#METABOLOMICS WORKBENCH iampong_20220802_110123_mwtab.txt DATATRACK_ID:3379 STUDY_ID:ST002254 ANALYSIS_ID:AN003682 PROJECT_ID:PR001442 VERSION 1 CREATED_ON August 11, 2022, 12:48 pm #PROJECT PR:PROJECT_TITLE Maternal obesity alters offspring liver and skeletal muscle metabolism in early PR:PROJECT_TITLE post-puberty despite maintaining a normal post-weaning dietary lifestyle PR:PROJECT_SUMMARY Maternal obesity (MO) during pregnancy is linked to increased and premature risk PR:PROJECT_SUMMARY of age-related metabolic diseases in the offspring. However, the underlying PR:PROJECT_SUMMARY molecular mechanisms still remain not fully understood. Using a well-established PR:PROJECT_SUMMARY baboon model of MO, we analyzed tissue biopsies and plasma samples obtained from PR:PROJECT_SUMMARY post-pubertal offspring (3-6.5y at sample collection) of MO mothers (n=19) and PR:PROJECT_SUMMARY from control animals born to mothers fed a standard diet (CON, n=13). All PR:PROJECT_SUMMARY offspring ate normal chow diet after weaning. With an untargeted gas PR:PROJECT_SUMMARY chromatography-mass spectrometry metabolomics profiling, we quantified a total PR:PROJECT_SUMMARY of 351 liver, 316 skeletal muscle and 423 plasma metabolites. We found 58 PR:PROJECT_SUMMARY metabolites significantly altered in liver and 46 in skeletal muscle of MO PR:PROJECT_SUMMARY offspring, including 8 metabolites shared between both tissues. Male and PR:PROJECT_SUMMARY female-specific metabolites in opposite direction of change were found in liver PR:PROJECT_SUMMARY and skeletal muscle of MO offspring. Several tissue-specific and 4 shared PR:PROJECT_SUMMARY metabolic pathways were identified from these dysregulated metabolites. PR:PROJECT_SUMMARY Interestingly, none of the tissue-specific metabolic alterations reflected in PR:PROJECT_SUMMARY plasma. Our results identify tissue metabolites and pathways in post-pubertal MO PR:PROJECT_SUMMARY offspring in a sex-specific manner. PR:INSTITUTE Wake Forest School of Medicine PR:DEPARTMENT Department of Internal Medicine PR:LABORATORY Olivier Lab PR:LAST_NAME Ampong PR:FIRST_NAME Isaac PR:ADDRESS Center for Precision Medicine, Department of Internal Medicine, Section on PR:ADDRESS Molecular Medicine, Wake Forest University, Winston-Salem, North Carolina, PR:ADDRESS United States PR:EMAIL iampong@wakehealth.edu PR:PHONE 3367162091 #STUDY ST:STUDY_TITLE Maternal obesity alters offspring liver and skeletal muscle metabolism in early ST:STUDY_TITLE post-puberty despite maintaining a normal post-weaning dietary lifestyle ST:STUDY_SUMMARY Maternal obesity (MO) during pregnancy is linked to increased and premature risk ST:STUDY_SUMMARY of age-related metabolic diseases in the offspring. However, the underlying ST:STUDY_SUMMARY molecular mechanisms still remain not fully understood. Using a well-established ST:STUDY_SUMMARY baboon model of MO, we analyzed tissue biopsies and plasma samples obtained from ST:STUDY_SUMMARY post-pubertal offspring (3-6.5y at sample collection) of MO mothers (n=19) and ST:STUDY_SUMMARY from control animals born to mothers fed a standard diet (CON, n=13). All ST:STUDY_SUMMARY offspring ate normal chow diet after weaning. With an untargeted gas ST:STUDY_SUMMARY chromatography-mass spectrometry metabolomics profiling, we quantified a total ST:STUDY_SUMMARY of 351 liver, 316 skeletal muscle and 423 plasma metabolites. We found 58 ST:STUDY_SUMMARY metabolites significantly altered in liver and 46 in skeletal muscle of MO ST:STUDY_SUMMARY offspring, including 8 metabolites shared between both tissues. Male and ST:STUDY_SUMMARY female-specific metabolites in opposite direction of change were found in liver ST:STUDY_SUMMARY and skeletal muscle of MO offspring. Several tissue-specific and 4 shared ST:STUDY_SUMMARY metabolic pathways were identified from these dysregulated metabolites. ST:STUDY_SUMMARY Interestingly, none of the tissue-specific metabolic alterations reflected in ST:STUDY_SUMMARY plasma. Our results identify tissue metabolites and pathways in post-pubertal MO ST:STUDY_SUMMARY offspring in a sex-specific manner. ST:INSTITUTE Wake Forest School of Medicine ST:LAST_NAME Ampong ST:FIRST_NAME Isaac ST:ADDRESS Center for Precision Medicine, Department of Internal Medicine, Section on ST:ADDRESS Molecular Medicine, Wake Forest University, Winston-Salem, North Carolina, ST:ADDRESS United States ST:EMAIL iampong@wakehealth.edu ST:PHONE 3367162091 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Papio hamadryas SU:TAXONOMY_ID 9557 #FACTORS #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 - L32650 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L32650_MzML SUBJECT_SAMPLE_FACTORS - L32771 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L32771_MzML SUBJECT_SAMPLE_FACTORS - L32798 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L32798_MzML SUBJECT_SAMPLE_FACTORS - L32862 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L32862_MzML SUBJECT_SAMPLE_FACTORS - L32927 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L32927_MzML SUBJECT_SAMPLE_FACTORS - L34156 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L34156_MzML SUBJECT_SAMPLE_FACTORS - L34160 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L34160_MzML SUBJECT_SAMPLE_FACTORS - L34166 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L34166_MzML SUBJECT_SAMPLE_FACTORS - L34172 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L34172_MzML SUBJECT_SAMPLE_FACTORS - L34777 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L34777_MzML SUBJECT_SAMPLE_FACTORS - L32732 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L32732_MzML SUBJECT_SAMPLE_FACTORS - L33308 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L33308_MzML SUBJECT_SAMPLE_FACTORS - L33472 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L33472_MzML SUBJECT_SAMPLE_FACTORS - L33601 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L33601_MzML SUBJECT_SAMPLE_FACTORS - L33857 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L33857_MzML SUBJECT_SAMPLE_FACTORS - L33873 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L33873_MzML SUBJECT_SAMPLE_FACTORS - L33893 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L33893_MzML SUBJECT_SAMPLE_FACTORS - L33895 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L33895_MzML SUBJECT_SAMPLE_FACTORS - L34155 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34155_MzML SUBJECT_SAMPLE_FACTORS - L34163 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34163_MzML SUBJECT_SAMPLE_FACTORS - L34165 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34165_MzML SUBJECT_SAMPLE_FACTORS - L34210 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34210_MzML SUBJECT_SAMPLE_FACTORS - L34776 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34776_MzML SUBJECT_SAMPLE_FACTORS - L34832 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34832_MzML SUBJECT_SAMPLE_FACTORS - L34867 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L34867_MzML SUBJECT_SAMPLE_FACTORS - L34906 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34906_MzML SUBJECT_SAMPLE_FACTORS - L34913 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34913_MzML SUBJECT_SAMPLE_FACTORS - L34952 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34952_MzML SUBJECT_SAMPLE_FACTORS - L34953 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L34953_MzML SUBJECT_SAMPLE_FACTORS - L34984 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L34984_MzML SUBJECT_SAMPLE_FACTORS - L35315 Sample type:LIVER Treatment=MATERNAL OBESE; RAW_FILE_NAME=L35315_MzML SUBJECT_SAMPLE_FACTORS - L36492 Sample type:LIVER Treatment=CONTROL; RAW_FILE_NAME=L36492_MzML SUBJECT_SAMPLE_FACTORS - P32650 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P32650_MzML SUBJECT_SAMPLE_FACTORS - P32732 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P32732_MzML SUBJECT_SAMPLE_FACTORS - P32771 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P32771_MzML SUBJECT_SAMPLE_FACTORS - P32798 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P32798_MzML SUBJECT_SAMPLE_FACTORS - P32862 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P32862_MzML SUBJECT_SAMPLE_FACTORS - P32927 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P32927_MzML SUBJECT_SAMPLE_FACTORS - P33308 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P33308_MzML SUBJECT_SAMPLE_FACTORS - P33472 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P33472_MzML SUBJECT_SAMPLE_FACTORS - P33601 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P33601_MzML SUBJECT_SAMPLE_FACTORS - P33857 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P33857_MzML SUBJECT_SAMPLE_FACTORS - P33873 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P33873_MzML SUBJECT_SAMPLE_FACTORS - P33893 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P33893_MzML SUBJECT_SAMPLE_FACTORS - P33895 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P33895_MzML SUBJECT_SAMPLE_FACTORS - P34155 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34155_MzML SUBJECT_SAMPLE_FACTORS - P34156 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P34156_MzML SUBJECT_SAMPLE_FACTORS - P34160 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P34160_MzML SUBJECT_SAMPLE_FACTORS - P34163 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34163_MzML SUBJECT_SAMPLE_FACTORS - P34165 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34165_MzML SUBJECT_SAMPLE_FACTORS - P34166 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P34166_MzML SUBJECT_SAMPLE_FACTORS - P34172 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P34172_MzML SUBJECT_SAMPLE_FACTORS - P34210 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34210_MzML SUBJECT_SAMPLE_FACTORS - P34776 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34776_MzML SUBJECT_SAMPLE_FACTORS - P34777 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P34777_MzML SUBJECT_SAMPLE_FACTORS - P34832 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34832_MzML SUBJECT_SAMPLE_FACTORS - P34867 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P34867_MzML SUBJECT_SAMPLE_FACTORS - P34906 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34906_MzML SUBJECT_SAMPLE_FACTORS - P34913 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34913_MzML SUBJECT_SAMPLE_FACTORS - P34952 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34952_MzML SUBJECT_SAMPLE_FACTORS - P34953 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P34953_MzML SUBJECT_SAMPLE_FACTORS - P34984 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P34984_MzML SUBJECT_SAMPLE_FACTORS - P35315 Sample type:PLASMA Treatment=MATERNAL OBESE; RAW_FILE_NAME=P35315_MzML SUBJECT_SAMPLE_FACTORS - P36492 Sample type:PLASMA Treatment=CONTROL; RAW_FILE_NAME=P36492_MzML SUBJECT_SAMPLE_FACTORS - 32650 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=32650_MzML SUBJECT_SAMPLE_FACTORS - 32732 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=32732_MzML SUBJECT_SAMPLE_FACTORS - 32771 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=32771_MzML SUBJECT_SAMPLE_FACTORS - 32798 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=32798_MzML SUBJECT_SAMPLE_FACTORS - 32862 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=32862_MzML SUBJECT_SAMPLE_FACTORS - 32927 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=32927_MzML SUBJECT_SAMPLE_FACTORS - 33308 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=33308_MzML SUBJECT_SAMPLE_FACTORS - 33472 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=33472_MzML SUBJECT_SAMPLE_FACTORS - 33601 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=33601_MzML SUBJECT_SAMPLE_FACTORS - 33857 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=33857_MzML SUBJECT_SAMPLE_FACTORS - 33873 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=33873_MzML SUBJECT_SAMPLE_FACTORS - 33893 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=33893_MzML SUBJECT_SAMPLE_FACTORS - 33895 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=33895_MzML SUBJECT_SAMPLE_FACTORS - 34155 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34155_MzML SUBJECT_SAMPLE_FACTORS - 34156 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=34156_MzML SUBJECT_SAMPLE_FACTORS - 34160 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=34160_MzML SUBJECT_SAMPLE_FACTORS - 34163 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34163_MzML SUBJECT_SAMPLE_FACTORS - 34165 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34165_MzML SUBJECT_SAMPLE_FACTORS - 34166 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=34166_MzML SUBJECT_SAMPLE_FACTORS - 34172 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=34172_MzML SUBJECT_SAMPLE_FACTORS - 34210 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34210_MzML SUBJECT_SAMPLE_FACTORS - 34776 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34776_MzML SUBJECT_SAMPLE_FACTORS - 34777 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=34777_MzML SUBJECT_SAMPLE_FACTORS - 34832 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34832_MzML SUBJECT_SAMPLE_FACTORS - 34867 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=34867_MzML SUBJECT_SAMPLE_FACTORS - 34906 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34906_MzML SUBJECT_SAMPLE_FACTORS - 34913 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34913_MzML SUBJECT_SAMPLE_FACTORS - 34952 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34952_MzML SUBJECT_SAMPLE_FACTORS - 34953 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=34953_MzML SUBJECT_SAMPLE_FACTORS - 34984 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=34984_MzML SUBJECT_SAMPLE_FACTORS - 35315 Sample type:SKELETAL MUSCLE Treatment=MATERNAL OBESE; RAW_FILE_NAME=35315_MzML SUBJECT_SAMPLE_FACTORS - 36492 Sample type:SKELETAL MUSCLE Treatment=CONTROL; RAW_FILE_NAME=36492_MzML SUBJECT_SAMPLE_FACTORS - LQC11 Sample type:NIST PLASMA Treatment=QUALITY CONTROL; RAW_FILE_NAME=LQC11_MzML SUBJECT_SAMPLE_FACTORS - LQC22 Sample type:NIST PLASMA Treatment=QUALITY CONTROL; RAW_FILE_NAME=LQC22_MzML SUBJECT_SAMPLE_FACTORS - LQC33 Sample type:NIST PLASMA Treatment=QUALITY CONTROL; RAW_FILE_NAME=LQC33_MzML SUBJECT_SAMPLE_FACTORS - LQC44 Sample type:NIST PLASMA Treatment=QUALITY CONTROL; RAW_FILE_NAME=LQC44_MzML SUBJECT_SAMPLE_FACTORS - LQC55 Sample type:NIST PLASMA Treatment=QUALITY CONTROL; RAW_FILE_NAME=LQC55_MzML SUBJECT_SAMPLE_FACTORS - LQC66 Sample type:NIST PLASMA Treatment=QUALITY CONTROL; RAW_FILE_NAME=LQC66_MzML #COLLECTION CO:COLLECTION_SUMMARY The liver, skeletal muscle and plasma samples consisted of 32 samples each which CO:COLLECTION_SUMMARY were obtained from post-pubertal offspring (3-6.5y at sample collection) of MO CO:COLLECTION_SUMMARY mothers (n=19) and from control animals born to mothers fed a standard diet CO:COLLECTION_SUMMARY (CON, n=13). The datasets were generated from metabolic profiling of these CO:COLLECTION_SUMMARY tissues and plasma samples collected from 17 females in the age range of 3-6.5 CO:COLLECTION_SUMMARY years and 13 males in the same age range. All were analyzed using an untargeted CO:COLLECTION_SUMMARY EI-GC-MS approach as described above. CO:SAMPLE_TYPE Liver #TREATMENT TR:TREATMENT_SUMMARY We analyzed liver and muscle biopsies and plasma samples obtained from the TR:TREATMENT_SUMMARY post-pubertal offspring (3-6.5 years old at sample collection) of MO mothers TR:TREATMENT_SUMMARY (n=19, 10 females and 9 males) and from control animals born to mothers fed a TR:TREATMENT_SUMMARY standard diet (n=13, 6 females and 7 males). All offspring animals ate normal TR:TREATMENT_SUMMARY chow diet after weaning so differences between groups are due to the impact of TR:TREATMENT_SUMMARY the maternal intrauterine environment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 15 μL of plasma, liver or skeletal muscle samples were subjected to sequential SP:SAMPLEPREP_SUMMARY solvent extraction, once each with 1 mL of acetonitrile: isopropanol: water SP:SAMPLEPREP_SUMMARY (3:3:2) and 500 μL of acetonitrile: water (1:1) mixtures at 4°C [14]. An SP:SAMPLEPREP_SUMMARY internal standard, adonitol (2 μL from 10 mg/ml stock) was added to each SP:SAMPLEPREP_SUMMARY aliquot prior to the extraction. The extracts were dried under vacuum at 4°C SP:SAMPLEPREP_SUMMARY prior to chemical derivatization (silylation reactions). Blank tubes without SP:SAMPLEPREP_SUMMARY samples, were treated similarly as sample tubes and added to account for SP:SAMPLEPREP_SUMMARY background noise and other sources of contamination. Samples and blanks were SP:SAMPLEPREP_SUMMARY sequentially derivatized with meth-oxyamine hydrochloride (MeOX) and 1% TMCS in SP:SAMPLEPREP_SUMMARY N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) or 1% TMCS containing SP:SAMPLEPREP_SUMMARY N-(t-butyldimethylsilyl)-N-methyltrifluoroacetamide (MTBSTFA) as described SP:SAMPLEPREP_SUMMARY elsewhere [15]. Briefly, the steps involved addition of 20 μL of MeOX (20 mg SP:SAMPLEPREP_SUMMARY mL-1) in pyridine incu-bated at 55°C for 60 min followed by trimethylsilylation SP:SAMPLEPREP_SUMMARY at 60°C for 60 min after adding 80 μL MTBSTFA. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Thermo Trace 1310 CH:COLUMN_NAME Thermo Scientific Trace GOLD TG-5SIL-MS #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Data acquisition and instrument control were carried out using Xcalibur 4.3 and MS:MS_COMMENTS Trace-Finder 4.1 softwares MS-DIAL #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized Peak Intensities MS_METABOLITE_DATA_START Samples 32650 32732 32771 32798 32862 32927 33308 33472 33601 33857 33873 33893 33895 34155 34156 34160 34163 34165 34166 34172 34210 34776 34777 34832 34867 34906 34913 34952 34953 34984 35315 36492 Factors Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE Sample type:SKELETAL MUSCLE (-)-Shikimic acid 4.087987469 4.690410401 4.357633907 NA 3.997232204 4.749258194 4.18139937 4.253992509 3.840747639 4.04254057 2.499731564 NA NA 3.029787402 5.046547969 4.414879827 NA 3.397398896 4.257523026 4.663185464 4.246094366 3.773878447 4.038524273 4.344804439 3.348686563 3.322082519 3.168276673 3.907741246 3.279801939 4.453210934 3.888414368 2.152180318 (S)-(+)-2-(anilinomethyl)pyrrolidine 3.827937344 2.874413656 2.441906344 2.646233628 2.783079449 3.356149756 3.051285125 2.942367272 3.432373689 2.542010233 2.810255286 2.848056335 2.377522114 2.523199472 3.020543329 2.959127723 2.127605045 2.626255573 2.590491992 3.122738601 3.517789635 3.456442298 2.442464449 2.872856519 2.702158655 2.387106934 1.8437999 2.243977834 3.468672869 3.203226987 3.288212062 2.998069775 1,2,4-benzenetriol 2.697092526 3.638960539 2.56640935 2.670193406 2.668139525 3.77616355 3.651126064 3.628166505 2.632954991 2.760122167 3.925105965 3.672912546 2.596976968 2.516189046 3.920355093 3.883647246 2.557044501 2.872691499 3.079835748 3.925497339 1.895119413 3.896183701 2.632798523 3.790846799 3.811347301 2.694217394 2.636945897 3.725845757 3.821808771 3.705187049 3.871068091 3.722687134 1,2-anhydro-myo-inositol 3.681583506 4.254535292 3.627051331 3.898734924 3.711189897 4.217368297 3.773671871 4.083580548 3.294414252 3.458705254 3.912382063 4.330285233 3.189826236 3.587110453 4.382956391 4.036092152 3.775422095 3.12336119 3.659065901 4.081546928 3.515361627 4.028823324 3.433953565 4.014654847 4.196046319 3.728691213 3.444397336 3.830749715 4.15235421 3.910914387 3.704109623 4.023393978 1,3-Diaminopropane 2.810329657 3.626350514 2.587628696 2.647480245 2.874372155 3.753880885 3.523679707 3.59758411 2.688455071 1.858379074 3.813265718 3.634327003 2.678423566 2.760509602 3.712140612 3.684935457 2.574217105 2.924832296 3.23276111 3.705835209 2.709875428 3.573391454 2.672670933 3.657513291 3.642504768 2.699822121 2.686674672 3.795435792 3.731967585 3.460522057 3.744557191 3.058054 1,5-anhydroglucitol 2.462168209 2.800891581 2.31353392 2.392117957 2.709220763 3.728063013 2.185215744 2.467912141 1.709176527 1.786511796 2.503719363 2.966160014 2.022171448 2.120113364 2.706014457 2.440566429 2.045777664 1.881757052 2.678681516 2.784953543 1.867842315 3.089243732 2.384713663 2.520665331 2.772059033 2.405743374 1.94559678 2.415037847 3.567808185 2.844049266 2.576308406 2.600717984 1,6-Anhydro-beta-D-glucose 1.468797736 2.405324702 2.259087464 1.503018326 2.07963687 2.724904892 1.728002106 2.016626951 1.025603072 1.240377857 2.27794492 2.542917967 1.180812888 1.746940118 2.297993891 1.977319294 1.724592098 1.049941608 1.157827801 2.831475038 1.502275577 1.691476256 1.918469027 2.289209906 2.093802246 1.946307712 1.615334697 1.923744257 2.476017089 2.527928745 2.001077556 2.187639022 16-Hydroxyhexadecanoic acid 2.151500046 1.633775785 -0.50932974 -1.713449722 2.069433581 2.473736065 1.665384463 3.330759723 0.092730252 -1.111389731 2.063946453 3.114841416 -0.810359735 4.019882525 3.765538492 3.106548364 NA 2.700920326 2.023686929 2.260273624 -1.412419727 1.765153295 -0.208299744 3.20083828 1.774483083 3.800184869 0.694790243 0.995820239 2.029711717 2.452513122 2.43137771 2.792372097 1-Aminocyclopropane-1-carboxylic acid 1.460505585 2.266759509 0.5151581 1.73710815 2.023461972 -0.989991879 2.973665783 2.399999162 1.471409786 2.660832297 2.65009767 2.425205044 1.176189758 1.654726662 4.146971286 2.571706952 1.547710913 2.327183423 2.772845186 3.37123867 1.625073065 -0.688961883 1.431670478 2.851117736 0.214128104 1.767860269 1.519089119 2.34941002 4.34982652 2.290314079 -0.387931887 -0.086901892 1-Hexadecanol 3.78517335 4.510683022 3.913635362 3.994912528 3.870407214 4.890214702 4.130740212 4.637409471 3.435453448 3.624176734 4.492681397 4.96788395 3.767539431 3.692964666 4.539417193 4.087444462 3.844259967 3.074558824 3.723037596 4.807550874 3.524812523 4.387113848 3.78961815 4.578638284 4.464575283 3.963588197 3.59401423 4.246432359 4.988437848 4.606339666 4.363979586 4.266369732 1-Methyladenosine 2.926245846 3.469309992 2.647229131 2.459219154 3.113588817 3.55017152 3.736094261 3.505637311 2.73228343 2.764332692 3.650835868 3.51957019 2.680995088 2.911070435 3.738836703 3.668179209 2.693235733 3.120582189 3.225684347 3.695649187 2.547663003 3.664771145 2.596127637 3.625060035 3.758513971 2.679480513 2.69055546 3.582165163 3.670939197 3.484662469 3.837100707 3.565871619 2,3-Diaminopropionate 3.011454243 3.397954194 3.003425811 2.945742594 3.038704746 3.721057313 4.018072656 3.333164088 3.005814946 2.547757472 3.82180132 3.358690469 2.981912671 3.027041838 5.390467917 3.627291686 2.949711835 2.992890362 3.251824229 4.602095275 2.938579225 3.76826663 2.99046344 3.865686493 4.611112307 3.036871221 3.010312835 3.547843406 3.669169716 3.449500478 4.03947902 3.884752757 2,4-Dihydroxyacetophenone 2.869499541 3.724182663 2.589743159 2.859146389 2.845122228 3.678751148 3.681638083 3.90302537 2.801882002 3.627203468 4.424309684 4.106221589 2.797683385 2.739544356 3.60739206 5.264764402 1.974822753 NA 3.358094435 3.735575983 2.830758749 3.606011804 2.806260835 3.947189459 3.634898692 2.72848895 2.718507882 4.634681133 3.775850383 3.561588317 3.671523295 2.548666796 2,5-dihydroxypyrazine 2.996407438 3.398933169 2.961599008 2.943675165 3.006607651 3.376680373 3.286701376 3.392088021 2.909856239 2.871836862 3.419843244 3.364184511 2.926982084 2.955196614 3.322666593 3.376191491 2.909882782 2.996433737 3.178563302 3.340933922 2.988388482 3.303434548 2.969691263 3.327500293 3.263929988 2.956769819 2.946735025 3.371635332 3.320221602 3.488747743 3.338985924 3.230703018 2-Aminoethanol 3.052928628 3.540697789 3.030062113 3.207049409 3.071372058 4.030941262 3.731287746 3.639958672 3.223645781 2.921041509 3.942452098 3.688052395 3.121095678 2.940923061 3.951642689 3.778707039 3.709459296 3.315182182 4.376301528 3.91584665 3.039394455 3.846179962 3.071428693 3.825214812 3.903650761 3.084761169 2.950822741 3.76177915 3.999762469 3.71382686 3.971056942 3.714580369 2-Aminoisobutyrate 5.138864408 4.048650688 4.668633525 5.702735631 5.111079383 5.103666975 5.327938151 5.278274644 3.492099176 5.215193491 5.081919526 4.936498163 3.895789803 4.005453948 5.529459175 5.47842882 3.90269476 5.033803007 4.460759185 5.008968919 4.82776156 6.144228473 3.749623422 5.201612573 4.556701526 4.474080905 4.194288687 5.220823901 5.835811653 4.18543056 5.583014926 4.765263989 2-Coumaric acid 4.392901745 3.323573293 3.869336756 4.520294887 4.339403856 3.767014884 4.097995437 3.082306272 2.586784433 4.314238412 3.507365939 2.443145202 3.058090153 3.322379037 3.424768312 3.906444791 3.219902579 2.615492512 3.568518071 3.404982397 3.801584251 4.652527507 3.00061751 3.550146819 3.249780935 3.767734179 3.505204172 3.46859179 3.296216607 2.560296748 2.558502478 3.580745877 2'-Deoxyadenosine 3.171425652 3.86413252 3.953467672 4.174412504 3.88681308 4.458678293 3.896201752 3.943918034 3.664276145 3.942880342 3.96328326 4.03313325 3.692780359 3.630662239 4.283609408 3.733485515 4.070612863 2.900255574 4.597374434 4.076900445 3.890163747 4.229917705 3.339851511 3.98637348 4.195679776 4.082767725 3.346167002 3.777124776 4.411520454 3.886182896 4.173098444 4.233831126 2-Deoxy-D-Glucose 1.915778933 2.756666895 -0.930791723 -0.685024843 -0.830031963 -4.826274019 -2.719064049 0.209865769 -1.116031732 -1.514944066 -2.117004058 0.565509945 -1.015539676 -1.497879765 -3.32112404 -1.815974062 -1.139981265 -0.526924881 -0.84498835 -3.020094045 -0.751646317 -4.525244023 1.947574811 -2.418034053 -3.622154036 -1.035954728 -0.977817638 3.410281702 -5.127304014 0.04649028 -4.224214027 -3.923184032 2'-Deoxyinosine 5'-monophosphate 2.187898338 3.267720984 1.886755225 2.346746281 2.243797251 0.423619201 3.265321265 3.374225435 1.712998641 1.95547488 3.471212292 3.421481499 1.914644497 1.922575352 3.490269049 3.225974851 1.880837128 2.063624551 2.732175238 3.273420434 3.333709123 0.724649197 1.775618831 3.251592114 3.666042231 1.814390874 1.627739184 3.379398005 0.122589205 3.280884543 1.025679192 1.326709188 2-Deoxyribose 5-phosphate 2.582208242 3.545356471 2.36901509 2.413336089 2.796734904 3.970890034 3.665047163 3.456347241 2.603571326 2.796395693 3.584464944 3.430936062 2.502128169 2.593394226 4.021443619 3.477314517 2.353659637 3.029024795 3.142913562 3.796351246 2.458986328 4.013398754 2.510849392 3.673342076 4.108401671 2.368578336 2.458505358 3.454944076 3.731891496 3.561101997 4.035168622 4.123013676 2-hydroxypyrazinyl-2-propenoic acid ethyl ester 2.649401149 3.142158364 3.20516401 3.070682291 2.989101486 3.14263653 2.602536518 2.754644731 2.989866457 2.358665657 2.849167542 2.974330086 2.766662883 2.86436125 2.729381931 2.68622296 3.027858401 2.799073287 2.61751451 2.393824865 3.163495174 3.264824492 3.025023429 2.580668871 2.683160127 3.328174562 2.90441066 3.065679543 2.978310536 2.522274799 2.445028958 2.436176713 2-Methylglutaric acid 3.244926515 2.849519228 3.427323929 3.50839127 2.874398683 3.713453983 3.702411705 2.765719877 3.217536324 3.452174223 3.833270438 3.656229576 3.30262124 3.251491795 3.734728514 3.103415992 2.992802466 2.974067696 3.110414194 3.673676242 3.349624064 3.701018301 2.985051109 3.740216011 3.726733656 2.558108027 3.255537227 3.143011224 3.722466337 3.669444165 3.707797867 3.776844245 2-MethylHippuric acid 2.19345831 3.360687868 2.794980391 2.78422914 2.955239072 5.417975291 3.401689514 3.63617881 2.366209182 2.940444969 3.64858357 4.043520002 2.877114483 2.385656448 3.678160162 3.316407451 2.686708336 2.625075183 3.00444266 3.08697619 2.715479449 3.409200166 2.743433349 3.456391452 3.60017243 2.609394678 2.56706758 3.45290218 3.555664155 5.345755193 3.545695931 5.217873699 2-Methylpropanal 2.805735008 3.226187501 2.78491202 2.874612631 2.768776984 3.412082238 3.292900716 3.172810576 2.875980028 3.40792103 3.276361308 3.229408605 2.843600284 2.731708506 3.506929961 3.174610145 2.738685871 2.597626248 2.954570478 3.461268734 2.845770449 3.368754482 2.899413528 3.297874378 3.489676184 2.841352687 2.697143686 3.249972195 3.397012203 3.175074789 3.469237718 3.325651808 2-Oxoglutarate 2.81646671 3.45357247 2.569574316 2.733994895 2.87744799 3.678384863 3.38515077 3.42353317 2.606741293 2.122100659 3.66629623 3.476088373 2.601729883 2.677612737 3.572145658 3.519220492 2.586120521 2.810688581 3.394962254 3.544356476 2.655553549 3.531158611 2.637667101 3.497455481 3.507195325 2.647631545 2.633597491 3.627109475 3.618269074 3.370933604 3.618254997 2.805245439 2-Phosphoglycerate 4.639084077 5.386944651 3.665872643 4.612104057 4.945987465 5.091339025 4.187281511 5.070711669 3.766470691 3.283569968 4.040111207 4.470647029 3.764397135 4.346931146 5.734299295 4.129266771 3.230649017 4.069303388 3.599613728 5.247162841 4.037654481 4.774682805 3.812278509 4.632884115 4.545534447 5.201698911 4.485902513 3.903911407 6.010396649 4.902893862 4.7327631 4.815562271 2-piperidinobenzonitrile 2.088847677 3.307059492 2.580884716 3.080447525 2.515493603 3.483738016 2.766609323 2.956253235 1.912640866 2.52216104 3.113666912 3.34725349 2.516101691 2.269136641 3.130203671 2.983203281 2.152698841 2.126966346 2.549077564 3.387557816 2.573162709 3.353168364 2.486269879 3.063828687 3.287792709 2.561854332 2.181883419 2.910359361 3.57090879 3.364213422 3.044901725 3.040244072 3,4-Dihydroxymandelic acid 3.097623943 3.780908685 3.079707689 3.119587573 3.181143421 3.694998733 3.71130116 3.826486164 3.075451589 3.343823431 3.854622185 3.792775342 3.13863208 3.137931429 3.823550882 3.793603316 3.073172082 3.094968166 3.099567186 3.794556242 3.152322931 3.757955576 3.124262293 3.820335096 3.795395584 3.092579948 3.088541208 3.773829877 3.775046313 3.777086803 3.783805886 3.64581553 3',5'-Cyclic AMP 3.384988807 6.527448232 -3.985512156 -5.189632139 -0.618339011 -0.674182204 -1.878302187 4.307621617 -3.383452165 -4.587572148 -1.276242195 4.203777976 -4.286542152 0.526535497 1.115959805 -0.9752122 -3.082422169 3.058282704 -0.092454642 -2.179332182 -4.888602143 2.852073661 -3.684482161 -1.577272191 3.307641025 -2.480362178 -2.781392174 7.321265259 2.730228033 3.334938315 -0.435943972 2.943087801 3,6-anhydro-D-glucose minor 2.902009253 3.360533194 2.801852119 2.962515908 2.501341164 3.733486959 3.126645034 3.273942099 2.499813062 2.602286067 3.25956914 3.64479154 2.750779338 2.675734457 3.416678301 3.141359478 2.65252298 2.688110984 2.895472105 3.539952255 2.666707512 3.442816552 2.872939673 3.230775978 3.396766175 3.138812365 2.617716037 3.151593447 3.639352108 3.048120169 3.269117017 3.268479862 3-aminoisobutyric acid 2.80857206 3.626117848 2.585926832 2.648441168 2.872133308 3.752089433 3.52263327 3.597054621 2.688408205 1.858051285 3.81145042 3.633476328 2.676787546 2.759104468 3.71076581 3.682940981 2.57234777 2.925154404 3.23146372 3.704231997 2.710401882 3.571563843 2.671854624 3.655543507 3.641297927 2.699312448 2.687464534 3.794451242 3.730802792 3.460957119 3.743374369 3.097387161 3-Hydroxybenzoate 0.700744153 1.609334005 0.676512373 0.528097156 0.847564299 1.609620681 1.407907219 1.281894076 -0.143211608 0.762328643 0.786447454 1.509183264 0.471331424 0.620525911 1.474343217 0.666956433 0.505056237 0.977142431 1.021653638 1.378259235 0.187574318 1.487644919 0.653546151 1.678249436 1.622658383 0.865732183 0.481098936 1.53794839 1.871961615 0.486295025 1.702694744 0.745680365 3-Hydroxyisovaleric acid 3.478211015 3.249781956 2.716297386 2.723033442 3.403828086 4.200609208 3.363394747 3.13972455 3.013593765 4.128945752 3.499579886 5.759709555 2.607880088 3.458223251 3.56470239 3.062298709 3.171819085 2.880358237 3.65094547 3.39207022 4.530037931 6.301045964 4.269574912 3.278534972 3.404901554 3.556647205 3.157955706 3.271666466 3.569487235 3.655204644 3.726341701 5.735658074 3-Hydroxymethylglutaryl CoA 3.472951765 3.987716582 2.41699 4.183255974 3.320079987 4.037038714 4.072546084 4.143310012 3.019049991 4.089142775 4.683772282 4.274072013 2.115960004 3.574788156 4.107003302 4.774200706 6.100445053 3.821220527 4.294990435 4.174283343 4.121801716 3.983214939 2.718019996 4.363505963 4.04817837 5.092207133 5.255958468 4.542113373 4.097961573 4.058073512 3.979953798 4.122156612 3-hydroxypalmitic acid 2.377353367 2.716580819 3.124121974 3.08696644 3.55645094 2.930381566 3.029739816 3.749777691 2.937824877 3.412110783 3.080848637 3.358438544 2.915837822 2.843288313 4.164051194 2.939919295 2.931731613 2.234747919 2.587137648 3.441599982 2.849756723 2.890319822 3.442881333 3.077187631 2.904018404 3.289251511 2.869246052 2.876824946 2.750474055 2.388571031 2.828411408 2.7851658 3-Hydroxypyruvic acid 2.523093607 4.023462261 4.680374033 3.999231207 2.694619136 3.450273588 4.000452728 4.030653944 NA NA 4.375196468 4.223225176 NA 2.942747668 3.964119075 4.333504361 NA NA 2.705806304 4.197662059 NA 3.534442945 NA 4.300787748 3.870021127 3.02211173 2.744072986 4.288378532 3.346441381 4.21640719 3.623164405 3.43716097 3-Indoleacetonitrile 2.711413828 3.372248715 2.642806357 3.172426023 3.097174362 4.468185657 3.569919068 2.821948587 2.753123896 1.317533197 3.65782353 3.454174027 2.492072234 2.544213845 3.69808866 3.102416381 2.751644331 NA 3.938295401 3.107559527 2.759624507 4.210018913 2.364323936 3.604917961 3.744942604 2.640537454 2.525879052 3.556453679 4.653411788 3.474444464 3.532297258 2.542202791 3-Methoxytyramine 4.079222143 1.896945608 0.090765634 -1.113354349 3.988155338 3.018024606 4.181544795 4.587709528 0.692825625 -0.511294358 4.357643042 4.357387041 -0.210264362 4.377901641 4.045254324 3.973046949 0.993855621 4.151620479 3.894049465 3.827016328 -0.812324353 4.21711463 0.391795629 4.417307518 3.340971746 1.595915612 1.294885616 4.256175361 4.650516496 4.124587761 4.309192844 3.811016842 3-Methoxytyrosine 2.145550506 3.635339375 2.568346623 2.312519955 2.191439028 2.810798919 2.836871634 3.126537587 NA 3.019762761 2.694797292 3.063965166 2.154396029 2.971352041 2.831946295 3.038017829 2.275005091 2.790444715 2.163439933 2.516081555 2.611280618 2.640909797 2.302851023 2.306786662 2.504227076 2.479132039 1.969968883 3.0524643 2.920933384 3.284793752 2.913684664 3.789889367 3-Methyladenine 2.830691707 3.298880958 2.729450634 2.82708081 2.995090772 3.571048447 3.544726226 3.337104935 2.87698378 2.914056138 3.388166361 2.116618472 2.827371721 2.873985118 3.562167283 3.319958079 2.801972313 2.933352623 3.232224077 3.568739288 2.851743822 3.546537547 2.898340711 3.372371331 3.515886647 2.777131792 2.873089076 3.42762771 3.486445273 3.434838755 3.485621303 3.370014939 3-Nitro-L-Tyrosine 2.684024798 3.521535226 2.447092441 2.900209567 2.477169627 3.261833631 3.333941236 3.311500945 3.38330926 2.496610277 3.236562979 3.694284572 3.375070651 2.18707212 3.239425577 4.127706773 2.441693007 2.011876686 3.487295108 3.307257894 3.592437127 3.121542036 2.320772952 3.206100133 3.296608166 2.663193385 2.177261138 3.285784555 3.118406392 3.579192735 2.932221843 3.206535018 3-Pyridylacetic acid 5.043713241 4.946202339 5.258993319 5.543120902 5.164897577 3.426663179 5.418368117 3.279343494 4.017935819 6.109022665 5.04312435 3.490992201 4.615304325 4.7437451 4.705868372 5.113925762 4.458941764 2.593679612 4.631134787 4.819829254 5.108139473 5.156316699 4.454878697 4.892817232 4.881945703 5.067772407 4.98426974 4.59578581 3.516313047 3.524167689 4.601739518 4.84127641 4-Hydroxybenzoate NA 2.571617926 NA NA 4.11814241 NA 2.034763173 2.319758909 1.432703182 NA 2.448684693 NA NA 2.565651968 2.857581253 3.696777691 NA 2.67310636 NA 2.59407155 3.644711475 2.201600168 NA 2.405662083 2.588208362 3.130127794 NA 2.4419806 2.612766076 3.973243807 2.798582991 NA 4-Hydroxyphenethyl alcohol 3.424997333 3.611276491 1.630431791 0.426311809 3.261998282 3.651249607 3.738930998 3.513927684 2.232491783 1.0283718 3.683381424 3.548964409 1.329401796 3.674977856 3.676136787 3.676567519 2.533521778 3.162738806 3.13558177 3.747632185 0.727341804 3.642374671 1.931461787 3.661488804 3.753154282 6.493663372 2.834551774 3.649829906 3.731290929 3.611925672 3.77327961 3.540359367 4-Hydroxyphenylpyruvic acid 2.96608684 3.353238516 2.867936447 3.001190309 3.271327184 3.581015717 3.273969726 3.379328828 2.948864857 3.034566459 3.588074589 3.544576288 2.891250441 3.002545956 3.910199961 3.350563931 2.955721379 2.954349747 3.206480926 3.635809131 2.818329783 3.512035408 3.0401042 3.375959981 3.395817238 3.304193804 3.266566227 3.378452453 3.700016478 3.387399526 3.617564995 3.304600136 4-Methylumbelliferone 2.688251405 3.105837026 2.648908389 2.919121523 2.701249915 3.547279148 3.74210276 3.204217918 2.458693454 2.721204725 3.399604049 3.412262375 2.571879145 2.551535767 4.266022299 3.29383769 2.555435477 NA 3.087794296 3.893355336 2.646854988 3.201306235 2.647304151 3.607627144 4.255482343 2.76460003 2.486570758 3.273605819 3.454958771 3.643688859 3.748409928 3.966190893 5-Aminolevulinate 2.858300117 3.447436805 2.815131465 2.894470021 2.883676486 3.683817038 3.483813287 3.407125736 2.748255785 2.616829694 3.65023211 2.809532533 2.816572297 2.804803274 3.651926025 3.577755736 2.702706854 2.957619092 3.192423297 3.705102226 2.924130625 3.67945646 2.807666679 3.584099705 3.687993028 2.834922488 2.759658519 3.539013816 3.707592821 3.542722381 3.702013064 3.472203197 5-Aminopentanoic acid 2.471742802 3.162442721 2.344314069 2.843289078 1.86570195 3.544141914 2.230503315 3.120509542 1.799634678 2.109892922 2.893944639 3.391113806 1.609189835 2.066238137 3.158795559 3.233870471 2.069670459 2.686748162 1.8100162 3.238104952 3.005772477 3.35461519 1.825752811 3.011851525 3.342664053 2.743785775 2.647066312 2.681413654 2.096228322 3.212549534 2.799898109 2.911097304 5-Aminovaleric acid 2.833543896 3.423286765 2.779726994 2.879065715 2.921713027 3.650434059 3.447114932 3.365317237 2.749519788 2.384390543 3.148347705 3.391087065 2.793244897 2.805010162 3.617124195 3.572075478 2.691960857 2.930364215 3.232693815 3.168393229 2.818128514 3.586635685 2.747290635 3.539345786 3.606734185 2.777427273 2.745891297 3.570897098 3.660350866 3.463601916 3.688239449 3.281190322 5-Dehydroquinic acid 2.92675365 3.574525072 2.916432047 3.06993639 2.930480497 3.502804033 3.572181395 3.576792889 2.944772237 3.247857108 3.66224831 3.621058287 3.009805935 2.933514773 3.64443314 3.701312648 3.024926076 2.972049582 3.114803673 3.613168917 2.926608456 3.567613066 3.072909255 3.587181616 3.549887595 3.029614255 3.012359349 3.659533208 3.557420523 3.620966 3.588186952 3.496383721 5-Sulfosalicylic acid 2.854886465 3.35391658 2.700361489 2.673679553 2.885519684 3.498148912 3.27445581 3.19613305 2.643545186 2.664715011 3.257130226 3.258647018 2.655325355 2.897553506 3.426540886 3.406667806 2.623700837 2.897666408 2.949535587 3.292656207 2.736068392 3.402057936 2.839068352 3.126468497 3.272288146 2.544638067 2.863642181 3.197391548 3.280432081 3.41055613 3.452733451 3.493933216 6-Aminohexanoic acid 2.80857206 3.626117848 2.585926832 2.648441168 2.872133308 3.752089433 3.52263327 3.597054621 2.688408205 1.819196318 3.81145042 3.633476328 2.676787546 2.759104468 3.71076581 3.682940981 2.57234777 2.925154404 3.23146372 3.704231997 2.710401882 3.571563843 2.671854624 3.655543507 3.641297927 2.699312448 2.687464534 3.794451242 3.730802792 3.460957119 3.743374369 3.056274575 6-Carboxyhexanoate 3.731710528 3.576032121 3.993877998 4.016638899 3.591302314 3.860812422 3.859832871 3.667458436 3.392733429 4.087145772 3.755366483 3.4073619 3.494422715 3.260194928 3.690302646 3.857655483 3.077664634 3.110274091 3.852150166 3.683687402 3.436193882 3.530702323 3.433948756 3.622721283 3.774551009 3.46950049 3.518345109 3.713837712 3.710333788 3.843879528 3.714863349 3.502662972 6-deoxyglucitol 1.401551027 2.81154946 2.359622276 1.928946714 2.277125292 2.898029901 2.531269695 3.207967327 1.728031241 1.348239171 1.942156076 2.676400526 2.585092398 2.746552734 3.206105336 1.771261572 1.405042891 2.020063389 1.486513465 2.302914206 2.320234906 3.021433438 2.698579465 2.96585589 3.101671632 2.847505489 2.509644702 2.852326622 3.268999727 3.078892492 2.669555479 1.906560574 6-deoxyglucose 2.740418863 3.310206129 2.66175982 2.703586016 2.910048406 3.356226724 2.808619828 3.608406798 2.715231414 2.857363084 3.852160474 3.847061662 3.223224186 2.72696108 3.021139546 2.311806144 2.602459145 2.880221443 3.061086766 2.867509498 2.715091591 3.100422058 2.703604499 3.157857035 3.344031264 2.732261659 2.709988118 3.283356637 3.825960071 3.710783916 3.010538057 2.766038328 6-Hydroxydopamine 4.215015309 4.387909076 3.942446674 4.239344651 3.688105396 4.877962833 3.753354549 3.653808249 3.479435154 3.68145588 4.655082413 4.728356947 3.778397786 4.159247295 3.006146365 4.661779391 3.941708791 3.113329159 4.14587715 4.528430124 3.064091437 4.742407733 3.402227296 4.627747166 4.552903743 3.743580542 3.131027063 4.760580299 4.795103613 4.987837596 4.675002352 4.421604231 Acetaminophen glucuronide 2.925639393 3.542145709 2.60747533 2.385754679 3.120335079 3.663944445 3.861595373 3.596424951 2.695081099 2.739980154 3.739968873 3.599553117 2.636096754 2.885653588 3.88185612 3.777769468 2.651343001 3.136088408 3.26894673 3.827309719 2.477151548 3.807742577 2.552689021 3.747489847 3.889629537 2.652467728 2.644304177 3.671657852 3.792276714 3.565866518 3.962067847 3.711157662 Aconitic acid 3.009960876 2.95597419 2.680572985 2.63688794 2.849585663 3.727138283 3.772592911 3.805069741 2.824139049 2.93349373 3.443195284 3.42931742 2.858264154 2.917104184 4.136566159 3.236985599 3.025807091 3.425857286 3.246724981 4.081959627 2.546554023 3.860975528 2.915168539 3.499463554 4.138260181 3.087886052 3.087451827 3.691035249 3.768015261 3.858112454 3.678921984 4.033611338 Adenosine 2.243416348 2.709611361 2.658044811 3.077644763 2.95023023 3.042620665 3.150793502 3.597373029 2.808201736 3.097337983 3.56012996 3.724932629 3.173709386 3.084826403 3.551476467 3.158534031 3.152966752 2.854401225 2.954126664 3.214289643 2.981842155 3.612765427 2.476723528 3.495948761 3.21612785 3.234929262 2.903730048 3.376598451 3.644277831 2.685878466 3.344930974 3.071794462 Adipate -0.359623062 3.584287416 -0.273041581 0.22871625 0.024793127 -3.446063897 3.670807467 3.556967638 -0.368832697 0.017185361 3.881658204 3.568907117 -0.186475908 -0.339563108 -1.940913919 3.851362556 3.222788139 0.305141015 -0.191886575 3.844432017 -0.220209735 -3.145033901 -0.307299989 3.744802459 -2.241943914 3.147733307 -1.639883923 3.671370072 -3.747093893 3.669642453 -2.844003906 -2.54297391 Agmatine Sulfate 2.713713081 3.449964782 2.682745777 3.063314084 2.801379805 3.595447269 3.416100286 3.383360917 2.671947161 2.407422111 3.581630461 3.463900765 2.666298922 2.659890679 3.611333694 3.487302216 2.605155482 2.750571866 3.05857662 3.620473187 2.710473094 3.530571342 2.685020047 3.488506174 3.581860045 2.741247906 2.672536041 3.522046423 3.617952973 3.44239715 3.608566901 3.3086991 Alanylalanine 2.845954057 3.865189204 2.752901296 2.744879655 2.810162554 3.509482177 3.457957084 3.63381429 2.784802942 3.068132598 3.460763479 3.588913766 2.780836954 2.782954811 3.449446421 3.471279113 2.71028958 2.938564051 3.015517454 3.47927737 2.762787415 3.588114067 2.758495211 3.481356576 3.491200277 2.740196944 2.673394529 3.536133713 3.572092217 4.207974053 3.574554828 3.447453308 Allothreonine 1.303119898 1.992245762 1.320804133 1.201619936 1.242307546 2.900526074 1.683650241 1.960823747 1.2033346 0.703885626 2.703042531 2.394539926 1.221468791 1.352783296 2.754473181 2.218554757 1.378155506 0.735934842 2.187935322 2.679878199 1.364196617 2.485047253 0.833433449 1.886571361 1.072421687 1.701710791 1.305461187 2.471724031 2.87510102 0.899961987 2.362372101 2.54494278 Alpha-D-Glucose 1.706445599 1.355671283 1.419174885 2.171784377 3.244774416 3.171224414 0.959970101 0.534996652 1.039739403 0.279406225 0.41803727 1.136990505 1.724007768 1.557316232 1.694508956 0.264562116 0.808885103 -0.057971159 2.171838618 0.745049886 1.231911598 1.910961496 0.971534258 1.369961093 1.667062141 1.301269177 2.042073293 0.243058837 2.98152883 2.726491212 1.393458892 1.559477479 alpha-Lactose 1.917608612 4.194698981 2.531427651 2.218638608 3.76118988 3.873206262 4.137463005 3.949294281 3.09649363 2.310667225 4.198588843 3.806811983 2.745470178 1.616578616 4.082746298 4.207280195 2.949128257 3.342951282 3.248131439 4.108675058 2.518119033 4.121168652 2.906012264 4.102440133 4.193616833 4.361527213 3.422427024 4.342394063 3.952841896 4.067936534 4.195479394 3.880266769 alpha-Methylserine 2.77920799 3.013628354 2.914367655 2.472394953 2.47561291 3.365227932 3.318504429 2.930249654 2.862111387 1.572510884 3.059350131 2.96825396 2.716827212 2.496409059 3.574217164 2.863715256 2.884681378 2.788881873 2.771280457 3.388368605 2.449012464 2.874088874 2.809123431 3.056478426 3.549221883 2.738618583 2.652457826 2.942934598 3.208959251 3.150597267 3.340858439 3.468916377 Aminoadipate 4.746369965 5.034969994 4.273394164 4.815099734 4.76328647 6.026617171 4.631857714 4.751778372 4.214078094 3.112623281 4.734177096 4.973426339 4.261016383 4.350793276 4.68999962 4.802404227 4.988300929 4.415319248 5.728865685 4.555365609 4.341049037 5.401262067 4.036643538 4.717297106 4.883500784 4.284038473 4.199850891 4.535913368 5.714593158 5.374995278 5.075419174 4.831658669 Anthranilic acid 2.703673742 3.292428997 2.879165071 3.595125379 3.069521782 3.295191514 3.140925937 3.401870985 2.873840637 3.22674083 3.317375711 3.304923392 3.06640923 2.884610315 3.515868026 3.225378071 3.240844251 2.793178137 3.340587602 3.366844672 3.330721323 3.703784203 3.070214374 3.100662916 3.14024252 2.908480226 2.819628719 3.222946158 3.273777816 3.37326654 3.070816137 3.238388408 Arabitol 1.913981087 2.717249362 2.085656914 2.244657328 2.38897548 3.15702769 2.53975912 2.61640049 1.518190769 2.259612573 2.796791621 2.72037759 2.172155947 2.198706772 2.865607228 2.636254732 1.916539154 2.394933783 2.881958306 2.881796525 2.255290843 2.977230887 1.931492258 2.794084478 2.920312116 2.106405635 2.205329715 2.714267432 3.132512043 2.712530185 2.975462749 2.852640094 arachidonic acid 2.896952095 3.355748454 2.776554506 3.22203288 2.825939748 3.399815924 3.265755154 3.414617667 2.699738273 2.980450917 3.276960445 3.530888373 2.820918586 2.452422625 3.352704971 3.424667066 2.979660931 3.126713402 3.190080192 3.503020262 3.165261748 3.504679679 2.939181956 3.392365452 3.300090796 2.818567679 2.695082669 3.393254143 3.460372152 3.423770995 3.524145931 3.497213862 Asparagine 3.52011301 3.149568843 3.478077895 3.650949385 3.611117189 3.863139607 3.545305111 2.984246068 2.664982697 3.77353125 3.365136638 3.262059392 2.776968082 2.80315305 3.321513787 3.39035362 3.034862796 2.755916063 3.95576546 3.40986284 2.654533925 3.37462706 2.792870056 3.248167153 3.456652469 3.084121391 3.033403363 3.060063891 3.729969954 3.298749391 3.455603529 3.963386455 aspartic acid 3.185757687 3.809391335 3.110401088 3.474077881 3.13667733 4.542932456 3.720742812 4.080542241 2.803191668 2.21915146 4.753765086 4.497126708 2.836741581 2.797787024 4.29682476 4.642951867 3.035821176 3.170315756 3.773316414 4.470319142 2.875292089 3.87310984 3.190615776 4.61953901 4.397049058 3.239959324 2.919511581 4.2835547 4.690714115 3.891572987 4.363742683 4.204794787 Azelate 3.220407232 3.585883766 3.517134503 4.019696748 3.690038794 3.922141877 3.415029323 3.42871634 3.15907353 3.313049754 3.532928906 3.840848963 3.330866824 3.128208197 3.966173702 3.595157827 3.254128339 3.048026368 3.608605788 3.797975551 3.432879984 3.725489644 3.572423226 3.647585344 3.98920227 3.994372433 3.259605485 3.520077393 3.923080296 3.595932863 3.633287789 3.621628776 Benzoate 2.997442826 3.276379576 3.361646484 4.668664081 3.40291342 4.858225634 3.142646332 3.357891546 2.553166094 2.88872047 3.389199836 4.942027392 2.82766296 2.537016883 3.723984518 3.182773559 3.463247741 NA 3.05757873 3.294941684 2.946948498 3.884519807 3.01766976 3.226113984 3.435646565 4.307734938 2.414273387 3.244893575 4.905776338 3.139705054 3.356437534 3.15213368 beta alanine 2.815891029 3.386040785 2.703680013 2.758993144 2.879343541 3.655978999 3.483486777 3.345529117 2.709115261 2.484326215 3.675068572 3.430955529 2.714539298 2.745182713 3.611989508 3.568966859 2.656214861 2.973401583 3.380730942 3.606917432 2.78412597 3.568334059 2.746928906 3.570143759 3.598736083 2.75388302 2.727236522 3.576121217 3.651037789 3.384010719 3.644629308 3.326808097 beta-hydroxymyristic acid 3.057183933 3.650660031 3.057294283 3.045939026 3.063370551 3.682288823 3.654648012 3.63756384 3.03999905 3.271242952 3.770638622 3.677756369 3.083172631 3.034989755 3.68012112 3.707440174 2.993500334 3.085190092 3.145774299 3.681238074 3.084135786 3.716135651 3.033257964 3.709088229 3.741414016 3.037326946 3.031206085 3.670892379 3.768128674 3.752690856 3.757084981 3.657312545 Betaine 2.818179981 3.453242095 2.567302328 2.73221505 2.876201822 3.679206521 3.386432851 3.4232405 2.606029539 2.118566264 3.667509286 3.475755757 2.600304985 2.676247668 3.572220543 3.519304786 2.58629532 2.808389755 3.394817066 3.54462923 2.653643926 3.529117763 2.637009196 3.497647031 3.507194306 2.645837456 2.633786289 3.628142522 3.618422743 3.369447956 3.619344932 3.135196436 beta-Ketoadipic acid 3.144097664 2.086663018 3.163983844 3.209441258 3.17941193 3.435353169 3.362741543 3.116164279 2.750512369 3.155432766 3.280328338 2.744575527 3.074767812 3.041973784 2.943936625 2.334743649 3.036209568 2.713916695 2.744225069 3.341654659 3.076167719 2.970608607 2.70931362 3.265741426 2.960058468 2.97959995 3.0566137 3.228165994 3.102473685 3.17417103 3.008498933 3.008050096 beta-sitosterol 3.140507174 3.481085708 2.814144039 2.850241964 3.061039145 3.569031292 3.383687254 3.130965046 2.784748046 2.944021378 3.306065981 3.318602044 2.919553858 2.981947437 3.450005332 3.207233325 2.837806448 3.152970093 3.081079696 3.524966896 2.863044213 3.568597837 2.785374762 3.312909862 3.394240556 2.883888559 2.90186317 3.264521719 3.601484259 3.451128929 3.591491154 3.541344121 Bicine 3.093036577 3.79732043 2.975227923 2.800618803 3.04167481 3.696191947 3.757125709 3.714015582 2.9644616 3.142687717 3.839378878 3.74083566 2.9511289 3.040366815 3.732139078 3.805634829 2.941775481 3.122042259 3.141383072 3.769687914 2.90106872 3.769830174 2.935963861 3.799019699 3.799634725 3.028747186 3.002908156 3.777526377 3.79356267 3.83939361 3.848476027 3.694050054 bisphosphoglycerol 3.03998543 3.688846298 2.760150651 2.96957811 3.183316565 4.948512728 3.540057878 2.475753453 2.664357839 2.98248826 3.751698722 3.848248638 2.745396122 2.740930799 3.90659509 3.496627814 2.700992579 3.040913051 3.827485704 3.780988784 2.78574847 4.508470304 2.662918828 3.727518822 3.933653788 2.834711586 2.68318951 3.585968061 5.462487625 3.673504941 4.22170148 3.901104886 Cadaverine 2.479139083 3.16185779 2.238675004 2.359729628 2.72448013 3.545735907 2.884494709 2.706880703 2.562669127 1.901881021 2.893944639 3.39205481 2.644380667 2.071618464 3.158795559 2.973228583 2.035867547 1.694542361 2.989717463 3.238009607 1.779017034 2.904361604 2.690018345 3.011851525 3.342664053 2.403630545 2.120752983 2.681413654 3.104847891 2.696761146 2.799898109 2.911467074 Cellobiose 4.230168132 4.266352066 2.660803087 4.709023416 4.077493708 4.697731517 4.625178944 3.827585403 5.485602802 4.969433869 4.849229379 5.087780118 5.766753743 4.599840903 5.430197701 4.842779679 4.97797121 3.422567868 3.262863079 5.192889166 4.852114714 3.846291521 2.961833083 4.79090429 4.134391618 4.807918819 4.574779492 4.36489686 4.384328999 5.018291721 4.014230598 4.478132197 cerotinic aci 3.172074175 3.904674631 3.051708722 3.29734448 3.059709666 3.185455237 3.392113024 3.671176187 3.161309302 3.109652801 3.51978486 3.592881987 3.154237124 3.035426699 3.522154138 3.48158754 3.008658624 3.121361019 3.039829542 3.454288187 3.223172688 3.569620169 3.049403675 3.537648584 3.294097925 3.245858658 3.042205962 3.337351517 3.483638145 3.899714973 3.484497808 3.226817943 cholesterol 2.507539274 4.023219698 1.487425056 2.652469731 2.742171164 0.885365065 3.683595571 3.948872913 2.437037092 2.558808386 3.041767356 3.816479434 1.968491258 1.965317057 3.813038762 2.955540562 2.379660157 2.836970152 2.979684527 3.772845551 2.164783966 1.18639506 2.35368007 3.046373767 3.982430009 1.880404875 2.413040438 3.80464611 0.584335069 4.155477157 4.649742309 3.275227643 cis-gondoic acid 2.953214216 3.144700486 3.148653986 2.94059675 3.08220672 3.196707801 3.537124158 3.352437234 2.801638948 3.102621774 3.426856529 3.29591785 3.392922776 3.232065325 3.544892012 3.33542833 2.933663848 3.034695157 2.997723835 2.757925608 3.140390708 3.377992196 3.005532976 3.538630736 3.238848668 3.341371763 2.974177402 3.216205716 3.237157861 3.209264872 3.465890334 3.353261681 citraconic acid 1.168824636 2.166910935 1.879537414 1.532144345 1.107742267 2.239395666 1.023895311 2.08229628 1.076279314 0.353482327 1.817494523 2.716187045 1.157946922 0.950405207 1.927277715 1.768517289 1.354705577 0.807925138 1.505924158 1.678705825 0.94433395 1.692986981 1.449802414 1.451236127 1.813482288 2.339904412 1.277879115 2.005187187 2.120345274 1.952042057 NA 1.312852881 Citramalate 1.581385778 1.634155039 1.532407827 2.75799818 2.863716398 2.68209214 2.84494638 2.422458976 0.156486051 2.476086456 2.305326499 2.360205143 2.661841465 2.686901072 -0.144543945 2.436223314 1.772459761 1.475972099 2.699534486 2.883163596 1.681574629 2.782271599 2.70383691 2.420075045 3.55427259 2.737708271 2.66427898 1.975479516 1.976327423 3.228168784 2.491637107 3.40646343 citric acid 1.326823762 1.78513308 1.468458505 1.986949478 1.559171579 2.511009272 1.799621482 2.556797615 1.703931018 1.263708929 2.1298789 2.282672806 1.965019279 1.811497153 2.212456962 1.934665755 1.489076229 2.455769909 1.191353996 2.174049836 2.465999161 2.77609788 1.359654237 2.400491783 2.096175697 1.930323799 1.37608225 2.246780915 2.560022849 1.545706792 2.648115099 2.098042136 citrulline 1.187454258 0.962421722 1.628705026 0.421330443 1.218657203 1.075192761 0.974739857 0.934951876 -0.782789539 0.864868045 0.957262479 1.300925983 0.988397187 1.306037087 1.273790098 0.670570416 -0.481759544 0.791767741 2.284291136 1.07402152 0.895542574 1.457828035 1.761097533 1.205832549 0.966198199 0.120300448 -0.180729548 0.962303108 1.168819823 0.983171108 1.042006178 1.002148959 conduritol-beta-epoxide 2.969957154 3.439449833 2.732269915 3.028377619 2.998916766 3.303608359 2.685756407 3.286938619 2.322992474 2.640701189 2.997002218 3.619009417 2.384347916 2.477055409 3.36857257 3.048366692 2.677376574 2.404062849 2.934029348 3.313499868 2.501376259 2.968268972 2.685798322 3.188690659 3.321411723 3.136482465 2.643859544 3.051202729 3.301856705 3.250471906 2.719447613 3.030343632 Creatinine 2.919129192 3.041505793 2.73790739 3.143977835 2.985051868 3.252092931 2.95699464 3.277959725 2.306920214 2.208686614 3.233532437 3.755211918 2.562547385 2.590689272 3.587424302 3.138606714 2.080274147 2.599124377 2.070920017 3.4749835 2.632533411 2.896998618 2.760608762 3.390349788 3.508518626 3.0693354 2.794776774 3.258164203 3.827136131 2.517708134 3.292180635 3.138861419 cyclohexylamine 3.175012919 3.412095589 3.020127172 3.14328834 3.438571133 4.090595206 3.357609304 3.63071468 2.996255293 2.900545256 3.241549576 3.568809904 3.067740057 3.254409962 3.573106025 3.362356032 3.014446737 3.850683648 3.760677701 3.392607652 3.401444099 4.632321149 2.936471208 3.452268877 3.606694017 3.177446832 3.07630979 3.368938587 4.775570789 3.513369 3.866838914 3.591165295 Cyclopentanone 3.971230651 4.219221436 2.775092742 3.154309552 2.853011298 3.439947052 4.210933518 4.01851687 2.530746793 2.542162823 4.204162988 3.717482281 3.122394125 3.318531676 2.966784297 3.437991595 3.583835809 2.723383639 2.598138694 3.009433549 2.467854422 3.515555327 2.846197018 3.273438995 3.096744156 3.239759076 3.564268538 3.325452857 4.108746096 3.922128107 2.977493999 3.10776981 Cysteamine 2.883615042 3.84091326 2.977117637 3.185343176 3.35008741 3.543976632 3.542430838 4.280288519 3.112000988 3.29093459 3.604633739 1.287323952 2.982940381 3.14896642 4.287133478 NA 3.053513605 2.855576802 3.100813927 1.033809649 3.073543568 3.448173599 0.769428504 3.444708523 3.576152164 3.191196982 3.086730193 3.564754914 3.448530764 4.092999795 3.414378969 3.421050395 Cysteine 3.444019008 3.687250149 3.092033084 3.51081797 3.195746045 4.180411169 3.298793527 4.016007501 2.720676717 1.751950894 4.181248689 4.297767239 2.9251114 3.123029685 4.186067617 3.490544049 3.074140138 3.005760395 3.320470901 4.063639634 2.993896326 3.623109013 3.153649936 4.013070109 3.918783078 3.571794739 3.079708295 4.175004979 4.475433342 3.468763997 3.846001864 3.680279297 Cytidine monophosphate 2.54026207 3.076100094 2.699696989 2.192201396 2.929890807 3.251146294 2.714692661 3.12565684 3.559585714 2.785435973 3.060798778 3.08856021 3.319785714 3.095710916 3.415195681 2.970613015 2.235264129 2.46614908 2.780063205 2.956262812 2.149426194 3.049511455 2.387265563 3.433016649 3.172548786 3.251410759 2.961505488 3.475431154 3.162455369 3.023208721 3.310967702 3.211851233 D-(-)-Arabinose 2.665575963 3.123550212 2.612252296 2.62351102 2.680293839 3.068194009 2.955571601 2.827138706 2.568746015 2.786998561 3.045031745 3.003281818 2.604733011 2.642428385 2.96920837 3.038864251 2.563316489 2.662271543 2.763297961 2.816667335 2.603846742 3.026847948 2.595200093 3.011927993 2.980533881 2.590832504 2.559772092 3.075670295 3.135416324 3.159442474 3.028747721 2.81891589 D-(+)-Allose 3.098673417 3.042290871 3.382494405 3.524046133 3.425709684 3.798302942 3.75985974 2.772672891 3.347874617 3.600219119 3.176747141 3.744396749 3.012438076 3.332689461 3.681971608 2.982905598 3.128459418 3.202206099 3.220302208 3.514224408 3.042172084 3.349552031 3.423776331 3.292128903 3.677345228 3.809500957 3.333162526 3.477791966 3.764642641 3.197436979 2.94502839 3.167522287 D-(+)-Fucose 2.467631478 3.163410258 1.692185312 2.463285085 2.233607477 3.215432247 2.942128126 3.035048026 3.478884253 2.973000392 2.990120225 3.231429804 3.512578059 2.15152252 2.890535794 3.068950805 1.977751127 2.315426841 2.739933981 3.111084948 2.027575038 3.180038423 3.504772286 3.114539866 3.014516931 2.30883802 2.056760607 2.898002788 3.252444148 3.179012517 3.142345256 4.740562708 D-(+)-Galactosamine 3.152809746 3.009054046 2.667319784 2.585728525 3.123519946 3.088091145 NA 2.740771095 2.950613856 3.646223307 3.08126103 2.910347134 2.739257741 2.908518807 2.992238905 3.172363168 3.498947497 2.982185993 3.201064171 3.073537536 2.657223602 3.129486096 2.998127659 3.008040364 2.993033861 3.242921679 3.052957543 3.059240084 3.183989251 3.065241544 3.437755017 NA D-(+)-Galactose 3.399956063 3.898863091 3.364504963 3.431307551 3.388282032 3.957041307 3.375345554 3.478283118 2.950547281 3.118257638 3.705602846 3.895175582 3.224183141 3.569824519 4.19668675 3.682423776 3.111689732 2.899918391 3.609100557 3.890376434 3.356491515 3.252049011 3.150533759 3.589513401 3.808497263 3.434994671 3.014247945 2.823853982 3.686823686 3.692615489 3.234990746 3.531629097 D-(+)-Mannose 3.854704939 4.534827603 3.830958665 3.88911128 3.8336859 4.660611128 4.03935366 4.106817277 3.351278302 3.521839992 4.27363805 4.521358603 3.583812026 4.0100058 4.918041181 4.249684119 3.47056096 3.27627409 4.1991296 4.544281743 3.734262864 3.675397027 3.535473382 4.198452413 4.455663345 3.834228044 3.373571095 3.774437598 4.295006901 4.324645543 3.772647491 4.156942601 D-(+)-Trehalose 1.846663961 2.405177134 0.522746955 2.017931681 0.875354825 2.580533746 1.260078536 2.37272322 1.875076747 0.633878504 2.511799089 1.40063885 1.943483035 1.816997914 1.45785417 2.46077419 0.687959349 1.990888443 1.143726657 2.540373878 1.965685749 1.110137886 1.909443978 2.428498119 2.572945901 1.848978395 0.660684196 2.444837429 2.578758208 2.480026245 2.587257443 0.895464313 D-(+)-Xylose 2.129099153 2.145369503 -0.428212134 -1.632332116 2.332116139 2.430533331 1.606663144 1.806770017 0.173847858 -1.030272125 1.812874747 2.309242706 -0.729242129 3.985049459 1.993459326 1.776683325 0.474877853 1.37796784 1.701175463 2.081907984 -1.331302121 2.416412175 -0.127182138 1.818438457 1.984905276 1.076937845 0.775907849 1.734074966 2.212461728 2.273632274 1.709778039 1.92476113 D,L-alpha,epsilon-Diaminopimelic acid 2.618033168 3.292364895 2.508457661 2.689818764 2.674350479 3.843482883 3.477682864 3.385359755 2.553753773 2.726232267 3.659684393 3.422794634 2.541197342 2.503801844 3.691379886 3.590189057 2.454588501 2.804299916 3.295825607 3.689070415 2.68262451 3.735603176 2.612867334 3.596719965 3.705313265 2.562365196 2.467961978 3.511333319 3.85698803 3.455542166 3.813077268 3.813818295 d6 cholesterol 2.517493706 3.650630074 2.251225604 2.250781304 2.672233697 3.88723361 3.811946146 3.714881021 2.29767607 2.374034323 3.842356772 3.711495405 2.234554816 2.384115538 3.808190986 3.865759562 2.24029736 2.806967021 3.052568909 3.794830843 2.243823139 3.935268785 2.230331547 3.766899704 3.922614017 2.266968097 2.313172004 3.755445973 3.947571458 3.623550542 4.053944334 3.772108325 D-Alanine 2.158077972 3.19684743 3.292829585 2.829160136 2.489427004 2.81225623 2.488395904 2.58849439 2.088156585 2.87201844 2.710157431 2.932008071 2.862794563 2.360348629 3.025867292 2.644115078 2.652609158 1.669116951 2.161733557 2.953272973 2.687775305 2.562692647 3.271646849 2.631827869 2.624374873 2.832759697 2.588109254 2.741947988 2.935089428 3.108533293 2.542485996 2.593570407 D-Arabinose 5-phosphate NA 3.134783605 NA NA 1.9878444 2.267615963 3.217268012 3.331835581 NA NA 2.978913534 3.302036508 NA 2.07727122 2.968156653 3.133458047 NA 1.955851653 2.02033388 2.951636005 1.948389583 3.228812356 NA 3.106440456 2.903923419 2.265681357 2.027347453 3.22859887 2.763499897 3.224845225 3.079016525 3.015553562 Deoxyguanosine 3.011197524 2.981104393 3.013990365 3.036732071 3.025312627 2.974930376 3.02343314 2.952742607 3.048604502 3.204845217 2.970138258 2.971405472 3.043419368 3.007343741 3.048004552 2.989057964 3.011018507 3.01325011 3.055704513 3.03576953 3.017768976 3.049756057 3.043045353 2.98174828 3.045614444 2.999367556 2.986122407 3.04247328 3.044170098 3.001662014 3.111436552 2.857656318 deoxypentitol 4.984587046 4.599478694 5.208087387 5.452886133 5.091764659 4.704992469 4.850543565 4.307395953 4.088712499 5.902241373 4.589430667 4.60301469 4.609490009 4.660074174 4.257987289 4.648318012 4.412271117 4.040896541 4.584435256 4.343595213 5.074085582 4.954268487 4.481802219 4.419316815 4.43135302 4.947739259 4.950518098 4.265214337 4.270730483 4.879839045 4.285201967 4.511643479 Deoxyribose 3.517970193 2.237877504 3.329746239 4.156504065 3.373948987 2.484578829 3.358424516 3.122693223 3.279417206 3.138041696 3.657110994 1.981017808 3.412562812 3.265091427 2.479633252 3.44968673 3.460632736 3.526747472 3.841426408 2.43323557 3.821478523 3.625691199 3.408357718 3.583549688 NA 3.219138288 3.181692942 3.361330768 3.715169661 1.783551943 3.6769522 3.170068464 D-Fructose 6-phosphate 2.925172249 3.471594688 2.646989541 2.458448253 3.111885263 3.551838513 3.736986404 3.50856077 2.73133049 2.763231498 3.651810818 3.520916883 2.676593715 2.90966417 3.74051619 3.669482273 2.692696845 3.119437205 3.226974865 3.696372997 2.54664768 3.666759079 2.594520303 3.626726673 3.760228786 2.67810441 2.690176872 3.584744238 3.673284861 3.48860955 3.839150022 3.567497429 Diethanolamine 3.306211722 3.673373261 3.22780661 3.406608633 3.462720018 3.962793237 3.392000984 4.227591389 3.47369209 2.915494796 3.655017679 4.197450238 3.576122565 3.602526048 4.351526968 3.561926814 3.437696396 3.894425095 3.621815492 4.02106446 3.890834887 4.128908722 3.733427632 3.935557593 3.930316734 3.984749992 3.573050344 4.063282943 4.443561064 3.685828217 3.992563875 3.632081393 dihydrocholesterol 3.055542644 3.557010998 2.963549867 3.150574253 2.970011874 3.487167939 3.402467134 3.661659065 3.062454784 3.036464031 3.467195624 3.44214256 3.036062523 2.784397978 3.526527978 3.424909482 2.983486186 3.187281923 3.050593749 3.530102397 2.98749502 3.472190606 3.014324608 3.224886947 3.35744467 3.002134087 3.116371077 3.518469893 3.5142858 3.532057268 3.493139982 3.376730452 Dihydrouracil 2.690580395 3.033929889 2.618494855 2.744955337 2.803774797 3.43727113 3.246207959 3.019734421 2.611907956 2.688794653 3.423159027 3.112493345 2.644356157 2.659582141 3.397238408 3.302355466 2.551155318 3.022142194 3.436006439 3.377834251 2.737485686 3.377758982 2.708019853 3.305283685 3.35268495 2.659146589 2.62721443 3.265823404 3.453578576 3.076066488 3.440123513 3.151439981 dithiothreitol 2.72329942 3.007507268 2.684799502 2.842674873 2.77115464 3.396849161 3.043949816 3.004046892 2.382711513 2.785149762 3.196515157 3.060861168 2.468726098 2.537867159 3.135867169 3.054864634 2.494778677 2.641071677 3.083388271 3.309412787 2.454829946 3.183624369 2.471100756 3.162554868 3.270948604 2.706845867 2.485563765 3.036939545 3.378497653 3.108552948 3.196774249 3.030778204 DL-2,3-Diaminopropionic acid 3.609750357 3.517486619 4.11763243 0.732682499 3.415873542 3.41060111 3.473343299 3.505251354 -0.471437484 3.790288664 3.560696278 3.539229802 3.789185284 3.996129803 3.484604825 3.570489533 -0.170407488 1.640982344 3.176220704 3.50636005 3.365045295 3.481690508 5.643898688 3.539651908 3.525190153 0.431652503 0.130622507 3.532138623 3.518036123 3.542149376 3.493875841 3.359294887 DL-3,4-Dihydroxymandelic acid 2.951897969 3.339217541 2.902666541 2.957104816 3.010854382 3.299557431 3.272693633 3.330600014 2.927660052 3.20209107 3.379926937 3.368807073 2.961722314 2.944809497 3.292184739 3.356633276 2.881632892 2.984135277 3.052017747 3.306477082 2.969324824 3.334060627 2.943811962 3.339383636 3.335534972 2.926778266 2.886864261 3.333931205 3.375410921 3.367386081 3.351891065 3.187863077 DL-6,8-Thioctic acid 3.120499481 3.477635264 3.150278179 3.145884449 3.155212632 3.663327342 3.615813614 3.359627204 3.190861794 2.968370181 3.541939411 3.43796703 3.047276528 3.058020888 3.726230887 3.513842708 3.609650208 3.355370087 3.79514936 3.732837178 3.110179166 3.557216551 3.117236289 3.61996437 3.710675536 3.108852734 3.146460278 3.490355458 3.568656511 3.501860515 3.613312769 3.467219731 DL-Cystathionine 3.102423025 3.309813453 2.998032184 2.971969956 3.103136612 3.237808726 3.625667227 3.762307642 2.79007639 3.046143333 2.963704235 3.125429198 2.893517298 3.039889236 3.742494431 2.947889641 3.027208612 2.733100137 2.977631051 3.83703829 2.664011283 3.298446766 2.954595482 3.577483083 4.029234119 3.061123769 2.682264819 2.883321863 3.304562052 3.793638239 3.551341418 3.53931446 DL-Dihydrolipoic acid 3.144946462 4.156412588 3.195241237 3.018670593 3.376259912 3.790931458 3.811855534 4.272855794 2.727717066 3.133021395 4.068650403 4.236025617 3.133754307 3.389534692 3.579647385 4.134202935 3.025573144 2.888830423 3.190189821 3.708812601 3.047983567 3.725146512 3.252571407 3.857139411 3.685095693 3.216761825 3.501743693 4.248774588 4.260242429 4.064246338 3.548491543 3.614097384 DL-Glyceraldehyde 2.072852326 0.666179578 2.064418915 2.962064419 2.113081614 2.113511897 2.188669062 0.365149582 2.597747053 2.760633004 2.908797679 0.064119586 2.602877845 3.055103805 1.904017333 3.374126872 1.705711475 2.733607186 3.760475436 2.26339138 0.967209573 2.086381703 2.640039528 2.548111743 2.609603905 1.646005038 2.858328784 -0.236910409 3.510451695 3.843646501 2.384313543 2.626168424 DL-Pyroglutamic acid 2.427708211 3.222109376 2.339123389 2.747055618 2.688142639 3.167328157 2.876610727 2.746832781 2.700976528 3.031663142 2.976534274 2.944975096 2.958024056 2.425006472 3.025446904 2.885756366 2.672034961 2.319175544 2.805624536 3.148514842 2.822971872 3.261813851 2.96113335 2.753112445 3.354219764 2.804236238 2.892749038 2.61557117 3.168546757 3.333649747 3.186426317 2.87299047 DL-threo-beta-Methylaspartic acid 2.906747468 3.332986768 2.826786453 2.875633968 2.962459867 3.698536094 3.540728753 3.368675436 2.790808537 2.891004525 3.653926561 3.397851451 2.808077415 2.833135287 3.653632401 3.578931436 2.770043035 3.102762159 3.351391361 3.643626659 2.872039851 3.647981499 2.883828364 3.562397344 3.609418687 2.850488573 2.805762149 3.51760834 3.650355052 3.415707854 3.691668595 3.446623368 docosahexaenoic acid 2.905168947 3.514311508 NA 2.599604087 3.359559447 3.120448725 3.956216352 3.657665813 NA 2.640626534 3.489365699 4.019050655 2.628991314 NA 3.10421521 3.632184232 2.846563627 3.111450128 NA 3.947035281 3.01980763 3.592842682 3.234857502 3.425657362 3.302309871 3.030689474 NA 4.13664687 3.956469468 4.111708106 3.405354448 3.909908867 Dopamine 3.079460783 3.624186032 2.85225495 2.977870965 3.263199198 3.819267474 3.40980493 3.535579384 2.811860264 2.618330596 3.476344894 3.63826848 2.837701297 2.965133769 3.589412734 3.398077384 2.860859313 3.018847846 3.182740361 3.706428444 2.82866401 3.622781785 2.841462793 3.568783011 3.758180367 3.13597833 2.998229307 3.41863103 3.859062281 3.507102088 3.618836441 3.434089793 D-Ornithine 1.650355167 1.742831158 1.808328556 1.831452164 1.695023741 2.527544573 1.891853677 2.422646096 1.534231378 1.110075416 2.100848383 2.789378047 1.627969033 1.503235585 2.780177744 2.144137656 1.650389656 1.553343928 2.010272068 2.659255915 1.619228385 2.561763267 1.913898384 2.265511878 2.480960832 2.236106181 1.657627265 2.540679285 2.867535193 1.660399485 2.331678995 2.065871247 D-Ribose 5-phosphate 3.520451305 3.584703117 3.067398018 2.441218869 3.392730759 3.374337044 2.130074739 3.600417933 3.487288857 2.770209963 3.624608877 3.558208731 2.877388144 2.798753325 3.619458041 3.589553561 3.539024123 3.211229342 2.914138165 2.267314604 2.616295988 3.42719492 2.127580241 NA 3.541530446 2.76689081 3.862718002 1.800718059 3.523499395 3.587925927 3.492663639 2.841687593 D-Ribulose 1,5-diphosphate 2.792665502 3.773584382 1.882251176 2.390846127 2.114734273 2.405377069 3.848122484 3.819335019 2.941172811 2.146502158 3.736005191 2.70982809 2.783046502 2.205582112 3.020824219 3.871381028 2.17298586 2.96291491 2.127120239 2.26228703 NA 3.639652545 2.010660111 3.709073621 3.612014293 2.566105466 1.796972661 3.91694265 2.363170583 4.001884177 3.673518883 2.423548028 D-Ribulose-5-phosphate 3.489152685 3.457495525 3.010902372 3.133629397 3.629097125 3.831786516 3.543028136 3.469615113 3.23448069 3.235535377 3.539810685 3.529323341 3.267326214 3.278885278 3.70155405 3.619770917 3.228424688 3.3758176 3.328736777 3.637583941 3.18498546 3.752634755 3.16067016 3.600139708 3.620177702 3.248222797 3.221986477 3.545787436 3.932553392 3.348608402 3.773608452 3.28960442 D-Threitol 2.928432896 3.403013302 5.084778741 5.412054675 5.146746397 4.192505423 2.583578754 3.033742436 3.947224629 5.792509597 3.591539733 3.612503926 1.882808233 1.952223402 2.961573454 2.13511936 4.330750848 1.787446774 2.576963343 3.370582485 1.129259688 3.067555987 4.346668446 2.899698814 3.430320444 4.861187882 2.515909037 2.404186115 3.879780267 3.768861951 2.398298016 3.128929626 D-Xylulose 2.908963576 3.220966338 2.992292976 2.764648096 2.679123065 3.157399609 3.172476169 3.431198239 2.903733624 3.033157463 3.201385115 3.176379334 2.972958258 2.910965267 3.246712598 3.131780229 3.000059544 2.992090223 2.578752476 3.237465859 2.969487303 3.027475043 2.943023243 3.266207586 3.163346655 2.98739192 3.157883239 3.210900115 3.156774666 3.322278543 3.042472403 3.056947322 elaidic acid 3.126614592 3.441857478 3.021096896 3.29694531 3.097975908 3.028851993 2.314981075 2.687595693 2.979105044 3.01323943 3.386703202 3.493178778 3.403457806 3.280954612 3.1526366 3.577287073 3.194960809 2.85743565 2.87326653 3.26822366 3.409891741 2.989239601 3.171375648 3.225354893 3.06996509 3.307061695 3.002810987 3.387215558 2.972436433 3.256655767 2.802846921 2.929907343 Eserine 2.672925774 3.880463947 2.582728165 2.647964565 2.806440424 4.071744028 3.917390709 3.696715414 2.564613304 2.778867627 3.940402259 3.706250728 2.541651984 2.643670968 4.239425742 3.941700074 5.170373888 2.977021568 3.387189461 4.211108837 2.545666358 4.184361771 2.642995918 3.967158506 4.111388328 4.923398094 2.562621031 4.016520262 4.181292927 3.876850665 4.298788991 4.094435723 Estradiol-17-Alpha 2.770065755 3.291650176 3.910985745 2.537546177 2.129055948 3.271066184 3.114105204 3.494026279 2.50823869 3.602732871 2.991136415 4.484585768 3.664854941 4.050697795 3.115274356 3.123060303 3.541247225 3.261884747 2.420350197 4.477476477 2.519914705 2.818073512 2.476759379 3.024527533 3.328673677 2.493860211 3.011540421 2.646862825 3.011117985 2.99846445 2.832998449 3.083721306 Ethanolamine 2.775604723 3.421126508 2.733283483 2.893489208 2.839142402 3.825467401 4.054514947 3.367685102 2.717672448 2.449003879 3.841804631 3.370036314 2.763303153 2.744225237 1.197685027 3.65619489 1.498715022 2.892306311 3.236349296 4.662002256 2.816485341 3.917600188 2.729645658 3.91009651 4.967167067 2.737022071 2.707163453 3.545919602 3.760594959 3.509890286 4.211832471 4.1262765 Ethanolamine phosphate 4.903093538 5.941267296 4.654549948 5.140969676 4.994842154 6.31349577 5.279569025 5.656956245 4.225828351 4.226164047 5.695029773 6.099581745 4.477282591 4.577923634 6.087270848 5.396356913 4.731932468 4.397465896 5.258933639 5.902200666 4.593318636 5.781596741 4.592642304 5.786444491 5.972545787 5.151552302 4.632023736 5.459007409 6.356853227 5.356415291 5.681598801 5.741191453 Ethyl-3-Ureidopropionate 3.519445252 2.878043434 3.326947779 4.152077837 3.37657434 3.551035956 3.348682007 3.121522386 3.278003229 3.135878043 3.658671501 3.252221579 3.410065256 3.265241124 3.578744072 3.450275172 3.458405991 3.528979351 3.846352145 3.659385648 3.815510411 3.626269807 3.406697896 3.583129218 3.641422914 3.218473196 3.180244795 3.362763086 3.720979962 3.125324698 3.680287757 3.159507453 Ethylmalonate 2.694185667 3.048459698 2.875697055 3.356065345 2.961169126 3.26973278 3.459757318 4.419423951 3.504410531 2.477666865 3.825166159 4.321447148 3.472376 3.567056954 4.582987162 3.65015507 3.051945469 3.792222655 3.025519326 4.159850298 4.190028445 4.387152482 3.235165437 4.243625349 3.944541056 3.559896837 3.313010632 4.344219403 4.613700616 3.097459626 4.25711313 3.751167608 formononetin 2.253253381 3.387475377 NA NA NA 4.113326256 2.990517164 3.274818817 NA NA 3.078817655 3.41690032 NA NA 3.762070442 3.203673047 NA NA 2.88264112 3.522161391 NA 5.465173444 NA 2.979847183 3.97036265 NA NA 3.219178426 3.718271384 3.355888578 1.952223385 4.64508288 Fructose bisphosphate 4.767046787 5.449932939 5.02843571 4.947809585 5.117240772 6.122232104 4.866635957 4.755609481 3.446664635 4.45949184 5.544743797 5.90858864 3.685605457 3.968039434 5.532551459 4.96169272 4.452381131 3.742552794 5.117720615 5.521491145 3.393112558 4.473812578 4.382377913 4.951966101 5.374688094 4.325449823 3.833841891 4.834062592 5.204359641 5.246199785 4.718082858 5.517095552 fructose-1-phosphate NA 2.739026843 NA 3.639784806 3.670293263 3.401365069 2.977471477 3.995820192 3.20608141 3.716606302 3.821454479 3.864387282 NA 3.177419206 4.690662757 3.227810509 2.968728682 NA 3.015829754 4.213389886 NA 2.704069041 3.630766579 3.313420525 2.909503085 3.449902071 3.000230805 3.038749199 3.008827352 2.310429691 2.200790507 2.364444097 Fructose-6-phosphate 1.254278237 3.46806869 0.748112031 1.93334548 0.917370835 -1.587997418 3.296876956 4.821518659 -0.082847439 1.088982398 2.506540103 4.808809894 0.249811804 2.695714655 4.172395969 3.3489314 0.648458993 1.563150575 1.39019716 2.272051739 1.474960794 -1.286967422 0.535765142 4.793287335 -0.383877435 1.369957404 2.580318885 3.364465219 -1.889027413 5.006762745 -0.985937426 -0.684907431 Fucose 2.51991134 3.019867107 NA 2.421529477 2.907920279 2.883543152 2.482577742 2.754655927 2.191017203 2.700888402 2.658126084 2.743322662 2.69632498 2.942276418 2.892313682 2.490129938 2.708445949 2.717969983 3.051532904 2.907973716 2.562960054 2.670773962 2.597836124 2.675309474 2.887269726 2.917505042 NA 2.649290563 2.940981538 3.334425661 2.748137875 1.584758276 Fumarate 2.914649565 3.5959021 2.590533169 2.665747852 3.174751786 4.055059382 2.845688587 3.4131007 2.832010666 3.156398327 3.336543638 3.615330819 2.690645006 3.050441358 3.679191817 3.167305468 2.308198999 3.202973531 4.007248718 3.60015807 2.880233202 3.487143237 3.156407255 3.176415028 3.530649866 3.211581542 2.843454981 3.409732355 4.188082594 3.484715864 3.426164163 3.272425581 GABA 2.650897069 2.906812303 2.690526604 2.835455977 2.830387259 3.130493185 2.359553432 2.681774634 2.200286555 1.48212412 2.93045246 2.951234313 2.288762898 2.413067656 3.231951674 2.77617887 2.360171371 2.292808848 3.009840023 3.017694003 2.442816988 2.638011248 2.667344079 2.72737244 2.847141116 2.651507359 2.339846956 2.684920495 3.222765783 2.685360451 2.692291726 2.497119445 Galactarate 2.802110763 3.210983798 2.591328417 2.813569762 2.892086726 3.225214929 2.418767475 3.06195653 2.119420293 3.221747837 3.150259264 3.308655588 2.260201341 2.353504966 3.125153029 2.874694248 2.481342156 2.447928193 2.904595115 2.979471025 2.210949587 2.658635123 2.427558049 2.90035531 3.066240637 2.945330226 2.540116957 2.645033817 3.215605473 4.023106633 2.68927651 2.950660209 Galactitol 0.863230721 1.33293493 -2.187548288 -3.39166827 1.034043762 1.450994327 0.866851492 0.745163209 -1.585488296 -2.789608279 0.837804963 1.274295958 -2.488578283 0.946869365 1.875937382 0.626451754 -1.284458301 -0.381368314 0.350589059 1.780796824 -3.090638275 1.033528954 -1.886518292 0.920817595 1.557577336 -0.682398309 -0.983428305 0.56480001 1.002925253 1.662070965 0.71417707 1.13296613 galactose-6-phosphate 3.84808401 4.307752326 3.2906586 3.624911865 3.162812573 4.851900682 4.601257643 3.79292465 3.427384689 2.939592647 4.373514867 4.236080797 3.292375955 3.511036689 4.934255985 4.447353247 3.20148071 2.959453455 3.799659847 4.87252461 3.468698623 4.395682388 3.356889139 4.460310529 5.196963131 3.452897201 3.06748053 3.879435098 4.472841026 3.984365624 4.538073301 4.85609711 Galacturnonate 1.222176205 2.370955069 2.26247015 2.001834364 2.028919047 2.609518806 1.409640608 1.944981891 0.863307308 1.415238134 2.026883525 2.520120607 1.576643009 1.634914165 2.092845539 1.749821656 1.588699423 0.772706567 1.472328238 2.230064336 1.391101778 1.816224807 1.889063307 1.897070062 1.905599364 1.875692284 1.499781627 1.833521025 2.372125641 2.526593942 1.564430869 1.689546821 gamma-Linolenic acid 1.926405464 2.698925398 2.859629762 2.952579845 2.885720404 3.53115721 3.292249578 3.251849712 2.863672609 2.614774566 3.465371459 3.271943294 2.982199112 2.080929493 3.538521544 3.413247006 2.762742087 2.915963666 3.133117349 3.57417189 2.896863867 2.939676761 2.895054982 3.48592307 3.499986434 2.814072536 2.846683679 3.390597913 3.57888571 2.390802221 3.5222187 3.335089873 Gentistic acid 3.258856454 3.493704422 3.844863135 3.871037895 3.369092896 3.519422161 3.468211557 3.557340348 3.754172446 3.972034259 3.647148802 3.727405284 3.839421963 3.315281109 2.941367544 3.515935153 3.759055319 2.8861955 3.102818836 3.709772143 3.695903662 3.535040132 3.935955801 3.643296695 3.650203491 3.727515036 3.558147435 3.556943453 3.652048836 3.460322887 3.600902022 3.441574362 Gluconolactone 2.377812368 2.99917686 1.954895261 2.565965701 2.49101486 3.09626481 2.985954894 3.238101099 2.028478884 2.03038682 3.092981238 3.274441412 2.259414716 2.227663123 2.892051665 2.860890617 2.283039435 2.599794427 2.690836648 2.882965181 2.214848796 3.204839096 2.168791213 3.053286567 2.856989645 2.13334482 2.07054125 3.085145065 3.425148165 3.147074223 3.088217525 2.789168206 Glucosaminate 2.808639601 1.386123521 2.779561352 0.463187455 0.365533076 3.162888071 3.002343517 2.940205432 2.678501346 2.954315456 1.272362838 2.965352329 2.741115289 2.711981556 3.125447452 1.597387319 2.699394233 2.850454415 3.107651393 3.027505237 1.26659322 3.063130841 2.69676707 1.416615613 2.00564263 1.026816231 2.625923552 2.8858877 1.914502771 3.026051141 3.130307782 2.263322255 Glucose-1-phosphate 3.914925819 4.448146115 2.495649372 2.427633746 3.828154583 2.972140132 3.301279094 4.350120143 3.798964471 3.800703401 4.406520619 4.253898799 3.697202118 3.498000251 5.184994708 4.277581747 2.352916821 2.144738616 4.061347096 3.362651002 3.85361677 4.611328734 3.919507104 4.480215341 4.966315463 2.361528902 2.6016376 4.318620871 2.757036582 3.011757648 3.259684472 4.799373864 Glucose-6-phosphate 4.25750075 3.644251354 1.252381122 5.362495621 4.61611482 4.485760301 3.107389733 3.037800786 1.854441114 0.650321131 3.879359932 4.217260297 0.951351127 3.675640921 3.874094151 3.111131562 5.798671679 2.155471109 4.221321919 2.934459859 2.992270115 2.867395573 1.553411118 3.262202959 3.699068794 4.524013175 4.305097629 3.154355342 3.761561369 3.401718938 3.000032138 3.852279326 Glucuronate 3.681583506 4.254535292 3.627051331 3.898734924 3.711189897 4.217368297 3.773671871 4.083580548 3.294414252 3.458705254 3.912382063 4.330285233 3.189826236 3.587110453 4.382956391 4.036092152 3.775422095 3.12336119 3.659065901 4.081546928 3.515361627 4.028823324 3.433953565 4.014654847 4.196046319 3.728691213 3.444397336 3.830749715 4.15235421 3.910914387 3.704109623 4.023393978 glutamic acid 3.10890625 3.725072874 2.759043855 3.250616331 2.993314734 4.615042835 3.270176101 4.000724341 2.471136225 1.358617132 4.337737987 4.349453949 2.379884513 2.679176894 4.422491495 4.285639982 2.80283781 2.678669127 3.789911348 4.265114302 2.522804004 3.869347402 2.964791145 4.26659111 4.322142266 3.149577003 2.524339754 3.93535332 4.819359034 3.719668364 3.945461665 4.152594307 Glutamine 2.472107564 3.732483258 2.864350598 2.6314652 2.584844962 3.968759454 3.701802131 3.751896034 2.716683413 3.436865738 3.597489082 3.542557277 2.825013091 3.018348381 3.790704397 3.619357949 2.754739655 3.352644033 3.390277408 3.701808236 2.797403485 4.019851119 2.752951054 2.764146077 3.855830227 3.052059993 2.832572662 3.513838224 3.931787105 3.832409553 3.920970391 4.225580831 glutaric acid 2.819487215 3.563869003 2.648837502 2.686957765 2.845983335 3.664895369 3.494400076 3.540441889 2.728921779 2.36532305 3.668800077 3.560228903 2.67930445 2.723805401 3.616778322 3.581245075 2.573490226 2.850851309 3.00963237 3.616156813 2.754684738 3.5272928 2.683149699 3.611601138 3.58004222 2.702510934 2.686264474 3.63539953 3.615668449 3.473165692 3.697061387 3.058804783 Glutarylcarnitine 4.574477724 3.469181821 3.976237141 4.777180023 4.462015472 3.939581545 4.270836027 3.537298579 2.575705713 4.519782803 3.684357721 3.886316581 3.055689294 3.380190424 3.605111413 4.112429091 3.253664038 2.695870026 3.637602801 3.588675427 3.859355023 4.941596112 3.000946665 3.742966709 3.430910794 3.857716626 3.554195262 3.33129862 3.498716659 3.67588597 3.710311667 3.798108202 Glyceraldehyde-3-phosphate 2.138148298 3.079884822 1.757754555 2.315794472 2.766898833 -0.489217952 4.060748633 3.902120449 1.005800941 1.828588254 4.120565025 3.421868125 2.063129403 1.809359004 4.317267323 4.138995251 0.71490203 1.371289088 1.866982035 4.057202032 2.253132332 -0.188187957 2.053905135 3.919555275 5.375488263 2.035639652 1.820878199 4.302974887 -0.790247948 4.008851302 0.112842039 0.413872035 Glycerate NA 3.37488708 2.235657074 NA 2.72224732 NA 3.582262728 NA NA 2.502977312 3.072652215 NA NA 2.437260405 2.907329022 3.299045937 NA NA 2.518998909 2.754671166 2.28028424 NA NA NA 2.694548475 2.425829906 NA 3.858961464 NA 3.642692039 NA NA Glycerol-2-phosphate 2.720303221 3.526301247 2.553806488 2.761976204 3.031473277 3.122336666 2.652897338 3.901578725 2.518777489 2.823506802 4.02822705 4.143160522 3.310400078 2.842895179 2.978961111 3.23595893 2.715410839 3.173933968 3.813126818 2.861575101 2.921382683 3.219333649 2.882839455 2.915925781 3.10697424 2.539202319 2.558915349 3.339236262 3.7551556 3.899024487 2.765639197 2.942738292 Glycerol-3-phosphate 4.731458176 5.742904514 6.216117714 5.911765185 5.331496545 5.556151461 4.72026975 5.245539229 5.380824918 5.468140975 5.058581318 5.91553574 5.671498535 4.824063327 5.717271294 5.317267378 5.532309676 3.895924577 4.989813316 5.533669625 5.263938924 5.251601721 6.217556013 5.312538986 5.535145103 6.087162197 5.380981322 5.233612498 5.564275085 5.916359729 5.011851741 5.268484705 glycerol-alpha-phosphate 4.533936454 5.000355717 3.927520539 4.861922968 5.348809486 5.543764129 3.739537333 3.134549527 3.960847173 3.429610829 3.548006413 4.747301914 3.994502463 2.936787698 6.167189307 3.747840849 3.453023772 3.950671266 3.994205362 5.644818372 4.295701666 5.22682904 4.128351868 4.94369528 4.584036846 5.533038319 4.288615827 3.580564266 6.454465144 3.258966039 5.156130531 5.227394992 Glycine 3.099561395 3.263410475 3.065436641 2.753338374 3.09775774 3.286163019 3.213479411 3.280155947 2.749851674 2.406241766 3.584868601 3.388845321 2.742207431 2.691723277 3.263946855 3.540799923 2.63701676 3.07217617 3.300850673 3.318373491 3.183011367 3.156637538 3.144007545 3.38031875 3.214739349 3.106910023 3.116038353 3.561504845 3.294842106 3.194241208 3.255330158 2.801255855 Gly-Gly 3.661669217 3.553282827 3.372996438 3.845074307 3.451320183 3.734988055 3.479732103 3.628618407 3.268057372 2.409136343 3.724013316 3.788349264 3.257656362 3.311083254 3.613260159 3.658950988 3.703247804 3.330807047 4.015504741 3.608525719 3.540005694 3.51904489 3.329625914 3.577797121 3.527749694 3.408141568 3.253261051 3.712972098 3.649915933 3.572175003 3.602453174 3.230022887 Harmaline 2.479139083 3.162442721 2.238675004 2.359729628 2.72448013 3.544141914 2.884494709 2.706880703 2.562669127 1.901881021 2.893944639 3.391113806 2.644380667 2.071618464 3.158795559 2.973228583 2.035867547 1.694542361 2.989376269 3.238009607 1.779017034 2.904943304 2.690018345 3.011851525 3.342664053 2.403630545 2.120752983 2.681413654 3.104847891 2.696761146 2.799898109 2.911097304 heptadecanoic acid 3.049752757 3.501795908 3.128426485 3.406458471 3.23496476 3.542722904 2.784302736 3.062800531 3.092009403 3.333373082 3.647148802 3.727405284 3.145793485 3.02059288 2.943385465 3.515935153 3.158179711 2.811807952 3.105699713 3.709772143 3.136812931 3.559829224 3.232287938 3.643296695 3.659013078 3.274163151 3.027644109 3.555831757 3.667838419 3.460322887 3.622721944 2.796679378 histidine 2.69409901 3.679133404 2.554896737 2.856170086 3.009727723 3.640010037 3.235494757 3.612971406 2.621725076 2.880136341 3.673188568 3.613163586 2.881920479 1.150122446 3.704935833 3.544957083 3.044644761 2.894038653 3.491073523 3.580396038 2.867448412 4.033345234 2.761287112 3.34716506 3.453462208 2.758015796 2.643836247 3.528355855 3.8458774 3.655342412 3.531018008 3.561923715 Homogentisic acid 4.362191742 3.598217434 4.188232384 3.410229506 4.335044859 4.462322587 3.426056052 3.675875705 2.932773014 2.933399669 3.588434709 4.48188924 3.032922863 3.157642562 3.613623771 3.467238189 4.196014678 3.293246365 4.446287009 3.64519442 3.013746069 3.606706866 3.158081204 3.585908966 3.746108081 3.828624392 3.237363709 3.337730075 4.478121052 3.781091034 3.484304888 3.638911454 homoserine 2.801905368 3.408675474 2.690428739 2.794483745 2.890509839 3.647718319 3.483286521 3.396667415 2.650070394 2.725301823 3.580491732 3.444900013 2.680553964 2.717054801 3.58341633 3.570645325 2.633718801 3.000474295 3.342464861 3.569924282 2.721751609 3.608457299 2.675973639 3.553724613 3.563517923 2.685662469 2.664225479 3.538447291 3.623206006 3.442839721 3.613889555 3.441103462 HydroxyButyric acid 3.018390654 3.330803491 3.112651569 3.107912845 3.00466417 3.510946713 3.404179834 3.312797536 3.022288266 2.462525817 3.467207409 3.363570898 3.050672399 2.993179953 3.492378979 3.454678818 2.996389266 3.028709639 3.265148319 3.480550656 3.089494637 3.437979514 3.026237372 3.40880098 3.496309853 3.100684856 3.033378981 3.41706976 3.451592977 3.358009178 3.507403673 3.235273065 hypoxanthine 3.498852063 2.514763799 3.973775915 4.722685926 3.892849071 4.486358985 3.106127865 3.841236846 3.325100719 2.90519793 3.76336786 5.129140046 3.869031807 3.419375608 5.019592175 3.665759876 3.865429112 2.360225463 3.72558161 4.941076295 3.349465951 3.876936256 4.054120916 4.057459436 4.822771262 4.442400148 3.876970727 3.935239362 5.276496877 2.911879041 4.053605682 4.31959052 ibuprofen 2.408406463 2.382488514 2.398174969 2.392300381 2.100530138 2.309148844 2.696000965 2.278418817 2.133547997 2.198151952 2.277315984 2.311573934 2.262576025 2.209513441 2.705128531 2.419807177 2.496786894 1.829753607 2.64194263 2.782421185 2.325806164 2.538295129 1.878742785 2.257037552 2.481173839 2.219029912 2.365391686 2.400026886 2.007007394 2.438751795 2.471721724 2.518657939 Indole-3-acetaldehyde 0.189582466 1.560760214 0.169891335 0.914687246 0.396865866 1.626118931 0.236600018 1.33304848 -0.912100154 NA 0.941448366 2.200614942 -0.200976228 -0.278077253 1.441568853 0.701848456 -0.181980361 NA 0.129801911 1.395741896 -0.769192635 0.89637138 0.18629535 0.726752775 1.22692136 0.754461874 -0.729597044 1.014332136 1.792285808 1.512183674 0.882111193 0.59823882 Indole-3-acetate 0.004321476 0.96834997 0.370110955 0.37905893 NA 1.490612917 NA NA -0.055631754 -0.038879525 1.506618522 1.2547486 NA NA 3.167213629 1.143850353 0.295436457 NA NA 1.723306557 -0.10620275 1.211066021 NA 0.871756162 2.140806558 0.710459286 0.019263351 NA 1.413015405 0.969657699 1.028358802 1.650202485 Indole-3-carboxyaldehyde 4.763014524 5.330450242 4.889122914 5.287222506 4.22233209 5.771917443 5.517244717 5.423169207 4.879389993 4.574001688 5.61035138 5.478627523 4.892485774 4.679570693 5.511319798 5.483727779 5.229085258 5.095973581 5.802175633 5.540719027 5.193025292 5.56148681 4.82812608 5.462886576 5.672221209 4.757108455 4.753230791 5.176906872 5.302346763 5.886791354 5.542747846 5.78438515 Indoleacetic acid 4.362166942 3.772940481 4.233334022 4.692222509 3.891205765 5.086145198 4.214049886 4.885965748 5.035678965 3.476829792 4.958624657 4.698213367 4.754908043 4.085023332 5.056790369 4.550810324 5.806728877 5.201728269 6.498163119 4.881631477 4.516809844 4.095285098 4.782946464 4.953353358 4.944411794 4.548278412 4.108195209 4.664908653 5.005036463 4.327932634 5.195384371 5.242952582 Indoxyl sulfate 3.122222201 3.042908042 3.112089954 2.362017281 3.15827338 3.860466991 4.033016588 2.86893166 2.339772204 2.716447385 0.85802043 3.198802906 3.248484472 3.075425807 3.654652037 1.159050425 1.460080421 3.200830957 3.174240582 3.756099941 2.418993166 4.532143948 2.594265828 0.556990434 3.545379047 2.923307941 3.096764243 3.385590854 3.814338334 2.752476861 3.543349159 3.845949381 Inosine 0.587112251 1.42588709 1.035340334 0.58894409 0.667002343 1.36586436 1.305426078 1.37375801 0.479587983 0.660632641 1.448678312 1.381719056 0.498180494 0.578584104 1.400260345 1.435580235 0.537578477 0.686350773 0.767508346 1.397141851 0.530195076 1.347731288 0.515515301 1.346949466 1.39399446 0.590791964 0.525893914 1.331782295 1.435047756 1.424607733 1.310907353 1.224217165 inosine-5'-monophosphate 2.408805271 3.29204338 2.478818601 2.454470319 2.426560536 3.253941516 2.779190869 3.331964415 1.801093346 2.546052684 3.768592633 3.304953298 2.534720169 2.02542276 3.269218564 3.740787156 2.50776296 2.69043539 3.139465021 3.27458738 2.4074858 3.124609258 2.568641733 3.574074609 3.221172402 2.407682112 2.365905681 3.60675061 3.353344303 2.965836904 3.549064244 3.087800554 Isocitrate 0.985819801 1.751709979 1.127242839 1.640291918 1.002194802 2.635260361 1.811243382 2.611522594 1.333021664 0.863046887 2.090895225 2.266395786 1.537254842 1.402022709 2.472876659 1.94386725 1.126752447 2.181109726 0.511739859 2.346121479 2.11471535 2.89105932 0.998386503 2.441777636 2.20296309 1.672756065 0.984794629 2.313355511 2.682538236 1.703899383 2.724985151 2.153341965 Isoguvacine 2.923148574 2.757387689 3.047352479 3.035929633 2.864238308 2.447437618 2.675998698 2.633980381 2.989860907 0.456904673 2.665620556 2.762552791 2.994454613 2.955324867 2.661075223 2.713204134 3.041165157 2.456432639 2.7859107 2.552245132 3.022074333 2.625509127 2.822108063 2.639366058 2.737318798 2.899933489 2.955016922 2.796034627 2.733487135 2.860907374 2.810024622 2.076008799 Isoleucine 1.992837303 2.201599199 2.487360016 2.399584314 2.005577197 2.290445009 1.424070115 2.030411588 2.097891115 0.323094137 2.083495037 2.451253507 2.270268505 1.852444701 2.260007754 1.85669092 1.686839034 1.082319304 1.893208553 2.151941312 1.592232778 1.752175409 2.321607286 1.760353924 2.14743312 2.585986569 2.291888166 2.252239406 2.260012041 1.97998006 1.811926507 1.475005278 isopentadecanoic acid 2.842324921 2.976791104 2.847737599 2.933672967 2.904451231 3.028789088 2.997659225 2.921573393 2.858483395 3.136582908 2.971033657 2.968102643 2.879765893 2.826852453 3.044509439 2.963525353 2.789742993 2.871533764 3.095513929 3.032538045 2.872908263 3.034593931 2.871513986 2.99097383 3.038450328 2.813155629 2.764303847 2.96286874 3.04488752 3.027597794 3.063047549 2.844278064 Isopentenyladenosine 2.698252999 3.904975354 3.23332939 3.525058257 3.311053956 3.923604478 3.887386451 2.892468846 2.990738825 2.926790368 3.96736612 3.856186669 3.085465475 3.012767255 3.864603164 3.57715489 2.483647889 3.098719271 3.239396675 4.028189254 3.231987804 3.649175923 2.620302337 3.96044956 3.955952929 2.848092161 2.714486708 3.505738952 3.582750375 3.863571973 3.782619061 3.769414656 Ketoisoleucine 2.355658598 3.331239183 2.793112977 2.608302783 2.596139352 3.183035739 3.32924104 3.242749658 2.540506547 2.124675296 3.285565569 3.391453502 2.195400374 2.508567016 3.255268546 3.380040242 2.608075586 2.184386953 2.164051432 3.393697183 2.48963438 3.32756288 2.545609408 3.127065164 3.434389853 2.466075152 2.273370986 3.305428563 3.567578827 3.480266103 3.632679126 2.912166953 kynurenine 2.855178928 3.583427778 2.951958434 3.035145424 2.906348525 3.64630453 3.521709193 3.60948604 2.934537325 3.01931187 3.646814204 3.602234076 3.04224753 2.841022476 3.603407317 3.601784473 2.877433076 2.946201523 3.036150459 3.613648908 3.013919252 3.616822891 2.942486315 3.589989349 3.601414207 3.040790565 3.001455948 3.561298402 3.580990119 3.67759231 3.580736333 3.572155015 L-(-)-Malic acid 2.83627622 3.336667904 2.947208646 2.960995584 2.848036485 3.232762711 3.268407826 3.361932338 2.918014366 2.019430174 3.396286589 3.374060422 3.000898911 2.87622861 3.396226436 3.385922289 2.795796995 3.037105559 3.023655685 3.346805772 3.045560534 3.038811668 2.901391036 3.368717971 3.317161563 2.930883916 2.878157782 3.491895251 3.386633868 3.390402155 3.380581857 2.862314225 L-(-)-Phenylalanine 2.762389453 3.364878796 2.101752923 2.512106728 2.666756548 0.191141944 3.680380231 4.137176178 2.325272415 1.395261927 4.024586417 4.199043978 2.023519883 2.401055799 4.644428765 3.897926894 2.46330561 3.2431356 3.691820903 4.400980501 2.319349143 0.49217194 2.412921835 4.285224427 4.821599576 2.562725905 2.237808391 4.127200454 -0.109888051 3.577682583 0.793201936 1.094231931 L-(-)-Proline 2.652648418 3.118788068 2.574540261 2.567996807 2.709207195 3.332832475 3.17322602 3.144959051 2.596204331 2.60221314 3.22809601 3.139460902 2.554407627 2.591414926 3.323279638 3.158921479 2.516685275 2.907561141 3.013593706 3.205328427 2.626740813 3.47154771 2.576990933 3.217102315 3.247598464 2.672261256 2.579703716 3.133414081 3.310846416 3.174606212 3.293274531 3.271818702 L-(+)-Lysine 2.973261804 3.059285658 0.785209363 5.404292537 2.951658405 2.988045689 3.167573155 3.251743203 1.387269354 0.183149372 2.747743296 3.045129562 0.484179367 3.096922915 3.514261773 2.840527434 1.68829935 2.797485998 2.591389337 3.074957011 -0.117880624 2.754079081 1.086239359 3.209207578 3.130523481 2.290359341 1.989329346 3.045540942 2.603577683 3.469386186 2.916633743 2.975896577 L-2-Aminobutyric acid 1.043423045 2.807240611 4.512683843 1.851632311 1.904125098 2.35156798 5.023150869 2.438705124 1.676626005 2.948584837 2.731674316 2.973016868 1.158659754 4.387909554 2.890256691 2.862564566 4.327480474 4.608391049 2.159658459 2.813606345 4.413652975 5.085353604 1.748105918 2.421723328 2.216415868 2.016848841 1.353964295 2.407271076 2.638253674 2.76344734 2.666005555 4.644917739 Lactose 2.610353949 3.548048393 3.312514741 3.013782773 3.018355945 3.237907371 3.30590991 3.702108171 2.972352694 3.186896438 3.431899346 3.266250248 3.203575883 3.047761088 3.072142921 3.623620341 3.135940677 2.787513873 2.919129852 3.156887557 2.999516949 2.962971572 3.145781605 3.257805583 3.170367518 3.2029941 3.147991156 3.681806735 3.253827434 3.369590935 2.815221426 3.016393444 L-Ascorbic acid 3.588653774 2.288854605 2.673669573 3.140337315 2.961075738 0.482674631 3.731766675 2.579995348 2.655038299 3.190991054 2.719503838 3.071951022 2.736774138 2.65863965 1.987824609 3.309727032 2.575036433 3.205950672 3.750911631 3.477806173 2.897848352 0.783704626 2.680156588 2.939841747 1.686794613 NA 2.604832173 2.437902447 0.181644635 3.10576072 1.084734622 1.385764618 L-Asparagine 3.25229137 2.904311861 3.524581174 3.238938934 3.198003382 3.20380192 3.176812326 2.964696586 3.493987454 2.61404405 3.16834415 2.997946814 3.373920486 3.339324183 3.242937153 3.081136089 3.41270689 3.131831374 3.330696313 2.345376092 3.249623693 3.227834385 3.492078492 2.294204046 3.185199926 3.521042661 3.509368733 3.076319439 3.182050393 3.13800041 2.39439485 2.66000078 L-Aspartic acid 2.651181925 2.315358063 2.152024822 2.602364273 2.65664536 2.830882258 2.400176486 2.828499441 2.779013875 2.469104207 2.840039387 3.005625999 2.679317987 2.756346774 2.915961484 2.552632286 2.030793917 2.169666063 1.876354717 2.862372659 2.065795421 2.510314917 2.663047365 3.060233063 2.880780547 2.195114647 2.123661794 3.043716551 2.935063987 2.398939219 3.031707559 3.025237651 Lauric acid 1.370018979 2.303834102 1.452933747 1.712629099 2.225346462 3.250345311 2.336882584 2.778168402 1.468753973 1.70559592 2.725400799 2.612634928 1.334693864 1.900216482 3.172948303 2.000594836 1.352152068 1.071680912 2.565080827 2.872994521 1.623388476 2.803914898 1.943760626 2.236058174 2.250175697 1.755399595 1.592539071 2.214689961 2.756969474 2.51183282 2.440011052 2.509989881 Lauroylcarnitine 3.440823357 3.492087643 3.539890572 3.896673555 3.598448249 3.81431218 3.679541022 3.390597491 2.801321379 4.248086292 3.701053212 3.514227238 3.073298946 3.141011169 3.593221414 3.645771819 3.063491129 2.945981435 3.541768938 3.634834203 3.459916295 3.799992259 2.951698742 3.622981839 3.691717974 3.360042647 3.301581927 3.487113629 3.715344835 3.703289531 3.689899593 3.59521755 L-DOPA 0.856111579 NA 0.097535418 1.325771445 1.176315015 -1.708644556 2.508640313 3.535336406 0.891160795 0.674624914 3.865571956 3.865148355 2.321349654 NA -0.203494577 2.772774572 0.943194487 1.498475726 2.080158824 3.497369851 NA -1.40761456 0.423106556 3.16024543 -0.504524573 1.100233245 0.930162048 2.905187578 -2.009674551 3.982202228 -1.106584564 -0.805554569 Leucine 2.459772468 2.926346861 2.383002222 2.838730112 3.20107051 2.791971705 2.754519282 2.529017009 2.635581949 3.140660978 2.566753974 3.057364372 2.338856503 2.241745403 2.812745156 3.356416987 2.451683864 2.113257589 2.633560365 2.513607829 3.211082914 2.72268977 2.411376356 2.670776806 3.153182134 2.754299708 3.131344768 3.301002043 3.029526318 3.026526734 2.589782354 2.942086815 levoglucosan 1.916385379 -0.559827459 -0.926126141 -0.668189973 -0.829364797 -3.314890396 2.883060472 -0.131665212 -1.114077023 -1.508710422 2.808923067 0.035006352 -1.011882844 -1.494951397 -1.809740418 0.294840527 -1.137870648 -0.526369028 -0.197314217 3.606588015 -0.740862934 -3.013860401 1.950250525 0.517368711 -2.110770414 -1.377991774 -0.976205007 2.564981023 -3.615920392 -0.623276724 -2.712830405 -2.411800409 L-Glucose 2.590654884 2.276440348 2.277278659 2.489282045 2.256965848 3.289611662 2.503904661 2.829020339 2.317836345 3.630559374 2.949452489 3.367792185 2.492679075 2.946476195 2.685495075 3.103988872 2.125750359 1.999783164 1.910044403 3.081443425 2.379443855 2.728062558 2.716047753 2.83751482 2.889585382 2.366692864 2.355895091 2.899094176 3.389382333 2.674158569 2.998149442 2.927879752 L-Glutamic acid 1.992574642 2.203354706 2.487280249 2.399796151 2.00536055 2.290329411 1.422991595 2.030620901 2.097630406 0.38353925 2.082892423 2.450783492 2.270218823 1.852130988 2.258046093 1.856394259 1.686537059 1.082127416 1.893010773 2.14939421 1.592360407 1.751491836 2.321403659 1.759479344 2.14651693 2.586606364 2.291560273 2.253506079 2.26059 1.980070986 1.81104245 1.474725891 L-Glutamine 2.847424108 3.71038957 2.605614742 2.666149402 2.894211916 3.810861177 3.604623323 3.735993558 2.685585954 2.158781931 3.895959336 3.734699774 2.658750454 2.756672136 3.788860471 3.768279199 2.599882061 2.896409093 3.251488449 3.766563822 2.643796357 3.646794408 2.678522864 3.759843755 3.70328164 2.693417548 2.658399836 3.895083337 3.764428616 3.600227247 3.789238261 3.327484166 L-Glutathione 2.037065794 2.436917646 -1.179850864 -2.383970847 3.871542 2.974765005 3.253471611 3.946948844 -0.577790873 -1.781910856 3.607444504 3.700970218 -1.48088086 3.422165414 5.026215024 2.980245932 -0.276760877 0.62632911 2.817091048 4.494864853 -2.082940851 2.392305057 -0.878820869 3.227636362 2.65877768 0.325299114 0.024269118 2.631907252 2.531670522 1.720570725 2.13286227 2.342301755 L-Gulonolactone 2.494423846 2.708809211 -0.341184139 -1.545304122 2.45092434 3.22818667 2.15899295 2.430422169 0.260875852 -0.94324413 2.197092121 2.898557326 -0.642214135 2.404559487 2.663862409 2.336574087 0.561905848 1.464995835 2.135693253 2.770862226 -1.244274126 2.704680901 -0.040154143 2.500917154 2.651151056 1.163965839 0.862935844 2.39817744 2.931888413 2.751310795 2.270750598 2.368210248 Linoleic acid 1.908050049 3.408098184 2.939545851 2.992407666 2.923290223 3.422693296 3.388125064 3.365154376 2.923958779 2.937090223 3.439158282 2.555583969 2.987364991 2.875688867 3.520205604 3.465419335 2.912879796 1.769062478 2.013565755 3.549939699 2.177356597 2.421864063 2.969662107 3.36695506 3.484025158 2.972931595 2.925398471 3.400720363 3.464708294 2.461339142 2.349057064 3.38563764 linoleic acid methyl ester 4.13760769 3.866739547 3.541732435 3.302251021 3.645734951 3.734374725 3.898323279 2.966499625 3.961062713 4.086494048 3.280926137 3.374133199 2.431848576 4.171395298 3.451738447 2.983722787 NA 2.57906986 3.526514544 3.292852033 2.894819158 2.907171108 4.031074428 3.262850508 4.124428116 4.099313509 4.036602303 2.146771794 3.359903908 4.017616699 3.54828695 3.36081903 Linolenic acid 2.870198325 3.359694812 2.924329116 3.060880122 2.935646193 3.570071407 3.396910183 3.295045982 2.941231469 2.977305287 3.526510723 3.326563565 2.983469555 2.893778675 3.567704772 3.430403075 2.874612909 2.986600514 3.211771822 3.582477754 3.062595199 3.567855631 2.993179602 3.46112837 3.57607355 2.954482502 2.914047491 3.409208137 3.611321169 3.469831874 3.602240552 3.42256439 L-Leucine 2.896762193 3.565021111 2.793722404 2.832334305 2.955432678 3.80662712 3.654441273 3.55971868 2.780440434 2.894938148 3.82420043 3.620446796 2.800256976 2.818492322 3.838873537 3.712172595 2.730230593 3.059033276 3.371874186 3.791364444 2.838745391 3.77942891 2.8034886 3.730348005 3.785783363 2.840821583 2.801495375 3.723777028 3.768907962 3.607624515 3.806788395 3.55331568 L-Methionine sulfone 4.246796258 5.907126718 7.85383863 8.630363291 7.43051881 6.24971662 6.696580869 5.728113939 4.209569635 8.452214986 5.994776444 6.232040308 6.984783352 6.599588114 5.786360565 6.412935724 6.857441286 5.215048545 6.237841246 5.738965552 7.830623293 7.304527928 6.801297663 6.069991623 5.817726956 7.313236345 7.102339879 5.600731566 5.787540137 6.138734425 5.927932662 6.149429798 L-Ornithine 1.650363038 1.734920061 1.808265967 1.831254365 1.695031597 2.527550019 1.891861727 2.422656159 1.534199746 1.109830158 2.100858742 2.788286329 1.627884953 1.503241796 2.780184047 2.14104195 1.650369302 1.553350643 2.010277318 2.659263129 1.619080429 2.562849423 1.913852915 2.265521015 2.480966917 2.235458529 1.657616124 2.540690759 2.86754033 1.660407914 2.331684803 2.061614503 L-Prolinamide 3.499520413 3.674414749 3.10653276 2.948574549 2.645580991 3.755762952 3.781240402 3.776184421 2.425780472 3.507874591 4.142833155 3.951132029 2.189681369 2.43214638 3.078803215 3.664665051 3.401092892 2.201364614 4.180646736 3.245584427 2.470070122 3.354859185 2.291386987 3.564563582 3.595755378 2.742651465 2.642858307 3.255062287 3.182928301 3.762036557 3.640875768 3.22613499 L-Serine 2.128871946 3.059865847 2.048604291 2.302668265 2.362193283 3.768598061 2.819997046 3.080395982 1.92260925 1.01078557 3.556919779 3.432355329 1.968420327 1.959601978 3.708948881 3.253165098 2.010079035 2.543743701 3.060377281 3.51174038 1.987912135 3.238375468 2.244224984 3.330019521 3.667358957 2.392637612 2.017364606 3.208279316 3.650746135 2.860461427 3.29004865 3.213413869 L-Theanine 2.664972346 3.409832212 2.559738163 2.78789051 3.071638298 3.274369218 2.864596498 3.770226433 2.661675658 2.872758461 3.972512262 3.982132344 3.175074406 2.896538529 3.096336008 3.171518869 2.848021542 2.862087886 3.540682732 2.931217207 2.922976213 3.241317093 2.983258695 2.902943082 2.998792566 2.663581856 2.676396889 3.396371014 3.576201201 3.696617837 2.735377088 2.901898744 L-Valine 1.928052783 2.43245086 2.020283762 1.93911201 1.913554354 2.626442072 2.046396284 2.404552232 1.664621106 1.027429067 2.367132429 2.796002509 1.721454864 1.637148365 2.623689796 2.393316387 1.688330856 1.332576679 1.95902944 2.488343646 1.62622045 2.258543211 1.960481965 2.246727287 2.49474549 2.334707478 1.852138394 2.461090611 2.546712317 2.339094387 2.126127587 1.996575365 Lysine 1.804046509 2.272529032 2.026573336 2.118150959 3.631389817 4.045723725 2.196421134 2.610742432 1.731602625 2.301858097 2.421669915 2.400399092 1.865098385 1.565975293 2.758004626 2.42154107 1.754745891 1.753160984 1.878148071 2.528954025 1.989417685 2.435876706 1.812220668 2.406856264 2.479680568 2.199361648 1.88098572 2.401793124 2.738888706 2.228119123 2.355437474 2.189033404 lyxose 2.900741071 3.425978028 2.929989782 2.975709249 2.978358945 3.691504346 3.54771818 3.388296011 2.838435893 1.789444548 3.577701275 3.38927741 2.836297371 2.870236949 3.673239001 3.549970767 2.785930805 3.031638069 3.218814812 3.692378532 2.904121611 3.74040139 2.876299563 3.571419246 3.711812984 2.837671936 2.841992931 3.482535352 3.706607316 3.53841953 3.693609637 3.633521699 Malate 3.098337422 4.77890935 5.441344503 5.922656053 4.975700762 5.468300005 4.613970272 5.532662315 5.481789804 3.827213519 5.292041329 3.489988025 5.343550784 4.905713055 3.224549097 4.869087771 5.81784711 5.253908684 NA 5.042351768 5.568270623 4.904042688 5.417364435 5.1456031 3.091303696 5.282640181 NA 5.179636699 3.314613802 3.512264166 5.280121468 3.876796438 maleic acid 1.694482295 2.322667297 2.89636288 1.906865681 1.810980175 2.673839837 2.432567697 2.182361741 2.748649532 3.36584734 NA 2.470232956 -0.188438341 1.77528852 2.636466376 2.614914559 1.901972316 2.713007763 1.805973304 2.550232052 2.834811418 2.251699348 2.729428983 2.635443553 2.443773575 1.831933554 2.713131368 2.904302302 2.480069065 2.317614782 2.371005741 1.725737981 Malonate 1.070405946 1.748319779 0.804691922 0.696325172 0.999718956 1.399819359 1.944860861 1.886613629 1.206053619 0.915284277 2.494998145 2.318863316 1.118450587 0.228245787 1.673243382 2.604232583 0.274563614 0.953243833 0.893070012 1.689175544 1.161519102 1.734261106 0.605519756 1.690942881 1.308347505 0.976712822 1.101807874 2.785946796 1.283792593 1.834222851 1.900091632 1.475909981 Malonic acid 2.758926983 3.189157335 2.665012044 3.199712277 2.947425952 0.658539792 2.73471629 2.891017599 2.57657181 0.959569787 2.915414731 2.966584223 2.666914953 2.647384002 3.154474162 2.799793459 1.085898972 1.373749908 1.958725885 2.945555315 2.919962381 3.471417432 2.686005787 2.743132775 3.10694742 2.606747403 2.540730748 2.891732132 0.357509796 3.638199777 3.486414876 2.948947691 Maltose 2.867376655 3.367097448 2.791953853 2.89374091 2.987231553 3.485068955 3.452277267 3.405113134 2.873459882 3.095892179 3.476537493 3.395865668 2.879112313 2.843217345 3.50589369 3.441553041 2.792266849 2.967553142 3.195342836 3.505786052 2.888643589 3.511339374 2.906143796 3.415086302 3.529640399 2.855428095 2.804439378 3.420687004 3.479774869 3.39660192 3.531144005 3.347467667 Maltotriose 2.606997328 3.547970557 3.305144002 3.012512903 3.016285482 3.238301035 3.306373431 3.70200141 3.180546905 3.246770746 3.432193793 3.266279673 3.197674026 3.042864232 3.180455582 3.623763098 3.124572123 2.78641338 2.91870783 3.157381515 2.996799682 2.964858282 3.142809015 3.258206732 3.170883538 3.19541169 3.139441126 3.681726602 3.254071196 3.369551339 3.035332612 3.016916608 Melibiose 1.855691068 2.371778074 2.651064653 2.315057682 2.324127745 2.871252446 1.703682254 2.082534888 1.684065656 2.212950596 2.147464741 2.722246855 2.03098469 1.966262003 2.278378564 1.965585885 2.232330964 1.256923961 1.888522822 2.426429918 1.880207197 2.180105281 2.42272715 2.076670508 2.155219067 2.345675823 1.908088202 1.961264066 2.632365274 2.540715496 1.822331849 2.01081941 Menaquinone 2.973184576 3.694658181 2.692927829 2.474716929 3.159712163 3.767069587 3.966864558 3.740528266 2.767755553 2.793817152 3.886748338 3.739105938 2.711642026 2.962143503 3.964812755 3.907629977 2.718254847 3.177349459 3.275439081 3.916034211 2.577883304 3.881522975 2.630356711 3.859287215 3.973494781 2.725274977 2.740229526 3.808828 3.880708601 3.716725763 4.044998346 3.794971533 meso-Erythritol 2.576735733 3.126594112 2.520181948 2.530619684 2.138756149 3.414204993 3.318810591 3.283448653 2.665008411 2.586044026 3.187976147 1.620082355 2.665840652 2.83114621 2.578922511 3.081011765 2.247921188 2.743674493 2.920107912 3.335340334 2.61244668 3.330396729 2.738231705 2.517787418 3.260648657 2.244745666 2.763604617 3.284678899 3.263619718 3.290714067 3.142699894 3.042612992 Meso-tartarate 3.531362051 3.869587301 3.316406012 3.488325207 3.39913889 4.184851764 3.609571678 3.640203392 2.77949502 3.135331733 3.795556153 3.999594682 3.014819638 3.292202791 4.252467278 3.771376732 3.191668169 2.696358884 3.399308656 4.366069829 2.824560819 3.427990055 3.296349159 3.517592259 4.057344505 3.50381274 3.215933262 3.435108307 4.10746477 3.767619169 3.47210911 3.900007735 methionine 1.695190656 2.33324943 1.655039551 1.799460234 1.554648876 3.003002453 1.997541167 2.538850362 1.160378272 1.332899442 5.106680922 2.933955555 1.236632094 1.414952806 2.852204263 2.577194509 1.348906927 1.401077888 2.004034808 2.767836128 1.166375406 2.276938542 1.701014037 2.464745585 2.746997941 1.896090909 1.331770157 2.716560668 2.985848009 2.286901087 2.356648571 2.300367221 Methyl jasmonate 2.533883025 2.985474204 2.333712615 2.816307756 2.864969253 2.768460595 2.382424277 3.097801306 1.953756401 2.450653102 2.87748711 3.280219899 2.236606664 2.36560485 3.147861879 2.774761651 2.405578918 1.807968598 3.024695758 2.902045199 2.179598136 2.427803307 2.605716349 2.660693707 2.804891102 2.806662857 2.470456929 2.498462128 2.937784709 3.043605495 2.061484234 2.384439499 Methyl-4-aminobutyrate 2.721696922 NA 1.879762344 2.870853124 2.689457817 NA 4.136029398 NA NA 1.026539429 NA NA 2.023648475 2.164960632 NA 3.699185329 2.619297428 2.22815544 2.581715618 NA 2.255737033 4.066514194 1.481687184 NA 4.326446461 1.972014284 1.88218386 NA NA 3.547417458 4.717048893 2.37196291 Methylglutarate 2.773647714 3.316161816 2.671461687 2.744812014 2.755948152 3.644824081 3.429355539 3.296034437 2.678391036 2.992661385 3.595392659 3.370736553 2.667459696 2.696043029 1.941682193 3.467611808 2.47221779 2.784492392 3.361149472 3.603211128 2.75583169 3.572345518 2.700668582 3.528631834 3.607459685 2.719816672 2.539231537 3.549544731 3.686012689 3.309593483 3.649810307 3.277093894 methylhexose 2.432131497 2.718105515 2.831599891 3.448062745 2.354936355 NA 3.588733711 2.969287696 2.724440475 3.059731731 1.616359564 3.121241955 2.90691882 2.458509538 2.845499096 3.326031408 2.693207333 2.25203704 2.569398462 4.114238433 3.203336295 3.458096688 2.710999667 3.598622041 3.933383728 2.605809362 2.560718598 3.120602156 3.513034911 2.804549096 3.520420934 3.385645686 Methylmalonate 2.623360521 2.702707718 2.717207542 2.752929646 2.684980525 2.664948828 2.745843407 2.993270979 2.548193389 3.210355292 3.04702587 2.914104166 2.612427658 2.546935571 2.819620262 2.90683103 2.551571432 2.645733481 3.083756485 2.605944919 2.723638609 2.723240628 2.538278144 2.868441303 2.683816197 2.621194643 2.520707048 3.070773164 2.972393045 2.807297739 2.748080103 1.857044192 Methylsuccinic acid 3.613093159 3.458527412 3.286185976 2.559790654 3.295637508 3.715690501 3.551728908 3.446569556 3.119905048 3.209168661 3.749181836 3.529799531 3.164203302 3.174160874 3.602151209 3.717688481 3.571951347 3.312400606 3.927164981 3.672457094 3.378033893 3.714039304 3.137505096 3.619683131 3.620313771 3.324956345 3.252050611 3.542832178 3.753647919 2.853676907 3.70579811 3.535236776 methyltetrahydrophenanthrenone 3.358332169 1.94761898 3.303386694 3.830872452 3.540518796 2.297109558 2.626643217 NA 1.970053971 3.76607911 7.151328495 2.352010201 2.075094724 3.243231143 2.06208069 1.63248681 3.420671517 1.984452355 1.933516806 2.375714256 3.507289906 2.084428325 1.980564696 2.839637859 2.267619025 3.653876569 1.964153738 2.735934987 2.309565114 1.969917385 2.082045639 2.465115748 Mevalonate 0.885041674 1.570850632 2.552129395 2.915855948 2.592435297 3.322009597 2.508617509 2.707042156 1.921124743 2.18953328 2.899714534 1.552665759 2.119210482 2.182221826 3.316086902 2.779580978 2.145011667 2.007539548 2.744303118 3.118565968 2.307538386 2.887974037 2.449907743 2.949853608 1.802950431 2.528831119 1.126324868 2.639466263 3.463640145 2.84357836 2.855923123 3.061163794 Myoinositol 3.411549409 3.88287238 3.154214873 3.407128801 3.431224298 3.906534504 3.286184169 3.755809581 2.745545284 3.012490697 3.560115869 4.083477022 2.794829159 2.897744005 3.987505911 3.591850975 3.08833397 2.851916523 3.347599855 3.901038958 2.871036483 3.600403167 3.101482927 3.755824002 3.944143649 3.5784542 3.082122443 3.561587687 3.912277976 3.708306045 3.360964144 3.679196654 Myricetin 2.963963981 3.701163704 2.728111076 2.639334658 3.150181872 3.649126197 3.518134078 3.623362233 2.795587239 2.762448222 3.64682002 3.419729973 2.837374901 2.983519092 3.558450895 3.673026248 2.799056468 3.069499088 3.28739178 3.566146379 2.376777723 3.71622448 2.737835276 3.708434418 3.471411898 2.94315191 2.741617126 3.680808401 3.843891655 3.437666331 3.608084608 3.595633532 myristic acid 2.76873153 3.322956012 2.882959139 3.006127683 2.923885437 3.391343004 3.335700344 3.280014033 2.882527556 3.195349704 3.353834764 3.377184787 2.96903528 2.768129954 3.441341288 3.359916174 2.829340014 2.758441927 2.999673143 3.421904791 2.923269566 3.392929226 2.963533535 3.34810799 3.415778018 2.879694705 2.793497032 3.378636758 3.398368668 3.361394422 3.407180351 3.216991799 N,N-Dimethylarginine 0.506414005 1.545583652 1.713677355 2.090507883 1.710476454 2.545167816 1.55935171 2.293552482 1.649381628 0.658439706 2.12566761 2.631413918 1.873189629 1.657578727 2.543583373 1.220693004 0.523481591 2.321864178 0.672493807 2.548824411 2.282319617 2.659282309 1.900335388 2.40247186 2.408427694 2.794071322 1.584336277 2.178084525 2.869213866 1.275369114 2.540647444 1.973005536 N-a-Acetyl ornithine 2.509988103 3.354882983 2.398529819 2.440186519 2.687037711 3.385397967 3.221614479 3.508528013 2.683923301 2.608494044 3.556297432 3.290287916 2.350398669 3.036347847 3.552332815 3.855819844 2.145675594 2.866104688 3.008255235 3.313005243 2.458669102 3.147609118 2.883512321 3.23978828 3.322380038 2.557461551 2.81719634 3.418902445 2.999495373 3.869049268 2.999880838 3.241104916 N-Acetylaspartate 3.580724055 3.571708032 3.566874296 3.663878237 3.430043306 4.233618008 3.982751874 3.791080042 3.287504107 2.891126425 4.136672494 3.775380225 3.264526148 3.47954435 3.785213635 4.135740469 3.558570793 3.456363779 4.048629529 3.713172915 3.340173003 3.94444553 3.070029234 3.949836949 3.746029079 3.542750764 3.451772934 3.792968331 3.607304893 3.665380577 3.907603207 3.85240693 N-Acetyl-D-glucosamine 3.581211008 3.480725626 3.567253365 3.662948287 3.430496748 4.234571954 3.985857762 3.796043046 3.288352478 2.891103903 4.147419615 3.94100156 3.264317134 3.480252981 3.784735979 4.149189019 3.559207616 3.457500462 4.047343607 3.714461524 3.341108942 3.943412703 3.06987946 3.991470267 3.744896122 3.543276669 3.452507653 3.803411411 3.60652073 3.666735593 3.90634631 3.834268893 n-acetyl-d-hexosamine 3.127751665 3.784973068 3.236738876 3.479460176 3.586271009 4.348793626 3.446107071 3.901381845 2.939172386 3.119589841 3.767441313 2.806908698 2.981126766 2.981655591 3.250920861 3.579465341 3.0800651 3.008849962 3.462513643 3.899514586 3.012729035 4.061929491 3.102762442 3.746142448 3.774651108 3.127337361 2.984097141 3.595948922 4.212815904 4.004390543 3.662558431 3.734083215 N-Acetyl-DL-serine 0.75117978 1.666980482 0.753148752 0.376092521 0.778003822 3.4563312 3.765016122 1.734938756 2.680507703 1.902548651 1.805188504 1.640083129 2.660996902 2.682256015 -0.107196668 1.902225319 0.193833327 3.065719411 3.027505717 2.65566987 0.714440354 3.769964824 2.580049172 2.242693781 2.964327245 1.083977583 2.760707037 3.377289309 3.501273434 1.803916742 3.886415968 4.419939722 N-acetylgalactosamine 2.628434727 3.191354828 2.61699033 3.026692556 3.274991233 3.513485238 3.279740601 3.622051527 2.985097037 3.091159181 3.851644353 3.659997734 2.955684532 3.085485498 3.815649348 3.484595989 2.895207177 2.669368328 3.236711704 3.610387371 2.948088985 3.319254446 3.126920123 3.338676014 3.227382963 3.023769958 2.922664253 3.448878394 3.50810867 3.320276039 2.99904786 3.111711509 N-Acetylglucosamine 3.161745763 3.830376778 3.408501176 2.917851093 3.398312513 4.063117032 3.629221645 3.857929169 2.736086978 3.056329984 3.903253203 3.987581216 2.934502282 3.137081185 3.81767613 3.680590831 3.005250356 3.137218144 3.66416462 3.848318492 2.900441882 3.67683439 3.236138235 3.648841101 3.615904911 2.819089069 2.945668517 3.632181453 3.96525411 3.714413366 3.435015217 3.695239287 N-Acetylglutamate 3.192598419 3.701663753 4.407262879 3.598876107 2.59729746 3.216707359 3.591937546 3.67128838 3.98212677 3.951451892 3.618394754 3.374949821 4.296638412 3.267553117 3.726453162 3.673797707 4.038959292 2.948000131 3.0561425 3.625246928 3.981001685 3.486446287 4.223634255 3.539424322 3.478436318 3.244189007 3.809326956 3.560867074 3.522376678 3.885939915 3.320684426 3.628686294 N-Acetylleucine 3.956079353 4.079272382 2.946371931 3.506174601 2.839879428 4.437302097 4.128362415 3.815046579 2.628568752 2.797761624 3.986017206 4.327677937 3.333461855 3.307011826 2.982750449 3.159037909 3.65441617 2.715412519 2.696576717 2.977578681 2.660624583 3.53174035 2.978708955 3.126048817 3.120690315 3.633572851 3.605449023 3.034154727 4.109846345 3.851602025 2.999756125 3.133066375 N-acetylmannosamine 3.463815577 3.624126278 4.011696377 3.602875333 3.703296765 4.395129476 3.138753242 3.068395094 2.10464723 3.542435314 3.814071962 4.272064761 2.375521203 2.747960416 3.910214868 3.186526736 3.287791584 2.027856752 3.820451363 3.897169628 2.441067951 2.911584975 3.172408088 3.247396642 3.715357384 3.023934275 2.599758394 3.06945057 3.589094105 3.444081493 3.243912187 3.902308894 N-Acetylmethionine 2.622132728 3.879785988 2.669678284 3.156253294 2.707190947 3.970762367 3.870711491 3.902871858 2.532500158 3.241566224 3.9769439 3.882034917 2.671406941 2.528497779 3.923896966 3.963619448 2.458672037 2.840669434 2.900783998 3.965477538 2.869026035 4.015334098 2.526343783 3.83178439 4.009322939 2.515875342 2.426779745 3.911099678 4.079270727 3.891849314 4.046662109 4.005750984 N-Acetylneuraminic acid 3.275408481 3.689712737 2.590324042 2.647227105 3.497063096 4.506699949 3.827069328 3.754094213 2.555837615 2.997884617 3.9262688 3.777941589 2.483847737 3.081154578 3.874896337 3.989669027 2.768256677 3.588478253 3.812188853 3.800891434 2.678433069 4.221905802 2.739668515 3.905631361 3.891366951 2.825468911 2.840955051 3.897609911 4.762602279 3.628069805 3.655181581 3.924618408 N-Acetylputrescine 2.345691242 3.433081732 2.753041763 2.387120089 2.877882607 3.82595473 4.000686069 2.676125396 2.741160125 2.611101321 3.816210369 3.397957085 2.805174618 2.777976659 5.32303826 3.647857962 2.689332142 2.943323677 3.192727878 4.560491453 2.861859824 3.944340261 2.793888022 3.200826461 4.797209862 2.769997409 2.752478241 3.544121534 3.775535529 2.711868208 3.406857022 4.184338496 N-Acetylserine 4.09430326 3.210462618 3.844371921 4.828163539 1.967159462 4.451154901 3.649477273 3.926352813 3.857285802 3.232454753 4.168283915 3.960150183 3.855569474 3.619762996 4.152196412 3.738573273 4.257264042 4.083041583 4.648639014 3.930196834 4.320920377 3.909814643 3.827669051 3.994464965 3.954505623 3.798233605 3.628519494 3.774032022 4.0714 3.603256179 4.260568754 3.87096234 N-Alpha-AcetylLysine 2.757529452 3.562492441 2.605852884 2.822718696 2.852965807 3.951118586 3.367039938 3.502363484 2.389877197 2.525693425 3.403504336 3.712401217 2.472021222 2.500630024 3.735247236 3.384394638 2.432126032 2.723936962 2.989374347 3.75562276 2.522094607 3.72235013 2.539483011 3.559718463 3.79016703 2.829633347 2.610118456 3.412249177 3.95472734 3.432756905 3.723738735 3.539506188 n-Butylamine NA 4.271137728 2.465666806 2.85644266 NA NA NA 4.176156222 NA 1.844145251 4.319239375 4.205889381 2.350622408 2.561950002 4.137827195 4.214240271 2.485504285 2.284868947 2.470025595 NA 2.308340485 2.984946579 NA 4.24860446 4.002464076 2.537878017 2.544869724 4.300957416 3.645106819 3.563740917 3.815626887 2.382288527 N-Carbamoyl-L-Aspartic acid 3.02874387 1.925770883 2.996944932 3.0008868 3.085211857 3.640868911 0.638003461 2.062381454 3.008818398 3.236227524 1.240063452 2.305825996 3.019269431 5.009478262 3.646214112 1.541093448 2.961985008 3.077198986 3.119756111 0.336973465 3.021856652 5.538106675 2.994262491 0.939033456 5.540889659 3.010244227 2.988711992 2.630588771 3.687583398 1.842123443 5.559748947 3.538422156 N-Formyl methionine 2.930875481 2.724512625 3.244667002 3.818532917 -0.02413663 2.932304432 2.945279228 2.950738539 3.096100532 3.55504613 2.882522204 2.818960169 3.334236337 2.86627833 2.896457043 2.835822613 3.103056889 3.092132114 3.023072454 0.722542963 3.368484145 2.954698016 3.038407211 2.877276754 3.104881089 2.81285326 0.211613065 2.801196378 2.888535999 2.561668657 3.048010746 2.63941234 Niacinamide 2.448479222 3.120162445 2.622659133 2.438070985 2.628419684 3.060025851 3.012090122 3.002884763 2.535343014 1.894421578 3.31466387 3.236284773 2.533885839 2.508543468 3.365307936 3.332846697 2.358059815 2.491616801 3.083408867 3.2741273 2.393458804 3.127102391 2.524775696 3.131672976 3.284723061 2.563910645 2.277149337 3.152398875 3.271289578 3.254045157 3.326481334 2.923391457 nicotianamine 2.415477187 3.082055385 2.205316963 2.369328133 2.303342907 3.557770245 3.019903857 3.387276686 2.196337596 2.176482067 3.18297139 3.681532345 2.226580412 2.403635461 3.238824464 3.070097421 2.265872744 2.349914925 2.527727313 3.190512241 2.28694019 3.409954069 2.30538123 3.304411261 3.210443744 2.388674899 2.304896956 3.385555546 3.491990349 3.364595528 3.338209542 3.154468758 Nicotinamide 6.125294306 3.876658591 -0.329060086 7.535828158 6.069434895 1.477119888 3.5844128 3.69554396 0.272999906 -0.931120077 3.283299862 4.05368342 -0.630090081 6.165348201 2.982269867 3.508562007 0.574029901 5.531195328 5.765996724 4.302209037 -1.232150073 1.778149884 -0.02803009 3.947414399 2.681239871 7.194999684 0.875059897 3.549696383 1.176089893 4.020059794 2.07917988 2.380209875 N-Methylaspartate 3.109751039 3.724745705 2.759043855 3.253373529 2.995963049 4.61511136 3.277328832 4.000592198 2.471136225 1.358617132 4.337693779 4.348854734 2.379884513 2.679176894 4.42271824 4.285414422 2.80283781 2.671999429 3.789894968 4.265109699 2.523171982 3.869048463 2.964791145 4.267831251 4.322007295 3.150824776 2.524339754 3.93476979 4.818852453 3.719308878 3.946601202 4.152880847 Nonadecanoic acid methyl ester 3.356221935 3.18183073 3.252621576 3.228172971 3.687223023 3.456950427 3.586733436 3.26772981 3.564162788 3.236306135 3.518051502 3.328325709 3.141456961 3.360397406 3.672401709 3.4729561 3.316804453 3.403416896 3.425594578 3.451088992 3.162970638 3.586342332 3.349088686 3.777500692 3.482607229 3.604439257 3.123106673 3.343604371 3.633811699 3.208755876 3.553733155 3.489208039 Noradrenaline 2.368148135 2.928631062 2.172599747 2.08982188 2.279744277 2.972344933 2.858965631 2.8972093 1.953935077 2.045298489 2.644255088 2.93614773 1.247714312 2.323108531 2.611361658 2.726468151 2.171575817 2.007311939 2.613754544 2.730847883 2.253403411 2.715727532 2.020677708 3.173060771 2.533384276 2.032477851 2.274454124 2.808688234 3.072012589 2.782454699 2.548272545 2.786402166 Normetanephrine 3.151643863 3.592696711 2.539456735 2.221646759 2.660613252 3.460595652 2.511884049 3.75878928 2.039396508 1.885533609 2.732583517 3.77256194 1.901008908 2.868452721 2.699426167 3.193554848 2.58889037 3.007159549 3.085200729 3.062755564 2.38047102 3.090563454 2.450094751 3.038510112 2.99020321 2.612597147 2.259616772 3.627950297 3.198619944 3.460994356 2.941785198 2.444343833 Norvaline 1.927902174 2.432160398 2.020122046 1.938888232 1.913392942 2.626138082 2.046448269 2.40443681 1.66447987 1.100815019 2.367143432 2.795673938 1.721279434 1.637008349 2.623461933 2.394207304 1.688195717 1.332406755 1.958854888 2.487551734 1.626013372 2.259045191 1.960331789 2.245407731 2.495236623 2.33457603 1.852006468 2.461507415 2.546692397 2.337682927 2.125736029 1.996460627 O-Acetylserine 4.682307996 3.981130045 4.436426714 4.800437311 4.312396675 5.484798592 4.55082204 5.200646564 5.157197016 3.628340114 5.391928829 5.059917262 4.905861281 4.39610218 5.333556127 4.351424345 5.769022933 5.481854434 6.565054801 4.254686511 4.335614598 4.326476703 3.969790547 5.345535648 5.254030531 4.776055931 4.372135028 4.201462122 NA 4.563146909 5.526025186 5.547170519 oleamide 3.216396342 3.387656875 2.724875972 2.959197709 3.488527207 3.403988555 3.042018157 4.101905569 2.875626218 2.624409894 3.585837983 3.598934033 2.796405249 2.709050406 4.668557936 3.615622207 2.796348811 3.241627845 3.115873672 3.569196637 2.989179121 3.583069876 2.730469607 3.287317102 3.314907039 2.897927794 3.085325937 3.432757937 3.732452219 2.894079501 3.613079201 3.396462896 oleic acid 3.038306857 3.570705264 2.98648103 3.159525753 3.097855372 3.658995416 3.57060878 3.678451387 2.950447906 3.211925607 3.687902234 3.779070171 2.987796502 2.920651732 3.738784096 3.551558839 2.982077966 2.835756797 3.170460469 3.702969689 3.003707548 3.637228675 3.017746806 3.664241381 3.65754001 3.025733983 2.880005121 3.65132434 3.669396615 3.591505277 3.732354213 3.457968964 O-Phospho serine 3.070350516 3.763781832 2.990514131 2.988067882 3.083762626 3.734435571 3.882870349 3.710051926 3.027569516 3.231936359 3.86799557 3.731405795 3.042140413 3.05385875 3.967311995 3.81766443 3.95868549 3.086983495 3.103850019 3.92671055 3.021139792 3.816695757 3.024380651 3.869310302 3.941368939 3.021990276 3.0156732 3.76329906 3.735468283 3.632476362 3.875366764 3.83232712 O-Phosphoethanolamine 4.911197897 5.53716637 4.653205132 5.139016204 5.011352124 6.139842495 4.792276481 5.225053984 4.220620689 4.226164047 5.185921296 5.641887043 4.474217166 4.577393538 5.657352513 4.88213809 4.730791365 4.424757202 5.285230666 5.435091209 4.592339488 5.516603935 4.589618379 5.288563591 5.563728564 5.150187461 4.630053834 4.975443342 6.282009562 4.976520221 5.349222142 5.364215824 O-Phospho-L-serine 2.753037596 3.86996198 3.815498852 3.206115155 3.485516732 3.69264093 4.274302377 4.000297972 3.641715371 3.499429035 4.518857935 4.12423087 3.706285588 2.810361065 4.255809894 4.414975675 4.109652231 2.771851788 2.849845202 4.330445458 3.180060882 3.774807109 3.803296684 4.440685237 4.026265332 3.867595847 4.008513659 4.19171903 3.719005327 3.718341248 3.878563116 3.776090618 ornithine 1.650132127 1.742413337 1.808450433 1.831626279 1.694677984 2.526899282 1.892152512 2.422396235 1.534310041 1.117533091 2.101278952 2.789146635 1.628108014 1.503108773 2.778925952 2.144559728 1.650441283 1.552858511 2.009651334 2.659477985 1.619393595 2.561223988 1.914000279 2.265888207 2.480917915 2.236088967 1.657647287 2.540814936 2.867960556 1.159452746 2.331325183 2.075548258 Orotate 2.192283381 3.632864766 2.802896316 2.874672751 2.803726095 3.603936147 3.513538417 3.434723948 2.456916693 2.764273356 3.453832236 3.321526982 2.830874891 2.63586383 3.737126813 3.412991806 2.400913651 2.92834386 2.712073654 3.525806469 2.940990366 3.645687881 2.381998301 3.670798297 3.849110594 2.600575076 2.628582751 3.180586277 2.800193593 3.472338155 3.827755132 3.594167048 Oxoproline 2.46297821 3.02849812 2.577003633 2.951498352 2.613496898 3.419431993 2.572413494 2.801821772 1.921516129 2.189750939 3.018034606 3.114831542 2.11794458 2.198848937 3.408441408 2.90806754 2.145015485 2.040233697 2.747629493 3.234707671 2.301185916 2.946987383 2.463958275 3.050571029 3.301248283 2.542223956 2.204448314 2.749528793 3.543924208 2.92238289 2.948128836 3.141648011 palmitic acid 3.011101966 2.980825992 3.013055105 3.036209617 3.024787836 2.975204214 3.023267719 2.952763108 3.048479044 3.204516132 2.970844041 2.971462181 3.043396793 3.007104879 3.04788874 2.988916598 3.010967433 3.013439013 3.055249437 3.035687063 3.017676624 3.049613508 3.042481012 2.982448532 3.045801682 2.998676072 2.98552074 3.042248504 3.043893066 3.001529366 3.111992312 2.857933181 Palmitoleic acid 3.319409221 3.95909598 3.360623889 3.411993733 3.179641029 3.688132836 3.736798395 3.849256581 3.332922922 3.728721241 3.878833224 3.815499972 3.380206334 3.273402743 3.722155652 3.776977358 3.265380228 3.023282779 2.972147258 3.782224902 3.309929009 3.672577357 3.292439681 3.717020762 3.753087279 3.268308167 3.231174248 3.796039262 3.772120211 3.772858778 3.645609352 3.662536081 pelargonic acid 2.858922723 3.504656889 2.774727684 2.792156108 2.922272245 3.320371988 3.464543657 3.42398791 2.773412139 2.695176566 3.614011085 3.468219546 2.735277028 2.753823415 3.261464909 3.494515264 2.699708518 3.098907388 3.250024164 3.215405213 2.778799031 3.526944282 2.836630075 3.512297103 3.217996985 2.802703806 2.768192451 3.587789032 3.621794538 3.44698323 3.668704537 3.366409622 pentadecanoic acid 2.798011034 3.195648764 2.581983772 2.799771278 2.850578569 3.230331188 2.4415966 3.11880247 2.285230855 3.273381365 4.312854846 4.390459987 2.165499031 2.348382059 4.192732746 2.604773242 2.474075642 2.258171564 2.949371767 2.909633154 2.285513537 4.238237964 3.34124366 2.941756028 3.059398636 2.936603851 2.432606388 2.621432561 3.146799371 4.044895813 1.993605938 2.791750707 pentitol 3.033465811 3.51016678 3.107566744 2.932175533 3.105273958 3.381289958 3.258122315 3.43278339 2.900608698 3.026684416 3.430486393 3.436251501 3.073356567 3.17941918 3.457039322 3.361240074 3.079296355 3.07681442 2.958446809 3.488774091 2.992332887 3.376516734 3.077595524 3.44801531 3.460855708 3.164919617 3.158208842 3.450400394 3.384287623 3.481797879 3.382828446 3.382874946 Phenylalanine 3.828941063 3.592381483 3.564892377 4.108804362 3.758844617 4.309751043 4.018720189 3.791816173 3.481870995 2.926478258 4.191835253 3.811335381 3.534902438 3.480554779 3.850817811 4.082947904 4.117490938 3.485536274 4.073241792 3.784209806 3.641811114 4.028271599 3.301937217 4.011304159 3.923232493 3.533074274 3.455262135 3.799649257 3.688887713 3.664784763 3.986580944 3.884310967 phosphate 3.908940874 4.457741176 3.910472032 4.147959161 3.909501219 4.81739931 3.990287492 4.345185291 3.587364525 3.558190101 4.322795754 4.62031255 3.744953345 3.864486139 4.278597806 4.147569717 3.943560673 3.672942257 4.255079761 4.643371146 3.863036521 4.277076228 4.084320886 3.951093684 4.753551195 4.330150999 3.94211576 4.195145312 4.450003356 4.545947332 4.262585672 4.218555341 phosphoethanolamine 4.91253143 5.69862323 4.654549948 5.139108155 5.012674529 6.1164373 4.904501161 5.481623571 4.225828351 4.226164047 5.516015833 5.998391501 4.477282591 4.580480576 5.636073386 5.341134192 4.730791365 4.426003349 5.285230666 5.476596246 4.593318636 5.482322591 4.591108664 5.49329768 5.530884006 5.151552302 4.632023736 5.42310806 6.273703727 5.05355518 5.310315792 5.32501493 Phosphorylcholine 2.842823167 2.977491144 2.846670668 2.931592778 2.904581773 3.027483592 2.997300957 2.921837247 2.856813923 3.135531535 2.971342526 2.967991827 2.877576923 2.827193119 3.043821649 2.964463973 2.787516106 2.869573121 3.093276893 3.032986334 2.871682666 3.033339067 2.869656331 2.991588229 3.037206925 2.810573718 2.764534597 2.962169304 3.043811262 3.027920994 3.063550958 2.843087704 Phosphoserine 3.908794076 4.457455566 3.910423163 4.147221193 3.910203791 4.817009026 3.988207062 4.344623199 3.586020002 3.557601414 4.322333823 4.619627676 3.744270675 3.86358054 4.277987511 4.147086918 3.943711937 3.672741989 4.255526774 4.642768397 3.863954834 4.277414124 4.083415695 4.286146557 4.753079879 4.329483287 3.942829544 4.194006581 4.449872688 4.545512754 4.263161113 4.218107375 Phthalic acid 3.841642971 1.995052116 -1.262053842 -2.466173825 1.007372872 3.724979974 2.313109447 1.59422731 -0.659993851 -1.864113833 1.74067978 3.964225661 -1.563083838 3.632360219 2.941441958 1.506853428 -0.358963855 0.544126132 0.964230497 2.900923953 -2.165143829 1.523415695 -0.961023846 1.825082734 4.544826511 0.243096136 -0.057933859 1.824904113 1.611746637 4.087100058 1.758922704 1.781423275 phytanic acid 2.669553216 3.181317077 3.010883124 4.051791044 3.021715373 3.29895726 3.593886195 3.588334614 2.977303097 3.364832753 3.247869638 3.550218016 2.861464189 2.986065924 5.056455892 3.330646635 2.794305665 2.817741155 3.014646739 3.846811008 3.00544047 3.419060432 3.395223509 3.475496809 3.59471375 2.810092246 3.021810229 3.225718652 2.899033403 3.274255155 3.330091614 3.480591916 Phytol 2.715717066 3.707668258 2.465968555 2.488779837 2.834620422 3.083678872 2.601167646 0.380570855 2.558988436 2.701577874 2.334502733 0.07954086 2.563655539 3.481135728 1.752257256 2.709613989 2.220843481 3.560728864 4.15626874 1.643989749 2.668518166 2.368992297 2.475948982 3.169197029 1.896690335 2.306649614 2.501909007 4.242248088 2.623260834 4.361747686 2.074271493 0.681600851 piceatannol 3.219794982 3.489511625 3.011321156 3.015110303 3.13079705 3.637451541 3.398370591 3.646571589 3.010832365 2.993170017 3.497365617 3.39052979 2.992751087 3.15288381 3.557345642 3.34245448 3.027837321 3.288879681 3.334493526 3.800713506 2.935419435 3.731560758 2.941947209 3.604489784 3.601991351 3.033602214 3.096082662 3.547799949 3.555669286 3.422856337 3.569114125 3.677882813 P-Octopamine 2.701893733 3.535584687 2.852495207 2.895159745 2.936178998 3.555211501 3.437580135 3.505036256 2.828165145 2.235837333 3.56580574 3.536760909 2.894680658 2.919000051 3.589238881 3.541496876 2.804796385 2.725960764 3.106992594 3.566469872 2.875311548 3.503734195 2.856393935 3.525107285 3.51062495 2.897666915 2.849383061 3.595620688 3.608245245 3.471970138 3.569182597 3.251136579 Proline 1.590881228 2.342480624 1.985525674 2.005837204 1.931266411 2.68228977 1.838441711 2.007040826 1.374137109 1.470066829 2.12598687 2.466621782 1.37564066 1.367440994 2.576968717 2.196481138 1.53977181 1.089816816 2.057094382 2.400401476 1.376702073 1.975360049 1.784796509 2.291312611 2.547804426 1.87406929 1.445624371 2.246486228 2.705826242 2.293520991 2.170440025 2.391031468 Purine 2.649401149 3.142158364 3.20516401 3.070682291 2.989101486 3.14263653 2.602536518 2.754644731 2.989866457 2.358665657 2.849167542 2.974330086 2.766662883 2.86436125 2.729381931 2.68622296 3.027858401 2.799073287 2.61751451 2.393824865 3.163495174 3.264824492 3.025023429 2.580668871 2.683160127 3.328174562 2.90441066 3.065679543 2.978310536 2.522274799 2.445028958 2.436176713 Putrescine 2.700712115 3.744287687 2.692385205 2.806214192 2.820793559 2.538596914 3.241864415 3.561442602 2.573721918 2.380761099 3.405534821 3.465220994 1.767402457 2.698659108 3.375457949 3.327326017 2.547357414 2.794091055 1.686601428 3.4290126 2.813324384 2.129389083 1.731223176 3.301945583 3.410703267 2.642643548 2.704277398 3.46985601 3.475356877 2.626267354 3.417554671 3.167455998 Pyridoxine 3.107903564 3.357432659 2.973626173 2.67172051 3.082359957 3.537197468 3.388688031 3.666140624 2.892565751 2.878343659 3.398285375 3.409944774 2.960049247 3.062091518 3.592720933 3.288245566 3.108832575 3.227829015 2.913684923 3.553993924 2.957910887 3.45234162 2.987954595 3.514969335 3.606113017 3.149159279 3.277472169 3.391576995 3.530617607 3.352634831 3.36970866 3.417376082 Pyrocatechol 5.231065557 4.743429922 3.047695904 3.383690463 NA 2.808339836 5.232634965 4.651348493 3.498240155 3.488993612 NA 2.873099632 3.63793468 3.455201472 4.064593484 4.366802056 3.522967259 5.209461637 3.122267263 4.084385911 3.48158152 5.338238269 3.827880204 4.018801734 4.068442819 3.251664087 5.679790673 4.385260318 4.016436061 4.810431147 3.996787884 3.94531674 Pyroglutamate 3.733841547 3.658845373 3.602651425 4.190425906 3.394388229 3.673443503 2.565018955 3.502575332 3.182763527 1.154053883 3.340295495 3.908693099 3.098896297 3.026744401 3.702937974 3.072739455 3.559822926 2.112821027 3.205827333 3.307567762 3.348172949 2.73804058 3.432745536 3.212147911 3.344685846 3.545722054 3.210816144 3.371968019 3.390157788 3.43171556 3.212756218 2.777982782 pyrophosphate 4.005867524 4.617111392 5.357241277 4.533717866 4.657028487 4.648882244 3.513408491 3.415899146 3.90170332 3.971282731 4.193992293 4.562387508 4.462865502 4.856094239 4.101748606 3.872937722 4.549999112 2.421825108 3.64423342 4.497664902 3.457999951 2.828716975 4.939743905 3.915901221 4.461256977 5.271504808 4.772051178 2.159300618 4.716917898 4.684473132 3.442940144 4.020704079 Quinolinate 2.866784641 NA -2.690213579 -3.894333562 3.089900276 2.743621843 2.482436704 -0.281973614 -2.088153588 -3.292273571 3.169823443 -0.58300361 -2.991243575 3.630025814 2.586633778 3.402046425 -1.787123592 2.810472042 3.116721357 2.760991978 -3.593303566 2.46360402 -2.389183584 2.912064365 2.589373389 -1.185063601 -1.486093597 -0.884033605 2.850027326 0.320086377 2.501985582 0.621116373 resveratrol 2.764016491 3.254153603 2.60989466 2.622029862 3.072403188 3.642591678 3.49344547 3.214342173 2.578708766 2.658186587 3.526923429 NA 2.668615459 2.791979623 3.545887926 3.582723394 2.494721207 3.091496476 2.959212417 3.553635185 2.533963695 3.498404473 2.727283769 3.319938635 3.584306448 2.749092646 2.680624886 3.471684278 3.581221465 3.441741883 3.438746736 3.536655236 Ribitol 1.847090894 2.457987645 2.080572705 2.253300573 2.376886455 2.990740431 2.297899975 2.37177267 1.435458702 2.271411393 2.573973398 2.484976222 2.163385787 2.180075751 2.645763997 2.393015254 1.918875167 2.360483497 2.908706856 2.689038173 2.244087611 2.738955814 1.912354467 2.562376506 2.71530055 2.103746695 2.222664422 2.483243577 3.002285002 2.504686879 2.752249304 2.620599922 Ribose 3.177821886 3.729321967 2.654196379 2.880038115 2.992567697 4.474861532 3.585812405 3.223609875 4.163109611 2.63134809 3.549511473 3.883506952 2.429486278 2.717945948 3.249350107 2.854697511 2.774365779 4.407315288 2.582183696 3.682717221 5.238965193 3.165340181 2.731940739 2.971911569 3.365756717 2.413088062 2.755876446 2.445400518 4.021571709 4.084022256 2.767043568 3.381787768 ribose-5-phosphate 3.736750391 3.46086837 3.949779481 3.733254213 3.983684717 4.361089345 3.155070843 3.516082969 2.794410443 3.304242158 3.558810063 3.959404351 2.94920062 3.136064654 4.094746035 3.089722608 3.598725907 3.205324897 3.939432973 3.777782775 2.876789384 2.979765555 3.303313033 3.346422115 3.658619209 3.576501941 3.395091548 3.188293792 3.36463086 3.398339087 2.774588875 3.766443062 S-Adenosyl-L-methionine 2.106342088 2.526015125 3.191919372 2.679937318 2.292995142 2.90095422 1.925275434 2.127723372 2.331575348 2.386217063 2.163027354 2.619828184 2.743768033 2.022299066 2.402672263 2.100929607 2.50833399 1.390398252 1.741890161 2.466332297 2.440891485 2.433799939 3.128661823 2.159170726 2.380067972 2.609890158 2.291127505 2.091992038 2.565690087 2.617948839 2.057821113 2.220946057 Sakuranetin 2.895541864 3.965425293 2.968677587 3.051532048 3.191120077 3.837760766 3.746485352 4.013062392 3.186926074 3.02457293 3.854193047 3.91635055 2.92800803 3.093799977 3.982875318 3.838717449 3.008219728 3.206294136 3.16237601 3.692201283 2.795070351 3.776553704 3.236861132 3.998922505 3.714360366 2.944884364 2.926564686 4.2205997 3.97524371 4.014659203 4.156444325 3.691681703 salicylic acid 0.701387937 1.609081596 0.677170879 0.528101658 0.849275942 1.611025023 1.409099816 1.281940009 0.346619943 0.762681963 0.786981268 1.509114644 0.471389749 0.621277863 1.475184174 0.667325629 0.505919107 0.979605031 1.021895325 1.379289897 0.187706589 1.489344926 0.65411009 1.679300898 1.623824473 0.866942913 0.481785459 1.538239518 1.873246978 0.485931578 1.703437437 0.746484502 Sebacate 2.350959311 3.412113166 2.332206225 2.538835109 2.489841196 3.219844749 3.03655788 3.217611559 2.356517629 2.877115367 3.068561976 3.155639663 2.436026142 2.308107332 3.171052526 3.02882535 2.252351921 2.519458757 2.854004526 3.169860652 2.470516329 3.255576008 2.393842622 3.004493323 3.223036747 2.326087466 2.259027738 3.105183495 3.212880543 3.769543165 3.248871252 3.03633394 Selenocystamine NA 2.7209343 3.391984072 4.762172419 3.948713829 3.788287162 3.14420889 3.793284578 3.305567459 3.236515385 3.949983199 5.129776659 3.674349564 2.932807018 5.122610296 2.831869795 4.272218873 2.562075076 NA 4.65485572 3.377779242 4.159313843 3.99281541 3.922683026 4.480031368 4.485606165 3.247008458 2.686907077 4.355744241 2.904805639 4.300078788 3.387172515 Selenomethionine 1.795688943 2.33324943 1.655039551 1.799460234 1.856440365 3.003002453 1.876452675 2.445174118 1.160914332 0.42732169 2.795225918 2.933955555 1.236632094 1.414952806 2.854812657 2.577194509 1.454890223 1.401077888 2.097981215 2.767836128 1.166375406 2.27820824 1.701014037 2.464745585 2.746997941 1.896090909 1.539921215 2.61784519 2.985848009 2.286901087 2.356648571 2.300367221 Serine 2.120942868 3.19522733 1.936292121 1.967970364 2.249453436 3.413250096 2.797123405 2.761259572 1.67100687 1.803335063 2.813260377 3.104459392 1.784960952 1.880308507 3.00733191 2.800886003 2.539332722 2.034193317 3.140517925 3.021531068 1.658446082 3.169416697 1.811369936 2.812089264 3.123297391 2.219830522 3.1109369 2.683791562 3.301763261 3.140726565 2.577200188 3.011835299 Serotonin 3.51177528 3.495215231 4.156761773 4.339829866 3.937732511 4.396095388 3.640501741 3.66161999 3.553805091 3.715509146 3.552119833 3.944345034 3.972453381 3.623627461 4.808659741 3.371285271 3.979671001 1.57272523 3.833936951 4.428522381 3.563796406 4.013554043 3.933250053 3.767540196 4.65380439 4.369621068 3.855784957 3.193023783 3.961422927 3.772781245 4.031370948 4.509954017 Sorbate NA 1.644796795 5.969910643 5.63324267 2.268330479 5.13764488 -0.370245391 1.24120486 3.104443612 2.11929311 0.2318146 1.901316634 2.818950406 3.230468799 4.580751352 0.532844596 5.933335492 4.397252805 3.297648667 -0.671275387 5.191768069 4.329635882 2.586801858 -0.069215396 4.514788888 2.881911586 2.631400059 0.833874591 3.476640192 2.467548716 3.16682116 4.64595844 Sorbitol 1.864863703 2.902776321 2.631683931 2.425598202 2.766252706 3.386088546 2.130855687 2.488013736 1.1666787 2.117856074 2.525440266 3.116823069 1.984724151 2.165931805 2.74709414 2.301812333 1.927640174 1.512060323 2.348273989 2.94197899 1.684329924 2.628856333 2.196585662 2.488387866 2.66821671 2.369231394 1.872509742 2.30436386 3.086786097 3.098520902 2.243848796 2.551510101 Spermidine 3.820942663 3.965161511 3.260350402 4.684082614 4.377291301 5.086926962 4.312575117 4.43318855 3.470125706 3.312116121 4.522287623 4.860036541 3.645531024 3.750615632 5.289674366 4.320000302 3.571910123 3.202277258 4.411559905 4.929517481 3.867532585 4.737341761 3.882303974 4.663781918 4.938863994 4.143229242 3.894056788 4.259043963 4.79542073 4.429318572 4.557366036 4.80760223 stearic acid 2.739524142 3.14692683 4.538683095 4.246896469 4.05151849 2.843426658 3.173176486 3.727114423 3.21013378 4.122696496 3.170030726 3.446477847 3.1696203 3.294763875 3.477175408 3.19451225 3.743087668 2.89374293 2.775555451 3.775320812 3.219349612 2.908328945 3.716242905 3.36279922 3.584094657 3.932015528 3.411441792 3.259017686 3.699487997 3.149217135 2.816970875 3.519452903 Suberic acid 0.397296623 3.687239377 1.576218313 1.330167564 0.698326619 3.826155681 3.564746257 3.531316393 1.933891333 0.999356614 3.591786604 3.841732577 1.439153098 0.096266627 3.695737559 3.617951279 1.987389483 2.548540247 2.624444519 3.77606641 1.118684933 3.946739536 2.119108789 3.690582471 3.757710997 2.735154774 2.109381955 3.624505016 3.655601806 3.651938857 3.617687321 3.611494546 Succinic acid 2.355658598 3.331239183 2.793112977 2.608302783 2.596139352 3.183035739 3.32924104 3.242749658 2.540506547 2.183033735 3.285565569 3.391453502 2.195400374 2.508567016 3.255268546 3.380040242 2.608075586 2.184386953 2.164051432 3.393697183 2.48963438 3.32756288 2.545609408 3.127065164 3.434389853 2.466075152 2.273370986 3.305428563 3.567578827 3.480266103 3.632679126 2.912166953 Tagatose 2.217911075 3.941416873 1.95647331 2.071906195 2.935803322 2.832758763 1.124536032 4.318872773 2.483980299 1.559688274 2.285302708 4.524725756 1.675902258 2.119179845 1.831814298 2.30353544 1.618275415 2.410667248 NA 2.150349837 2.040427731 1.295193001 2.469323886 1.203908489 1.356024267 2.396148825 2.216173754 2.447796411 2.738581743 2.011340616 1.618711484 1.481174703 Tartarate 2.958849212 3.378883593 4.398715373 3.104294 2.917479728 2.852983068 3.029642445 3.50053317 3.545062729 4.196352132 3.302233854 3.789970348 3.736207503 2.829852001 2.964978706 3.48577926 3.236916814 2.432444874 2.537234991 2.805885997 3.403931893 2.810984881 3.869467929 3.127693509 2.90506856 3.16104002 3.165322456 3.776650212 1.256957228 3.609549946 2.079428704 2.698662763 tetracosane 1.084478613 2.480389175 2.088832171 3.299580877 1.385508609 3.870757602 3.349140335 3.909672866 2.264304001 3.166171969 4.001401926 4.319512679 1.9875686 3.257611899 3.449468203 2.912674026 3.886117597 1.686538604 4.921724155 2.087829024 3.462557875 3.708625388 3.652761199 3.714520968 3.413210224 4.312493043 2.657132142 3.185737369 4.219996123 2.165861616 3.536437834 3.387193018 threonic acid 2.584106146 2.090608414 2.375708124 2.498812617 2.648123439 4.928094458 2.875278983 2.526676685 3.260640874 2.791996735 1.969205413 1.708790008 2.575728337 2.515607687 1.407760012 1.882762996 3.481360947 2.403162596 2.822737297 3.786913503 2.641706274 0.203640029 3.793010793 2.027937931 1.106730016 2.377566061 3.520302093 2.708483563 2.409995893 2.337136606 0.504670025 0.805700021 threonine 1.641650633 2.362566365 1.293194114 1.14386621 1.273445938 2.886389479 1.803232893 2.37942417 1.159660301 0.765798698 2.730167001 2.875167321 1.209322799 1.321820196 2.775723938 2.603673489 1.272743353 0.902834721 2.100917623 2.142245896 1.326289339 2.357247612 1.360371367 2.293090544 2.761669874 1.259149086 1.312940441 2.48151347 2.89185817 2.161363274 2.347669505 2.49717844 Thymidine 2.548078849 3.547648203 NA 2.623323699 NA 3.509946751 3.090372718 3.759823299 NA 4.716764326 NA 3.759088514 NA 2.889775287 3.012238568 NA NA NA 2.69936223 3.110780489 2.488270569 3.06869647 NA 3.536050416 2.970239022 2.706225785 NA NA 3.662409284 NA 3.152202001 3.28886395 tranexamic acid 2.679260383 3.262428951 2.716605102 2.8282004 2.797043576 3.412671841 3.272072266 3.249117801 2.573820885 2.414446537 3.466556177 3.283192643 2.712944524 2.698604392 3.375401078 3.37502871 2.5474408 2.793705556 3.059063982 3.438414518 2.833574441 3.373649895 2.671851515 3.353208838 3.410551654 2.642678478 2.703309488 3.390367424 3.475228695 3.321915496 3.417149391 3.166790673 Trans-Aconitate 2.891535515 3.8497229 3.015658043 3.374202372 3.250650757 3.426494165 3.03290985 3.594060988 2.882066251 3.167026637 3.673403178 3.842444354 3.887338859 3.081243696 2.960169898 3.714974607 3.044330425 3.212250886 3.296161805 2.993317228 3.232987063 3.507511741 2.94101545 3.527642694 3.237861284 2.945000411 3.071470212 3.644048898 3.352741017 3.806491067 3.372166694 3.561423532 Trehalose 3.130342191 3.757586916 3.05837402 3.062726411 3.107730906 3.52847386 3.516029917 3.73980545 3.001813688 3.273569152 3.764926439 3.744437989 3.008535356 3.058521938 2.461916006 3.710723085 3.021987769 2.974483531 3.022512486 3.571937833 2.985644121 2.367068237 2.972052789 3.598828338 3.560062838 3.046879072 2.964436079 3.647775754 3.660419248 3.676976789 3.483695148 3.459037804 Tryptamine 2.63015223 2.59846286 2.75749333 2.210005565 2.997349697 3.43311559 2.86034515 3.118766856 3.592179016 2.79047529 3.148014469 3.786333492 3.35087425 3.174113605 2.68997155 3.051842233 2.609693632 2.494258715 2.833143817 3.960795637 2.455417602 3.445908636 2.388070106 3.520634419 3.268127569 3.296929639 3.030737313 3.546703066 3.596205643 3.102254797 3.440500307 3.326771658 Tryptophan 0.188942004 1.560981599 0.16948793 0.914801643 0.396235639 1.625605162 0.236322284 1.333240217 -0.912619322 NA 0.941291923 2.200750288 -0.201297747 -0.278719301 1.4411937 0.701770691 -0.182540214 NA 0.129211753 1.39542258 -0.769269081 0.895888265 0.185827426 0.726528954 1.226521629 0.753845726 -0.730188833 1.014400968 1.791742875 1.512370952 0.881657865 0.597813298 Tyramine 2.897385257 3.561333942 2.822757937 2.891408444 2.942888169 3.594931122 3.513711252 3.529933021 2.848593834 2.352785672 3.619252705 3.527666657 2.854047633 2.892155745 3.624619187 3.585478967 2.790914949 2.970724498 3.182393267 3.623504432 2.903320053 3.579342158 2.829315672 3.555839052 3.583444393 2.862336101 2.850649098 3.619545055 3.614237777 3.514318607 3.606652038 3.333505256 Tyrosine 0.73632916 1.402079626 1.208691461 1.408832133 1.014029827 1.780781614 0.722658692 1.877163535 0.69756976 0.294596948 1.184419902 2.266769179 1.081854746 0.805948983 2.307963518 1.117952431 0.791449787 0.615758331 1.034579318 2.068961912 0.9664594 1.861486687 1.181644215 1.586443952 1.859923454 1.527913525 0.914940469 1.542322381 2.470082894 1.227632551 1.785722905 1.38052741 UDP-N-acetylglucosamine 2.095175394 3.541328455 2.256938308 2.667049873 2.494290479 3.120495499 2.527222701 3.259834077 1.98978307 2.265514019 2.808368883 3.458555736 2.17752011 2.140225568 2.865588596 2.624297076 2.153964833 2.185677011 2.605027203 2.793461507 2.362460871 2.800982031 2.174629428 2.774691498 2.700824446 2.460914943 2.075970656 2.980149687 3.183956999 3.760502981 2.642435255 2.669431533 Undecylic acid 2.40171597 3.495528628 2.373447538 2.578298516 2.547662311 3.285534837 3.113142199 3.304233792 2.403133394 2.920133123 3.136764308 3.226101564 2.469789521 2.363012813 3.244377586 3.106790971 2.303093816 2.578669155 2.912126819 3.242675915 2.515732891 3.306668653 2.430176409 3.076698463 3.294853758 2.376834804 2.295154552 3.187910519 3.280703248 3.856685512 3.319234441 3.107106146 Uracil 2.909957649 3.170180799 2.675643614 2.855298985 3.076974046 5.280806346 3.089244393 2.930646286 2.593166534 2.609609003 3.321875066 3.103876902 2.634403645 2.743690615 3.39849986 3.189958926 2.624189206 3.33759062 4.035801389 3.336746788 2.679595268 4.04720075 2.701023926 3.166746006 3.593032336 2.760284614 2.623213706 3.154418444 2.292136538 3.074675637 3.777472976 3.09284528 Urea 2.302894719 2.533350752 2.704309145 3.309591379 2.745328415 2.961127347 3.010675065 3.392918668 3.051693665 4.381072529 2.94347569 3.406075468 3.370069296 2.857019869 3.64769335 3.103319533 2.816584059 3.535616378 2.63889416 3.22065929 3.584026115 3.572315945 3.116455528 3.375411374 3.149529677 3.237744723 2.90362477 3.224953952 3.725650348 2.994150578 3.015363041 3.289293815 Ureidopropionate 2.736352376 2.396356004 2.027269141 2.897441701 1.999251956 3.253979043 2.176498452 3.148622504 2.733010461 2.453419538 3.444792342 3.182757794 2.792773253 2.756009603 3.174178442 3.350518659 2.689702964 2.896761482 3.181621976 2.419016626 2.83192418 3.19611738 2.758641691 3.270226727 2.358515423 2.743387492 2.707707215 3.32970092 3.302235484 2.306555256 2.622506814 2.980029285 Uric Acid 3.486192417 4.214588183 2.928267906 3.166887197 3.309443135 4.603647635 3.865452796 3.937404377 2.667166325 2.95868568 3.878901711 4.445044073 3.234383908 3.310084103 3.45765153 3.257588636 4.030607545 NA 2.889620303 3.747052364 2.930589487 3.704136101 3.742618655 2.761418055 3.610524194 3.965978566 3.919499868 3.369801672 3.748882654 4.085786612 3.037917877 3.279811715 Uridine 1.969488996 2.418962943 2.189838228 2.327354559 2.466207964 2.876414398 2.231875803 2.307611689 1.579398847 2.353629588 2.53416139 2.445691071 2.277925116 2.280405708 2.550618267 2.33153109 2.040909637 2.412034305 2.94569141 2.611826434 2.337601441 2.58826034 2.057339871 2.484276845 2.608521632 2.211585483 2.336749142 2.430444223 2.909952303 2.458296706 2.612491799 2.501251851 Uridine 5'-diphospho-N-acetylglucosamine 4.707100317 0.56498868 -1.241191294 -2.445311277 4.21618264 4.391180783 3.648854232 3.926444779 -0.639131303 -1.843251285 4.169639771 3.961498195 -1.54222129 4.608269481 4.150140137 3.73863457 -0.338101307 4.285948329 4.728679429 3.935073111 -2.144281281 3.848367086 -0.940161298 3.99378088 3.934729164 0.263958684 -0.037071311 3.774523038 4.030853193 3.604133 4.209579369 3.835844221 Urocanate 3.406845931 3.979803687 3.314111134 3.386046546 3.384230838 3.862818803 3.365877915 3.840671329 2.768091926 3.135099321 3.660202071 4.180682089 2.859831315 2.900798676 3.932389517 3.711242905 3.240766505 2.814538737 3.411092862 3.938351947 2.937897891 3.53222256 3.245613736 3.765736572 1.271660434 3.620334092 3.234903626 3.717888422 3.891182728 3.772437176 3.333718263 3.541828286 Urocanic acid 3.051526333 3.68107188 2.363196111 2.542416474 3.207107733 4.053444568 3.733893839 3.700973356 2.620162193 2.226983807 3.759220322 3.566230951 2.665387425 2.710684389 3.693792213 3.717672461 2.581546575 3.398883585 3.226595712 3.648253443 2.460235431 3.915500418 2.436031764 3.728751874 3.558946518 2.585858539 2.490512633 3.089780394 4.145968114 3.764785531 3.902239214 3.757342668 Xanthine 3.240567113 NA 3.490616544 3.645677404 3.380994823 -2.20722787 NA 1.104102082 1.778458759 1.170074542 0.502042091 2.575811855 2.37655324 2.306312449 -0.702077892 NA 2.75619031 NA 3.815110241 -0.401047896 1.973702315 -1.906197875 3.045486878 0.201012095 -1.003107888 3.537134959 2.263373348 NA -2.508257866 NA -1.605167879 -1.304137883 Xylitol 2.602249455 3.724182663 NA 2.932596288 3.227059152 3.958287728 3.664565994 3.90302537 3.068829932 3.79432255 4.392151042 4.106221589 2.997030577 2.775347185 3.08107966 4.706415566 NA NA 3.722666026 3.725599652 2.82701578 3.793983391 3.054173895 3.923766853 3.672653695 3.040719087 3.01707193 4.105754093 3.603764374 3.561588317 3.79041024 4.5390415 xylonolactone 5.29343411 3.726212953 5.362828751 2.88467331 5.465540638 4.49651856 3.596790707 3.221473726 4.16305929 5.954524357 3.887245264 4.067240281 4.74955095 4.899483154 2.27270738 5.404467425 4.585859784 4.417322854 5.045533998 3.907162896 NA 3.038755237 4.560720842 5.183388091 3.38367443 5.158880667 5.166996768 2.445938547 4.041300677 4.201355609 2.401613472 3.401267494 xylulose 2.701530845 3.104972884 2.737821548 2.902401382 2.840785427 3.495385793 3.175272883 3.19149039 2.736567039 2.720554555 3.344812124 3.246318911 2.759957331 2.82574946 3.376723567 3.205211284 2.691787454 3.033089143 3.015961598 3.54361771 2.795729382 3.497226822 2.692424587 3.399431348 3.420107619 2.943766929 2.761501879 3.226515437 3.671624229 3.217716677 3.481927427 3.330089762 z phthalate 3.143137766 3.468246693 2.918377455 3.206443966 3.13857814 2.928835902 2.156190486 2.629586205 2.892061772 2.849409104 3.377953016 3.476746649 3.312631165 3.272246877 3.109528158 3.559561813 3.131962528 2.872168966 2.821240758 3.250727971 3.351711866 2.971600654 3.10444992 3.203630677 -0.016465589 3.2582265 2.94072106 3.401814687 2.930306854 3.230114544 2.835678325 2.940086099 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (-)-Shikimic acid (S)-(+)-2-(anilinomethyl)pyrrolidine 1,2,4-benzenetriol 1,2-anhydro-myo-inositol 1,3-Diaminopropane 1,5-anhydroglucitol 1,6-Anhydro-beta-D-glucose 16-Hydroxyhexadecanoic acid 1-Aminocyclopropane-1-carboxylic acid 1-Hexadecanol 1-Methyladenosine 2,3-Diaminopropionate 2,4-Dihydroxyacetophenone 2,5-dihydroxypyrazine 2-Aminoethanol 2-Aminoisobutyrate 2-Coumaric acid 2'-Deoxyadenosine 2-Deoxy-D-Glucose 2'-Deoxyinosine 5'-monophosphate 2-Deoxyribose 5-phosphate 2-hydroxypyrazinyl-2-propenoic acid ethyl ester 2-Methylglutaric acid 2-MethylHippuric acid 2-Methylpropanal 2-Oxoglutarate 2-Phosphoglycerate 2-piperidinobenzonitrile 3,4-Dihydroxymandelic acid 3',5'-Cyclic AMP 3,6-anhydro-D-glucose minor 3-aminoisobutyric acid 3-Hydroxybenzoate 3-Hydroxyisovaleric acid 3-Hydroxymethylglutaryl CoA 3-hydroxypalmitic acid 3-Hydroxypyruvic acid 3-Indoleacetonitrile 3-Methoxytyramine 3-Methoxytyrosine 3-Methyladenine 3-Nitro-L-Tyrosine 3-Pyridylacetic acid 4-Hydroxybenzoate 4-Hydroxyphenethyl alcohol 4-Hydroxyphenylpyruvic acid 4-Methylumbelliferone 5-Aminolevulinate 5-Aminopentanoic acid 5-Aminovaleric acid 5-Dehydroquinic acid 5-Sulfosalicylic acid 6-Aminohexanoic acid 6-Carboxyhexanoate 6-deoxyglucitol 6-deoxyglucose 6-Hydroxydopamine Acetaminophen glucuronide Aconitic acid Adenosine Adipate Agmatine Sulfate Alanylalanine Allothreonine Alpha-D-Glucose alpha-Lactose alpha-Methylserine Aminoadipate Anthranilic acid Arabitol arachidonic acid Asparagine aspartic acid Azelate Benzoate beta alanine beta-hydroxymyristic acid Betaine beta-Ketoadipic acid beta-sitosterol Bicine bisphosphoglycerol Cadaverine Cellobiose cerotinic aci cholesterol cis-gondoic acid citraconic acid Citramalate citric acid citrulline conduritol-beta-epoxide Creatinine cyclohexylamine Cyclopentanone Cysteamine Cysteine Cytidine monophosphate D-(-)-Arabinose D-(+)-Allose D-(+)-Fucose D-(+)-Galactosamine D-(+)-Galactose D-(+)-Mannose D-(+)-Trehalose D-(+)-Xylose D,L-alpha,epsilon-Diaminopimelic acid d6 cholesterol D-Alanine D-Arabinose 5-phosphate Deoxyguanosine deoxypentitol Deoxyribose D-Fructose 6-phosphate Diethanolamine dihydrocholesterol Dihydrouracil dithiothreitol DL-2,3-Diaminopropionic acid DL-3,4-Dihydroxymandelic acid DL-6,8-Thioctic acid DL-Cystathionine DL-Dihydrolipoic acid DL-Glyceraldehyde DL-Pyroglutamic acid DL-threo-beta-Methylaspartic acid docosahexaenoic acid Dopamine D-Ornithine D-Ribose 5-phosphate D-Ribulose 1,5-diphosphate D-Ribulose-5-phosphate D-Threitol D-Xylulose elaidic acid Eserine Estradiol-17-Alpha Ethanolamine Ethanolamine phosphate Ethyl-3-Ureidopropionate Ethylmalonate formononetin Fructose bisphosphate fructose-1-phosphate Fructose-6-phosphate Fucose Fumarate GABA Galactarate Galactitol galactose-6-phosphate Galacturnonate gamma-Linolenic acid Gentistic acid Gluconolactone Glucosaminate Glucose-1-phosphate Glucose-6-phosphate Glucuronate glutamic acid Glutamine glutaric acid Glutarylcarnitine Glyceraldehyde-3-phosphate Glycerate Glycerol-2-phosphate Glycerol-3-phosphate glycerol-alpha-phosphate Glycine Gly-Gly Harmaline heptadecanoic acid histidine Homogentisic acid homoserine HydroxyButyric acid hypoxanthine ibuprofen Indole-3-acetaldehyde Indole-3-acetate Indole-3-carboxyaldehyde Indoleacetic acid Indoxyl sulfate Inosine inosine-5'-monophosphate Isocitrate Isoguvacine Isoleucine isopentadecanoic acid Isopentenyladenosine Ketoisoleucine kynurenine L-(-)-Malic acid L-(-)-Phenylalanine L-(-)-Proline L-(+)-Lysine L-2-Aminobutyric acid Lactose L-Ascorbic acid L-Asparagine L-Aspartic acid Lauric acid Lauroylcarnitine L-DOPA Leucine levoglucosan L-Glucose L-Glutamic acid L-Glutamine L-Glutathione L-Gulonolactone Linoleic acid linoleic acid methyl ester Linolenic acid L-Leucine L-Methionine sulfone L-Ornithine L-Prolinamide L-Serine L-Theanine L-Valine Lysine lyxose Malate maleic acid Malonate Malonic acid Maltose Maltotriose Melibiose Menaquinone meso-Erythritol Meso-tartarate methionine Methyl jasmonate Methyl-4-aminobutyrate Methylglutarate methylhexose Methylmalonate Methylsuccinic acid methyltetrahydrophenanthrenone Mevalonate Myoinositol Myricetin myristic acid N,N-Dimethylarginine N-a-Acetyl ornithine N-Acetylaspartate N-Acetyl-D-glucosamine n-acetyl-d-hexosamine N-Acetyl-DL-serine N-acetylgalactosamine N-Acetylglucosamine N-Acetylglutamate N-Acetylleucine N-acetylmannosamine N-Acetylmethionine N-Acetylneuraminic acid N-Acetylputrescine N-Acetylserine N-Alpha-AcetylLysine n-Butylamine N-Carbamoyl-L-Aspartic acid N-Formyl methionine Niacinamide nicotianamine Nicotinamide N-Methylaspartate Nonadecanoic acid methyl ester Noradrenaline Normetanephrine Norvaline O-Acetylserine oleamide oleic acid O-Phospho serine O-Phosphoethanolamine O-Phospho-L-serine ornithine Orotate Oxoproline palmitic acid Palmitoleic acid pelargonic acid pentadecanoic acid pentitol Phenylalanine phosphate phosphoethanolamine Phosphorylcholine Phosphoserine Phthalic acid phytanic acid Phytol piceatannol P-Octopamine Proline Purine Putrescine Pyridoxine Pyrocatechol Pyroglutamate pyrophosphate Quinolinate resveratrol Ribitol Ribose ribose-5-phosphate S-Adenosyl-L-methionine Sakuranetin salicylic acid Sebacate Selenocystamine Selenomethionine Serine Serotonin Sorbate Sorbitol Spermidine stearic acid Suberic acid Succinic acid Tagatose Tartarate tetracosane threonic acid threonine Thymidine tranexamic acid Trans-Aconitate Trehalose Tryptamine Tryptophan Tyramine Tyrosine UDP-N-acetylglucosamine Undecylic acid Uracil Urea Ureidopropionate Uric Acid Uridine Uridine 5'-diphospho-N-acetylglucosamine Urocanate Urocanic acid Xanthine Xylitol xylonolactone xylulose z phthalate METABOLITES_END #END