30393 85594.73557 17950.24617 25697.89642 12025.60036 17802.84 69432.59161 12749.56062 14393.493 10080.005 3741.86152 22432.24064 13348.19273 100533.8326 33928.13 42300.07178 10083.43017 23637.91385 16562.14738 26593.00367 8411.268 22103.4375 20174.7 21980.448 47928.72368 13600.28425 67428.71097 3'-Hydroxyropivacaine 39798.54276 32395.67553 34170.99706 34139.72624 32367.27144 48682.87247 57723.53473 43432.81287 57790.2556 47201.091 175872.4588 113059.6901 127385.4307 53062.345 126616.8165 61510.64756 54481.87021 59538.15679 139750.2424 50341.47321 57765.71981 71735.7806 58255.192 181973.5326 24350.4796 86757.74802 49314.75829 34329.96233 87056.91608 109471.9639 119247.5338 48257.40857 123122.0028 101903.1869 176569.6092 125715.1987 119743.2225 58927.88714 104572.9718 120595.8067 135373.7179 104663.0173 5,2'-O-dimethyluridine 23392.782 18879.33947 20974.44547 22424.08947 25752.03954 19415.66521 4649.935 4663.307786 31605.301 18870.35789 23437.51588 8752.73389 33260.21263 66354.68241 15089.333 39264.67244 6908.39256 18308.39912 26832.7166 7071.316742 55036.8 54876.0917 16032.51665 22741.7244 7598.116035 11954.09091 13111.92235 14999.00835 10083.86305 7460.453186 5709.766415 6316.86275 6259.560556 8358.219253 11565.86025 6467.942957 7757.916111 7330.592571 10962.841 9197.569415 12991.8265 7367.443412 3-methylcytidine 4328.9876 3361.914917 4288.161381 5342.896429 4321.040185 4015.176 2216.606478 2928.516261 2804.331376 2252.162908 3179.84526 4025.333682 3695.22275 3836.6225 3170.219039 2518.766667 1756.987273 1984.27669 2733.154307 3340.097972 2857.975614 2822.861023 4757.075087 1861.65 4904.39565 5589.554667 4537.680304 4728.366 3526.865 4761.3202 6163.71525 5190.519031 5111.365321 5236.418579 5325.414095 4225.593111 4868.250611 5224.672 5234.6525 5653.69785 5436.81828 4991.090529 Dantrolene 107502.543 110313.624 110309.8114 110073.1762 109879.9893 108788.471 57070.51432 81895.6165 136484.6375 78904.80791 52940.29057 34666.71829 26734.462 58893.19118 69611.03264 151319.4107 109801.8261 79016.38684 48798.8655 41478.94828 27989.25926 30137.65454 51915.61052 39084.88238 63755.67259 181856.072 232582.3512 141329.745 107491.7852 206931.7093 95554.07948 179071.9323 44615.683 97946.9447 75890.47304 109401.2768 213552.0078 63606.32377 77665.6594 55471.28409 142150.8235 66215.86632 D-Arabinono-1,4-lactone 3477.429231 3913.7571 3621.097 3755.60364 4060.200308 3497.399231 4622.612974 4345.420231 7477.274848 4392.05304 4901.9754 2587.897222 3019.0335 2921.8622 3459.88908 5461.567944 4087.757833 5063.410688 5229.897933 4243.710714 4373.553254 3917.868 2896.866235 3011.740875 3457.856 3211.8125 4304.799778 3228.5682 3949.391643 3577.65 1481.780588 2227.659 2018.9446 2811.797694 2949.48392 2908.891556 2472.0059 3406.912556 3669.746684 2173.007023 3082.670357 3073.925515 Mevalonic acid 19476.73067 20947.57285 19554.98239 19993.90114 19632.26986 17620.58714 22990.99643 18632.94495 23971.11963 16176.95538 16051.18583 17331.62462 12384.94568 13618.17431 18463.88133 12312.03354 16625.87846 38871.78339 16261.87638 22030.976 14570.05333 20850.83071 15800.83892 16957.86429 16589.4321 20512.06 18041.86286 14384.22623 16705.85234 18099.432 20647.00286 20636.99517 19292.23093 17860.5 23279.408 20119.46679 21858.29538 17113.21662 20006.877 18631.85077 20332.55285 12746.2335 L-Cystine 3649.84 3970.738 6557.833323 3884.18547 4683.786912 6486.815903 4310.590472 3003.44975 4226.151867 3885.133121 4012.234515 2878.324077 3989.934143 3439.480875 4445.199496 4031.311429 4432.699728 5965.647077 3997.313802 4963.826538 3137.786667 3909.059866 3570.789187 4695.863758 4267.157206 11477.35851 3755.229492 4088.976469 4300.339221 4615.522025 5620.115385 10314.93429 4273.40291 3447.373333 4640.547412 4371.142224 4482.172982 6345.816 4410.980934 9489.08239 4249.143616 3224.955933 N-Acetylglucosamine 1-phosphate 21864.47684 26335.02028 23222.08 26060.97 25466.707 26319.53928 14849.69034 23082.59061 11559.84311 11587.13235 12096.49436 14587.37457 11375.46096 12941.91189 10215.44 26360.92163 21033.37983 17516.8885 17427.84334 26221.767 12913.95489 13803.18521 18150.65583 21925.88779 19672.45483 29686.72894 15108.78876 18070.22583 26637.3852 23143.3615 26120.52575 17419.69167 21867.51942 29965.25489 34130.04867 29514.72233 23050.65156 36215.05611 23359.83922 20918.17453 23674.29172 28248.22062 Pentadecanoic Acid 20687.0625 22465.89429 23974.9455 29921.50823 20621.0865 26154.23929 56212.9554 24968.979 45824.34591 53994.0505 21317.97273 33215.97222 53157.347 74030.0754 65373.80047 48448.80687 32769.60044 51518.67969 30787.59017 73240.88242 48369.62204 45746.67533 50091.86231 20238.11978 42449.55765 47091.32123 47461.401 33399.70725 24575.76 29637.89188 37521.56912 35459.39 31841.0575 16290.66877 33865.70018 19806.3 48105.28562 44806.08254 28431.6725 44900.4 29190.48311 36725.10892 Hieracin 5454.728143 5729.175294 5836.849 6590.6155 5336.6175 8434.803365 4799.41222 5366.669815 4675.09 3737.1507 3923.948378 3537.643077 3583.202857 2354.205429 5304.691588 3335.263444 3798.325 3976.0924 5059.708636 3583.651059 5457.908564 4859.262857 4656.904875 5493.587592 5261.235 3503.558769 4512.609706 4931.997375 4442.090909 5354.883909 5427.962189 4559.576444 5361.493333 5301.871105 4806.222353 3833.112 3588.304105 4404.650294 4930.688182 5435.547978 5892.881867 5514.297353 3'-O-methyladenosine 1334164.564 1356955.803 1420045.642 1424043.96 1461863.914 1260626.293 788966.9788 163813.3377 1152211.139 2010091.471 402193.5034 398156.5656 1316478.21 3785876.435 1093565.585 3392243.438 964461.2281 2905487.968 1131806.795 2680174.338 3781627.939 2599607.66 1039909.569 851529.1122 728796.9051 398993.7191 697556.2032 917609.0274 378352.0197 398147.7127 891842.3707 504815.5994 839748.1596 850531.3357 858385.2579 681830.4201 790291.68 623895.815 1094514.851 450927.3095 766780.2884 473635.2738 3'-O-Methylinosine 14839.77538 14257.6975 14332.38735 14439.5028 13553.78933 14902.84 14883.7684 18610.13721 14099.36175 17535.08967 15001.91975 12117.15333 11170.68894 18030.66063 14515.08444 16435.87072 15509.38407 26953.21895 20476.37306 14737.5396 16449.1274 14338.9965 12831.26811 16215.62482 11118.66319 12369.786 10607.89893 11772.96424 10625.99822 13189.22524 13562.1205 13508.65181 12243.21765 11205.69256 13419.56 12493.93343 16876.91116 13215.206 12844.75988 15958.14426 13896.71126 13134.03265 Uridine 137878.0589 137336.3896 143146.9454 149410.8417 149064.725 131097.168 85522.41174 22760.50957 122837.5867 201607.2089 52298.84875 47639.01954 136938.6385 383968.0969 115413.1914 330385.8282 98211.19 297161.4653 123063.0034 275196.6321 361613.0466 256077.6831 116195.4167 90995.16676 83672.71873 50507.35532 77887.51963 102976.6056 49370.86722 48420.78231 99044.2594 58014.66267 90724.95364 88161.09313 96333.26175 74635.43469 91544.156 76628.54553 119131.2917 59745.8331 89335.14563 58204.08754 Xylitol 2344.490647 3084.603455 2739.757091 2554.650625 2854.909231 2547.5928 2054.890457 1860.385158 1778.661857 1966.30489 1994.548938 1886.422222 2093.362071 2690.053833 1335.886588 2302.593 2498.934176 2791.486667 2307.073267 1999.9242 1942.625333 2499.52 2644.541487 2093.889167 3231.372222 4456.258495 3943.457222 2817.478125 5757.515392 3475.622767 1657.9725 2532.033118 3041.417133 2584.733278 2100.7252 2058.576923 1991.449692 1500.058667 2472.447563 2462.656 2402.43 2184.756889 Arachidonic Acid (peroxide free) 4025.6019 4739.5758 4361.5 5313.041235 4951.332105 4505.19576 6271.404677 8944.896562 7591.876923 5329.058048 22012.40731 3466.122899 3528.911967 2712.368312 4445.845642 11900.54 4376.632009 15031.86985 9183.330482 8074.132979 3589.51699 1307.631571 3504.765344 3845.057925 3384.755573 2556.882431 5605.298727 2637.270833 6325.911407 6896.377524 1436.642887 1755.385345 3995.616226 5528.248969 4741.037856 2962.4 3100.591414 5231.500173 6031.872 2402.463989 2292.89299 1347.645706 Cytidine 2',3'-cyclic phosphate 1402.66 1595.055786 1895.161864 1342.0925 1464.046941 1208.396 2175.63 2580.745474 1734.968421 2098.044 2978.026235 2515.629235 3480.7355 2527.05375 2843.022222 874.0319167 883.1630769 926.1398571 884.4792857 1052.116333 1155.808333 1120.142 1390.621765 1790.035639 2457.750167 1891.246852 1884.246 2237.175073 2893.221391 1687.197826 1835.446941 2332.180158 2016.666053 1151.7755 1597.05825 1815.489591 1269.722222 1622.204211 718.78 1148.6145 1605.770091 1058.001 Phenethyl Caffeiate 4276.962235 5311.825037 4713.929524 5349.526905 5939.368846 5777.828647 6848.190424 4813.17375 6532.045875 13514.18109 3982.558286 5117.646 5304.712519 6205.098731 8023.082 9119.771438 6899.519719 6689.16505 5018.8005 4544.428 5287.693444 3453.648 4336.2785 4234.402714 5374.347789 4912.542182 7733.528727 5248.998857 5101.699385 4521.52064 3376.256857 4227.344697 3351.736111 3595.577217 4494.1635 3939.392471 4344.30744 4000.583129 3991.715864 3673.607308 4162.091037 3446.05404 Orotate 10687.6515 10239.23818 9766.419944 10431.38756 10269.05917 10209.76017 9562.972222 9329.427273 9582.14875 8286.520889 8497.4152 6708.7125 5868.805385 9713.102733 10902.9725 12310.24941 9042.044667 27681.29778 13965.36083 8339.179588 13165.92533 7659.898833 5980.695 12152.4525 9720.806167 11710.619 7525.998077 8429.266667 11203.71086 10830.11 11406.475 10195.21962 8719.724 8510.981267 10420.98023 8476.552857 11065.27017 12287.48329 10890.54188 11775.99 11876.293 9445.761769 Prunasin 1643.4 2757.503178 1612.36075 1457.845455 2815.273721 1715.701667 1893.767665 2197.6 1065.2778 2170.436109 2277.713542 2021.04 1797.134727 2044.727444 3814.182667 1876.515947 370.72 1991.553693 2081.14475 2200.8 1404.25 2401.904182 3497.659212 1558.556611 2301.745784 2375.787746 2014.008438 2341.745544 2606.224315 2270.97 1433.9235 1741.428624 2662.595093 1141.055182 1517.866 1367.651 1781.242133 2453.033433 2034.548689 1982.822266 2212.694196 2358.034058 Arachidic acid 17836.18927 23658.0974 24071.49563 23971.405 17868.1687 27473.00592 61845.84471 70533.59627 62074.88438 60686.5675 64876.464 34555.95692 67665.456 78693.48 55450.54641 69317.63927 103662.5338 86419.42154 69778.21 66042 99340.73723 96169.03338 59406.14238 78457.21592 50840.274 51756.87598 52891.14323 44152.46752 64262.12642 54414.01285 45942.43981 50741.51231 45200.52075 83331.48086 67975.36074 42065.01767 37530.74417 48324.38916 40743.37 49641.28867 54330.48353 65581.1619 Palmitic acid 50175.80444 60928.65157 69605.32024 99619.851 88470.195 86243.555 275610.255 202041.0689 283725.9494 292188.9809 313145.2924 215698.3713 336781.115 316481.19 284084.1477 334969.0205 427013.781 280073.147 236649.5438 243577.125 311197.2417 254726.0557 277025.11 269372.5098 228167.4285 145028.1618 173307.4384 179207.5364 250555.8277 207503.0606 153259.3015 203798.3945 226583.8393 187218.3665 245358.0281 146913.2741 183749.6562 125177.4746 181327.0166 177892.7841 219107.2235 210131.1985 Temazepam 23276.07563 19338.91313 15461.01988 17075.175 15376.63059 15026.81994 9688.091278 9439.338095 9730.478917 3524.735625 15223.39359 10055.56964 15771.279 14752.1923 6847.19 15039.423 10176.87417 42503.73514 27413.99363 13487.55444 14065.78 14241.14875 10797.36406 25979.78933 9962.576667 44762.4051 20904.15775 23352.9408 27989.17024 39893.63377 12445.45315 9868.932 19335.47843 28716.22877 21068.70118 24829.77909 20633.99963 19188.64088 30019.21871 62021.62773 25262.39644 53335.58149 CITIOLONE 14227.89268 11712.65308 14624.68885 15640.52128 14873.19088 14980.62023 10016.79675 12891.09727 9549.381103 7750.024 7581.364706 17199.072 10944.22978 17153.72014 16207.15838 15134.43567 8044.800923 13230.83118 10337.80348 8042.2975 7854.803333 6856.53 10244.94545 6597.202385 17088.76267 19650.42588 12825.76647 16221.92688 19298.17573 15680.588 10434.6366 12888.38513 13209 7263.36 20326.40565 11642.82154 11151.8 9709.265455 10596.65058 6834.953 7884.936882 7677.04 Lecanoric acid 2166.405652 1555.990111 1894.772765 1819.192846 1905.358 2546.74212 1731.920087 2101.56387 1260.744 1756.334298 1688.384444 2093.01004 1878.236667 1578.053167 1839.80189 2198.48096 1705.374818 2164.855056 1378.624882 3527.211333 1716.62363 1405.597188 1903.864 1884.949846 2440.00836 2319.568105 1759.237474 1771.748688 2530.072632 2579.485 1650.048105 1628.898444 2236.612235 1481.493333 1793.359333 2170.076538 1961.752391 3019.816846 1560.744421 2050.795248 1640.940148 1646.835778 N-Acetyl-D-Glucosamine 6-Phosphate 56143.83529 52944.705 62045.76017 59420.08924 63482.33406 61504.67812 96424.60267 57004.3344 53290.1036 47897.93615 34420.95873 77608.28563 40685.39367 80115.3925 64613.50133 54763.45744 36379.15828 33289.09043 46157.32183 48443.486 56467.49088 78756.3875 99125.01381 56328.71012 33982.29857 32083.37647 41656.37538 31686.50681 44857.59281 40146.80769 61264.28456 39648.57486 58207.78494 66132.18294 55480.66909 53596.36965 52739.09311 37111.00083 43061.5142 41092.32057 65111.40959 55060.20993 3'-O-methylguanosine 5615.267368 5237.8902 7077.35829 5058.871167 4778.191526 5392.602353 6571.209198 3599.377105 3967.63405 3799.696421 3883.468152 3357.386941 2575.408944 3313.647 2757.6 5730.855429 5090.552867 6929.641143 6413.421932 3873.742043 4290.48 10235.68217 4538.875895 3954.292263 5236.277389 4371.038778 4290.013684 3045.6155 5627.937032 4519.535632 3736.936211 4143.728368 4103.28 4031.639842 4661.903647 5476.926492 3969.77296 5054.236341 3910.704 3872.4134 4727.915111 4974.161389 Oxoadipic acid 3122.25 2998.48 3864.780872 3039.085714 3494.800143 3937.2715 5078.42175 3344.16575 3156.1 2567.27 3618.560368 3797.961538 2417.159286 3935.1375 3666.814875 3909.1008 2528.500659 3229.351413 2964.900944 1884.69 3300.2125 3857.725 4587.96 3523.497375 1886.997 3053.395752 2663.224545 2471.119125 2605.652625 2080.266667 3342.830769 2122.342857 4037.330889 3633.4 3100.746 4219.989097 2508.335556 2740.567059 2449.534286 3035.902222 3573.274545 2783.512 O-Phosphotyrosine 27610.20648 24504.9422 26110.48944 26682.18432 24784.62217 25625.3124 22627.28468 72818.93258 12027.5976 13883.84549 15926.8054 20804.77013 18157.57812 11840.85808 13666.15189 13801.10116 14415.15473 14816.45555 13162.15765 53326.51703 14105.62216 20355.85679 22898.18064 15509.6756 46932.45964 66231.30019 26318.89557 30252.58054 48058.89987 29491.1435 41005.17675 37169.67691 27887.38778 39289.13124 31118.3045 29373.69178 25793.97935 44262.614 20726.3294 20352.18012 19786.52249 27606.67287 N-Acetylaspartylglutamate (NAAG) 7385.447045 7764.28128 7297.67475 7125.116786 7459.957895 8458.030083 8808.910815 4417.715474 7131.423346 7613.31696 6664.770591 6048.94976 6511.917286 6496.862308 6354.04716 10152.3438 11684.19831 6032.953333 5520.10655 6971.485882 5840.127429 7831.229938 7020.813 6807.563833 7989.1464 8237.87496 7088.7762 6588.0301 6859.803077 7473.097333 6459.649125 5805.246364 6561.957455 6281.8965 7284.909783 8235.5255 6580.700357 7218.330533 7847.505227 5988.383143 7509.600625 7202.418364 Deoxythymidine 5'-phosphate (dTMP) 6257.4267 5393.759125 6539.163955 6251.594609 6042.06675 8345.673451 5186.932 17024.60186 3307.754514 2727.108692 4008.553941 5039.701333 4162.441647 3694.620429 2988.621526 3297.4172 3375.842737 3912.8496 3223.446941 12171.15 3425.466 4823.176833 5899.957286 3545.649783 10763.5878 14129.89005 5053.79475 6758.969857 10045.775 6782.487238 9781.248421 7741.1456 7315.546 9587.297419 7739.029053 6812.5545 7768.650831 10701.17 4859.530632 4918.661 5048.723833 5820.7275 D-Mannitol 1-phosphate 11516.74124 11582.94611 11272.29544 10268.91038 6567.25 8446.590474 10416.94155 13899.79646 9708.46543 11353.91632 11267.80157 10593.94867 999.696 8987.193362 13305.72347 13161.06 11804.45326 4308.37 5835.78 9611.963867 14592.02896 8285.878478 11146.78557 9234.981667 6997.380581 23629.865 6780.018929 8434.719093 5190.871 12275.77138 5975.224743 8324.579072 10573.20055 10785.31946 8570.279867 7908.128795 8993.313875 4711.97 20155.58153 45533.6208 10465.03412 10376.47941 Oxazepam 37887.3551 35638.52483 41798.8778 39135.84889 42132.34667 39291.71972 31411.73059 34853.32782 30160.30185 31667.83785 34554.20414 38092.41441 29733.96458 32693.77526 34302.618 29982.78706 35836.96516 44421.68647 44311.64228 21598.9745 34131.92029 26941.733 37164.35368 40892.00589 34965.82935 44692.886 42116.69684 39722.98 40478.823 43300.92582 35414.90612 31237.12979 34674.22415 28286.35661 37071.66533 29742.32345 38121.35211 30386.11667 34132.6925 33097.7865 38843.061 34484.16353 Uridine 5'-monophosphate (UMP) 3438.82 4180.428 3997.231286 3525.795 3496.114286 3680.08 2711.68 2654.7208 2230.88 2482.623333 4073.909091 1902.736328 2169.902222 2199.786429 2090.625353 3297.34 3093.025 3905.955556 2957.082 3002.045455 6550.758778 2358.7 3098.622222 2754.07196 3116.45 7370.798357 7375.5 3350.08 7928.903471 5300.533333 2372.832 1984.471429 2544.05775 4350.439862 3922.7625 6642.486053 5235.336364 5967.20275 6596.76875 2801.909091 3258.128 3258.84 Cytidine 5'-monophosphate (CMP) 173740.9065 188485.3516 201451.8104 205188.8497 221809.2093 227324.024 184064.9193 140416.4245 156856.268 142586.5112 123913.2142 159860.8315 142190.163 148517.3855 132718.7483 270975.0736 237159.2087 238121.7113 185259.9595 181318.5384 177047.9915 148248.9863 239845.4366 165867.6195 253808.3979 151916.799 168821.7894 179940.1355 203711.8231 206316.3762 154625.4884 196841.9666 253816.398 164259.0495 192065.2334 182323.0798 190214.6507 202019.898 168608.784 238829.9918 184132.3023 212327.3862 Hexadecanedioic acid 30970.12655 43001.37975 43936.81884 37235.02675 36698.22692 28584.72 36955.87694 75649.64272 41782.07194 29954.51308 94761.31395 37735.9197 62492.21036 61976.04469 47452.90749 76927.31089 94692.90494 274259.761 38334.29833 40252.14345 44700.51784 76122.80283 25373.3618 37115.42211 84977.45075 35621.33383 47083.928 28189.951 75977.26328 35835.5088 47320.22318 41848.32313 43138.05825 48722.7024 48715.29278 38718.68564 50054.10527 87987.99937 42259.896 38204.21297 46435.10748 39674.71359 N-Acetylneuraminic acid 9310.378474 9790.279375 9784.196118 9999.66 11996.18035 10767.60537 10207.4621 8509.658111 11977.52905 7091.011118 5909.803043 9185.6478 9989.41395 10598.86137 5677.616333 12298.164 10309.25795 13377.33188 8121.024333 10615.67223 7389.893 7950.536158 9880.343529 7299.170105 10750.3798 15364.58172 11471.72378 8437.9021 15525.33758 5810.111556 7991.131885 8734.704158 8074.26135 9167.206391 8403.482737 12488.905 14381.71168 6974.553895 13678.17586 11393.3632 9961.427667 9285.48075 (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-Docosahexaenoic acid 272774.9007 285553.2244 282628.5117 290058.368 271624.3874 265105.3556 312906.4785 285725.3029 372597.6379 250206.4621 423745.6876 314827.7244 498689.7957 485754.1512 416348.1018 317982.4676 380842.4376 422905.8751 444759.8371 271538.8201 478699.4002 664899.4481 405069.4894 327409.2658 180616.3307 300108.639 340679.4418 264857.1529 309332.9088 317287.4751 225988.0261 241420.1452 622684.9156 267266.2083 439292.451 232833.4437 269315.796 348407.6116 235371.3963 264329.3838 480280.2007 201558.5251 Enalaprilat 10179.224 10472.20353 11837.553 12088.825 11297.44 10391.49265 20683.67533 19113.12394 18396.9765 19732.48778 5569.780167 18629.82722 3855.559751 16949.15444 8223.36 33649.647 19488.02417 19898.91583 21431.65989 6551.367333 6119.589474 8655.916667 2389.435714 3566.611009 4449.445 8388.279529 9166.20575 9124.277667 3603.0604 6666.672222 4767.692833 3003.665684 3035.661333 4664.7 6575.9655 3428.144833 3859.015929 4613.363543 3774.891648 8187.011579 7871.544 7448.623263 D-Ribose 1,5-bisphosphate 16259.17341 23515.37552 19806.794 22832.02778 23304.7665 21119.13328 20936.67508 23269.898 18161.69235 24178.768 17445.71278 17667.67218 15687.62667 20715.209 18959.50647 24130.40533 27151.70216 21991.47797 30027.18204 21497.7667 18902.75376 23916.96874 20388.82535 23176.718 17572.1146 14433.85661 18156.48065 18097.06748 18704.51538 16120.67878 17632.04754 17257.29889 20306.5896 20638.89455 18754.18278 19014.10317 18756.3697 19661.3544 19706.1197 20134.224 24090.92447 19159.5671 gamma-L-Glutamyl-L-glutamic acid 12904.97778 12959.18107 13104.35308 13141.3022 14784.597 13671.28613 8579.00484 11346.18182 11177.54 6448.647778 9630.625714 10069.0905 7915.6 14263.9 9016.731429 12108.83904 14483.63967 13386.3695 13475.215 11490.12713 12446.742 9961.723636 13237.79285 9976.684986 10600.42933 12912.48955 13764.24178 11088.62372 14608.02948 14500.00482 9462.383289 12381.155 17168.58988 11822.93989 9855.495182 11428.12075 7937.384 10076.33 18579.5775 14589.3825 12067.79692 12025.77459 5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide (AICAR) 157092.9033 201154.6059 214906.5353 243697.572 267563.4669 237654.6253 299971.283 89287.16712 264714.811 263837.7572 132013.859 156830.9267 198598.1647 552652.8642 311091.7987 369136.0498 273545.1658 343323.1851 217653.82 305998.5079 467048.5744 305979.207 319433.4 202595.2775 145906.9838 110519.7514 117759.0923 217873.1614 136142.8394 155889.3451 123920.1973 149346.936 167870.995 79133.62583 202496.0273 96655.0424 150301.1286 126922.3937 100181.5376 78425.89063 156668.3465 111162.0256 dTMP 4943.75119 3981.221154 4180.288529 5227.462769 4199.215 5187.587753 3540.710833 3891.075 4345.716553 4459.616154 4325.755105 4147.794647 2809.296923 3611.79 3728.88525 2814.614667 4120.836667 3368.910286 4036.909938 3088.128462 2885.825867 3558.047143 3306.203533 3605.551 4806.437456 5562.761308 6446.459151 2943.067909 4054.694812 3808.969333 3709.079733 4577.175323 3611.388 3668.252308 5447.25018 3365.480462 4206.770208 3797.473 2857.98 3497.1125 3271.720667 3075.6345 Alpha-D-Glucose 1,6-bisphosphate 1119.566 1613.118578 968.169 1735.95024 1039.667357 984.4 735.1268 725.866375 698.3378889 836.0841667 1110.427063 891.33 1005.934829 759.9140769 580.9077 1073.033 1460.893061 1298.505385 713.6328333 859.95 675.612 709.92 1621.793434 959.9084 951.51 1810.0905 1811.591429 1047.2 1914.75 1589.313 1342.346194 649.3679444 836.249 1314.194824 1293.047222 1500.018182 1913.190455 1776.948375 1856.723 742.71375 1073.4735 868.5933333 Aristolochic Acid 5684.073846 7219.618389 7312.914 6776.040789 7409.505958 6165.478944 11023.11667 11763.43661 17938.68227 7217.775 16727.28857 7088.733 5014.993968 10630.6351 11197.61405 17157.95055 10389.47326 38992.79756 16979.29417 13181.66943 10080.08314 6069.292826 11076.34712 4365.54 7920.062792 8350.131108 12170.52257 7128.936069 7643.181129 12206.56729 8255.183943 9097.424938 10104.09751 8088.982448 12586.46428 10397.11397 1948.36 12234.3505 11110.21296 7828.534607 8349.609956 3846.8234 alpha,alpha-Trehalose 25703.92103 25219.11838 24377.32539 24000.56139 24780.63396 23372.23748 15599.55396 16031.2132 8113.920444 7566.074333 10125.8931 21245.52624 32544.27057 10455.21659 17707.8938 18454.78609 10360.70241 13686.40993 12283.96761 12363.28426 17479.45262 15152.17143 45031.2975 32424.03436 8353.67057 10437.69139 10022.20433 13688.47407 21049.65 12602.0709 26049.78567 13138.82886 72166.93718 90557.82 11898.24676 23853.84961 21657.4785 13198.25131 18848.99765 18943.12363 28591.83095 27778.90848 Guanosine 2386.927155 2597.270364 2172.040909 3246.021625 2179.545273 3469.893326 1816.608236 1503.5303 1831.370683 1174.3102 1711.881762 2647.687592 2083.840904 2787.529412 1688.064545 1957.077818 2344.375882 2059.335667 2793.8286 1136.499 2721.343565 2269.386 2004.9197 2095.36 3413.687 3884.796667 3684.599652 1948.656667 3512.466667 2982.661194 2076.688909 1853.509091 2866.800205 1540 2533.989857 2733.6923 2618.4825 1883.186588 2795.27 3640.2955 2230.76 2659.907833 Pyrethrosin 27634.85418 30395.72261 29271.87928 36958.44425 33317.90778 19899.89967 25562.5 34867.9819 19460.76504 26065.56426 22241.12361 17633.707 20795.15617 15270.81906 17411.23287 29135.63333 22608.48161 30366.94125 23429.82289 16624.11833 18602.78824 15844.28475 30290.85225 13292.42253 24184.89971 33588.79133 28369.608 27384.04375 50059.7844 15732.25413 44682.91906 18542.66578 32099.38533 29489.72288 12247.79463 31721.08 22962.30632 56395.1835 44369.77291 29932.9575 41212.73435 15755.93684 2'-Deoxyguanosine 5'-monophosphate (dGMP) 17697.89735 19498.28222 21090.98824 21270.05 21130.05919 22785.20852 25689.5122 15934.542 21310.355 21317.10994 11696.56 19766.66341 22946.34581 23725.63341 23173.53924 28990.63294 18228.19606 17435.55475 14123.564 14198.14619 14112.9798 15632.0351 23999.0625 17487.02653 30649.91629 16278.769 15907.42705 22531.87125 16567.25906 13553.40271 21607.10824 20635.5903 27166.32 13688.05875 19571.16494 19996.7817 16407.53513 19461.6296 12909.44835 13119.47233 15534.99938 20844.40894 5,6,7,8-tetrahydro-2-Naphthoic Acid 7311.849929 7092.373385 7220.361 7816.451187 6998.837063 7835.453067 13988.76933 13175.59641 19876.83169 13643.33938 18503.73126 5470.922 7444.58 6510.24172 3999.297455 5070.08 6356.329412 8277.832143 7335.545074 19428.8556 8130.589594 22520.87323 6554.282625 5763.4032 11376.33094 9819.151727 9088.065 9674.092235 11910.41343 8339.161824 6024.315071 9801.369828 9472.4 7510.782857 5980.07925 7449.2704 7840.46004 6393.655 8575.561111 8482.156667 7770.260909 7624.332583 Phenacemide 17404.80225 15415.55788 19408.943 17788.40053 24159.50496 17456.77847 33103.71512 22855.60842 26384.3895 22399.2855 63453.52383 33209.1672 10851.03887 34786.27061 13391.09874 38437.79722 37974.19765 36131.11 31399.444 20698.48079 19571.19389 38658.46256 34033.3535 33920.75316 5305.371368 6693.386088 6071.32292 5959.160631 6484.495269 7302.40707 3716.118622 5919.244907 2244.1302 3515.144387 4237.317252 5257.866063 5158.501266 4647.102159 4717.459932 5067.007673 5619.640834 4153.060567 5-Oxo-ETE 57304.3388 59825.10393 58762.16 57400.08353 58646.68833 53630.48775 59017.49 45451.272 52103.90515 39162.16993 58103.43533 61816.05245 37898.59369 40335.17209 53348.63545 50270.70112 55671.06818 58998.4916 59390.00667 54474.29018 57162.65571 45827.50667 55652.56592 64285.35385 55658.43485 60359.18975 57113.28458 51707.14387 52474.85894 48137.5674 66529.29771 57709.99786 61308.8 65497.87372 67250.7755 55206.69686 59083.26929 62282.6982 51379.67064 58791.017 62170.1055 55803.58314 S-Methyl-5'-thioadenosine 30914.93106 46285.99925 49787.17142 65835.91861 45865.1162 58489.08314 52317.0852 56871.81857 49704.09319 36973.66008 32593.04265 41746.70025 33218.30008 62549.2512 69022.67649 45680.26238 72079.64048 85696.79359 55197.18728 63507.86242 99194.26273 50266.27881 34847.1972 37949.54777 50630.11053 30899.28383 35450.87425 59981.71052 43496.4437 47792.72065 34325.40657 39797.67846 66712.03756 30182.01335 45207.15413 51963.67575 49831.59533 46460.70656 47960.12862 49931.30321 51078.30156 53185.98343 5(S)-HETE 21188.05091 37455.95412 31724.12013 27084.94556 26741.5627 24595.05621 81491.08109 15644.77273 24731.29275 25915.2844 27720.72038 94700.68555 16908.25221 15344.30691 96665.16273 32267.56695 27135.29982 45599.00261 24365.50846 34830.03726 29781.69114 19629.38574 21295.90089 26892.53963 28530.48825 28546.13005 26674.4088 25350.26991 26909.1 31015.81445 38073.47825 18214.38214 18252.158 21564.02182 36199.32 22994.8467 29424.4651 45363.09649 30744.34525 83638.54949 31197.21 36332.15069 Ricinoleic acid 3849.54528 4185.7675 3974.18728 4186.308 4266.828 3393.803091 712.3724625 1066.34 1160.454364 939.6461334 1770.31427 1842.772308 1922.294 3258.94534 1618.240939 2689.223333 1349.228571 5278.573667 3280.666059 1558.57 3299.559905 3899.332636 2709.6505 2588.333063 6550.339 7488.188647 4458.552069 3715.577 5304.878095 5475.708571 3236.922045 3298.6458 5158.0516 3694.602913 3523.146896 3438.554577 3793.679459 1860.424263 4297.222 6017.337577 4623.10625 4215.364571 D-Fructose 49183.80217 51631.80727 49585.58629 50299.70123 47948.16391 43509.12783 33423.35474 23921.75717 35979.10546 21681.9482 26828.50737 16671.23937 18100.901 19481.75421 17236.30767 33873.284 36556.64943 32336.26025 29634.06168 36285.6585 17742.88543 21168.0117 30168.5958 24143.9611 51992.96504 53403.39712 74460.93439 57908.13314 78355.602 77552.607 55917.2859 28523.218 35532.85482 77076.7179 49823.44591 104181.9555 66691.92319 56385.30965 106559.7456 86906.40211 49948.4232 40348.7784 Maltitol 28016.14818 23172.66 25898.06812 25243.34313 25242.26088 23327.40267 19767.135 23552.51112 16029.62725 17087.598 19338.30925 31683.43267 22033.04135 27411.01581 20426.5386 20440.20506 24580.70106 13194.9428 29066.29038 14767.07143 17753.97375 30724.525 35129.51812 26426.65388 17992.992 18463.998 12783.17625 16409.82056 22598.25 17386.73563 10074.99519 14570.25981 16427.02 23129.09723 17699.3375 15238.188 14826.2478 11540.606 10886.1726 9698.941867 23120.60438 14523.40175 Hesperetin 8138.14156 7232.096667 6769.892833 8160.618353 9240 9394.828136 7143.029182 4566.948571 6778.12 8599.3216 3909.4065 6875.141 7898.77804 14502.544 8853.416923 16546.56178 10917.456 22081.55989 11725.16786 6814.4838 10500.8225 9125.94485 9149.101111 9019.0625 6764.404111 5418.207 5582.052 7031.336 5926.44 7955.694851 5022.333 4839.593111 5887.6525 4534.779833 5021.5364 3496.369412 5142.722077 4887.125436 5063.109901 3843.021824 5274.633 3980.797108 L-Iditol 7694.9174 9054.959625 7176.720312 7448.340467 7952.985562 8672.090647 12055.11333 8164.893118 8802.743438 7897.891313 8618.886 9399.282667 11500.08171 7284.000706 6549.741643 10931.96325 10060.47537 16945.64868 8261.77275 14164.8695 5073.602188 5164.829 9970.873 6541.845 5831.272125 6486.777472 6898.7682 7646.071429 8959.836333 6472.883606 4287.025111 3350.315294 6765.183609 3590 5299.9237 5124.125724 5353.44 6016.752 5395.315714 3681.731555 3628.043625 2779.194733 Ethynodiol diacetate 41281.49787 44297.04538 41374.25785 70371.09795 70521.461 42775.92531 39285.16763 49197.24883 67096.6625 44106.2607 58542.51923 47922.66814 83451.05685 49854.0672 66880.64488 47019.49668 42150.29743 63263.76669 52581.96407 51835.12462 176570.3494 52881.9325 57478.69316 49338.05773 41410.81424 36800.70529 83839.87512 38576.85947 53902.94545 49756.94373 31640.29553 33347.485 33088.69027 40074.36974 40535.61018 38694.66945 59324.11202 43392.96 51921.58754 50794.21179 46675.27807 33418.43144 Bestatin 3485.365714 2757.06 2940.424615 3023.711833 2942.046733 3231.0608 861.4135385 1647.976667 1580.761963 1583.264809 1261.446818 2372.8738 1332.717 1793.080714 1122.51 3174.861533 3665.415385 1438.021235 2298.821184 1128.987273 2171.578724 1865.9325 2287.656667 2279.698947 3581.417125 2163.337167 1350.69 1724.250313 1980.009 2399.695421 1632.057 3515.513275 2357.874167 2597.857143 3998.590235 2903.237 1882.901818 2539.825224 2196.668235 3195.4615 3369.171833 7099.411765 Nicotinamide ribotide 5788.530818 4529.939944 9160.8633 6187.022089 7363.861312 6500.498692 7033.401667 6699.792 8095.559521 5034.193056 3915.9135 5985.094947 4085.560385 4952.672 6639.291714 6667.973077 8049.45129 5355.585222 4502.692846 6520.479333 6104.8988 6371.5915 8069.688 6491.53 5388.3146 6997.123667 5677.156235 7615.825412 7868.453333 6248.0528 8673.607955 8489.988577 8155.618111 7547.892857 7046.7978 8305.839944 6133.988235 7856.3485 9252.773704 7872.539842 5316.6715 6575.433684 Pioglitazone 110362.042 114492.8031 116553.9634 117590.6596 127544.2937 96739.25922 168487.4099 167464.7751 198489.3075 161146.5289 164079.4325 151775.7785 167508.0889 132874.6714 118498.4918 126683.0158 151147.3411 123123.6228 116532.6369 185053.2271 104930.0864 133035.0094 148521.3593 110738.2531 113638.3798 96860.11819 114626.55 114816.5044 157247.3926 137042.3612 54403.35571 100674.0282 99820.80944 87198.98824 121088.7645 107870.1966 100017.6513 69889.78848 84073.53176 36109.56091 91302.69715 85752.58476 Rosiglitazone 26418.10529 31666.81221 23188.042 21969.88673 21284.43 22586.75916 25948.15083 40082.02339 48868.05856 30190.38176 31159.31714 37134.03317 34572.55909 30763.4572 25194.296 31204.68783 33804.34671 49755.55213 37099.71821 33601.32259 22959.41233 23936.238 37914.39573 20493.04412 17461.865 18843.29609 26391.43165 22227.55939 34745.81464 24904.38133 14247.04 15219.35163 16894.44167 17676.82813 23587.75032 22067.44594 23493.8619 19575.40271 18081.87386 8916.561818 17843.51 17347.1359 5'-CMP 6792.622864 7406.683789 7514.239429 7310.729412 7874.117136 8141.940222 6686.4555 3671.177 7941.16705 7152.3353 9063.373095 5360.8605 5827.091273 8244.5971 7628.265947 10803.39268 7822.27 9680.849455 10121.121 6360.623684 10803.16427 8466.0741 6445.048095 8736.776381 4598.153762 5476.234354 5879.1915 6577.371364 5099.784952 7677.195155 5339.64773 5320.972278 4212.138526 6268.43975 7437.84 5913.758909 6367.55181 5659.395409 6643.6608 5852.246885 7777.595 6570.321043 Quetiapine 7988.006278 8255.223444 12254.2472 8001.975235 8273.481882 8582.648353 29806.87445 5948.73825 18124.0648 6179.223563 6742.380333 6490.828667 6508.656938 5965.399529 7882.180167 9130.284278 11320.64378 11002.10941 6517.496471 9144.79125 21637.60682 6314.67705 6640.592941 5814.555588 7758.610667 10430.02617 13204.36 11800.76682 13516.48025 8428.275588 7315.169882 28511.91619 7420.335667 5982.242824 8164.753 8893.679667 14117.8313 7877.393789 8494.902111 7589.0815 7990.04115 7338.574579 N-Acetyl-D-lactosamine 9022.35375 9922.537471 9962.960824 9721.17275 10616.76138 9581.6875 16628.184 11376.12383 12038.26331 10499.01375 12711.709 24455.22875 20778.39919 17419.70006 11842.94618 7289.745706 7450.246994 6640.467375 28425.27062 11072.78657 30961.25839 15848.20114 16411.7233 11621.38293 7188.981722 4927.441245 6074.73 7673.805062 8323.764741 6065.880737 5512.768394 6762.231 6740.961171 4794.054242 7451.784159 5569.902063 8794.457353 5502.371571 5382.122314 5319.21587 6540.622635 4445.147686 S-Adenosyl-L-homocysteine 4548.439059 5925.88425 4660.553333 5941.479375 6123.818481 5150.758615 4265.1154 4243.3632 4512.618563 5130.507198 4000.64104 4569.152629 3746.636938 4194.426 3818.264095 6398.679 5687.081706 8700.177154 6523.232833 4702.015929 4658.864875 4113.970468 3985.686133 3900.1875 5489.06115 4818.546923 4882.351644 4832.166545 5220.199701 6076.806579 6033.3594 5314.481471 5404.616519 4702.654338 6558.759533 4480.339368 6240.384632 6223.0323 5796.1224 6147.47 4702.734375 5609.143529 Clozapine 10400.95658 8968.803105 10161.23475 8412.696158 11209.21856 6730.105263 10414.1958 9202.009169 6097.352727 10669.8585 9183.619444 11066.79317 9795.77625 7404.67 13840.96763 10454.22559 11591.84063 39492.01021 7485.688667 8123.039375 8731.716185 22715.98049 9952.463 12849.49202 10268.34789 14802.28667 16920.77385 10944.68463 11855.21077 12259.18143 10244.93842 9811.162263 32579.76927 10753.51968 9190.298813 12519.09106 16875.92333 11741.5812 13545.13 15511.524 14074.86571 13337.07347 D-Glucuronate 38287.3248 33392.04477 36353.76639 30006.162 35746.38432 29407.99587 37360.01656 41865.5747 49585.04587 34464.7481 34885.602 38241.87948 45236.2644 28249.92669 39289.85816 29486.10162 30779.24529 31225.79543 25007.80944 42186.95047 32621.54189 39739.70769 44571.16355 36243.41915 47006.15643 26422.38556 28827.20024 40155.99455 41820.63839 30193.96145 33525.90331 29773.99978 40727.99708 27497.288 34507.8104 35293.96581 35335.05882 32524.29207 20015.16025 33064.25139 37295.91281 28469.41275 Statil 9956.666909 9768.753455 10795.21434 10716.08523 13042.27383 12770.235 11195.20155 9856.453125 9380.166842 11207.57113 8582.351286 8329.666857 6899.316 7604.22435 10311.7665 12647.1657 15886.45575 10706.8715 16812.24313 9987.75225 8177.079715 9281.905286 11261.22956 16963.14827 6201.449846 5766.127121 6816.727618 6490.501604 6268.60465 5501.49428 6389.502159 5653.971394 10671.2404 7423.4989 5972.485604 5313.20359 4315.245278 7531.158506 5224.007218 5492.843348 9518.48693 6503.540048 Estradiol Cypionate 31015.75987 34579.224 30761.8695 31197.2575 33617.64785 32885.38167 138729.8762 143417.0046 68580.36471 89010.38222 175003.8227 29556.5975 26462.72341 23346.14967 34351.693 133399.2035 48668.00314 115431.7156 81469.80878 236579.2722 29727.2919 38256.40933 20947.65318 30141.552 24269.047 24265.35057 30955.35353 21448.46641 68849.75271 54344.37 35978.92143 11811.74188 25563.43313 47545.146 63687.2355 29698.98173 28023.688 49675.6 45959.68636 25126.79467 11682.87 35915.38655 1-Palmitoyl Lysophosphatidic Acid 6581.570286 7612.873308 5848.069231 5577.123375 7497.518222 4235.824125 4309.665 8689.331 6464.756 5875.878333 4019.61875 5433.75 5811.341308 7684.4295 5989.482585 6061.463333 4443.12 10833.09647 6065.5 6889.215938 8644.033125 4768.045656 5554.8735 8484.228571 3517.605702 4409.654002 3471.49575 1948 4200.167167 2793.918866 5976.671037 6220.177778 6558.081739 3885.058841 3497.31924 3364.645571 7512.177778 5863.678545 5291.77 5109.208553 6493.907833 4747.835556 5(S),14(R)-Lipoxin B4 6089.36 6845.204647 10726.98733 5734.155 5582.349719 8456.10124 5072.43103 4165.46 6984.615823 2582.238273 6575.763446 14506.5375 3886.8375 6361.243011 7496.352697 6593.334 5240.3355 5206.734419 5487.85 1935.892 6150.424674 2673.464444 14223.04667 6709.367333 12762.24 5412.317647 6371.665385 6860.327789 6138.974538 10889.32778 6254.651333 12415.90471 8078.375333 3693.121862 6141.8 10549.5927 4996.027 4156.220739 4110.115333 9939.863077 11104.78154 10006.29935 delta-Tocotrienol 12026.796 16473.63176 18948.59759 16783.96909 18562.89972 16348.7511 116219.0513 101894.86 124675.5113 111243.7433 159207.0786 149001.7328 136438.107 108002.802 180327.29 121929.0711 183264.6067 7337.527273 97067.00481 120541.1426 123715.6141 88953.592 130957.1719 148329.1035 79642.75375 98069.49728 46082.32364 66815.504 75175.16471 80227.51125 80631.00554 102273.2122 103399.8293 70951.25813 67405.919 50037.97556 54819.436 59694.4818 54804.6425 114140.5298 95203.76417 100122.7105 Cortisol 21-acetate 11359.17991 16464.62648 7403.806909 11515.1616 12669.12972 8309.296 16843.97394 29757.04368 19767.70363 12452.832 22514.39048 13929.39978 17979.45226 19063.81161 16352.36024 16882.11818 17174.4363 31609.81347 19742.7755 22212.38873 24992.53893 15531.97973 14355.16768 22774.38436 13882.71762 17684.89256 16453.37755 14357.18272 15988.50183 18481.91529 7586.267778 4201.4388 9681.568 9603.628818 16788.83203 17253.62379 21661.98318 18690.03671 22775.06723 17286.69672 9529.46 17018.53513 Fludrocortisone acetate 26567.014 26312.7535 25151.00508 24843.192 24335.95286 21859.86211 28340.9365 22432.32504 34792.53037 26859.33464 32763.93613 29995.53146 16328.7585 24189.9436 21728.33865 47578.74645 45083.667 50687.69884 45942.52274 40658.14642 32436.68824 26322.85373 30335.30659 17453.952 3589.832368 23500.84938 31264.537 22551.91179 22341.4659 34400.2533 21747.659 12040.75121 8625.2189 19087.5825 21795.766 34358.34922 42663.78356 25240.4946 33066.00237 9564.274286 33172.00385 4532.098107 Perseitol 11898.89167 11500.76278 12360.40474 15663.56133 12970.99883 13118.44306 13719.42122 8288.883412 8980.450941 15192.33822 10903.90378 11948.256 13419.63513 14572.19285 12643.5584 18256.66422 17000.13511 19857.15 19046.59661 10376.58356 10346.676 9274.453789 7998.32 9416.341 16898.77333 16081.58974 18755.81156 12450.36622 13306.21933 11758.26103 12957.17684 10873.05317 12772.62889 10585.15926 15787.57884 11617.73053 12715.78317 9911.941 18610.89278 13055.34784 14087.58645 10499.69716 Pravastatin 22083.31188 26624.27328 25477.14167 25986.257 23666.97375 22583.60395 17903.08477 16538.01639 27278.62481 16733.45057 18262.61426 20496.47333 27927.29768 39820.2875 25318.76587 35173.32867 26240.77333 38323.9464 28166.58085 19076.14302 30340.44627 22040.31648 21718.17547 29664.00668 36099.316 26891.10335 34613.62352 36436.02196 32097.852 18767.59241 18453.487 26923.8 29258.31675 15538.01352 18680.03393 33238.93571 17065.45575 20991.71484 16322.63538 14824.09864 18515.57895 21036.50591 hydrocortisone 21-acetate 2314.752647 2492.321875 2059.453846 1909.2591 2757.604706 2304.929714 2475.715444 2559.644909 2777.827 4282.58707 2243.995412 3247.113333 1720.18263 1802.221687 1833.565882 2171.858071 2121.48 4418.504444 2938.827778 2960.522821 1888.172769 1946.771994 2559.738125 2094.263413 2093.755123 2730.815471 3485.707059 3958.035104 3698.368444 3092.501722 3321.045471 2294.836749 2496.459176 2805.359118 2578.710647 3666.247778 6464.820923 2615.769 3751.651056 2406.235588 1842.533737 2501.280158 gamma-Tocopherol 5040.092 6269.821174 5188.595556 4884.786 5604.998326 4531.8525 18165.29 17508.85133 24870.77239 13173.03731 24764.5075 18117.85086 16305.66854 15814.60457 22073.35846 17182.88222 20965.54308 17035.10306 14408.83429 17815.28211 18629.688 14159.70967 14718.01846 15700.46023 10608.058 19811.36163 18385.80108 11836.51455 25241.22923 21223.517 8678.306538 11528.04633 13028.31 13527.88589 14649.474 16869.89311 22828.90357 18160.69462 16639.07875 8537.345143 11725.63231 10220.26308 Ketanserin 8075.553933 9319.584 13613.87929 13560.05559 11445.67463 10160.86044 2657.85 8161.806876 10479.19555 7894.870956 5302.674 4896.792727 8334.214 11639.736 13650.32037 22732.672 12110.11534 14795.35714 10875.00353 13486.90392 15011.25141 14355.66825 13147.88376 11510.40628 12159.7 8303.104111 14942.86139 16075.66991 9068.8 10012.79552 7864.582 8546.603037 7030.618571 10263.38468 4994.9778 7029.240938 7805.4954 7230.03025 9169.284838 8003.237652 10198.35367 4922.003846 Sildenafil 11837.70943 13129.43686 11416.62025 13033.72431 12526.03415 12000.60805 9368.107886 9542.78 8306.758688 6511.828766 5069.773286 9977.551143 4862.417064 8115.054355 8863.811731 13435.60828 10545.04571 12892.8365 12742.5375 12010.97659 12489.59146 8317.177525 9106.640616 11505.338 9681.6883 17353.30216 21924.028 8118.435353 14230.09865 12751.93795 10026.80953 9240.366667 9919.532 9984.504895 7207.997778 14470.6875 19288.67495 17238.36416 14457.76095 13301.37256 9508.208944 9423.565412 Vindoline 4893.190357 5393.148687 5486.798889 5203.283786 4567.9828 7746.450385 6958.033484 6513.903 6548.233926 5485.498118 7757.107448 10454.90981 11348.995 10029.28333 6382.17696 7792.296643 10216.2454 6875.657143 4433.29825 2532.664615 2196.8485 5680.012414 6379.117154 2995.2 3880.5812 5545.985118 4165.324643 4795.218733 8063.139438 3968.85125 7875.0056 4636.110333 5621.800929 2823.970667 6370.155 5228.885714 4065.523 4885.090455 3824.52 4011.910909 4561.188923 6442.343069 Adenylsuccinic acid 13998.82067 12467.31312 14698.64669 13145.06852 12756.208 12036.27003 17319.42473 25135.36318 18001.603 19716.291 17118.77817 18589.98154 10454.56438 20823.06353 20690.20608 28354.0176 22793.86536 43988.88821 33844.63984 22263.51939 20384.64636 17492.04424 16995.74188 19586.94276 7917.50976 8257.7075 10611.33412 6575.802667 7795.83648 9135.636469 8733.69016 10736.14695 6841.621333 6128.579933 11409.74267 8187.288333 10925.74902 9637.585222 10256.19647 12082.157 10907.41488 11530.26152 Silybin 9075.372778 16820.06117 11755.58668 13023.6952 12893.41411 10430.23895 15811.97318 16047.19109 11687.31527 15355.74421 13689.72713 16666.572 8209.577778 17828.98004 15769.52729 24330.65114 16363.71419 33796.25365 23177.6502 21117.77923 13818.92632 15654.92452 18036.458 19602.52571 3674.076 8146.361716 9583.811053 7121.174329 7560.071546 10654.46418 5128.715176 8568.055737 7382.026501 9495.178102 9969.420827 10409.09959 10130.151 7545.136842 11198.67118 11599.38787 8318.008227 9054.354524 Cytidine 5'-diphosphocholine (CDP-choline) 4072.77546 3941.029462 4558.048 3529.647 3978.678524 4268.5828 6339.225273 4292.004095 4307.510308 3952.151769 4283.828313 4973.383214 3631.624 6815.459547 4218.562353 5117.178857 5421.581623 4818.606462 5254.2124 4158.502065 3804.664629 3607.569 4898.3076 3967.339895 5224.663556 3468.032647 4136.053073 3435.616056 3982.605789 3696.121579 3100.563529 3044.813333 3378.163462 3261.6628 3114.123941 2854.16775 3452.813182 3778.68252 3234.630389 3027.555643 3467.996368 2088.279529 Flavin mononucleotide (FMN) 65828.35667 62872.38344 61864.15733 51989.25153 52387.36213 56526.50463 53418.53646 47346.5455 26644.70756 36884.29679 22644.19204 58631.56 69829.85673 54680.00594 58022.84267 29289.49658 30469.09389 22936.0176 24829.38995 36905.39031 38608.95382 56819.11554 47598.8415 61776.40014 54707.85912 18387.30816 30009.6445 32791.43773 46469.95273 39155.17632 55342.36718 67181.54486 49694.16175 19372.959 43305.58083 34064.25445 29588.097 32627.00266 19686.76417 31106.46091 47050.90499 51499.88026 Nomilin 10054.30183 9771.234 9655.739444 10990.32278 11481.57361 10264.97778 15063.57994 11013.01117 12341.80933 12637.49242 13769.07111 21122.93522 20732.21417 14190.54667 12219.32971 8039.261875 7027.1208 6586.094053 5911.083333 7060.305588 5359.382222 5185.675 10566.63244 8402.927294 11178.67189 6551.806421 10752.2225 11497.25684 17545.066 10541.506 11647.36989 12733.7335 13625.77883 8248.702222 7985.518889 6971.051842 6955.906056 6199.288444 6222.127 5305.566316 10793.81105 6211.62575 Furegrelate 30502.14345 34090.23515 38105.74565 37808.1139 46002.58285 46115.19123 41721.00084 18278.76529 30712.42065 23380.55116 17549.30667 35544.97232 28501.3764 55592.34435 38743.41015 79322.85223 73483.42981 42473.51321 27060.723 45359.71389 31398.20275 28507.18965 29435.4462 24889.82835 43937.53938 29561.23263 25842.72105 33715.78835 24916.34968 25796.36263 41911.9258 51453.54225 45555.1961 23413.5146 42449.6839 29592.39075 26473.7943 29783.1439 23160.8795 27427.75022 34998.4544 21457.1161 Repaglinide 16620.79582 11289.08668 9921.934125 8469.899862 14990.78286 11461.73778 13489.14365 12189.89506 10225.00769 15592.02069 16730.571 15697.20437 16716.95897 12755.79067 14849.38602 22395.76979 16722.99152 21883.88255 13073.55111 16829.94407 17096.1889 23210.29726 12725.95118 20640.61322 11452.35 16794.56161 29310.0588 14797.69427 20039.16919 17924.57126 9772.879409 14355.12897 15502.095 25739.03039 18119.89314 16420.4755 16572.52421 10877.937 25877.87257 18427.63233 15106.85736 11962.74662 3-Acetyl-11-keto-.beta.-boswellic acid 11344.26975 9505.380772 9942.001273 12373.592 12392.3415 9381.439056 10781.8 21250.968 8516.129398 10977.6199 19887.09525 14218.946 12992.64616 15059.408 18224.01373 17232.2925 15964.37 30868.09025 19649.988 16098.064 18832.8 15186.84305 14506.27322 16015.5226 9654.933374 9119.645897 8223.159637 8567.253333 13067.73 11631.07892 9971.20166 8261.734636 14827.35079 7167.165182 9219.300629 7720.772285 9226.0896 10418.976 10227.32 10181.808 8212.797249 8581.684113 Taurocholate 9566.767 16315.42174 17070.68954 13668.33483 13367.30738 14486.76225 16101.54922 27697.67184 14550.08815 12046.30454 10312.0554 32002.63595 7650.713719 22812.55949 15449.51585 32544.02143 14208.12288 22074.35147 17393.75611 11093.84785 8788.569053 10928.64407 11850.25929 17497.15428 16986.7244 16571.873 19563.7828 12012.72889 30742.94321 21968.84354 12750.54231 11582.20227 22725.91137 9210.063824 16189.50757 19242.01422 14234.43214 15878.41122 15919.36822 14624.43175 42363.941 17956.71852 Adynerin 6090.582429 8128.976205 5886.93 3729.657818 7815.889591 4695.327211 6277.523438 9508.83429 6473.427926 6121.304368 8640.12985 4688.357143 5689.84531 7630.465193 6497.42963 18691.67143 8099.08531 10323.813 4519.334417 2831.958889 5633.519684 3068.191071 7039.742959 10087.52036 7973.449271 7073.909471 8251.220991 4938.593846 9968.460792 17049.70961 5594.834144 3459.755 7099.451634 4502.224182 7139.13147 6922.645386 6191.994176 6484.247561 5909.137189 8251.318398 9145.467529 6912.321381 Glycocholic acid 11007.34974 14023.64042 7706.694769 8780.885941 11508.90159 11302.43103 8986.747235 19679.37522 17293.55474 9187.379625 19858.19465 13293.878 9519.405229 8939.850111 7837.230743 15820.88783 13434.56117 17244.16819 14331.17772 16785.84404 11006.37611 9966.803889 11085.858 10806.41733 11580.73904 13084.31865 14122.61559 7326.067737 14203.58969 21487.2091 5893.034261 7584.790332 6029.476227 4084.05244 6610.63 10931.32486 6610.624185 6434.215556 7546.85655 9768.584798 5512.49 7577.011341 12-Oxo-2,3-dinor-10,15-phytodienoic acid 103931.9906 116075.9979 117797.6028 116229.7261 114018.8217 121348.5 121852.9031 291077.8006 213224.3972 146130.9422 324303.9182 267240.1733 176223.9494 247434.2359 207353.6975 228080.2938 170625.9026 47029.78655 247498.251 191995.0921 311191.886 256459.1176 270856.4671 357252.8183 144489.3823 120811.3675 123518.0517 104048.0956 207328.5008 153547.5002 64603.97254 81304.06859 100258.434 47082.19094 114917.7676 97092.60633 90124.88639 90723.30882 88560.60111 71650.42129 79170.6925 91411.76183 MK 571 1724.463 1824.957 1948.527998 2056.417185 1359.059538 2981.713371 2672.129184 2756.1699 2596.772645 1725.344543 2598.294605 1370.746667 1696.765158 1496.175078 1846.470703 2176.421789 1357.643368 2180.246667 2571.5976 3185.476667 1447.705933 1737.639937 1337.82775 774.45725 2038.860563 2168.87055 1991.86365 2390.263163 2999.2051 2476.913429 1302.847429 1806.41436 2007.443 1983.822152 1591.726533 2036.68912 2086.342442 1999.796211 1424.4075 1579.194205 1695.462832 2014.657174 APIIN 28252.64553 32580.31545 30048.53741 32423.37882 30780.5245 30965.40353 39626.23275 23184.70376 44781.57726 100506.96 28321.2412 31780.284 36559.39524 40713.41955 57335.97795 46455.70129 45883.19833 33760.52531 31234.2238 24983.3256 40586.6855 27500.06557 27459.07114 27617.87539 26888.22675 27571.5456 43042.0059 27274.307 26196.34414 24557.1774 24120.06205 26744.05625 21996.66405 18879.22085 23122.58447 26945.65225 28488.8928 24618.81944 27949.124 26391.79874 26885.15555 20261.77945 Naringin 5554.9 3231.110667 3589.365083 4733.449362 3045.384278 3623.001 3172.977444 3841.184188 3057.604318 2828.265611 5400.27871 1630.315556 2272.308556 2300.148889 2946.61185 5136.903 3773.065722 5704.2705 3942.039484 3315.698941 2404.392136 3147.455944 3268.822824 4025.777368 2744.640944 2175.468952 3563.591647 2851.550281 3667.537125 2472.639882 4252.252062 2603.761 1774.514955 3700.457111 2155.486286 4388.606833 4111.778087 3375.36 3700.661667 2269.159667 3178.9795 3056.365778 Evodiamine 6419.735923 8191.407368 6674.503 6615.796 7278.623167 8658.352125 9826.565444 7616.8565 7982.682444 5407.464706 9030.558824 6671.835556 6228.157588 5548.371929 5874.820844 15892.97143 9053.853571 17075.71919 8656.337067 7935.146667 4022.057778 7001.629813 6913.978167 5390.81025 4242.86 6573.773167 5679.11 5089.581818 7494.038357 5587.815714 5723.407611 3288.965273 3896.439778 2661.40875 3248.751429 6478.869733 5445.084857 4867.995478 7503.463348 3768.836923 3613.194545 2240.07875 Leukotriene C4 19525.002 25645.48062 18648.14547 20094.96456 18526.87005 15151.99511 22734.556 14677.54085 24208.00074 16574.26 28273.39457 14075.63458 25329.92822 24988.6636 12832.76655 35436.42165 28304.32931 31075.10111 21707.78975 24494.64383 17736.33188 19711.75035 27353.46054 24056.88839 13079.84832 17062.89975 24399.69767 17297.89276 17528.96438 17040.94365 12913.251 14956.97705 18448.355 28253.39218 16483.16372 18862.00313 20887.62917 16038.02294 17923.76525 17907.27767 15696.27554 13134.8775 Nicotinamide adenine dinucleotide (NAD) 2204.475 2088.294706 2418.428278 2546.130789 1850.03 2552.599019 1385.325 3472.372579 3705.439 1649.834 1510.884375 1948.341 1677.417677 1646.668111 2801.037905 4305.465 1617.327 2391.664 1938.112909 2181.333913 1656.933833 1679.008105 2468.9525 1040.166923 3710.7855 2484.48 1517.56605 5913.7405 4105.86225 2896.731643 1875.333333 4122.95 3235.845789 3324.701152 3787.867294 1951.20555 2029.330452 3272.871327 913.92 1639.306219 1671.614118 2107.893588 S-Nitroso-L-glutathione 6268.768 6380.280115 6666.562154 8262.625091 7879.499435 7795.762 7397.33 17293.1867 1223.919 1374.211662 2618.412 6191.65356 3905.650957 3059.507294 2367.324571 3743.610375 1997.009667 3780.937926 1788.220056 8958.067846 1787.335643 4757.89787 8659.554346 2424.470952 14039.42508 8758.3035 4729.21596 10452.36948 10861.61936 11218.66004 5678.7692 5363.7192 4884.42875 9063.304538 6406.578357 8388.93384 3250.22025 11244.20114 4093.812583 3002.956125 6318.77064 7130.866556 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphate 873.7231301 937.7288246 1330.487788 1366.240792 1091.125 1324.854286 17839.6545 20830.55 17730.78983 13167.42417 28532.15473 28658.22373 22022.88 15557.99818 30034.40275 8385.447 34072.70259 18922.0375 14895.5235 34415.05833 14254.11082 16654 16853.34832 15064.39038 12891.5553 9024.833333 5993.153931 12140.87529 11104.5375 29460.80595 10397.05333 14604.12508 11681.49877 25541.31975 24721.54419 11873.56026 10914.93 7798.926692 8407.229828 10892.98845 9219.087091 10856.17336 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine 2414.7045 2350.05599 2184.633818 3015.333374 2979.527897 2417.858 6047.179213 2630.1992 5739.040022 6029.544373 5865.474114 14093.391 5848.584208 6037.927174 11903.29538 6530.375 6372.16067 2547.296 5415.743607 6608.212948 6428.444275 5217.122265 14813.62503 6190.537056 4282.228889 6009.968548 5540.416858 6019.733548 5524.332755 3825.501286 6502.750704 5520.593471 15770.76577 6049.663593 5466.106364 5792.392784 6579.391562 6686.139313 6343.573604 6159.508013 6008.706554 5664.916676 Glycyrrhizic Acid 5976.512538 4443.184389 4275.977895 4445.092579 4216.36 4519.601158 6739.727211 6450.663526 7437.5299 26345.3688 6681.091 2772.042737 5600.641263 12714.027 10771.62821 9897.832421 6964.650474 8942.562444 6765.038824 5711.528483 5074.496219 4647.789944 3496.481789 3692.025 1006.682632 825.45911 1550.880865 875.1705969 969.385893 767.7521829 790.9476725 1002.58522 698.148329 846.2407379 1355.367981 1333.438026 936.1291773 771.7384796 928.7272877 1035.230094 1271.299632 847.5916884 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID HMDB PubChem ID ChEBI quantitated m/z retention times Maleamic acid C01596 115.0255815 219.2125 Nicotinate C00253 HMDB01488 938 15940 123.0332211 206.607 Taurine C00245 HMDB00251 1123 15891 125.0158557 280.052 Thymine C00178 HMDB00262 1135 17821 126.0443939 75.764 Fluorouracil C07649 130.0202051 68.036 Dihydrouracil C00429 HMDB00076 649 15901 130.0644527 47.4985 Uracil C00106 HMDB00300 1174 17568 133.0019251 107.617 L-Cysteine C00097 HMDB00574 5862 17561 137.041922 160.177 Salicylamide 137.0497491 268.4655 Acetyl phosphate C00227 HMDB01494 186 15350 138.9767983 368.524 5-Aminoimidazole-4-carboxamide 142.0766076 316.3865 Ammelide 144.0518339 175.7485 O-Acetyl-L-serine C00979 HMDB03011 99478 17981 147.0515746 108.799 L-Methionine C00073 HMDB00696 6137 16643 149.0521611 151.3705 Xanthine C00385 HMDB00292 1188 17712 151.0248225 287.835 N1-Methyl-2-pyridone-5-carboxamide C05842 HMDB04193 69698 27410 151.0516041 212.918 Glycerol 3-phosphate C00093 HMDB00126 439162 15978 152.9931146 350.19 Sulfanilamide C07458 HMDB14404 5333 45373 153.0123211 178.7075 3-Hydroxyisovaleric acid HMDB00754 69362 37084 155.0090349 211.7565 Salicylic acid C00805 HMDB01895 338 16914 159.0090024 44.929 S-Allyl-L-cysteine 161.0528363 290.9205 D(-)-beta-hydroxy butyric acid 163.057421 373.638 Phenylpyruvate C00166 HMDB00205 997 30851 164.0504323 43.819 L-Phenylalanine C00079 HMDB00159 6140 17295 164.0722968 284.8945 Pyridoxal (Vitamin B6) C00250 HMDB01545 1050 17310 166.0491222 30.362 3-Methylphenylacetic acid HMDB02222 12121 329287 166.0844357 239.508 Uric acid C00366 HMDB00289 1175 17775 167.020841 234.9215 N-Acetyl-L-alanine HMDB00766 88064 40992 168.0045142 347.471 Dopamine C03758 HMDB00073 681 18243 169.094671 34.9095 3,4-Dihydroxybenzoate (Protocatechuic acid) C00230 HMDB01856 72 36062 170.0475332 42.447 Cytosine C00380 HMDB00630 597 16040 170.0536534 368.337 L-Arginine C00062 HMDB00517 6322 16467 173.1011312 270.441 L-dihydroorotate C00337 HMDB03349 439216 17025 174.0495074 377.4305 Allantoin C01551 HMDB00462 204 15676 174.0676424 381.433 L-Citrulline C00327 HMDB00904 9750 16349 174.0851537 395.468 N2-Acetyl-L-ornithine C00437 HMDB03357 439232 16543 174.1042396 289.1785 1,2-Diacetylhydrazine C16622 175.0693789 310.273 L-Galactono-1,4-lactone C01115 HMDB02541 151006 15895 177.1365786 92.465 L-Gulonic gamma-lactone C01040 HMDB03466 439373 17587 178.0521534 290.365 Cyclohexylsulfamate 179.0642813 426.013 O-Phospho-L-threonine C12147 HMDB11185 3246323 37525 180.0054134 84.235 1,7-Dimethylxanthine C13747 HMDB01860 4687 25858 180.0610693 212.5315 L-Tyrosine C00082 HMDB00158 6057 17895 180.0680551 375.6 D-Quinovose C02522 180.0859189 342.812 Acamprosate HMDB14797 71158 51041 181.0451633 120.2425 Nicotinamide C00153 HMDB01406 936 17154 181.0588256 179.2765 L-Glutamine C00064 HMDB00641 5961 18050 183.0146155 160.672 L-homocysteic acid C16511 HMDB02205 177491 488363 183.016238 367.686 L-Arabinono-1,4-lactone C01114 185.0653253 136.545 alpha-Guanidinoglutaric Acid 188.0651065 370.884 N1-Methyl-4-pyridone-3-carboxamide HMDB04194 644260 16893 189.0971514 308.931 L-Arabitol C00532 HMDB01851 439255 18403 189.0970146 94.315 5-Hydroxyindoleacetate C05635 HMDB00763 1826 27823 190.0524586 229.982 Quinate C00296 HMDB03072 17521 191.0536857 229.963 Sedoheptulose 191.059052 49.862 N-Acetylaspartate C01042 191.0647713 347.985 N-carbamoyl-L-aspartate C00438 HMDB00828 93072 15859 192.0605249 373.631 Hexanoylglycine HMDB00701 99463 64390 194.084278 360.0905 1,3-Dimethyluric acid HMDB01857 70346 149714 195.0538556 263.33 Glucosamine C00329 HMDB01514 439213 5417 195.0964316 210.4515 Nicotinuric acid C05380 HMDB03269 68499 7563 196.0706687 268.986 IS 198.0422935 223.482 3-Aminopropanesulphonic Acid 198.0486777 44.898 Theobromine C07480 HMDB02825 5429 28946 201.035873 171.783 Betaine aldehyde C00576 HMDB01252 249 15710 201.159286 100.803 Amrinone 0 0 0 203.0924669 239.935 Malonic acid C00383 HMDB00691 867 30794 207.0107665 380.531 trans-cinnamate C00423 HMDB00930 444539 35697 207.061157 286.3925 Scopoletin C01752 HMDB34344 5280460 17488 208.0573285 67.111 Sinapyl alcohol C02325 HMDB13070 5280507 64557 209.0777585 199.65 3-Hydroxycapric acid HMDB02203 26612 209.1118892 135.903 Butabarbital 212.1137824 82.478 1-Deoxy-D-xylulose 5-phosphate C11437 HMDB01213 443201 16493 213.0170787 283.85 Dethiobiotin C01909 HMDB03581 445027 42280 213.1230812 39.261 N-Acetyl-L-Histidine 218.0591906 70.0565 DL-Vanillylmandelic acid C05584 HMDB00291 71077 16523 219.0261393 45.638 2-Oxoadipic acid C00322 HMDB00225 71 15753 219.0547891 87.2555 O-Succinyl-L-homoserine C01118 219.072613 402.483 Vanylglycol HMDB01490 10805 846276 221.0207716 24.708 N-Acetyl-D-glucosamine C00140 HMDB00215 439174 506227 221.0925945 55.6895 Tiopronin C12876 222.0462897 333.3745 L-Fucose-1-phosphate C02985 HMDB01265 439871 28319 225.0179612 422.774 7-Methylxanthine C16353 HMDB01991 68374 48991 225.0658547 253.864 D-Glucarate C00818 HMDB29881 607 1139229 226.054975 316.843 Pentobarbital 226.1298877 101.131 3,4-Methylenedioxymethamphetamine (MDMA) 230.062784 326.533 Suberylglycine HMDB00953 6453952 231.1100037 267.697 5-methoxytryptophan HMDB02339 151018 233.0890749 287.041 Guanidoacetic acid C00581 HMDB00128 763 16344 233.0975939 332.716 2-Dehydro-3-deoxy-D-gluconate C00204 HMDB01353 194024 17028 237.0664062 217.1315 5'-O-methylthymidine 237.0913682 29.992 Acetylcarnitine C02571 HMDB00201 1 240.066187 283.807 Tetrahydrobiopterin C00272 HMDB00027 1125 15372 240.1103007 206.584 D-Glucose 6-phosphate C00092 HMDB01401 5958 4170 241.014467 30.166 Thymidine C00214 HMDB00273 5789 17748 241.0844439 50.795 L-Fucose 1-phosphate C02985 243.0294661 308.566 Azacitidine 243.0739119 441.588 3-Phosphoserine C01005 HMDB00272 106 37712 244.0254537 379.372 2-Deoxy-D-glucose 6-phosphate 244.032635 345.991 N-Acetyl-L-phenylalanine C03519 HMDB00512 74839 16259 244.0390205 131.447 Thiamine C00378 HMDB00235 1130 18385 246.0922857 41.761 Jasmonic acid C08491 HMDB32797 5281166 18292 247.0688179 446.14 3-Indolepropionic acid HMDB02302 248.0921389 110.198 Gamma-Glutamylcysteine C00669 HMDB01049 123938 17515 249.0611736 112.748 Deoxyinosine C05512 HMDB00071 65058 28997 251.0728759 274.7495 2-keto-D-Gluconic acid C06473 253.0619417 240.9425 Primidone 255.0488685 214.683 Dihydrothymine C00906 HMDB00079 93556 27468 255.1140139 253.085 6-Phospho-D-gluconate C00345 HMDB01316 257.0095941 60.569 Glycerophosphocholine C00670 HMDB00086 71920 16870 257.1014312 309.8515 Salsalate 258.0561649 41.731 Ribothymidine HMDB00884 445408 30821 258.0856579 181.925 Aklomide 2075 259.006649 60.606 Fructose 1-phosphate C01094 HMDB01076 10400369 704854 259.0186948 314.7195 D-Mannose-6-phosphate C00275 HMDB01078 439198 49728 259.0254887 213.395 Bufexamac 260.0719095 42.447 Stavudine C07312 HMDB14787 18283 63581 261.0318734 34.9185 Pyridoxal 5'-phosphate C00018 HMDB01491 1051 18405 263.0378815 290.568 Xanthosine C01762 HMDB00299 64959 18107 265.0539353 112.8635 D-Biotin C00120 HMDB00030 171548 15956 265.0626244 230 (R)-mevalonic acid 5-Phosphate C01107 HMDB01343 439400 17436 265.0881183 39.693 Phenylpropionylglycine HMDB00860 152323 266653 266.1005409 378.833 Inosine C00294 HMDB00195 6021 17596 267.0669321 285.1025 2'-Deoxy-D-ribose C01801 HMDB03224 22833604 28816 267.1112024 268.962 Sulfamethizole 270.0241472 69.033 (-)-Naringenin C00509 272.072932 84.644 2-Deoxyribose 5-phosphate C00673 HMDB01031 45934311 16132 273.041496 48.761 Acetylvalerenolic acid 273.1468376 39.7335 3-Methyluridine HMDB04813 316991 274.1066907 241.131 D-Glucosamine 1-phosphate (Glucosamine-1P) C06156 HMDB01109 440272 7125 275.0670985 346.846 gamma-L-Glutamyl-L-phenylalanine HMDB29562 558649 275.1016937 442.656 3-Hydroxydodecanoic acid HMDB00387 94216 36206 275.1820048 30.3925 2'-O-Methyluridine 316991 279.0587529 45.557 Acadesine (Drug) C04663 279.0701593 100.424 L-Aspartyl-L-phenylalanine HMDB00706 93078 385866 279.1048618 400.988 D-glucosamine 6-phosphate C00352 HMDB01254 439217 15873 280.0203439 320.141 2-Thiocytidine 280.0306147 237.0375 N-Acetylmannosamine C00645 HMDB01129 11096158 63154 280.1106204 217.5785 Salidroside C06046 281.1014282 373.708 Ethosuximide C07505 HMDB14731 3291 4887 281.1529199 137.19 Floxuridine C11736 283.0200237 117.924 Deoxyguanosine C00330 HMDB00085 187790 17172 283.1189876 313.885 Acyclovir C06810 284.0962024 245.9615 N4-Acetylcytidine HMDB05923 107461 284.0956867 264.7535 (+-)-Taxifolin 285.0422345 102.618 Kaempferol C05903 HMDB05801 5280863 28499 285.0421886 72.531 Abscisic Acid (cis,trans) 285.1110777 39.367 2'-Deoxyuridine C00526 HMDB00012 13712 16450 287.0843151 40.484 3'-Hydroxyropivacaine 289.1946022 79.679 5,2'-O-dimethyluridine 293.0687538 137.299 3-methylcytidine 294.0440065 207.82 Dantrolene 295.0535308 104.7385 D-Arabinono-1,4-lactone 295.0744642 227.4485 Mevalonic acid C00418 HMDB00227 449 25351 295.1367362 29.933 L-Cystine C00491 HMDB00192 67678 16283 299.0407145 683.486 N-Acetylglucosamine 1-phosphate HMDB01367 445675 16264 300.0539738 377.309 Pentadecanoic Acid C16537 HMDB00826 13849 301.2321407 152.9795 Hieracin 302.0382188 154.6015 3'-O-methyladenosine 82530 302.0812009 161.7155 3'-O-Methylinosine 65095 19065 303.0658257 354.049 Uridine C00299 HMDB00296 6029 16704 303.0832065 161.793 Xylitol C00379 HMDB02917 6912 1305691 303.1342159 229.869 Arachidonic Acid (peroxide free) C00219 HMDB01043 444899 15843 303.2320963 143.01 Cytidine 2',3'-cyclic phosphate HMDB11691 53481030 304.0277657 269.807 Phenethyl Caffeiate 305.0837281 478.48 Orotate C00295 HMDB00226 967 16742 311.0327832 373.0115 Prunasin 311.1249772 292.243 Arachidic acid C06425 HMDB02212 10467 28822 311.3024136 40.471 Palmitic acid C00249 HMDB00220 985 15756 315.2482866 41.033 Temazepam 316.0914462 168.7675 CITIOLONE 317.0601419 383.1905 Lecanoric acid 317.0595777 474.198 N-Acetyl-D-Glucosamine 6-Phosphate C00357 HMDB01062 440996 15784 317.0702231 350.995 3'-O-methylguanosine HMDB06038 97217 318.0759879 246.553 Oxoadipic acid 319.0677602 350.9825 O-Phosphotyrosine C06501 HMDB06049 30819 37788 320.0497046 361.842 N-Acetylaspartylglutamate (NAAG) C12270 HMDB01067 5255 200472 320.1075921 371.0775 Deoxythymidine 5'-phosphate (dTMP) C00364 HMDB01227 9700 17013 321.0513217 361.822 D-Mannitol 1-phosphate C00644 HMDB01530 130418 16298 321.1638397 52.5375 Oxazepam 323.0037502 154.722 Uridine 5'-monophosphate (UMP) C00105 HMDB00288 6030 16695 323.0302915 383.108 Cytidine 5'-monophosphate (CMP) C00055 HMDB00095 6131 17361 323.04437 424.6935 Hexadecanedioic acid 323.1699143 28.551 N-Acetylneuraminic acid C00270 HMDB00230 445063 45744 325.1322826 430.6445 (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-Docosahexaenoic acid C06429 HMDB02183 445580 28125 327.2334547 121.6965 Enalaprilat 329.1457603 213.997 D-Ribose 1,5-bisphosphate C01151 HMDB11688 9947823 331.06263 379.3745 gamma-L-Glutamyl-L-glutamic acid C05282 HMDB11737 92865 335.107391 378.347 5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide (AICAR) C04677 HMDB01517 65110 18406 337.0608731 292.9645 dTMP C00364 338.0818268 378.888 Alpha-D-Glucose 1,6-bisphosphate C01231 HMDB03514 82400 18148 338.9965398 383.102 Aristolochic Acid 340.0455023 29.466 alpha,alpha-Trehalose C01083 341.1008691 97.4915 Guanosine C00387 HMDB00133 6802 16750 342.1140118 283.179 Pyrethrosin 343.096171 156.8245 2'-Deoxyguanosine 5'-monophosphate (dGMP) C00362 HMDB01044 65059 16192 347.056358 430.2795 5,6,7,8-tetrahydro-2-Naphthoic Acid 351.1609465 161.025 Phenacemide 355.1445657 172.552 5-Oxo-ETE 355.1755712 35.021 S-Methyl-5'-thioadenosine C00170 HMDB01173 439176 17509 356.1076593 161.138 5(S)-HETE C04805 357.1904842 39.8485 Ricinoleic acid 357.267323 311.785 D-Fructose C00095 HMDB00660 439709 28645 359.128453 165.451 Maltitol 360.1465339 290.957 Hesperetin 361.0915174 293.4865 L-Iditol C01507 HMDB11632 5460044 18202 363.1578381 315.34 Ethynodiol diacetate 365.2143106 106.621 Bestatin 367.1897411 268.37 Nicotinamide ribotide C00455 HMDB00229 14180 16171 370.9993255 331.9925 Pioglitazone 372.1298012 43.0705 Rosiglitazone HMDB05031 77999 50122 373.1330188 42.92 5'-CMP C00055 382.0708318 425.963 Quetiapine 382.1536287 375.913 N-Acetyl-D-lactosamine 383.1369748 444.095 S-Adenosyl-L-homocysteine C00021 HMDB00939 439155 16680 384.1170532 382.179 Clozapine 385.1530022 25.965 D-Glucuronate C00191 HMDB00127 444791 42717 387.0803368 334.6065 Statil 389.0017393 77.669 Estradiol Cypionate 395.2660673 42.9105 1-Palmitoyl Lysophosphatidic Acid 409.2314903 222.093 5(S),14(R)-Lipoxin B4 C06315 411.2313318 165.2515 delta-Tocotrienol C14156 417.2856081 33.0595 Cortisol 21-acetate 420.2316088 43.668 Fludrocortisone acetate C00762 422.2205788 41.142 Perseitol 423.1819519 369.711 Pravastatin C01844 423.2397317 68.869 hydrocortisone 21-acetate 0 5754 17650 425.186537 297.293 gamma-Tocopherol C02483 453.3074344 36.3125 Ketanserin 454.1871514 49.9835 Sildenafil 473.1956181 172.9165 Vindoline 477.1934065 317.9175 Adenylsuccinic acid C03794 HMDB00536 440122 15919 479.0892627 29.501 Silybin 481.1041928 29.642 Cytidine 5'-diphosphocholine (CDP-choline) C00307 HMDB01413 13804 16436 488.0969129 207.138 Flavin mononucleotide (FMN) C00061 HMDB01520 643976 17621 493.0651957 114.586 Nomilin 495.2073624 348.777 Furegrelate 505.1430003 460.201 Repaglinide 511.2875315 46.1585 3-Acetyl-11-keto-.beta.-boswellic acid 512.3613213 183.904 Taurocholate C05122 HMDB00036 440567 28865 514.2961362 172.6315 Adynerin 515.2999411 172.453 Glycocholic acid C01921 HMDB00138 23617285 29746 524.3254688 181.3585 12-Oxo-2,3-dinor-10,15-phytodienoic acid 527.3452864 180.4165 MK 571 530.1249299 474.5175 APIIN 563.1519089 413.7075 Naringin C09789 HMDB02927 442428 28819 579.1731505 300.8455 Evodiamine 605.2622195 384.317 Leukotriene C4 C02166 624.2982805 137.964 Nicotinamide adenine dinucleotide (NAD) C00003 HMDB00902 5893 15846 663.122159 425.22 S-Nitroso-L-glutathione HMDB04645 104858 50091 671.12998 427.77 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphate C00416 671.4811075 30.214 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine 848.5558801 124.156 Glycyrrhizic Acid 881.398067 316.4895 METABOLITES_END #END