#METABOLOMICS WORKBENCH davidch_20231107_065353 DATATRACK_ID:4445 STUDY_ID:ST002993 ANALYSIS_ID:AN004915 PROJECT_ID:PR001863 VERSION 1 CREATED_ON November 28, 2023, 5:50 pm #PROJECT PR:PROJECT_TITLE Identifying subgroups of childhood obesity by using multiplatform metabotyping PR:PROJECT_SUMMARY Obesity results from an interplay between genetic predisposition and PR:PROJECT_SUMMARY environmental factors such as diet, physical activity, culture, and PR:PROJECT_SUMMARY socioeconomic status. Personalized treatments for obesity would be optimal, thus PR:PROJECT_SUMMARY necessitating the identification of individual characteristics to improve the PR:PROJECT_SUMMARY effectiveness of therapies. For example, genetic impairment of the PR:PROJECT_SUMMARY leptin-melanocortin pathway can result in rare cases of severe early-onset PR:PROJECT_SUMMARY obesity. Metabolomics has the potential to distinguish between a healthy and PR:PROJECT_SUMMARY obese status; however, differentiating subsets of individuals within the obesity PR:PROJECT_SUMMARY spectrum remains challenging. Factor analysis can integrate patient features PR:PROJECT_SUMMARY from diverse sources, allowing an accurate subclassification of individuals. PR:PROJECT_SUMMARY This study presents a workflow to identify metabotypes, particularly when PR:PROJECT_SUMMARY routine clinical studies fail in patient categorization. 110 children with PR:PROJECT_SUMMARY obesity (BMI > +2 SDS) genotyped for nine genes involved in the PR:PROJECT_SUMMARY leptin-melanocortin pathway (CPE, MC3R, MC4R, MRAP2, NCOA1, PCSK1, POMC, SH2B1, PR:PROJECT_SUMMARY and SIM1) and two glutamate receptor genes (GRM7 and GRIK1) were studied; 55 PR:PROJECT_SUMMARY harboring heterozygous rare sequence variants and 55 with no variants. PR:PROJECT_SUMMARY Anthropometric and routine clinical laboratory data were collected, and serum PR:PROJECT_SUMMARY samples processed for untargeted metabolomic analysis using GC-q-MS and PR:PROJECT_SUMMARY CE-TOF-MS and reversed-phase U(H)PLC-QTOF-MS/MS in positive and negative PR:PROJECT_SUMMARY ionization modes. Following signal processing and multialignment, multivariate PR:PROJECT_SUMMARY and univariate statistical analyses were applied to evaluate the genetic trait PR:PROJECT_SUMMARY association with metabolomics data and clinical and routine laboratory features. PR:PROJECT_SUMMARY Neither the presence of a heterozygous rare sequence variant nor PR:PROJECT_SUMMARY clinical/routine laboratory features determined subgroups in the metabolomics PR:PROJECT_SUMMARY data. To identify metabolomic subtypes, we applied Factor Analysis, by PR:PROJECT_SUMMARY constructing a composite matrix from the five analytical platforms. Six factors PR:PROJECT_SUMMARY were discovered and three different metabotypes. Subtle but neat differences in PR:PROJECT_SUMMARY the circulating lipids, as well as in insulin sensitivity could be established, PR:PROJECT_SUMMARY which opens the possibility to personalize the treatment according to the PR:PROJECT_SUMMARY patients categorization into such obesity subtypes. Metabotyping in clinical PR:PROJECT_SUMMARY contexts poses challenges due to the influence of various uncontrolled variables PR:PROJECT_SUMMARY on metabolic phenotypes. However, this strategy reveals the potential to PR:PROJECT_SUMMARY identify subsets of patients with similar clinical diagnoses but different PR:PROJECT_SUMMARY metabolic conditions. This approach underscores the broader applicability of PR:PROJECT_SUMMARY Factor Analysis in metabotyping across diverse clinical scenarios. PR:INSTITUTE CEU San Pablo University PR:LABORATORY CEMBIO PR:LAST_NAME Chamoso-Sánchez PR:FIRST_NAME David PR:ADDRESS Urb. Montepríncipe. 28925 Alcorcón, Madrid (España) PR:EMAIL david.chamososanchez@usp.ceu.es PR:PHONE (+34)913724769 #STUDY ST:STUDY_TITLE Identifying subgroups of childhood obesity by using multiplatform metabotyping ST:STUDY_SUMMARY Obesity results from an interplay between genetic predisposition and ST:STUDY_SUMMARY environmental factors such as diet, physical activity, culture, and ST:STUDY_SUMMARY socioeconomic status. Personalized treatments for obesity would be optimal, thus ST:STUDY_SUMMARY necessitating the identification of individual characteristics to improve the ST:STUDY_SUMMARY effectiveness of therapies. For example, genetic impairment of the ST:STUDY_SUMMARY leptin-melanocortin pathway can result in rare cases of severe early-onset ST:STUDY_SUMMARY obesity. Metabolomics has the potential to distinguish between a healthy and ST:STUDY_SUMMARY obese status; however, differentiating subsets of individuals within the obesity ST:STUDY_SUMMARY spectrum remains challenging. Factor analysis can integrate patient features ST:STUDY_SUMMARY from diverse sources, allowing an accurate subclassification of individuals. ST:STUDY_SUMMARY This study presents a workflow to identify metabotypes, particularly when ST:STUDY_SUMMARY routine clinical studies fail in patient categorization. 110 children with ST:STUDY_SUMMARY obesity (BMI > +2 SDS) genotyped for nine genes involved in the ST:STUDY_SUMMARY leptin-melanocortin pathway (CPE, MC3R, MC4R, MRAP2, NCOA1, PCSK1, POMC, SH2B1, ST:STUDY_SUMMARY and SIM1) and two glutamate receptor genes (GRM7 and GRIK1) were studied; 55 ST:STUDY_SUMMARY harboring heterozygous rare sequence variants and 55 with no variants. ST:STUDY_SUMMARY Anthropometric and routine clinical laboratory data were collected, and serum ST:STUDY_SUMMARY samples processed for untargeted metabolomic analysis using GC-q-MS and ST:STUDY_SUMMARY CE-TOF-MS and reversed-phase U(H)PLC-QTOF-MS/MS in positive and negative ST:STUDY_SUMMARY ionization modes. Following signal processing and multialignment, multivariate ST:STUDY_SUMMARY and univariate statistical analyses were applied to evaluate the genetic trait ST:STUDY_SUMMARY association with metabolomics data and clinical and routine laboratory features. ST:STUDY_SUMMARY Neither the presence of a heterozygous rare sequence variant nor ST:STUDY_SUMMARY clinical/routine laboratory features determined subgroups in the metabolomics ST:STUDY_SUMMARY data. To identify metabolomic subtypes, we applied Factor Analysis, by ST:STUDY_SUMMARY constructing a composite matrix from the five analytical platforms. Six factors ST:STUDY_SUMMARY were discovered and three different metabotypes. Subtle but neat differences in ST:STUDY_SUMMARY the circulating lipids, as well as in insulin sensitivity could be established, ST:STUDY_SUMMARY which opens the possibility to personalize the treatment according to the ST:STUDY_SUMMARY patients categorization into such obesity subtypes. Metabotyping in clinical ST:STUDY_SUMMARY contexts poses challenges due to the influence of various uncontrolled variables ST:STUDY_SUMMARY on metabolic phenotypes. However, this strategy reveals the potential to ST:STUDY_SUMMARY identify subsets of patients with similar clinical diagnoses but different ST:STUDY_SUMMARY metabolic conditions. This approach underscores the broader applicability of ST:STUDY_SUMMARY Factor Analysis in metabotyping across diverse clinical scenarios. ST:INSTITUTE CEU San Pablo University ST:LABORATORY CEMBIO ST:LAST_NAME Chamoso-Sánchez ST:FIRST_NAME David ST:ADDRESS Urb. Montepríncipe. 28925 Alcorcón, Madrid (España) ST:EMAIL david.chamososanchez@usp.ceu.es ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 110 ST:NUM_MALES 53 ST:NUM_FEMALES 57 ST:PHONE (+34)913724769 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - C842 Factor:Idiopathic obesity RAW_FILE_NAME=C842_LCPOS.mzXML; RAW_FILE_NAME=C842_LCNEG.mzXML; RAW_FILE_NAME=C842_GC.mzXML; RAW_FILE_NAME=C842_CEPOS.mzXML; RAW_FILE_NAME=C842_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1306 Factor:Idiopathic obesity RAW_FILE_NAME=C1306_LCPOS.mzXML; RAW_FILE_NAME=C1306_LCNEG.mzXML; RAW_FILE_NAME=C1306_GC.mzXML; RAW_FILE_NAME=C1306_CEPOS.mzXML; RAW_FILE_NAME=C1306_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1317 Factor:Idiopathic obesity RAW_FILE_NAME=C1317_LCPOS.mzXML; RAW_FILE_NAME=C1317_LCNEG.mzXML; RAW_FILE_NAME=C1317_GC.mzXML; RAW_FILE_NAME=C1317_CEPOS.mzXML; 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RAW_FILE_NAME=C2002_LCNEG.mzXML; RAW_FILE_NAME=C2002_GC.mzXML; RAW_FILE_NAME=C2002_CEPOS.mzXML; RAW_FILE_NAME=C2002_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2158 Factor:Idiopathic obesity RAW_FILE_NAME=C2158_LCPOS.mzXML; RAW_FILE_NAME=C2158_LCNEG.mzXML; RAW_FILE_NAME=C2158_GC.mzXML; RAW_FILE_NAME=C2158_CEPOS.mzXML; RAW_FILE_NAME=C2158_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2188 Factor:Idiopathic obesity RAW_FILE_NAME=C2188_LCPOS.mzXML; RAW_FILE_NAME=C2188_LCNEG.mzXML; RAW_FILE_NAME=C2188_GC.mzXML; RAW_FILE_NAME=C2188_CEPOS.mzXML; RAW_FILE_NAME=C2188_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2218 Factor:Idiopathic obesity RAW_FILE_NAME=C2218_LCPOS.mzXML; RAW_FILE_NAME=C2218_LCNEG.mzXML; RAW_FILE_NAME=C2218_GC.mzXML; RAW_FILE_NAME=C2218_CEPOS.mzXML; RAW_FILE_NAME=C2218_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2226 Factor:Idiopathic obesity RAW_FILE_NAME=C2226_LCPOS.mzXML; RAW_FILE_NAME=C2226_LCNEG.mzXML; RAW_FILE_NAME=C2226_GC.mzXML; RAW_FILE_NAME=C2226_CEPOS.mzXML; RAW_FILE_NAME=C2226_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1131 Factor:Idiopathic obesity RAW_FILE_NAME=C1131_LCPOS.mzXML; RAW_FILE_NAME=C1131_LCNEG.mzXML; RAW_FILE_NAME=C1131_GC.mzXML; RAW_FILE_NAME=C1131_CEPOS.mzXML; RAW_FILE_NAME=C1131_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2249 Factor:Idiopathic obesity RAW_FILE_NAME=C2249_LCPOS.mzXML; RAW_FILE_NAME=C2249_LCNEG.mzXML; RAW_FILE_NAME=C2249_GC.mzXML; RAW_FILE_NAME=C2249_CEPOS.mzXML; RAW_FILE_NAME=C2249_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2259 Factor:Idiopathic obesity RAW_FILE_NAME=C2259_LCPOS.mzXML; RAW_FILE_NAME=C2259_LCNEG.mzXML; RAW_FILE_NAME=C2259_GC.mzXML; RAW_FILE_NAME=C2259_CEPOS.mzXML; RAW_FILE_NAME=C2259_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2275 Factor:Idiopathic obesity RAW_FILE_NAME=C2275_LCPOS.mzXML; RAW_FILE_NAME=C2275_LCNEG.mzXML; RAW_FILE_NAME=C2275_GC.mzXML; RAW_FILE_NAME=C2275_CEPOS.mzXML; RAW_FILE_NAME=C2275_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2284 Factor:Idiopathic obesity RAW_FILE_NAME=C2284_LCPOS.mzXML; RAW_FILE_NAME=C2284_LCNEG.mzXML; RAW_FILE_NAME=C2284_GC.mzXML; RAW_FILE_NAME=C2284_CEPOS.mzXML; RAW_FILE_NAME=C2284_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2289 Factor:Idiopathic obesity RAW_FILE_NAME=C2289_LCPOS.mzXML; RAW_FILE_NAME=C2289_LCNEG.mzXML; RAW_FILE_NAME=C2289_GC.mzXML; RAW_FILE_NAME=C2289_CEPOS.mzXML; RAW_FILE_NAME=C2289_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2296 Factor:Idiopathic obesity RAW_FILE_NAME=C2296_LCPOS.mzXML; RAW_FILE_NAME=C2296_LCNEG.mzXML; RAW_FILE_NAME=C2296_GC.mzXML; RAW_FILE_NAME=C2296_CEPOS.mzXML; RAW_FILE_NAME=C2296_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2310 Factor:Idiopathic obesity RAW_FILE_NAME=C2310_LCPOS.mzXML; RAW_FILE_NAME=C2310_LCNEG.mzXML; RAW_FILE_NAME=C2310_GC.mzXML; RAW_FILE_NAME=C2310_CEPOS.mzXML; RAW_FILE_NAME=C2310_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2312 Factor:Idiopathic obesity RAW_FILE_NAME=C2312_LCPOS.mzXML; RAW_FILE_NAME=C2312_LCNEG.mzXML; RAW_FILE_NAME=C2312_GC.mzXML; RAW_FILE_NAME=C2312_CEPOS.mzXML; RAW_FILE_NAME=C2312_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2318 Factor:Idiopathic obesity RAW_FILE_NAME=C2318_LCPOS.mzXML; RAW_FILE_NAME=C2318_LCNEG.mzXML; RAW_FILE_NAME=C2318_GC.mzXML; RAW_FILE_NAME=C2318_CEPOS.mzXML; RAW_FILE_NAME=C2318_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2319 Factor:Idiopathic obesity RAW_FILE_NAME=C2319_LCPOS.mzXML; 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RAW_FILE_NAME=C841_LCNEG.mzXML; RAW_FILE_NAME=C841_GC.mzXML; RAW_FILE_NAME=C841_CEPOS.mzXML; RAW_FILE_NAME=C841_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C877 Factor:Idiopathic obesity RAW_FILE_NAME=C877_LCPOS.mzXML; RAW_FILE_NAME=C877_LCNEG.mzXML; RAW_FILE_NAME=C877_GC.mzXML; RAW_FILE_NAME=C877_CEPOS.mzXML; RAW_FILE_NAME=C877_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C904 Factor:Idiopathic obesity RAW_FILE_NAME=C904_LCPOS.mzXML; RAW_FILE_NAME=C904_LCNEG.mzXML; RAW_FILE_NAME=C904_GC.mzXML; RAW_FILE_NAME=C904_CEPOS.mzXML; RAW_FILE_NAME=C904_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C947 Factor:Idiopathic obesity RAW_FILE_NAME=C947_LCPOS.mzXML; RAW_FILE_NAME=C947_LCNEG.mzXML; RAW_FILE_NAME=C947_GC.mzXML; RAW_FILE_NAME=C947_CEPOS.mzXML; RAW_FILE_NAME=C947_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1204 Factor:Idiopathic obesity RAW_FILE_NAME=C1204_LCPOS.mzXML; RAW_FILE_NAME=C1204_LCNEG.mzXML; RAW_FILE_NAME=C1204_GC.mzXML; RAW_FILE_NAME=C1204_CEPOS.mzXML; RAW_FILE_NAME=C1204_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1222 Factor:Idiopathic obesity RAW_FILE_NAME=C1222_LCPOS.mzXML; RAW_FILE_NAME=C1222_LCNEG.mzXML; RAW_FILE_NAME=C1222_GC.mzXML; RAW_FILE_NAME=C1222_CEPOS.mzXML; RAW_FILE_NAME=C1222_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1229 Factor:Idiopathic obesity RAW_FILE_NAME=C1229_LCPOS.mzXML; RAW_FILE_NAME=C1229_LCNEG.mzXML; RAW_FILE_NAME=C1229_GC.mzXML; RAW_FILE_NAME=C1229_CEPOS.mzXML; RAW_FILE_NAME=C1229_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1238 Factor:Idiopathic obesity RAW_FILE_NAME=C1238_LCPOS.mzXML; RAW_FILE_NAME=C1238_LCNEG.mzXML; RAW_FILE_NAME=C1238_GC.mzXML; RAW_FILE_NAME=C1238_CEPOS.mzXML; RAW_FILE_NAME=C1238_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M796 Factor:Monogenic obesity RAW_FILE_NAME=M796_LCPOS.mzXML; RAW_FILE_NAME=M796_LCNEG.mzXML; RAW_FILE_NAME=M796_GC.mzXML; RAW_FILE_NAME=M796_CEPOS.mzXML; RAW_FILE_NAME=M796_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1202 Factor:Monogenic obesity RAW_FILE_NAME=M1202_LCPOS.mzXML; RAW_FILE_NAME=M1202_LCNEG.mzXML; RAW_FILE_NAME=M1202_GC.mzXML; RAW_FILE_NAME=M1202_CEPOS.mzXML; RAW_FILE_NAME=M1202_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1223 Factor:Monogenic obesity RAW_FILE_NAME=M1223_LCPOS.mzXML; RAW_FILE_NAME=M1223_LCNEG.mzXML; RAW_FILE_NAME=M1223_GC.mzXML; RAW_FILE_NAME=M1223_CEPOS.mzXML; RAW_FILE_NAME=M1223_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1239 Factor:Monogenic obesity RAW_FILE_NAME=M1239_LCPOS.mzXML; RAW_FILE_NAME=M1239_LCNEG.mzXML; RAW_FILE_NAME=M1239_GC.mzXML; RAW_FILE_NAME=M1239_CEPOS.mzXML; RAW_FILE_NAME=M1239_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1272 Factor:Monogenic obesity RAW_FILE_NAME=M1272_LCPOS.mzXML; RAW_FILE_NAME=M1272_LCNEG.mzXML; RAW_FILE_NAME=M1272_GC.mzXML; RAW_FILE_NAME=M1272_CEPOS.mzXML; RAW_FILE_NAME=M1272_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1294 Factor:Monogenic obesity RAW_FILE_NAME=M1294_LCPOS.mzXML; RAW_FILE_NAME=M1294_LCNEG.mzXML; RAW_FILE_NAME=M1294_GC.mzXML; RAW_FILE_NAME=M1294_CEPOS.mzXML; RAW_FILE_NAME=M1294_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1309 Factor:Monogenic obesity RAW_FILE_NAME=M1309_LCPOS.mzXML; RAW_FILE_NAME=M1309_LCNEG.mzXML; RAW_FILE_NAME=M1309_GC.mzXML; RAW_FILE_NAME=M1309_CEPOS.mzXML; RAW_FILE_NAME=M1309_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1322 Factor:Monogenic obesity RAW_FILE_NAME=M1322_LCPOS.mzXML; RAW_FILE_NAME=M1322_LCNEG.mzXML; RAW_FILE_NAME=M1322_GC.mzXML; RAW_FILE_NAME=M1322_CEPOS.mzXML; RAW_FILE_NAME=M1322_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1344 Factor:Monogenic obesity RAW_FILE_NAME=M1344_LCPOS.mzXML; RAW_FILE_NAME=M1344_LCNEG.mzXML; RAW_FILE_NAME=M1344_GC.mzXML; RAW_FILE_NAME=M1344_CEPOS.mzXML; RAW_FILE_NAME=M1344_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1361 Factor:Monogenic obesity RAW_FILE_NAME=M1361_LCPOS.mzXML; RAW_FILE_NAME=M1361_LCNEG.mzXML; RAW_FILE_NAME=M1361_GC.mzXML; RAW_FILE_NAME=M1361_CEPOS.mzXML; RAW_FILE_NAME=M1361_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1380 Factor:Monogenic obesity RAW_FILE_NAME=M1380_LCPOS.mzXML; RAW_FILE_NAME=M1380_LCNEG.mzXML; RAW_FILE_NAME=M1380_GC.mzXML; RAW_FILE_NAME=M1380_CEPOS.mzXML; RAW_FILE_NAME=M1380_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1044 Factor:Monogenic obesity RAW_FILE_NAME=M1044_LCPOS.mzXML; RAW_FILE_NAME=M1044_LCNEG.mzXML; RAW_FILE_NAME=M1044_GC.mzXML; RAW_FILE_NAME=M1044_CEPOS.mzXML; RAW_FILE_NAME=M1044_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1518 Factor:Monogenic obesity RAW_FILE_NAME=M1518_LCPOS.mzXML; RAW_FILE_NAME=M1518_LCNEG.mzXML; RAW_FILE_NAME=M1518_GC.mzXML; RAW_FILE_NAME=M1518_CEPOS.mzXML; RAW_FILE_NAME=M1518_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1558 Factor:Monogenic obesity RAW_FILE_NAME=M1558_LCPOS.mzXML; RAW_FILE_NAME=M1558_LCNEG.mzXML; RAW_FILE_NAME=M1558_GC.mzXML; RAW_FILE_NAME=M1558_CEPOS.mzXML; RAW_FILE_NAME=M1558_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1605 Factor:Monogenic obesity RAW_FILE_NAME=M1605_LCPOS.mzXML; RAW_FILE_NAME=M1605_LCNEG.mzXML; RAW_FILE_NAME=M1605_GC.mzXML; RAW_FILE_NAME=M1605_CEPOS.mzXML; RAW_FILE_NAME=M1605_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1680 Factor:Monogenic obesity RAW_FILE_NAME=M1680_LCPOS.mzXML; RAW_FILE_NAME=M1680_LCNEG.mzXML; RAW_FILE_NAME=M1680_GC.mzXML; RAW_FILE_NAME=M1680_CEPOS.mzXML; RAW_FILE_NAME=M1680_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1682 Factor:Monogenic obesity RAW_FILE_NAME=M1682_LCPOS.mzXML; RAW_FILE_NAME=M1682_LCNEG.mzXML; RAW_FILE_NAME=M1682_GC.mzXML; RAW_FILE_NAME=M1682_CEPOS.mzXML; RAW_FILE_NAME=M1682_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1689 Factor:Monogenic obesity RAW_FILE_NAME=M1689_LCPOS.mzXML; RAW_FILE_NAME=M1689_LCNEG.mzXML; RAW_FILE_NAME=M1689_GC.mzXML; RAW_FILE_NAME=M1689_CEPOS.mzXML; RAW_FILE_NAME=M1689_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1787 Factor:Monogenic obesity RAW_FILE_NAME=M1787_LCPOS.mzXML; RAW_FILE_NAME=M1787_LCNEG.mzXML; RAW_FILE_NAME=M1787_GC.mzXML; RAW_FILE_NAME=M1787_CEPOS.mzXML; RAW_FILE_NAME=M1787_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1794 Factor:Monogenic obesity RAW_FILE_NAME=M1794_LCPOS.mzXML; RAW_FILE_NAME=M1794_LCNEG.mzXML; RAW_FILE_NAME=M1794_GC.mzXML; RAW_FILE_NAME=M1794_CEPOS.mzXML; RAW_FILE_NAME=M1794_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1843 Factor:Monogenic obesity RAW_FILE_NAME=M1843_LCPOS.mzXML; RAW_FILE_NAME=M1843_LCNEG.mzXML; RAW_FILE_NAME=M1843_GC.mzXML; RAW_FILE_NAME=M1843_CEPOS.mzXML; RAW_FILE_NAME=M1843_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1860 Factor:Monogenic obesity RAW_FILE_NAME=M1860_LCPOS.mzXML; RAW_FILE_NAME=M1860_LCNEG.mzXML; RAW_FILE_NAME=M1860_GC.mzXML; RAW_FILE_NAME=M1860_CEPOS.mzXML; RAW_FILE_NAME=M1860_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1078 Factor:Monogenic obesity RAW_FILE_NAME=M1078_LCPOS.mzXML; RAW_FILE_NAME=M1078_LCNEG.mzXML; RAW_FILE_NAME=M1078_GC.mzXML; RAW_FILE_NAME=M1078_CEPOS.mzXML; RAW_FILE_NAME=M1078_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1884 Factor:Monogenic obesity RAW_FILE_NAME=M1884_LCPOS.mzXML; RAW_FILE_NAME=M1884_LCNEG.mzXML; RAW_FILE_NAME=M1884_GC.mzXML; RAW_FILE_NAME=M1884_CEPOS.mzXML; RAW_FILE_NAME=M1884_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1986 Factor:Monogenic obesity RAW_FILE_NAME=M1986_LCPOS.mzXML; RAW_FILE_NAME=M1986_LCNEG.mzXML; RAW_FILE_NAME=M1986_GC.mzXML; RAW_FILE_NAME=M1986_CEPOS.mzXML; RAW_FILE_NAME=M1986_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M199 Factor:Monogenic obesity RAW_FILE_NAME=M199_LCPOS.mzXML; RAW_FILE_NAME=M199_LCNEG.mzXML; RAW_FILE_NAME=M199_GC.mzXML; RAW_FILE_NAME=M199_CEPOS.mzXML; RAW_FILE_NAME=M199_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2050 Factor:Monogenic obesity RAW_FILE_NAME=M2050_LCPOS.mzXML; RAW_FILE_NAME=M2050_LCNEG.mzXML; RAW_FILE_NAME=M2050_GC.mzXML; RAW_FILE_NAME=M2050_CEPOS.mzXML; RAW_FILE_NAME=M2050_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2058 Factor:Monogenic obesity RAW_FILE_NAME=M2058_LCPOS.mzXML; RAW_FILE_NAME=M2058_LCNEG.mzXML; RAW_FILE_NAME=M2058_GC.mzXML; RAW_FILE_NAME=M2058_CEPOS.mzXML; RAW_FILE_NAME=M2058_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2105 Factor:Monogenic obesity RAW_FILE_NAME=M2105_LCPOS.mzXML; RAW_FILE_NAME=M2105_LCNEG.mzXML; RAW_FILE_NAME=M2105_GC.mzXML; RAW_FILE_NAME=M2105_CEPOS.mzXML; RAW_FILE_NAME=M2105_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2126 Factor:Monogenic obesity RAW_FILE_NAME=M2126_LCPOS.mzXML; RAW_FILE_NAME=M2126_LCNEG.mzXML; RAW_FILE_NAME=M2126_GC.mzXML; RAW_FILE_NAME=M2126_CEPOS.mzXML; RAW_FILE_NAME=M2126_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2178 Factor:Monogenic obesity RAW_FILE_NAME=M2178_LCPOS.mzXML; RAW_FILE_NAME=M2178_LCNEG.mzXML; RAW_FILE_NAME=M2178_GC.mzXML; RAW_FILE_NAME=M2178_CEPOS.mzXML; RAW_FILE_NAME=M2178_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2195 Factor:Monogenic obesity RAW_FILE_NAME=M2195_LCPOS.mzXML; RAW_FILE_NAME=M2195_LCNEG.mzXML; RAW_FILE_NAME=M2195_GC.mzXML; RAW_FILE_NAME=M2195_CEPOS.mzXML; RAW_FILE_NAME=M2195_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2220 Factor:Monogenic obesity RAW_FILE_NAME=M2220_LCPOS.mzXML; RAW_FILE_NAME=M2220_LCNEG.mzXML; RAW_FILE_NAME=M2220_GC.mzXML; RAW_FILE_NAME=M2220_CEPOS.mzXML; RAW_FILE_NAME=M2220_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1104 Factor:Monogenic obesity RAW_FILE_NAME=M1104_LCPOS.mzXML; RAW_FILE_NAME=M1104_LCNEG.mzXML; RAW_FILE_NAME=M1104_GC.mzXML; RAW_FILE_NAME=M1104_CEPOS.mzXML; RAW_FILE_NAME=M1104_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2253 Factor:Monogenic obesity RAW_FILE_NAME=M2253_LCPOS.mzXML; RAW_FILE_NAME=M2253_LCNEG.mzXML; RAW_FILE_NAME=M2253_GC.mzXML; RAW_FILE_NAME=M2253_CEPOS.mzXML; RAW_FILE_NAME=M2253_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2258 Factor:Monogenic obesity RAW_FILE_NAME=M2258_LCPOS.mzXML; RAW_FILE_NAME=M2258_LCNEG.mzXML; RAW_FILE_NAME=M2258_GC.mzXML; RAW_FILE_NAME=M2258_CEPOS.mzXML; RAW_FILE_NAME=M2258_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M37 Factor:Monogenic obesity RAW_FILE_NAME=M37_LCPOS.mzXML; RAW_FILE_NAME=M37_LCNEG.mzXML; RAW_FILE_NAME=M37_GC.mzXML; RAW_FILE_NAME=M37_CEPOS.mzXML; RAW_FILE_NAME=M37_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M393 Factor:Monogenic obesity RAW_FILE_NAME=M393_LCPOS.mzXML; RAW_FILE_NAME=M393_LCNEG.mzXML; RAW_FILE_NAME=M393_GC.mzXML; RAW_FILE_NAME=M393_CEPOS.mzXML; RAW_FILE_NAME=M393_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M489 Factor:Monogenic obesity RAW_FILE_NAME=M489_LCPOS.mzXML; RAW_FILE_NAME=M489_LCNEG.mzXML; RAW_FILE_NAME=M489_GC.mzXML; RAW_FILE_NAME=M489_CEPOS.mzXML; RAW_FILE_NAME=M489_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M516 Factor:Monogenic obesity RAW_FILE_NAME=M516_LCPOS.mzXML; RAW_FILE_NAME=M516_LCNEG.mzXML; RAW_FILE_NAME=M516_GC.mzXML; RAW_FILE_NAME=M516_CEPOS.mzXML; RAW_FILE_NAME=M516_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M538 Factor:Monogenic obesity RAW_FILE_NAME=M538_LCPOS.mzXML; RAW_FILE_NAME=M538_LCNEG.mzXML; RAW_FILE_NAME=M538_GC.mzXML; RAW_FILE_NAME=M538_CEPOS.mzXML; RAW_FILE_NAME=M538_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M539 Factor:Monogenic obesity RAW_FILE_NAME=M539_LCPOS.mzXML; RAW_FILE_NAME=M539_LCNEG.mzXML; RAW_FILE_NAME=M539_GC.mzXML; RAW_FILE_NAME=M539_CEPOS.mzXML; RAW_FILE_NAME=M539_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M637 Factor:Monogenic obesity RAW_FILE_NAME=M637_LCPOS.mzXML; RAW_FILE_NAME=M637_LCNEG.mzXML; RAW_FILE_NAME=M637_GC.mzXML; RAW_FILE_NAME=M637_CEPOS.mzXML; RAW_FILE_NAME=M637_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M759 Factor:Monogenic obesity RAW_FILE_NAME=M759_LCPOS.mzXML; RAW_FILE_NAME=M759_LCNEG.mzXML; RAW_FILE_NAME=M759_GC.mzXML; RAW_FILE_NAME=M759_CEPOS.mzXML; RAW_FILE_NAME=M759_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1116 Factor:Monogenic obesity RAW_FILE_NAME=M1116_LCPOS.mzXML; RAW_FILE_NAME=M1116_LCNEG.mzXML; RAW_FILE_NAME=M1116_GC.mzXML; RAW_FILE_NAME=M1116_CEPOS.mzXML; RAW_FILE_NAME=M1116_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M803 Factor:Monogenic obesity RAW_FILE_NAME=M803_LCPOS.mzXML; RAW_FILE_NAME=M803_LCNEG.mzXML; RAW_FILE_NAME=M803_GC.mzXML; RAW_FILE_NAME=M803_CEPOS.mzXML; RAW_FILE_NAME=M803_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M881 Factor:Monogenic obesity RAW_FILE_NAME=M881_LCPOS.mzXML; RAW_FILE_NAME=M881_LCNEG.mzXML; RAW_FILE_NAME=M881_GC.mzXML; RAW_FILE_NAME=M881_CEPOS.mzXML; RAW_FILE_NAME=M881_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M908 Factor:Monogenic obesity RAW_FILE_NAME=M908_LCPOS.mzXML; RAW_FILE_NAME=M908_LCNEG.mzXML; RAW_FILE_NAME=M908_GC.mzXML; RAW_FILE_NAME=M908_CEPOS.mzXML; RAW_FILE_NAME=M908_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M913 Factor:Monogenic obesity RAW_FILE_NAME=M913_LCPOS.mzXML; RAW_FILE_NAME=M913_LCNEG.mzXML; RAW_FILE_NAME=M913_GC.mzXML; RAW_FILE_NAME=M913_CEPOS.mzXML; RAW_FILE_NAME=M913_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M962 Factor:Monogenic obesity RAW_FILE_NAME=M962_LCPOS.mzXML; RAW_FILE_NAME=M962_LCNEG.mzXML; RAW_FILE_NAME=M962_GC.mzXML; RAW_FILE_NAME=M962_CEPOS.mzXML; RAW_FILE_NAME=M962_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M996 Factor:Monogenic obesity RAW_FILE_NAME=M996_LCPOS.mzXML; RAW_FILE_NAME=M996_LCNEG.mzXML; RAW_FILE_NAME=M996_GC.mzXML; RAW_FILE_NAME=M996_CEPOS.mzXML; RAW_FILE_NAME=M996_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1120 Factor:Monogenic obesity RAW_FILE_NAME=M1120_LCPOS.mzXML; RAW_FILE_NAME=M1120_LCNEG.mzXML; RAW_FILE_NAME=M1120_GC.mzXML; RAW_FILE_NAME=M1120_CEPOS.mzXML; RAW_FILE_NAME=M1120_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1145 Factor:Monogenic obesity RAW_FILE_NAME=M1145_LCPOS.mzXML; RAW_FILE_NAME=M1145_LCNEG.mzXML; RAW_FILE_NAME=M1145_GC.mzXML; RAW_FILE_NAME=M1145_CEPOS.mzXML; RAW_FILE_NAME=M1145_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1147 Factor:Monogenic obesity RAW_FILE_NAME=M1147_LCPOS.mzXML; RAW_FILE_NAME=M1147_LCNEG.mzXML; RAW_FILE_NAME=M1147_GC.mzXML; RAW_FILE_NAME=M1147_CEPOS.mzXML; RAW_FILE_NAME=M1147_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1176 Factor:Monogenic obesity RAW_FILE_NAME=M1176_LCPOS.mzXML; RAW_FILE_NAME=M1176_LCNEG.mzXML; RAW_FILE_NAME=M1176_GC.mzXML; RAW_FILE_NAME=M1176_CEPOS.mzXML; RAW_FILE_NAME=M1176_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - QC Factor:Quality control RAW_FILE_NAME=QC_LCPOS.mzXML; RAW_FILE_NAME=QC_LCNEG.mzXML; RAW_FILE_NAME=QC_GC.mzXML; RAW_FILE_NAME=QC_CEPOS.mzXML; RAW_FILE_NAME=QC_CENEG.mzXML #COLLECTION CO:COLLECTION_SUMMARY A 12‐hour fasting serum sample (drawn, immediately processed, aliquoted and CO:COLLECTION_SUMMARY stored at −80°C until assayed) was used. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For LC-MS analysis, 40 µL of serum was mixed with 800 µL of a cold mixture SP:SAMPLEPREP_SUMMARY (-20ºC) of methanol:MTBE:Chloroform (1.33:1:1, v/v/v) with Sphinganine (D17:0) SP:SAMPLEPREP_SUMMARY and palmitic acid-d31 as internal standards. Samples were vortexed for 30 s and SP:SAMPLEPREP_SUMMARY shaken for 20 min at maximum speed at room temperature. Next, samples were SP:SAMPLEPREP_SUMMARY centrifuged (13,200 rpm, room temperature, 5 min). After centrifugation, SP:SAMPLEPREP_SUMMARY supernatant was directly injected into the system. For GC-MS analysis, protein SP:SAMPLEPREP_SUMMARY precipitation was achieved by mixing 1 volume of serum with 3 volumes of cold SP:SAMPLEPREP_SUMMARY (-20ºC) acetonitrile with 25 ppm of palmitic acid-d31 as internal standard, SP:SAMPLEPREP_SUMMARY followed by methoximation with O-methoxyamine hydrochloride (15 mg/mL) in SP:SAMPLEPREP_SUMMARY pyridine, and sylation with BSTFA: TMCS (99:1). Finally, 20 ppm of tricosane in SP:SAMPLEPREP_SUMMARY heptane was added as second internal standard. For CE-MS analysis, 100 µL of SP:SAMPLEPREP_SUMMARY serum was mixed with 100 µL of 0.2 M formic acid containing 5% acetonitrile and SP:SAMPLEPREP_SUMMARY 0.4 mM methionine sulfone, 2 mM paracetamol and 0.5 mM SP:SAMPLEPREP_SUMMARY 4-Morpholineethanesulfonic acid, 2-(N-Morpholino) ethanesulfonic acid (MES) as SP:SAMPLEPREP_SUMMARY internal standards. The sample was transferred to an ultracentrifugation device SP:SAMPLEPREP_SUMMARY (Millipore Ireland Ltd., Carrigtohill, Ireland) with a 30 kDa protein cutoff for SP:SAMPLEPREP_SUMMARY deproteinization through centrifugation (2000 × g, 4 °C, 90 min). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GC-MS CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 8890 GC System CH:COLUMN_NAME Agilent DB5-MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A Helium CH:SOLVENT_B N/A CH:FLOW_GRADIENT Constant CH:FLOW_RATE 0.5508 mL/min CH:COLUMN_TEMPERATURE The temperature of the column was initially set at 60 °C for 1 minute, then CH:COLUMN_TEMPERATURE raised to 10 °C/min to 325 °C, which was maintained for 10 minutes before CH:COLUMN_TEMPERATURE cooling CH:INTERNAL_STANDARD palmitic acid-d31 and tricosane CH:ANALYTICAL_TIME 37 min #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5977B MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS The operating parameters of electronic impact ionization were established as MS:MS_COMMENTS follows: filament source temperature at 230 ° C and electronic ionization MS:MS_COMMENTS energy at 70 eV. Mass spectra were collected in a mass range of 50 to 600 m/z at MS:MS_COMMENTS a scan rate of 2 spectra per second. Data was acquired using Agilent MassHunter MS:MS_COMMENTS Workstation GC/MS Data Acquisition B 10.0.384.1 software (Agilent Technologies). MS:MS_RESULTS_FILE ST002993_AN004915_Results.txt UNITS:Corrected areas Has m/z:No Has RT:No RT units:No RT data #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Corrected areas MS_METABOLITE_DATA_START Samples C1030 C1131 C1133 C1171 C1204 C1222 C1229 C1238 C1306 C1317 C1331 C1336 C1366 C1453 C1538 C1539 C1548 C1556 C1564 C1768 C1782 C1937 C2002 C2158 C2188 C2218 C2226 C2249 C2259 C2275 C2284 C2289 C2296 C2310 C2312 C2318 C2319 C572 C578 C615 C624 C628 C636 C668 C726 C756 C772 C791 C820 C841 C842 C877 C904 C947 M1044 M1078 M1104 M1116 M1120 M1145 M1147 M1176 M1202 M1223 M1239 M1272 M1294 M1309 M1322 M1344 M1361 M1380 M1518 M1558 M1605 M1680 M1682 M1689 M1787 M1794 M1843 M1860 M1884 M1986 M199 M2050 M2058 M2105 M2126 M2178 M2195 M2220 M2253 M2258 M37 M393 M489 M516 M538 M539 M637 M759 M796 M803 M881 M908 M913 M962 M996 Factors Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Idiopathic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity Factor:Monogenic obesity (R)-3-Hydroxybutyric acid 1085813.929 468711.5309 100593.3953 226860.3601 152293.6301 582881.9763 401551.8022 174509.9376 193018.3008 416143.6021 497712.4126 128782.2666 221188.3791 231366.8516 226702.8748 505840.5513 7734995.489 331098.0617 412713.6086 354592.7221 1086231.103 1627074.516 3494030.474 150532.874 297818.7394 166692.2989 2550680.212 514766.0064 357318.841 230101.8718 280682.2348 143243.0859 852266.8845 6082598.256 579374.0572 1737449.067 556622.7479 167879.953 2787565.314 1822520.655 81240.23232 208453.7234 223176.9045 483852.3864 369392.4247 1399654.899 973839.9326 176085.3989 1403691.367 540908.2767 625468.6666 2619592.28 145253.9528 176477.5007 186029.8902 220142.828 250310.1889 446734.4067 1050851.105 799996.0866 245957.4717 2571882.306 350263.5341 3211294.253 367206.645 918295.8581 336057.1675 155596.2756 174320.9936 329591.7582 653667.6234 468022.8572 751146.3509 388888.9788 226860.4539 285131.4691 5293920.425 238576.6391 987511.1846 170268.396 570156.7543 1064703.832 1648597.806 745436.3358 188432.8106 445771.9246 496722.6029 412236.0585 413854.2803 275135.2571 388717.4921 377261.6297 8770000.176 427959.8924 156281.6401 6678474.873 244039.461 595761.8185 717359.4372 636697.8452 73702.55323 278819.5329 1785657.007 2149853.062 146141.8774 485643.0313 155391.2965 582802.2353 1028719.6 2-hydroxybutyric acid 102163.9902 54637.17572 19384.36767 17054.83205 16351.58694 86825.20959 58099.21036 49588.23442 61170.3872 97191.95179 105295.2332 28630.76333 26348.78983 43110.96532 46665.11102 42385.92033 54057.84519 62255.94906 62307.43174 63055.22822 101897.1788 91879.61521 135034.6072 40162.00753 54100.06602 28081.62991 53256.43475 58459.64834 55761.18446 38636.76818 31248.86072 21556.49138 108060.9767 54387.59631 55170.88841 62638.57324 63523.26663 69365.08909 94122.22523 90407.43775 50815.41681 65221.59802 47235.22248 34548.76362 96315.77847 79592.62806 36065.80161 52070.44177 81855.23606 39321.67722 67193.5955 145467.8005 42902.17086 42733.12787 34777.861 31730.60662 34207.01475 70617.29574 34245.57316 35136.61457 58793.82233 52808.46868 42852.20501 69974.1297 76300.17408 56418.94401 54662.34279 19070.6217 37806.40897 41140.62982 63545.33224 23278.52636 54322.8726 38283.31992 48320.6416 34108.55308 123634.2209 48252.17904 65210.70247 39646.22213 49355.686 64501.60197 85736.13572 62950.66391 60350.49187 51042.43313 76834.40796 61425.44803 43036.65328 39994.88144 54197.75594 49962.80057 59035.73294 60459.03261 44675.89866 194796.6666 52571.78208 38294.20791 75299.94694 75350.73784 35208.38531 50640.9801 89313.98913 94943.97988 27880.65287 40121.21383 33590.82396 44697.50212 76415.20014 2-Ketoisocaproic acid 197310.954 154607.0494 96624.98594 44653.45523 60880.99121 295411.9728 176898.551 132831.789 151737.4041 258533.8391 148851.6988 81908.50367 89342.85451 108555.4826 130571.6299 89849.77281 52363.36263 114923.36 124277.6222 201828.7501 132096.1151 116876.9918 137351.1649 98986.72802 109484.5239 90388.45474 74112.39943 81267.68312 104780.7111 93220.44042 73904.24894 72141.71986 186846.9832 120965.4097 110667.9867 102679.8475 108378.6963 238952.7548 128054.2352 140963.7447 40906.23591 144132.9152 135321.4274 62671.02745 164552.6662 143401.7266 79974.88616 134449.1598 128256.4441 98450.58896 124294.4566 256385.3238 91235.59122 113812.9391 93693.40587 176634.7532 91281.24946 143633.7877 78244.75906 157828.7718 143743.3877 88933.7282 148955.5729 156468.48 115835.7133 71162.56539 132638.6318 73326.85332 117768.0451 106818.5663 97910.19762 71703.28849 92017.1762 107413.1733 97730.84592 169416.7831 152709.5225 140289.3382 117190.7456 81777.49046 82474.4329 124601.5994 95441.52055 85840.89658 117444.3613 123167.2225 115916.3951 158232.8427 65576.94989 179109.2411 128196.7769 142851.0434 100837.1688 165199.6968 221502.596 207458.1804 130621.1629 115917.3571 184943.3383 190775.322 111886.2759 99894.22564 121697.9376 113099.0152 62208.59168 94688.55512 63642.59107 89672.6616 158781.5454 2-Methylalanine 719525.6236 566747.3394 355552.0684 463971.1244 324572.5022 1011190.811 522823.4761 649099.6554 745960.1817 844866.9156 1069953.969 424071.5303 259653.4183 257808.6662 467526.2017 897344.8326 720662.0775 381459.1176 298561.3362 649354.661 624564.7148 703732.9923 1228418.351 606873.9846 1201697.377 285490.355 283992.3405 708234.3339 100487.4853 423853.5271 339342.5768 110804.082 839488.2722 545976.8764 771494.7314 629813.4818 426591.9272 519197.731 603378.1075 991651.7649 359917.7033 831369.6346 374392.1287 466016.8214 934001.4098 793823.4857 318185.888 493364.275 981902.8839 727719.4693 349855.5977 1203308.444 377503.9704 598393.3935 174886.0579 160279.5043 299420.7744 631930.343 409953.0961 417159.3335 499422.2714 580877.031 11400.08375 28876.75347 487097.0731 369612.8837 540511.6164 247346.6193 458098.9236 477980.2466 548768.2828 69650.01532 502457.1797 547838.5997 448042.9039 365514.8625 787378.4615 329528.8816 737019.3361 447393.7301 480551.5781 756044.7575 820437.0177 346177.6982 475830.0019 475792.054 534853.9729 920522.6914 369144.6716 123682.9458 569083.6108 87859.04273 760799.1991 467389.7677 785058.7291 1500262.152 373240.2251 331841.0976 975902.5353 674261.5337 200895.0985 567066.9167 742179.1001 541416.405 437508.3592 367366.3993 210449.0408 443476.7837 865109.6281 "3,4-Dihydroxyphenylglycol" 149359.1181 147010.2713 154015.235 63963.79601 157594.4909 225251.966 214842.2345 146696.5518 166568.3034 263291.6906 136829.9962 163114.1667 181366.846 139128.6803 240703.7038 118441.3677 108171.1596 146113.2183 68784.99968 224588.5322 130451.4286 166450.8874 198955.8704 80458.68689 135792.9094 146552.5021 166040.8538 132165.931 235996.9077 176256.3352 130350.1663 111374.4043 160687.158 211034.7806 108264.7353 175935.267 205707.3472 172390.4116 135020.7397 220134.0746 87223.28423 153057.7941 149824.0414 83663.5278 150430.8769 131205.0227 536648.7501 166245.1407 100143.9207 166782.144 110393.3406 268717.7693 174186.6185 138384.277 462843.9031 410583.8803 210589.9844 161774.9725 160319.668 152035.1244 122991.2611 167012.2103 749320.5628 135192.6649 175052.3634 78597.91088 162660.1656 180785.9977 99363.15426 194426.0217 165278.8522 109896.1553 110149.6239 127315.5071 169379.7744 149382.3606 192349.7602 124481.8876 150776.3216 99100.00596 120754.6394 107545.6492 178290.9604 101458.2212 188936.134 190296.135 134233.0999 126242.9817 142948.5307 470733.6515 167511.6219 131440.7986 88124.71639 140158.3653 166538.2768 108461.4001 126994.7462 194600.7957 144521.8309 197725.9783 81458.93445 129322.6134 143299.3709 119995.9485 115070.888 140915.3675 177667.0519 172500.34 187566.6355 3-indoleacetic acid 86029.12908 33139.23325 21467.07762 18796.86284 16465.43069 32368.57524 45241.67399 29805.31564 37702.48763 65619.36458 39195.08461 21992.67186 23794.74066 26169.45239 31261.3461 75378.86348 15803.2573 27915.83043 16551.14832 22074.19196 24598.75763 15724.67403 21507.80385 56388.79374 27916.95294 44518.38313 20608.56176 21810.94512 29781.28651 19094.83386 22145.40508 26980.91374 40434.51612 26633.47871 33955.4044 25662.40896 26431.76802 34411.72497 14351.99865 149148.1903 20512.84581 24054.26421 19841.38653 13291.82389 50657.7329 25983.97166 21807.08625 25414.82981 33875.89591 22020.88435 25737.66248 45331.84915 21330.60579 19060.34217 22834.23143 40640.7776 140915.5457 39200.59836 13940.96123 28991.90112 26596.46984 25814.23328 23894.74276 23884.00382 24647.13685 10462.80537 31427.09457 20498.89402 27407.31313 27667.65439 23494.29605 19480.25702 28761.39117 17281.97966 26192.30096 35470.14373 40830.90774 21030.46344 44519.74253 38217.72962 11846.02328 30499.36351 19308.74658 14749.0344 27743.96146 17991.22212 24436.62156 41669.97832 16478.93702 23562.74368 19173.8121 14961.83147 21985.89074 35406.16432 76949.48505 35383.99198 47274.95319 23039.47248 60713.55519 47586.31961 22640.25473 35181.84065 26634.1982 35922.79793 15997.94049 22932.64951 16255.14516 21604.60837 51022.23218 Alanine 11533665.76 6517735.516 7066238.609 6902973.548 7461705.052 12157213.56 8999652.26 9717695.598 12885186.23 22122008.31 10436662.59 8925758.444 9792334.535 7800183.141 9315514.916 7391757.805 5353288.257 9014492.149 6877747.296 12413575.15 8955602.738 6972927.344 6868322.724 10104088.07 10641870.63 6693644.068 7250291.066 7142726.453 1780774.84 8223261.821 5990245.782 1151646.403 6089763.724 6854261.412 6296208.02 10449259.56 8803398.914 14855296.99 4855030.555 8390959.472 5691212.683 7124070.507 8651663.846 8717339.369 11984170.25 8416115.132 1159269.323 11392450.04 6772444.697 7546653.433 11863612.24 6119511.407 8549371.54 9547314.475 1398756.33 2748102.839 9684562.061 10648900.64 5313792.495 6874541.264 5945898.368 5777108.229 815220.608 241945.3279 5038299.279 7822200 7508967.02 7997234.274 9544610.096 14964450.78 6670579.922 438934.9557 7577813.87 9430768.649 9161249.922 11229518.7 8211170.995 7965788.6 7000680.918 7128973.445 5916635.765 9678021.115 7375764.839 7429937.537 9702731.807 8402962.261 6493553.661 11507895.88 5043769.358 1583336.083 9573429.246 314992.8165 8348835.117 9777379.687 12768566.32 6678204.335 10545677.62 6228220.409 11620799.62 8939138.488 6182860.666 9280591.183 6644358.514 6763828.787 7414772.389 7096236.239 6460555.526 6657513.084 5885023.769 Aspartic acid 98511.77871 57615.26127 67802.57338 29061.0474 32088.84078 83563.38885 40060.17511 110784.269 107324.93 142097.4452 76851.87276 74458.99441 68987.74568 138704.2546 97332.24257 41598.67158 53763.99305 50419.8238 77206.25852 121105.7993 89103.84922 84961.74985 120826.4467 51039.86026 60244.90487 50581.50536 72592.45133 79644.92668 81578.87335 88298.52566 36623.29519 86279.33354 74891.88696 88395.81237 75832.57439 137851.179 146784.6699 102088.7151 30489.57547 123336.6442 30102.99567 49283.92195 105692.1216 39049.79077 83247.86996 89231.02159 27192.66154 103779.3527 78264.34828 63108.09807 74381.01597 126501.4271 49325.94281 84822.19152 39292.67771 93730.24998 67898.73731 145788.3752 51863.28328 70261.67748 53474.22995 100133.3514 23569.72103 12016.09223 71778.25766 41433.10649 52685.39261 44528.73358 67905.25629 85669.60029 94602.27249 42961.11794 71810.46852 59228.44762 48336.9521 70368.11758 89936.32128 56438.80064 85095.19777 69452.9887 47877.74738 67908.62152 87133.58052 46061.7792 64869.59044 52113.10119 40710.67959 155109.7141 48123.10115 54314.42033 72957.42954 25493.3467 141575.268 141464.8036 108859.5893 43790.47476 86713.30135 80246.8021 133630.1668 104768.4556 52712.64927 82680.89823 94892.05759 129585.7154 40447.86924 63733.19471 31710.73485 99101.78197 85015.34948 Butanedioic acid 11502.91417 9789.589393 7229.775063 4438.853687 4035.571934 13156.58359 7267.367272 13017.19954 8275.124968 13448.68323 8990.213887 6461.521816 6016.240233 10463.88927 8485.496389 5930.711819 6028.301213 6778.211637 4824.776886 9043.407253 10706.06746 7854.628555 8322.393782 5640.304024 6593.809433 8395.655144 8378.455912 7648.085072 19419.24935 8082.00774 6044.832882 8624.899265 12947.95217 16127.6931 8187.07509 12970.49133 16278.79895 9560.937454 4683.947045 10706.46511 3374.731971 6131.842511 9845.536178 5450.874831 8290.405524 16900.94919 5726.145656 8359.74435 11063.68209 9750.642778 8680.328392 8680.485867 5441.714377 9893.401085 6344.755556 9616.50074 7059.038577 13993.69033 5671.747444 8767.955528 10516.82319 8289.430815 9779.06904 9773.263835 7055.291751 6091.791001 7141.301708 8723.063385 8620.076547 9970.942871 6829.211327 4472.597454 9040.195722 6139.387023 5761.563726 9408.950122 11359.25958 5540.366539 11181.23278 7481.790104 5466.516887 9481.739524 7507.536215 7111.520066 6892.544428 5859.112625 4849.815991 18086.45827 5785.923989 5744.671668 9635.482628 3599.33375 8556.82368 12733.85203 15207.79354 9813.107234 10685.80606 8030.353386 13540.91869 11376.5806 4501.801512 6316.81848 8639.754101 16137.65039 5233.500766 6226.715545 6221.125451 8358.026345 12052.32092 Cholesterol 2502092.814 975998.7263 1480254.58 1788422.008 1277059.176 2438137.554 4298791.47 3747179.843 3106255.307 3446707.273 1767397.706 1593017.742 1406520.274 1030548.736 2411725.725 2069726.139 1689126.858 1475754.768 1385274.42 2435100.736 2819958.913 1293046.276 2906113.142 1733437.292 1747001.657 1346189.246 2043069.888 1776184.27 1662248.927 1164414.473 1056612.808 2531545.532 1436693.884 1479358.895 1352324.847 1747394.529 2793403.366 3691466.116 1111801.118 2232554.805 1295996.511 1389387.571 1980896.963 918613.6571 3033437.666 2655047.038 2307587.501 2544863.995 2670654.354 988814.6419 2566372.427 2457474.56 1912482.196 2527510.104 2459990.834 2184186.148 1801611.427 2602217.719 1634397.633 1023360.891 2228652.334 1802780.459 1718929.925 1333197.083 1354772.573 1070488.137 1561385.791 1172100.611 2306623.135 1908274.675 2158821.343 2466715.495 2343974.802 1197990.127 2331860.094 2168160.602 3474111.312 1870102.46 1886640.344 2615223.071 1238841.989 1589118.397 2986200.194 966984.335 2278034.918 2349315.215 1865328.869 1796637.648 2676252.885 2379509.058 1679246.46 2416314.689 1837258.405 1801075.477 3092184.828 1942934.138 2077421.5 1753536.935 2432659.833 2172695.142 1429752.338 3473619.946 2212591.481 1979237.462 1180176.451 2926349.152 1354458.093 825038.6222 2214289.277 cis-9-Octadecenoic acid 79440.65052 55546.88399 27261.09359 38008.64958 52005.96331 96529.78347 132577.4825 53924.47696 106677.432 89403.78106 50704.66901 28917.65807 49026.4381 53283.98924 60633.14367 42534.07327 87219.35273 42127.31122 44820.69695 90654.79579 216784.2798 89508.52311 126595.1701 27637.98517 50707.01771 45990.1701 129585.3164 115123.1074 88933.08864 80198.79815 40893.89326 44976.43112 85709.86046 159456.3087 33958.65671 123945.5847 75223.95899 100916.8631 45025.83251 62575.35392 10579.92303 35509.33914 65709.62635 51325.32768 73972.54868 120922.6752 41631.03371 117074.6403 79199.33279 66938.30404 83311.38676 105149.812 54226.78332 41826.71099 42754.33424 31579.80326 75232.95776 62382.998 77929.97049 83407.26946 41173.48606 100757.787 67579.21647 56030.54975 68332.79522 92706.35063 93198.14111 44825.74158 44525.2978 60800.85981 62003.51867 35666.82797 40973.88606 49643.69024 66074.60481 90772.29027 86257.06714 22927.77104 115695.619 23632.64312 40640.30365 68780.94719 136668.6996 78121.34895 83384.26836 65815.10208 44154.90201 50669.92162 91567.30288 67938.32342 89645.59727 39374.98577 101026.5444 61060.05205 56357.58971 65983.30957 81164.69589 77165.39862 56615.09377 110743.3489 22945.24972 67274.01281 83382.08136 109340.837 26766.89015 62762.03853 27366.50509 75805.89549 62952.93758 Citric acid 73599.60927 73266.1038 26143.48021 15020.73249 18343.31601 52891.89715 32761.35103 55206.40916 40858.33342 108378.9423 37354.61719 39204.8567 27735.93674 20653.23657 49736.43526 18555.80354 27388.41852 30551.96173 15502.67348 55797.97902 62309.24507 50881.80119 188962.2186 48707.44805 22246.72519 66472.94806 78839.87008 52323.89434 60263.55018 48148.96266 11468.50902 52974.20645 35331.75994 158315.9974 123582.3382 112880.5088 72335.17615 55860.07904 14862.45919 90860.6355 16096.02496 33400.15536 44357.72397 15022.23998 57996.26614 65890.79275 24107.17271 47534.67356 83309.07169 52262.3237 45100.04453 70923.84509 24796.26549 45192.4481 20685.81139 49504.38262 34128.15258 85480.10561 27082.14437 76647.50155 24272.57083 40309.40466 31127.69479 30580.11195 43308.72267 23483.33564 39641.38385 25356.65136 38883.61152 52395.1423 34729.69537 21674.86642 28747.61769 28939.96786 18661.23057 28242.83965 115654.1099 14694.53424 84908.75739 33774.09944 20165.65079 31871.42472 67116.75198 36890.3285 23545.4958 22823.01234 10833.45032 88963.50278 39889.6459 27533.38872 57594.09514 13388.98509 58543.43655 51075.86234 67438.72844 183277.6398 89393.47228 22041.68994 88026.18424 79648.8688 12750.94171 50105.89624 56356.73021 60002.49247 50782.04254 47433.63882 24275.16149 65356.57031 76026.16368 Fumaric acid 47219.64531 30511.22947 31807.0361 25457.51261 16746.59683 33746.4528 26469.56284 43614.92744 45835.71596 83997.63472 32638.01565 36813.42352 26594.44985 41290.10128 40464.49658 50687.21111 26578.22345 28275.74432 22879.04139 46178.7869 47932.99179 31857.48411 28774.3893 26320.52972 49501.89202 25299.56488 48922.57339 63543.37102 21771.85384 36725.77911 22383.80003 50530.97895 41806.83815 46163.67989 66258.28887 28809.9929 57372.67393 53573.86117 37655.74275 55586.89561 20305.64524 43796.30982 42668.02226 26441.08757 70919.48946 50018.14617 54764.85358 48722.97315 51132.62944 34379.08296 48421.04031 79386.25406 36474.88793 40468.7721 45000.43787 67825.60535 39889.08766 59774.66065 28867.58365 18257.87991 38551.26022 33539.20902 56221.3635 37180.67219 47227.28073 18134.34025 33164.60306 49358.77529 16101.03402 28126.62825 40478.01707 37761.93759 43580.46808 34265.95032 40840.58923 38118.05739 40718.41992 31924.88213 43393.77302 45096.35735 34384.47206 35066.9935 29556.98511 28191.89893 33436.89246 51967.33674 27822.61875 46024.49585 39102.94136 56244.66989 36174.29942 42570.51979 40641.49464 38641.28112 58625.80923 37734.58442 35076.41414 41883.0459 42564.00084 63188.28061 34112.48008 62388.57344 40363.78858 36128.88951 27557.13092 28576.29635 33016.70254 24311.32459 58417.9786 Glutamic acid 270589.1066 173757.4809 153618.3657 121138.8496 94683.49866 299159.4401 96009.36648 282758.5462 222621.4327 441475.882 190261.5479 125800.728 167449.8472 496910.2965 159007.0594 95710.69928 91436.34616 102643.4753 67615.16404 353297.4972 279122.5982 158072.6898 327927.6508 163479.2625 195249.8347 128229.4125 207162.978 186987.5574 136535.183 299202.1435 49410.39717 128588.4669 113255.4558 324563.7183 159647.7307 322053.6456 356793.2377 224937.0207 42672.81686 437849.4152 39495.23661 59254.24826 197686.0476 327068.4612 342149.3179 196603.3568 36942.0228 200565.0525 196495.0295 177303.7529 170968.335 316912.6574 98499.95989 170374.9937 82288.17113 161494.4614 168147.4635 428220.7546 78657.74859 159763.5098 75158.64296 266381.0627 20474.23539 146800.3653 149759.7 76442.26067 128954.1329 71513.4045 116279.907 229409.3612 255664.8302 85493.91716 170317.9759 166167.1295 80146.43715 171983.2495 129771.566 75307.06179 138549.182 149730.5621 88812.77438 196672.0298 267172.4832 118883.6531 169673.5989 152632.5957 63724.98126 461070.0341 123020.8875 83692.85893 210668.0643 34705.63491 236711.7055 263463.935 336178.0381 79215.45206 245222.3438 164984.1504 529613.9675 260860.3128 75460.70367 236310.9892 208995.153 284078.115 96116.10845 147872.6909 67717.73057 310115.9905 179047.2544 Glycerol 2609117.3 1891928.333 1114588.465 1051107.422 810951.7325 2407226.508 2516630.179 1579870.807 1603599.316 2624263.997 2861523.808 1103132.447 1223909.471 2192780.277 2490572.692 1578082.709 1883331.385 2999858.441 1869210.585 2137571.864 3413086.529 2264300.199 2347876.378 1325316.632 2298122.623 1749795.396 5394434.616 2504548.745 2163083.962 2289821.854 1414210.198 1337707.846 2453810.784 4830619.752 2147797.633 3845975.948 2957049.881 3371781.596 2857412.474 2219093.861 688382.205 2334810.352 1922482.317 1434056.707 1926557.635 5144654.26 2123309.181 1812614.254 1772041.217 1833699.386 2452316.204 2109513.156 2349036.301 1627319.451 2242461.383 1711799.401 2314750.372 2912018.351 1250470.775 1553097.182 1696039.068 2314586.491 4836262.458 2413285.974 1979883.391 2583633.155 1804411.322 1164602.883 1428096.322 2438925.584 1693649.175 1266710.573 1817022.649 1479558.451 1958968.836 2529930.596 1384459.3 1029427.713 5176362.088 1444790.588 1328694.19 3541116.134 2012688.597 3453920.648 2899489.826 1635089.773 1250057.367 1725278.751 2100607.419 2949199.932 2790496.866 1597201.99 3077361.499 1960365.503 2155706.229 2468397.345 2551273.738 1936277.538 2171189.774 4510683.711 1330059.112 2008262.881 3983026.537 1728523.433 1205665.093 2133141.891 2663463.08 1539294.863 1979250.441 Glycine 2940713.084 2256882.746 2749027.031 2150281.078 2217337.442 2626756.409 2246969.365 3309671.966 2163252.476 3674685.952 2606943.291 2282153.943 2235935.595 2316714.897 2348390.554 2601330.609 2104614.864 1883476.78 1540852.275 2828618.567 1786653.784 2271852.08 3007923.631 3285714.747 2477069.258 2276056.347 1802017.91 2346654.266 1017044.063 2943097.253 1617712.957 3656511.853 1797414.126 2622419.416 2589765.527 3801226.706 3503417.151 3345251.08 1949205.912 3021152.538 1444195.766 2179390.844 2480514.055 3672983.369 3312785.189 3362478.334 1881811.893 2557561.44 2782127.778 2789814.497 2767381.117 2502410.308 1468768.078 3855114.758 1533881.858 3199329.423 2376798.744 3799003.346 1782679.558 2198964.528 1410046.161 2265793.182 3012054.71 2801771.346 2052121.561 2053780.393 1736983.03 2726428.155 2601457.952 3727641.502 3280870.789 2252884.082 2649849.533 2979460.711 1663811.49 2217536.071 2120458.901 1857097.63 2185857.909 2224528.008 1557890.615 2486307.174 2394299.933 2021877.749 2438667.112 1766522.274 1527163.054 3462440.832 2042288.858 2033918.765 2681171.567 2057384.71 3168665.282 3715290.416 3369611.031 2662416.675 3790039.651 2586241.134 4332425.46 8849327.207 2152606.431 2737608.959 3591228.183 3765211.36 2198770.873 2284116.43 1377212.435 1809499.333 1950420.268 Glycolic acid 32763.51961 29339.178 32414.65415 14407.83728 23690.44413 38911.45161 23434.61495 26656.47485 30119.40495 33261.87748 35427.99997 22800.36928 23887.9356 24711.68715 37835.22657 21690.3558 20082.79379 22496.80375 17070.18558 36639.76748 35183.63763 28508.84966 26147.2894 27522.30723 17799.71433 33912.89233 23650.68792 22747.01705 45863.79494 24371.37151 23192.24818 19065.56214 40452.38783 41955.33667 26071.31362 42841.80445 38513.65078 38342.46474 19858.78297 32711.53133 17545.91376 23950.84968 32663.75992 43169.26656 32492.82106 40802.26969 21939.47414 37105.80851 33490.20037 32639.81736 27142.14252 28267.94179 22930.95714 34648.78546 18220.5046 29105.54886 31212.71265 27844.10325 23143.66658 28664.01595 27079.02659 25913.54093 36901.77447 22807.99002 29315.12471 23371.31423 27574.51822 25110.68338 26014.83549 30975.30613 23242.95108 11123.25074 39049.65354 22099.84616 22843.20214 25317.54235 31792.44869 21742.90198 34692.39379 43251.10839 19101.75287 22542.23075 32203.48495 24514.49513 27002.58263 27390.32688 18359.91917 37914.53336 18132.54722 22790.1681 30521.90926 13001.70278 30273.00175 31343.50763 54960.56884 34710.34692 32248.04311 25710.2207 31280.26576 41128.42009 23785.30167 24508.63888 35791.94454 26095.59802 25873.02289 23485.41309 24375.6372 29487.70298 36723.15442 Isoleucine 2203466.915 1677580.799 1570766.944 1427486.61 1644086.367 5345037.449 1751043.059 2237061.751 2234001.315 3182806.357 2571221.566 1622961.528 1521569.119 1385593.308 1984922.29 2152748.77 1023406.331 857695.288 1039359.264 2799522.596 1818180.749 1786999.157 1908680.898 2276839.266 2688016.343 1568227.268 1417798.426 1596194.566 647073.0766 1886834.372 1202144.262 1078738.864 2312817.105 1265094.501 1433464.53 1602579.093 2114784.84 2242339.85 1620404.071 2325669.93 485316.4097 2046746.238 1584005.411 1786176.312 2285341.104 2313294.222 787209.8044 1831449.67 1808647.115 1635729.63 1499865.043 3461834.176 1412235.538 2203495.361 915694.9216 1741233.172 1178507.674 2023778.772 1066474.693 1770314.745 1620783.017 1536897.008 121990.2786 268570.0364 1205991.428 1044550.261 2372325.879 1164498.662 1952534.944 1825892.645 1320143.728 545687.1086 1723008.261 1818247.572 1416336.383 1600962.565 1725204.6 1632921.12 1553497.145 2658751.973 1487541.046 2313353.606 1597839.89 1237368.444 1519354.542 1961612.134 1131971.248 2545338.584 1063045.523 1043335.068 1884491.319 371147.5305 1609883.68 1962546.491 5070567.682 2481434.917 1541845.025 1430062.829 3887396.129 2943693.784 1167347.918 1829036.514 1445191.426 1293470.552 1352126.022 1691319.562 676671.8563 1581742.558 1957929.055 Lactic acid 18475349.36 10780065.9 10092340.54 6117301.293 8359716.067 25900777.5 14141748.35 12764437.82 18111861.07 20377114.11 13331306.34 10543429.07 13487982.61 16432199.79 14489673.35 8229234.169 8327180.511 26165796.35 13210003.71 21077963.27 14007374.64 12828277.99 11688165.13 8625395.764 10803088.65 9197691.096 10762559.17 11052828.46 8438377.442 9704004.927 9002757.858 10197742.66 15324626.97 23314469.49 11019959.08 16213922.5 17269731.67 24113819.06 8893349.113 13741256 9900886.811 5415162.062 14886786.02 8418078.857 11923317.03 11711633.53 8664306.329 12415853.61 13007140.58 11064571.04 16841168.12 13516223.42 12702420.63 13427870.25 10223219.73 15177487.05 14373321.4 19734324.55 9501022.329 11813656.13 12098119.26 10733444.79 15639487.88 8257400.372 9267823.766 12112803.95 11517567.37 9059352.115 13484906.07 17144473 9487146.08 5790545.025 15647852.55 9101204.954 11987975.16 14749489.37 10145407.39 10159355.99 8138984.59 10350517.16 9268761.903 10828089.2 12136000.94 12176425.2 13173970.01 11977654.46 15609422.41 23621238.08 10379174.47 11748369.41 13073691.09 7441466.349 14547962.45 15324294.95 17346340.07 6377435.32 15529495.13 13199427.22 15313830.28 11786488.76 15458013.08 10163964.8 9993611.174 12950998.4 6127359.268 12082415.51 9058375.403 11701220.44 9816722.488 Leucine 2173187.251 1490335.09 1377712.076 440851.1017 639456.9511 2363394.401 1365518.478 1675361.97 2280747.567 2710006.32 1899056.158 1412048.935 1361248.334 1498502.685 2100793.551 811920.484 1039684.05 999995.099 1123941.884 2339869.383 2009603.819 1526929.78 1515331.554 687296.006 723156.328 1362339.027 1229070.316 1495060.764 2262991.95 1699798.8 1179082.102 2411650.474 2040860.746 1215454.203 1295217.961 1531492.719 2027633.872 1753702.732 1217454.948 1882840.037 564388.6584 1500499.172 1902138.7 542794.1014 1066209.776 2149721.471 2043870.674 2055652.473 1717843.407 1239320.698 1284506.442 3863320.893 1200109.14 1754355.233 1689395.776 2779927.668 1288218.9 1964649.306 1111253.421 1605377.949 1531953.735 1628576.019 3328382.134 2125024.167 1489304.953 1213412.461 2009561.654 1074476.672 1470175.078 1573208.578 1392565.77 1429535.058 1323541.329 1505109.572 1218701.15 1667253.923 1389666.712 1631210.488 1681390.268 1801726.891 1347335.36 1033410.18 1461336.384 1154844.51 1310096.936 1494192.108 1280729.573 2343673.847 659941.2218 2324319.044 1769639.747 1720902.016 1722989.171 1611362.523 3070059.213 1730792.485 1526057.816 1727200.71 2628701.17 2316451.454 1147201.022 902482.2437 1603304.142 1487416.365 1159024.341 1338493.612 717846.4251 1682863.445 1807214.872 Linoleic acid 179951.3575 164813.6202 66399.75262 177210.3708 141114.552 414296.582 432625.0997 160270.5045 304959.9164 324852.1818 142735.0568 61589.42317 111131.4905 128974.9799 167436.4339 199020.4539 139400.7678 103427.0723 112760.1806 382845.9592 565236.2978 207683.8401 391736.1129 151451.2503 260884.0355 144847.8029 650877.1265 438646.165 236224.6811 251644.2151 76295.20567 92990.37877 248047.8032 540356.2481 85592.83164 220303.3032 125771.1545 370361.6349 76935.16471 436070.1473 21423.99661 96141.41975 234404.7443 139833.6293 284483.3888 361193.2182 115675.6059 346571.8669 338751.0906 134882.3725 239116.4483 422439.7444 85515.85884 156388.9862 94061.04042 80343.45215 228245.173 214194.5487 164876.0018 218316.6064 114980.0526 336369.1605 122051.9147 148926.5375 166296.0454 190541.802 233392.0829 101526.9275 180213.6683 214613.0559 235121.1931 102678.7195 163894.6914 134314.9153 177663.0445 320568.5132 206261.1253 64475.99189 337963.0933 79202.84199 91274.67808 248368.6219 406440.8926 221396.7969 243111.0449 153472.0044 84036.14522 152877.0861 430482.7512 258705.4593 339528.8326 98889.08052 271504.104 150172.3161 187300.3733 300680.6523 259849.9144 201660.2542 179741.371 413546.95 66239.46187 265063.6422 277664.4103 110741.5545 73056.37462 261498.8979 63216.16087 199639.2721 223468.0294 m-Cresol 1031817.867 283915.781 122151.838 156300.3261 326148.1199 126074.92 844115.3542 585377.3994 481754.1525 249208.5182 242450.9013 530240.801 264780.9073 705494.6756 526452.2605 459768.4661 59710.28371 563224.6942 105937.2694 99625.32946 180424.5316 162379.4277 332341.4708 508405.9501 217508.5637 738332.801 156740.0855 296082.8514 123024.9318 401053.3529 175070.5533 272279.1274 102331.654 291860.4176 205952.3789 430699.806 71174.07326 284281.0727 105405.5111 460470.4522 191420.5551 564684.0525 438280.9224 136474.5996 357113.1183 620054.6523 436796.1485 236327.7502 302151.5094 300182.5512 154613.2659 959788.2462 255693.5536 106219.163 323237.5628 225857.5618 222068.4921 807164.9026 312187.309 259697.9564 122555.2236 95011.43124 289397.5132 358760.3444 580831.5061 116758.5824 137758.8751 265139.1579 184938.4527 602968.7194 208338.323 167128.8921 340527.3751 296605.782 289200.7843 212018.7891 643246.9669 205716.837 827225.1938 323895.0542 353243.4941 617219.0774 530850.8133 29023.9083 22352.36015 172934.432 237286.9835 534484.306 282143.4438 432797.5916 483237.362 441129.0958 394701.6146 92180.73905 353769.2967 279100.2051 307708.3598 602670.6357 695719.229 245744.3473 133243.7198 482090.2837 461821.4095 254359.112 209801.8654 354814.9258 148302.8485 239971.7405 342013.9887 Methionine 179527.8075 131653.2452 171221.5632 97863.26427 191028.2453 171984.7139 131562.776 258689.9378 189987.1647 240040.8733 174015.4219 172161.4918 140446.3958 155576.8275 136011.513 130411.3807 68926.9058 92850.89352 84156.83786 227050.5959 137900.6617 115877.6144 153273.9781 191416.6679 159127.0141 136399.8229 159099.0999 134118.0068 147938.1429 183299.4616 91498.08486 107449.3011 109359.2868 119148.2309 136690.5428 171957.6138 122812.6009 226118.3078 61581.14216 172823.2275 32870.9822 177622.0082 126792.2635 131238.9635 253191.7958 164026.3151 69705.50615 155463.2514 137517.2727 174153.4138 127097.2535 157982.9946 99697.33776 171710.5599 69935.58581 107328.704 166708.0346 248930.4279 83937.91276 127497.7586 83406.56533 103472.2811 57364.17741 21009.26058 91897.43847 85006.23869 150175.9784 123204.3998 126918.7583 161511.8458 143303.7683 58295.75448 114776.3775 227286.343 133602.1737 206326.7654 142092.2862 99751.68345 133774.3534 141986.488 86346.1891 175448.127 105779.5618 98915.19906 139207.1503 107391.429 94836.27835 232969.7661 74525.57914 87222.95642 181534.2352 43338.99775 112835.432 227342.4957 317096.2277 128760.6342 266644.8616 164439.6013 294787.5096 253955.0966 96702.64585 117220.3226 149699.6535 99815.89807 104540.4937 157419.0859 61489.01383 111482.524 132090.9158 Myo-Inositol 355209.2899 178489.9855 159257.8856 130946.6496 165558.3559 389087.4751 359986.4303 307206.0069 332858.4165 320835.0373 223001.7698 150730.1537 155656.3434 372464.243 202249.7087 126903.3299 164257.5826 231109.8157 111694.928 283672.0082 273709.6286 185405.437 304184.0214 149996.8005 162262.2579 201168.6875 219652.4784 229258.7934 323416.5989 168681.6636 94496.19846 260043.0106 297276.7234 411333.9546 249766.3348 360165.2252 345620.5553 254485.442 129224.8071 295826.9875 108748.2166 174988.7456 283321.1105 165373.812 284651.5421 324423.3256 274920.9278 252555.8054 349696.0261 196699.9901 238603.0256 364629.9194 132178.1781 198556.5397 226014.6274 381686.6253 210039.1651 403337.2491 150601.0603 220200.9938 169051.3394 203784.2564 436718.5219 355780.1213 217092.2977 134797.4066 235149.6419 181193.7157 209020.6174 288479.9007 221555.1259 225664.2102 228277.0912 158931.1118 148676.135 227289.2648 213201.2905 124229.4393 235209.1409 198880.421 166408.2996 183968.1411 278306.8061 113654.9443 216007.2038 168519.6235 128441.9646 364639.7057 255357.4245 279008.527 215855.1206 195517.8734 209909.2406 253464.9863 371575.7774 197544.0695 305484.3818 178265.4872 381985.9989 264112.1027 93180.95477 289474.8395 245754.1078 354603.6945 131551.4017 210938.8698 172927.2216 217902.708 262740.5282 O-Ethylhydroxylamine 29176344.47 20689801.57 24388562.57 11765589.04 17328763.57 39394190.39 25036950.43 34556755.29 34056867.94 35348216.61 24592621.49 28239628.42 23704376.06 22415758.7 36124703.09 17454059.76 21808935.64 18137550.7 21864910.35 36562214.89 21082272.67 25761562.11 28225491.56 16640567.99 17973394.76 23126753.48 20418617.14 21146545.29 4143353.211 25780794.63 21228813.45 30271214.85 19178030.44 21412909.91 26236846.89 32945796.69 35883240.21 38063730.71 20738145.1 35795692.98 22112943.08 26725107.69 27007865.76 12463758.08 23386473.7 33749843.92 23727419.2 26222554.79 33611939.5 27012209.8 26279021.49 26094661.88 22767462.75 44946520.12 19882983.83 30272834.27 23022599.01 29377385.37 23504417.44 27088915.92 17682898.45 29629358.58 23666972.88 27610803.83 22151626.6 20976893.58 22035319.81 33128833.68 29662562.85 36306511.79 22907290.24 16430873.72 28605591.37 24572634.48 21593327.51 24387896.95 24976838.75 19518983.95 26079698.29 22157338.23 20955759.32 16185311.45 29970265.31 21195390.14 17141813.04 18381817.8 23304129.61 33640450.05 18500326.13 21987345.13 24880557.76 15041627.43 27499308.16 30147838.22 54496069.35 35976273.02 30944269.79 22563115.19 29126273.59 28085857.41 18784921.07 22537868.3 21587041.05 27935990.75 25524721.76 24478075.78 25655209.18 30477864.42 29522897.51 Oxalic acid 2788589.361 2078645.54 2294772.959 1229359.143 1748986.61 3868997.001 2329194.04 3448388.414 3396407.791 3651102.374 2404360.833 2833648.393 2287185.163 2205101.962 3544524.083 1758867.213 2082944.552 1749821.419 2189786.848 3652139.348 2143775.926 2587986.934 2674106.851 1744350.791 1835495.736 2301337.334 2009131.722 2174328.895 363880.9229 2577644.683 2024487.491 3019134.206 1881489.603 2109140.911 2564392.084 3185736.237 3644485.138 3707171.134 2024485.608 3627392.271 2135166.12 2742956.127 2692294.185 1221298.543 2332405.86 3295081.38 2141884.163 2691882.207 3454928.423 2641324.547 2609284.588 2451328.635 2287845.74 4445889.486 1823001.751 2886350.403 2257151.697 2815474.311 2341694.241 2744045.677 1703782.993 3028307.464 2118394.971 2617555.132 2119514.402 2019625.037 2202210.089 3363721.092 2978183.682 3573798.425 2240278.782 1506221.963 2793761.806 2392345.296 2112492.831 2427905.648 2716371.137 1899780.003 2562007.598 2171879.798 2054382.238 1567333.657 2961900.968 2041194.533 1604610.642 1768322.661 2250249.572 3402835.745 1896063.337 1970189.878 2453557.448 1363820.483 2715639.572 2938671.803 5524194.474 3616358.479 3045053.969 2205959.325 2820319.183 2827605.805 1814246.438 2314485.888 2124268.152 2704548.643 2589592.364 2324540.614 2592276.805 3142410.749 2943196.147 Palmitic acid 1951135.991 1826980.508 1331621.517 1144585.138 1725643.126 4124109.254 3589382.865 1560896.234 4271329.643 4102422.276 1738188.315 1117295.479 1766491.957 2021821.185 2107156.441 1597424.92 1670797.819 1258534.569 1309714.387 3508883.357 5358367.405 2572273.709 2689772.553 965447.4321 1762007.582 1580615.078 3166001.861 4406922.879 3059495.712 2772332.311 1234393.38 1311127.823 2953656.062 4756298.262 725955.2838 2557440.25 2418367.363 3521319.682 1115378.652 2710070.84 498068.3369 1629607.938 3355161.606 1335278.912 2245847.763 3127431.956 2081270.982 4918891.824 2492799.447 2349286.879 2528442.826 3879991.451 1593371.621 1821403.165 1671965.011 1702875.951 2241756.897 2421891.065 2748298.376 2777856.347 1351359.978 3316505.214 2489673.286 1869632.708 2221498.642 2057043.463 3107219.544 1657868.957 1803621.475 1854489.167 1785634.194 1018184.398 1513544.205 1498388.636 2314776.95 3916260.353 1967805.262 1225465.006 3478189.768 1218326.952 1457053.952 1755719.848 4249943.213 1839731.502 3272789.669 1928631.848 1295365.976 1874799.123 3332248.373 2208382.174 2590943.359 1112261.883 2238711.022 1452920.617 2205006.223 1319617.734 2039035.176 2198291.305 2166643.769 3810588.847 985386.5106 2798056.734 2226944.753 1807941.609 949324.2499 1764805.158 1452840.768 2122773.706 2481141.288 Palmitoleic acid 54834.61634 48710.44068 27558.44561 47436.66659 32777.52858 54611.0403 90603.68065 53975.13194 59860.29163 73267.22588 40138.78445 29804.65997 42977.66487 46523.73754 60463.89938 43197.74312 97244.60874 42905.36412 53816.10096 68842.19816 141108.3022 93339.81173 110825.9797 29700.69288 40319.05267 45794.52444 174317.9571 104507.2293 85644.06923 57269.32229 42725.59167 33120.78047 93631.59348 170867.4338 53888.82205 92325.91703 80846.08597 67584.80685 73499.22628 42625.35039 15820.02497 41585.26246 48517.44411 30780.6937 47569.02531 124324.9378 47560.56026 56354.3947 97737.00304 60450.44431 93081.79717 67995.15792 54099.29219 46362.48237 56462.78822 35293.89969 60187.12661 37228.33367 68543.56757 38997.13009 36405.8118 79011.3193 83939.20973 59695.80021 42030.53599 72702.56482 67493.89602 36781.29097 34968.45906 51147.69072 66978.72813 47293.14004 27559.39197 40385.18276 40412.2018 65423.15169 57402.1804 26065.24913 136339.8053 23798.86502 43850.03982 87023.93947 93561.44867 81033.74652 70862.56547 73064.52711 57421.83123 48216.39315 96757.59673 81517.71854 112318.1926 40795.59028 102961.847 55298.22059 49323.85791 54115.27061 69492.37472 88671.28298 47395.33954 111008.8372 31555.63309 69290.34058 81182.21926 74440.50475 36024.6119 47787.33552 24268.94398 68921.19186 42825.24059 Phenylalanine 1271339.834 839107.9455 897916.1489 727278.5853 789454.7283 1499502.367 991317.613 1397401.135 1398589.85 1598962.471 1091555.84 855695.0618 864836.3271 1197566.047 1107880.987 887710.1613 595687.8642 802993.3016 948840.68 1555272.996 1092226.782 930510.6335 933217.2672 932189.843 1147726.754 788122.1804 1258295.487 968880.3852 953525.536 1647988.677 704379.3387 847326.4816 974421.4552 817999.6405 1319315.495 1197377.829 1386402.823 1129126.708 619418.3276 1084715.241 362869.1753 915551.3281 1570417.988 1301606.22 1324258.375 1285496.06 433586.7141 1201896.201 1113253.799 816316.9388 876926.7154 1433430.951 814558.3243 1005718.402 559759.88 863680.779 898875.7303 1601999.731 671017.007 831385.7032 794900.0771 1000449.749 297034.269 149883.0918 878798.7938 689540.7663 847921.6284 785418.4301 936191.1495 1007524.577 952821.3409 538184.1505 836274.832 1004901.035 815100.9221 1033250.541 913238.8659 824070.3372 1061139.45 952380.0157 643744.5046 1037030.069 736221.5621 726399.8724 1083185.434 863061.1737 714689.4801 1465970.354 630291.6522 693700.3117 1036328.097 383674.0846 1089606.586 1237320.583 1724759.009 675218.5029 1301643.35 1106968.528 1729621.435 1464963.817 799657.1189 1305912.107 975275.2867 1078586.388 726367.8756 845004.5879 480680.773 958387.9379 1011695.584 Phosphoric acid 2357039.988 1746407.973 1697915.756 1239873.022 1366586.486 3260099.625 2935494.13 3258032.597 2440729.296 3262453.241 2180014.488 2088119.926 1514753.143 1777708.608 2474892.786 1615941.371 1389563.595 1944292.029 1287462.401 2416715.159 2280688.736 1889157.486 3075042.089 1589416.123 1897581.546 1775499.862 2176313.061 2082758.831 1882639.134 1914417.898 1473372.085 845012.0394 2060009.471 2282784.196 2504628.496 2724660.554 2834266.126 3572370.06 1500701.268 2528388.964 1165934.509 1805053.15 2500916.553 1303034.709 2520805.743 2462057.398 881695.4074 2229415.022 2311814.998 1815717.201 2044816.924 3030927.796 1792144.332 2486033.541 876832.7749 1419873.453 1933689.58 2983447.076 1594057.499 1980902.05 2119104.233 1778030.809 954657.651 885877.1833 1895516.486 1447889.05 2027803.937 1797821.888 1913481.501 2260567.022 1681020.819 646389.6522 2043502.954 1612268.444 1803533.084 2118650.452 2732638.449 1546706.976 2157304.345 2323252.05 1313651.924 1683381.608 2018304.696 1624094.78 2008901.713 2004922.341 1809184.809 2749770.558 2041798.469 917829.223 2076461.191 610484.9468 1587880.849 1688598.936 3698863.63 2284771.43 3311357.34 1934471.028 3319077.415 2797420.544 1605039.939 2374595.591 2064941.981 2078944.279 2006329.517 2135932.528 1680488.836 2035492.495 2670023.84 Proline 5446746.733 4736255.996 2660372.02 4207388.236 4872563.93 8446771.342 6543664.031 4024641.697 3776894.765 11139543.27 7540854.267 4024572.158 5409338.741 6122834.025 3300757.786 5841938.404 2860116.96 2612378.747 2583091.795 6747247.784 5107711.07 3083687.172 3019493.755 6415557.62 7478590.077 3773163.013 2483415.877 4181335.575 1725725.832 4196642.52 3000636.319 602632.9346 3143215.331 2752878.032 2323019.78 4739178.129 7655741.607 5778232.774 2129196.113 3801899.009 2187738.732 3010038.43 3403372.489 6681955.091 7088989.254 4944692.035 727575.5322 5298212.864 2819972 6412179.541 4645733.311 2731577.198 5946019.923 7783336.954 911275.6958 1903807.383 4802722.987 4656836.696 5317770.313 4745812.467 3498446.672 3930771.999 3328606.967 2805143.421 2014286.054 2822559.282 3233742.422 3205413.328 3135065.852 5367806.364 2908019.685 202183.2692 3842579.726 3264764.611 3387680.72 8244257.308 2140429.227 4348548.826 3369874.298 4086335.844 3174797.514 5140264.865 3333578.321 4369019.337 3471914.009 2995204.478 2252543.132 5212195.807 2660797.322 661092.8807 3569584.846 32222.09621 4320914.031 5653718.345 7580173.102 3681475.562 3650440.972 3396727.997 9843556.141 6197039.303 3202740.356 5497555.857 3874955.788 3237694.781 2351013.502 6176328.648 2505589.248 3516605.534 2625603.961 Pyroglutamic acid 8641124.985 3244013.985 6556724.97 6621286.325 6294952.373 7348277.176 6365882.179 10496593.33 9232642.861 14755369.81 6609544.41 7858593.31 6022106.492 8473019.305 7456638.565 6811933.715 4865866.465 3613819.167 5070222.805 9831522.235 5031963.564 5623803.205 7460097.487 6194659.976 7704039.799 2923314.93 9425592.618 8456211.274 6255422.719 8703957.452 4119309.161 10979246.9 3994391.125 4243421.463 4980881.898 6057646.883 12834935.45 9938641.473 3547428.001 8102078.48 3577754.069 7570427.941 7319994.414 4121909.258 6774723.326 9378806.942 6264942.131 8488355.216 8470573.91 8765696.923 6119443.014 9585470.463 5302752.415 16290288.33 4643492.715 8714559.329 6747275.633 8217567.001 6729277.22 7722596.42 4790870.659 9170236.553 6819902.143 4860424.766 5416415.376 4704945.91 6385584.292 6396328.139 7145415.729 10285312.3 7028824.416 4758157.217 6991772.76 8949520 4563551.715 7443065.609 9005543.307 5218944.359 8313683.877 5533946.1 5414821.679 7299185.21 6852756.265 5729332.229 6285737.539 5495348.847 3575985.608 12609655.01 4123576.922 4306246.785 8431035.294 4302995.518 10899472.62 8786458.741 16461456.32 10001359.96 8800359.942 8487974.708 14428961.51 12071381.2 5051836.669 6664404.698 8310967.298 8483448.019 5938976.062 8518614.649 4390371.616 7309138.167 7727109.023 Pyruvic acid 809138.2198 275647.7026 134498.8754 177659.17 132588.5524 689563.432 339141.0492 223089.4966 462124.8375 1189111.065 509332.048 307570.3015 269429.1932 661056.4389 702174.2122 203056.6789 394354.9552 475738.7864 452262.9484 901383.2851 337640.3288 288646.4614 414492.8868 373161.7589 240345.2723 120139.7675 452787.1384 347325.4394 305937.4004 223697.2931 172691.2109 138777.9418 581640.0074 567254.8322 430901.6064 247627.2293 467339.9133 964145.9824 236980.8764 677809.0462 403641.8015 250322.7356 443775.8801 58526.7056 499513.1178 161199.5932 237537.3402 341079.5687 327546.4098 254173.588 475010.7903 527105.2721 305894.8369 245999.9191 221024.4218 566646.1387 293166.8922 782907.7522 218516.5438 99740.36732 510740.9 357033.1242 449627.486 103287.4353 354758.781 73858.95792 188110.1899 389370.8872 350568.3437 275944.4501 398877.5112 133273.2682 451429.2826 235384.5793 226119.2695 601212.4308 510771.927 263271.7938 499332.0188 490612.4234 165018.1122 183815.0382 398062.4827 282979.4119 307024.6991 351773.381 346631.826 915946.2216 564178.8815 505145.0517 140002.7429 168970.3402 468720.6359 533062.2243 493894.1705 478278.1946 224275.901 224096.1837 333396.3682 486385.3352 419253.5168 503516.8221 484248.8587 369450.0553 293601.645 124848.8455 423617.0521 465674.7402 522985.7912 Serine 1934537.071 1171709.546 1120448.057 1261288.899 1173595.166 1392529.934 1192364.549 1608983.467 1730229.816 2616086.408 1430933.191 1084900.566 1160575.433 1340831.159 968700.6976 1374586.287 1020744.762 799695.6338 755234.3578 1824776.332 1279216.509 1277045.091 1764086.108 1670641.146 1521811.663 1086459.513 1072761.311 1503643.518 914381.5616 1659483.515 681592.4698 1101461.483 1010684.438 1082146.14 1261059.232 1611905.698 2208702.568 1847418.691 583604.8367 2103979.313 536818.4433 1256366.678 1312738.794 1636767.182 1986526.455 1660477.601 714808.6407 1441281.403 1426249.057 1465508.209 1422268.429 1805380.05 642030.1922 1547485.632 576122.6262 1076516.354 1168130.042 2090236.916 1284572.409 1250365.13 739999.6653 1680187.391 696331.9096 402707.1618 1084219.366 695701.2931 987560.7103 1307705.827 1098555.36 1691085.643 1391170.171 488404.4844 1406630.17 1530822.227 1020173.651 1417517.784 1688438.236 869427.3374 1411789.6 1339739.379 696317.1788 1428840.68 1891708.848 995471.6095 1082882.271 932744.6725 771193.8422 2129517.082 871703.5389 821034.7811 1494441.856 551219.7857 1969531.449 2046064.76 1853688.984 1328594.794 1942806.279 1373776.516 2978917.844 1913956.973 752543.5217 1532122.154 1699557.955 1844192.804 927422.765 1364425.141 643747.4229 1438667.582 1452907.433 Stearic acid 528533.218 481176.9925 377921.9476 274105.9408 480336.0357 1104683.572 954649.5087 393568.1211 1233839.278 1056784.234 459629.0276 288549.4508 470006.4145 543387.3429 539100.5132 368587.731 348986.4234 310278.7538 266593.173 893195.8942 1357729.525 667473.3686 660229.045 291275.2515 508312.8929 415020.5198 599740.9883 1125379.842 755820.8072 717791.1082 301341.6342 299903.6985 762468.7609 1168734.628 186471.061 552712.3737 467081.385 1044030.205 225510.2156 878270.8423 120493.6888 380740.6537 1013896.046 422586.042 697594.8 644261.0561 522453.9781 1500418.566 590491.723 540861.0941 574010.2815 1172706.915 418602.1348 465911.2103 376703.5633 367219.1051 606613.0964 679089.2068 692509.5012 698023.4242 405583.6031 730188.3009 406108.9769 221652.2417 617064.5083 408063.9801 762591.9516 442989.6124 450244.8834 552894.123 456946.3926 228619.8552 506508.4356 384640.6923 590232.3058 1073394.577 564781.077 300815.3884 788406.264 360019.5415 290706.1313 468313.6668 1174651.533 420946.7214 806651.4056 487686.1209 288456.7447 549734.9841 789359.2215 478653.9341 572447.2193 242952.2935 373721.4675 410122.9932 667546.3613 328388.9288 535700.7561 470530.3722 610405.3827 1013850.845 250780.7845 722822.9348 540298.7309 469718.6877 243173.021 451652.9409 368236.8713 600232.3904 697986.0352 307.1576_14.625 5239.902868 3414.316512 2654.898361 9934.21407 2943.604218 7086.650203 9721.450336 9686.364932 7191.894648 8963.418182 4647.245955 2344.80786 2836.866139 6287.031135 3949.033344 5061.105548 3751.834446 2947.550098 2975.766499 10862.50537 3638.931264 4564.078828 7089.433021 4138.002251 4178.231799 2356.236409 8958.538738 4418.232377 4794.457762 4951.494884 2902.580155 5058.12956 3516.849325 4270.600776 4229.232318 3562.431451 7576.215412 10069.3874 2937.923249 5967.878797 2567.148023 2918.048532 6705.072116 3221.196253 5113.968245 5596.22526 3490.604407 5897.797274 3465.487362 5456.311096 5818.552023 4822.989555 2810.230765 6942.021499 1933.012824 4766.961389 4754.853586 5303.491628 3117.343025 4040.621993 2718.653898 4607.401778 7185.378233 3431.655875 2957.69581 2906.647921 3087.87635 4145.351717 4176.141103 6544.120503 4470.191605 2434.517394 6071.903017 2330.482177 3590.662157 3705.130856 9188.430289 4584.334199 6532.9691 4889.952847 2631.51599 5090.681017 8450.027078 3489.379983 4768.412479 2931.639058 2214.720738 6989.177311 3314.895261 5957.370421 4859.871492 3552.255604 5001.812355 4218.547936 13366.33262 4306.923868 8489.621061 6020.962538 6089.092548 5496.840014 3200.788746 15254.41314 6463.920351 7097.318357 3686.653088 4099.034442 2590.388158 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7005.130776 6946.357588 4875.081303 6912.802326 1655.250326 6391.135486 5903.152314 6598.791011 8522.220579 8345.849897 2089.0929 7234.162473 5361.145901 6380.343132 6009.833503 10109.08596 5266.005644 6146.318817 3033.242384 5358.460632 4753.836783 5879.171189 3745.129814 6051.294897 5787.84509 5619.21189 5533.416686 5154.956683 4355.019057 4354.638964 7263.875977 3866.720873 6830.489076 6252.453061 5602.806989 1991.535892 4292.568726 5763.595915 4191.661509 5721.882259 6986.294537 6738.276463 5928.206783 6098.669591 4320.778896 8716.405033 4939.511568 4575.886724 6338.517609 5840.50816 4366.125512 8542.707903 3783.984618 3411.082182 8718.246612 3775.331862 6248.226341 6816.902555 11742.1744 6676.273276 6229.719073 6435.812227 12076.79963 8481.395873 4226.955953 8529.882043 5506.093883 4869.282888 4439.520224 5545.08175 2783.479618 5163.779197 5536.398536 Tartaric acid 63397.56961 34924.23407 46843.26989 34134.4809 37090.11803 54683.93323 54319.48021 57136.51603 56986.19177 71966.72243 64091.21095 44459.25213 39715.18428 58564.94998 72955.97589 35995.61965 36278.71418 44550.01134 46633.27985 62560.51088 55229.28658 41515.60396 48356.60078 44094.82864 38698.442 40638.43534 32524.77303 59837.71076 43071.73514 43120.71273 40742.40829 32229.66892 55028.0228 30095.00922 48397.18188 56552.05685 79025.58918 69800.95569 45618.78858 58074.62454 33220.42301 53130.8736 71363.14549 33792.65614 51124.55368 63630.72574 33557.0406 60347.67048 54865.75649 46283.64697 45267.36045 87738.91088 42581.20251 55796.07455 33943.50489 50502.81323 45372.35475 73502.18861 48753.77263 44471.27396 44804.15887 48164.85108 21045.05005 29024.10556 51167.0453 36914.40433 52505.60053 53453.86273 39814.79582 50042.65277 52777.80856 23071.56704 49600.4721 55090.77003 39134.38934 56917.46426 56073.41776 46294.46671 52962.92217 47377.93629 39743.03933 35472.83206 47274.68146 40629.7212 40067.12737 48283.21928 42650.03223 77182.99619 40259.01893 39931.24094 46445.9391 28440.59042 41207.36818 50512.24983 76254.22246 54202.5927 47439.44826 48057.42784 67758.99374 71203.90164 40257.66167 45989.82846 53891.00975 55591.48295 42448.67818 35447.11518 46843.29727 48924.188 59876.31905 Threonic acid 55876.60308 25213.09335 26769.91252 23622.39879 24784.09581 47706.23839 33308.17432 48961.8496 31341.57488 78780.86367 31578.28809 27182.96274 36719.35488 43283.71414 27767.25498 27473.91466 26727.1408 27393.62697 25254.98282 35925.77369 43303.13696 31446.14204 35436.04425 28675.89546 24846.72847 36083.68174 39821.37844 29956.50797 37595.37999 35281.90661 24983.58518 38945.35502 23126.66521 51189.81222 33362.87443 52526.5291 68490.24641 39557.59047 20776.65457 47349.45109 16841.0608 28300.75463 42536.03795 33672.09809 42027.00617 46773.00385 18383.17596 40728.4099 40180.98827 40841.38504 39366.47955 40962.03029 20866.13838 31715.7961 20068.48311 39801.25349 29216.3445 50936.81778 23630.15556 34309.03944 22594.98425 41534.66893 37316.71129 27451.21399 35519.73999 23562.66724 31041.48905 32756.12949 27215.45151 50622.71014 35956.15037 21346.86358 33971.3536 29930.30722 24654.96366 32269.17271 37091.65679 32964.10037 39120.94127 28932.78787 26334.9312 34042.50941 32899.0497 28118.99677 32907.17347 37139.96717 20050.36767 49346.90665 24593.94424 21317.56602 37906.67044 18944.76148 33908.39334 44433.19252 58100.41636 33585.73835 47724.98143 36927.10144 54058.33655 45153.73117 17345.18282 25834.91633 32731.23984 49790.39064 25863.81272 33897.4441 26578.2992 28185.20651 39754.07591 Threonine 999007.0619 528843.3609 492786.4866 693120.3062 533336.7493 504859.168 595559.7117 801760.7391 536728.8903 1240034.061 577417.2379 769347.1853 525696.8416 569190.0152 617387.0926 795381.0022 313485.5096 269576.3488 240097.1246 637187.5934 395281.3145 465691.9304 903162.2829 1203255.679 887504.4381 409133.6913 542789.9722 612077.8284 240605.7006 501079.2221 300793.8904 261529.6552 378164.5992 385720.7369 400084.9164 525753.3565 722768.2059 785079.1059 247090.135 723123.1226 187992.3221 564680.7834 480115.2921 465881.4812 942854.1108 572312.7566 106543.6253 657807.2586 506287.5706 979303.8812 485097.8838 476304.4427 395181.666 750943.342 143821.559 217176.6107 532746.3058 899604.174 417489.824 537066.7751 266492.6608 559270.954 34033.94026 8960.455211 351694.4714 224582.9731 497566.7633 603640.8951 517970.3251 702959.1128 565978.5126 77852.4154 445757.1822 1151017.587 455658.2371 890363.3059 484122.0657 433240.3241 477878.9679 509417.8226 405706.9939 771328.1645 732779.7774 375850.1207 377422.3429 401106.8122 306536.3269 842545.4393 297582.5871 105314.285 673291.559 31621.99904 663112.3555 857846.2047 1500371.945 558392.8068 744566.1564 456673.0053 1082878.461 933224.7343 348802.0014 519288.5633 854197.7656 655546.2901 441992.9304 748777.7243 245524.7321 560656.6792 511544.6021 trans-4-hydroxy-proline 128693.8358 97016.86055 97060.7106 44512.505 54077.90427 101122.2378 51822.94187 78097.9026 90923.70212 102292.4621 197204.8612 54326.9819 44023.27383 91879.34142 115511.469 64524.99119 60507.89051 64394.87099 27454.7984 142021.7376 98054.03938 102671.1908 111574.1129 92400.71222 48401.35711 58187.25201 57449.28437 94417.15001 130671.4501 74371.47744 61121.01824 80150.40596 140791.803 60876.2511 58442.96725 71912.12105 160807.9517 100935.8082 43915.66761 101012.3646 43768.55287 82194.64617 108138.2106 106134.4112 91707.18296 106186.1079 45615.26438 134272.769 100422.3485 118538.2662 97510.94849 148401.2036 64709.85829 87543.06304 42559.01767 109535.2067 73414.66292 127357.0581 63594.15272 55245.58698 61754.03423 41818.76701 91356.06384 87140.28487 106334.5076 71102.83297 76375.04421 44704.0909 54342.19576 112770.9458 75552.97605 46012.50911 163578.5493 69115.22385 51888.2535 77412.47993 51522.48347 75241.83286 97813.63843 188287.9545 101115.0187 63294.46223 94319.56252 80995.69053 60258.68718 81125.79126 22619.41276 188610.6362 35214.69619 65429.32245 85156.15825 27657.96693 106360.8467 93556.02247 162399.1789 91043.54878 116443.3073 68161.9565 124047.9978 148243.2312 74386.53282 88103.12217 179613.0126 87758.65561 100828.7646 91212.67532 41723.60603 82222.40762 119451.7425 trans-9-Octadecenoic acid 808886.4671 754536.9028 303100.2473 524920.4345 435346.6403 1091093.584 1382415.693 559825.6068 1263509.084 960011.9858 778385.5012 376105.8173 557162.7681 565772.5757 786797.3265 763036.9658 1557334.549 499363.4828 632682.0795 1169469.596 2308227.767 1288318.466 2104242.165 299633.5179 867153.2865 564209.3522 2228665.262 1888739.324 1131177.293 1014482.721 376178.9789 586777.0671 1018948.984 2454615.579 671723.6168 1923099.527 782779.007 1057913.08 691771.7423 942945.0386 65186.15988 588393.7654 654942.983 612285.0414 985294.918 2019071.758 1013995.02 780272.5885 1180090.852 763002.8598 1385663.784 1152487.688 478786.0377 443215.3134 637224.4374 363880.2455 866516.957 621247.5596 838144.2089 1147838.045 522099.7509 1635601.272 993454.3918 860091.2563 711730.1128 1502294.546 976604.4545 323165.7395 619693.209 606787.128 747369.6699 599394.0142 508262.1081 592375.5989 717906.3537 981180.7687 991833.9178 234404.8161 2118822.656 194733.2238 500716.4943 838861.2013 1821132.867 1131977.4 1089711.514 963683.744 649901.194 591403.4761 1275411.567 997871.7665 1356053.72 515144.0875 1500985.014 633658.1149 423055.4257 1253574.527 1069862.624 901482.5443 524939.643 1677396.977 307120.8779 1126257.42 1485904.281 1160170.884 463978.0227 963842.3535 146419.2921 869965.7003 767711.3698 319.1_17.147 724988.524 947084.5124 635625.3261 437870.7693 367149.0773 402302.9184 228753.257 427801.5997 464914.6206 1089915.9 544604.3391 1428968.456 418162.7809 459177.4013 545246.1335 383132.9683 408350.1208 1270842.204 1003030.467 547324.8759 677247.3149 522519.2517 372547.4713 1301972.552 374935.5166 949200.9319 350789.9076 603231.9504 759518.5587 446421.0755 391749.4519 1005134.321 325906.6482 526639.1294 642201.9049 1062099.107 2156865.896 882678.4102 537344.8486 1161358.498 913308.0848 892061.8447 1775149.592 360824.5648 1578586.315 544098.9009 214683.4775 1278362.607 926359.1145 735565.0158 668856.5609 497161.2229 355116.3273 556299.4354 412159.3436 951489.4388 371168.2406 988084.7494 488200.8753 1088276.17 331463.9179 846151.0422 736913.3178 296144.7108 513665.9338 296563.1313 741125.0315 1309403.113 314217.0844 391393.0061 833807.1288 329347.7511 1152606.304 794031.4543 394780.2145 436966.5506 409870.9781 670826.9515 696177.0593 339652.5271 352005.6402 481010.7637 526657.4217 452496.1541 357798.1524 469781.6927 362376.9195 867111.9817 473927.216 404565.6456 479007.4096 211398.9077 726081.1775 738816.5025 623861.1671 912347.8783 372260.3615 439149.3007 765285.2061 724318.3046 656422.3254 659215.3093 593749.1047 669101.3641 923377.1249 229321.9836 1462154.521 510420.042 1210153.891 158.1_9.766 5752520.161 4463419.864 4224803.987 4307718.128 3873981.631 10938319.31 4226326.845 5497003.947 5494532.684 8879501.242 5428367.719 4243181.285 4118654.579 3921056.163 4735506.574 6501222.846 2624987.41 2584893.057 3827497.843 5829824.859 4706365.306 4509755.719 4601821.737 6108566.044 6364757.099 3813416.574 3327682.036 4341215.524 1671457.31 5118725.942 3119696.7 2553772.012 5070973.006 3524111.319 4104876.654 4458448.385 6097653.966 5276647.802 4000281.208 5297287.836 1560704.776 5269191.935 4491334.21 5092849.386 6638144.083 6803527.176 2074385.148 4889641.596 4768194.415 3696963.535 3962894.198 8147150.395 3912582.375 4947603.588 2644842.003 4378944.003 3399277.962 5751170.969 2837378.589 4342737.206 3934197.736 4674664.74 225387.5377 583694.4576 3467284.62 2909878.172 4760384.522 2945339.439 4336556.942 4766280.411 4027162.938 1353174.173 4090515.075 4436670.907 3555286.412 4071485.15 3562646.278 4802847.922 4628958.938 4864977.478 3709191.093 5949423.081 3527394.837 3394972.556 4253099.845 4179633.49 3517665.803 6444977.382 2929606.244 3028152.587 4837980.596 954887.2854 5654481.763 5459833.743 8913407.443 5359619.743 4077598.652 4674318.156 9352350.643 7325870.099 3700875.292 5302413.445 4991379.118 4130650.68 3417567.544 4268397.463 1934041.861 3796794.292 5084676.488 292.1_10.548 99629.85189 51837.10226 55926.0005 45376.7846 35521.16716 141471.7731 61643.9087 115009.9976 89207.44402 67778.269 63433.00041 36864.42134 51569.85853 68762.48291 73553.15545 49064.91547 59839.26272 50424.47452 33630.71453 55226.60031 69962.8552 58156.19012 83424.0782 48263.27463 58406.93967 75401.2871 38612.914 66813.64037 64445.61061 70008.30397 37305.53564 51017.32378 62246.23562 134344.3072 89748.62827 85172.40898 105841.1822 98761.56695 47226.13927 94053.96706 30665.98571 53999.09474 89193.33795 52672.62634 83542.43788 91831.809 29070.043 64191.78235 114928.0664 51394.81289 71900.51269 89713.49891 30855.59962 88156.8465 43305.0445 61858.92093 64976.44721 74263.79066 47603.16507 70376.49804 49737.05954 61775.07396 85292.79542 72799.89961 84972.66152 75186.47871 47208.61618 71201.7689 33653.88747 63606.50125 65696.69376 36164.33857 74354.2872 49917.69876 38188.05666 53331.55724 87666.54658 32049.16811 105007.9074 67733.94598 48657.8094 41329.07618 54946.39471 56860.56235 59142.34655 52134.23653 39206.63103 90657.31156 46743.25622 57170.35509 68514.36572 44070.99895 51799.30831 81381.55509 102694.5952 65704.52111 97355.75501 51151.19211 97987.74554 125362.5853 44903.5128 58730.50894 61604.72307 105612.3847 54409.30303 71686.61078 70666.32036 41733.25355 84556.65699 292.1_10.848 47221.58929 30518.55885 31715.95074 25449.71775 16734.49181 33745.18867 26470.61393 43616.47597 45835.27457 83978.83747 32836.75026 36818.54271 26516.63293 41275.63619 40462.91251 50669.1725 26575.36867 28271.87669 23001.16368 46177.55229 47868.20893 31852.11683 28775.18294 26327.48356 49493.88404 25242.09576 48640.20331 63547.33725 21768.95141 36724.26321 22382.41007 50526.12759 41808.23002 46170.48496 66255.62367 28731.79296 56888.04309 53574.86819 37657.27897 55484.23453 20308.77005 43801.12467 42733.04661 26413.85724 70925.43964 49889.80426 55443.31796 48902.99394 51135.20883 34284.85899 48420.93586 79392.52806 36477.78889 40467.43017 44994.79714 67815.07071 39881.16535 59779.88456 28865.45218 18205.82519 38575.82314 33527.50572 56210.95427 37178.14051 47230.51207 18081.34425 33098.73461 49358.27036 16100.49958 28124.24742 40936.87081 37761.20201 43574.0433 34250.79339 40970.93149 38111.5519 40719.79045 31928.48482 43356.29787 45095.72642 34379.18945 35043.61982 29557.78238 28191.23403 33358.30546 51963.3052 27950.8144 45974.56234 39101.95602 56232.62652 36113.71287 42568.71657 40626.47768 38219.65921 58624.71211 37730.42519 35077.83529 42053.22011 42474.34422 63192.46283 34117.28632 62405.69153 40359.05099 36120.57169 27560.25297 28576.74662 33021.82584 24310.40525 58423.21301 186.1_13.832 139830.5122 118013.0231 44348.00202 41259.28305 59341.17125 158227.5153 166425.5317 116519.5515 91137.87844 247331.689 110389.7134 76766.02711 107879.5938 173358.5656 59467.46355 49180.9252 41622.89865 34856.19144 32923.71337 136528.3838 108837.8856 64293.28354 80824.95199 82657.44523 57162.836 271004.486 69418.47587 53588.24275 116884.8697 89906.74115 40094.20827 391639.4684 37591.83122 271468.8036 90390.68567 109129.166 129673.5514 90660.6996 28378.83045 105135.7852 34423.1716 44863.06575 70834.36155 55196.71016 116534.6682 124065.8086 193885.7022 144739.1052 63710.01871 138401.2305 77226.49308 58615.66568 78869.13068 169994.0334 195106.8767 361287.7958 73975.71522 81651.96808 81165.51361 194199.8403 32652.66237 78590.07092 140363.6842 191709.5991 47915.5022 72911.69779 76395.44679 83571.00885 67671.38458 117577.9355 58373.81131 322864.4199 59351.65816 61230.00592 40353.09059 132722.6942 78071.60765 82713.83782 82333.97499 46083.44987 48434.07583 63512.25718 103874.3974 67093.04293 36087.45554 35270.0573 32554.50424 168762.5445 41542.82346 110696.4397 76110.17514 195665.7363 77624.79198 128963.7716 248030.4176 103620.4927 126041.2631 82629.49583 142545.7289 102621.262 27551.67696 78787.28684 66238.70129 107372.6116 43306.8917 135158.2335 35641.9463 111359.1127 63417.28147 257.2_14.67 22532.8224 21379.22953 10602.90507 8841.487643 9083.381259 22189.40721 33479.19404 20726.2912 20024.63128 23167.84964 37908.53979 11774.42073 20842.16038 16783.84216 21047.77519 17075.2491 18094.18804 21277.13007 17956.08584 24394.27342 23293.67237 21103.29863 25717.04879 8246.264928 30140.40006 13503.66737 37275.98299 18082.33047 28467.78736 49037.10719 16202.00006 20727.03605 20136.93639 60048.55921 19049.33413 32162.76241 67238.11503 35724.75898 26356.19629 20134.05599 6448.425079 29346.74117 22657.1055 14881.97534 22764.85504 43590.24667 20493.38522 21145.40692 22822.11509 22007.67004 76103.98214 24957.20921 29358.5215 21582.4764 19484.26265 32648.35609 20937.41411 39785.99818 17678.94503 21156.81544 15233.38374 20121.79569 41012.92555 25831.98665 25632.0323 29147.67307 16989.21308 15632.57054 13548.85806 27005.19851 19597.68664 24148.75716 129748.5766 23453.19667 17681.23429 19172.20963 16704.91873 12652.84343 54128.01505 8594.128527 10639.36355 22884.28762 18773.83372 42685.90238 32036.89097 46994.22172 18676.5532 15315.41284 28863.66471 38148.501 22057.28923 31366.34683 16167.03387 24099.98992 20207.28632 20606.8432 28451.64035 16979.09878 25153.31059 58289.15798 8888.378549 52961.53479 21944.68649 36483.94286 13518.89802 34520.99778 8839.867032 21275.62442 17348.87062 232.12_13.028 16063.55566 16501.90219 14565.49592 16479.55922 30740.39567 8024.264122 6383.928511 68997.62781 15556.13546 32732.89147 19997.69044 15609.58232 11624.30665 31524.33218 6706.576191 19248.68583 5918.713564 6662.343873 5471.125495 22821.75707 21155.70767 28917.73284 41585.74069 54482.57129 36566.67952 26011.60172 18047.35355 18855.14543 12636.87274 34500.4336 2675.518756 32943.25697 8843.44984 42866.57601 28256.08324 24136.88956 17758.85536 39514.41548 2364.372565 25635.30005 1426.578995 11632.52732 16275.90498 62925.03697 81258.5311 20472.68794 19690.43585 22811.89488 18095.07128 12121.97518 16605.93402 18723.82498 6440.97511 18748.80048 14818.56292 29031.04256 13832.08924 55826.1716 4036.483588 12983.54527 5028.031912 9459.044311 18009.33017 19716.05061 8966.291538 3606.654877 11118.57634 7416.047299 8524.466888 24368.40826 17249.38333 12910.87178 25530.29446 11750.37136 9847.876233 17532.59102 12763.3431 5299.485931 12662.21092 15232.13483 3077.863171 44455.87984 13220.47048 6000.704877 8105.64725 6852.389703 3843.43559 53642.65576 28669.77814 15425.20187 23216.7527 12867.98738 21118.38525 49260.26507 37980.84643 14198.77179 27531.41913 9407.950857 49772.09405 35625.62123 7021.67259 45900.26075 22744.1698 25732.32127 5403.395372 19690.31372 3225.693969 10816.59937 13650.29694 319.1_16.734 109357.9283 53108.91934 54576.9331 44439.34599 51833.76894 124728.6457 100721.5409 100425.4918 95549.55337 128708.7985 79167.29522 55042.9872 58179.52614 74965.49657 84784.0684 44372.47987 76801.78423 38000.71031 67580.6638 87024.41706 84309.55828 61786.51986 90199.7795 62024.06236 61647.30837 56361.67327 104619.3294 72292.38386 108146.0149 63931.94046 50873.73976 80400.21074 67579.13911 80874.50822 53392.06447 95807.1551 72962.17768 125104.2473 51794.20697 104368.4261 81484.42555 66011.82595 56658.99406 59384.33873 115129.7871 91836.46758 44817.35329 85280.47311 106281.4058 75673.33853 83197.24523 112863.7119 51900.45517 111436.2392 40542.72651 77744.86861 58864.84909 138379.1533 52951.69102 88370.43743 55479.12931 71568.13439 57386.46441 67506.22055 68552.57256 59741.62334 61589.39482 60169.0828 90330.18245 93170.42488 87496.19421 38640.43844 66015.8884 76373.70629 36228.1252 92592.7196 136259.402 54081.60959 93228.59245 73345.1287 42928.5635 71788.19228 132454.9576 44264.40996 61528.78079 52086.6648 40740.45262 111696.4822 69592.2534 66094.57307 74606.50011 33142.261 71426.14968 114148.061 134266.0897 98116.04552 100559.5869 51938.58371 108820.9689 135715.8146 47813.36212 78080.54254 59194.01882 92259.63898 49755.57342 83779.08251 104014.7466 84674.82085 82112.86877 205.1_17.085 379254.3953 541045.4948 389422.1526 264386.0152 231360.1251 189683.8062 128705.6782 245436.1871 223517.7733 624887.3168 316815.0632 817261.1687 253377.7711 258877.7775 275659.6899 237943.2041 244467.2108 550962.0203 584424.129 264025.7589 388981.0588 298515.1373 206219.7373 752265.9175 215421.9309 576369.6351 213582.9253 353392.8701 446507.645 255708.0153 224921.403 524437.2544 191963.6583 298109.9149 368389.4321 601251.9882 1211175.242 396642.803 283884.4322 703253.7401 529548.2668 487386.6452 694120.2406 219946.5951 806626.8723 326004.0197 122194.5965 734442.3155 527920.6994 409837.8068 381427.0411 277927.4823 215284.5983 302240.0689 233243.9666 441008.1488 223961.3255 500004.9804 290130.8668 664048.3353 208778.5865 523589.0467 409142.1579 155082.4968 286151.4757 194950.8445 429462.2117 758568.9309 173293.114 235636.9699 447235.7685 162021.8719 672633.441 477336.9133 232920.9595 240765.034 191269.3385 381175.3816 419710.0142 200114.256 203840.7506 263317.7361 234264.6466 287100.5172 211394.6693 241540.9835 194304.4114 485434.3601 287272.6394 236656.4242 306656.4116 111294.3689 408725.4209 459937.8086 294984.5454 519345.2458 210858.9456 242978.1064 438274.8555 396438.8666 382185.693 327174.2171 338826.6439 373923.2461 522053.3486 138033.8756 841243.4913 293261.433 707212.0135 292.1_13.494 377407.4181 168200.683 163094.6488 201955.5061 129286.0546 415410.4046 143427.3572 281747.916 271433.7678 321855.4112 149761.6383 143336.4055 168186.1906 212099.2406 199689.4867 145961.6895 162123.3387 146154.2391 89911.9965 141558.4004 183772.0035 177287.2416 288502.9928 195481.0227 143816.5146 254493.7823 137087.771 208035.7453 226265.2613 155583.246 76685.48554 158436.2658 154524.0293 479681.7791 227719.4474 315990.6023 337189.316 265578.5753 119651.5334 219598.952 75337.60414 150742.9443 253171.631 49122.45534 207959.9258 326550.878 50209.18926 210618.2803 286300.1896 193427.1251 240844.8057 261357.5977 51325.46752 260529.3963 123807.3015 99773.76869 239164.6085 55507.66585 129904.0363 297184.755 141835.6428 207147.9833 254800.955 191653.5249 237601.8732 102510.977 168989.0181 264127.3125 99973.69753 174554.7608 224910.4372 110183.8486 214717.2659 167609.7033 91607.19059 182302.3999 269002.0157 120249.3477 119147.2074 142786.1297 136616.7713 70033.22116 144167.5615 189392.2677 116840.1444 158366.0808 99270.64586 328700.1302 130479.0493 145901.5671 197073.8245 160064.9986 129832.5898 293149.36 250288.0177 225475.2452 296331.8496 120854.9662 233473.1484 385833.3372 155337.9584 243352.5826 288856.7983 370313.1911 180929.8867 211474.5857 223716.1533 82312.98288 288282.7478 217.1_17.085 675540.3606 888490.7698 586512.3006 421141.7229 383267.9439 377741.3522 231862.5055 413931.5245 559672.039 956748.5676 572548.7114 1424764.283 392266.7994 459694.3476 477227.3155 373302.5356 420708.8403 1313837.686 964680.7866 485385.9722 646107.6467 518642.7603 378576.8178 1221017.652 398689.756 887290.7402 367673.7361 544661.292 743342.0167 500604.9753 413686.0092 1029440.403 317354.2663 446053.9269 625547.7512 964007.0756 2083960.157 881815.2413 483328.1004 1131308.183 898115.6495 776250.2237 1687426.832 333209.8732 1546109.203 497856.3333 226656.027 1201717.41 906124.4015 691724.8243 708564.1948 496268.8849 374837.4683 540734.458 427806.8571 895086.2007 387045.0924 792894.7312 459611.7254 1035233.052 360196.2278 799431.1789 759872.6654 303250.3757 496416.9226 312321.6189 692625.5703 1458451.727 265239.205 480009.8613 795218.0388 316441.215 1235267.072 742919.4966 483595.7308 430970.7907 309150.9139 574923.3545 706637.5053 306178.6601 329581.9691 527724.7789 504888.1134 531087.5385 337495.788 477996.8476 338166.6122 835153.5833 431041.0842 435961.7041 495066.4362 215614.03 694277.4819 743496.0299 666962.6464 933343.3539 384166.866 391674.8124 699018.8173 728020.3536 591576.535 664016.0681 562733.7532 646353.5189 922589.4251 206070.285 1440327.138 518125.6548 1201075.266 Urea 9666058.737 5007726.02 6518741.845 5395066.775 4285776.638 11642122.94 9793302.62 9034320.597 11159262.59 10608655.26 11593026.43 5874537.097 5156230.387 8686458.91 10700800.44 4920776.068 4936843.585 6698070.585 5532053.957 11752179.05 8996731.529 5447565.683 7332532.82 6427311.761 6103986.552 7580806.489 3775341.753 9536058.206 6214271.898 6212709.33 5915620.968 4605428.29 9129629.294 5095177.424 10704881.43 7203345.303 12615444.39 10889965.72 5767767.018 9009656.228 3654211.646 8399821.475 12254096.39 5826916.819 9029730.544 13219731.72 3191238.377 8984111.318 7699111 5870343.459 6010257.187 15714581.97 5533819.365 10845576.91 4653823.787 5432688.769 6002628.188 13313103.96 6042942.972 6123682.024 7525057.103 6126096.887 2317684.122 1746076.961 7391413.236 5385988.312 7514490.987 6908304.415 6148661.196 8135534.956 6333552.913 4248390.602 7183266.693 9241347.572 5781514.025 8144526.725 7377705.069 7404163.933 8018782.516 8041167.492 6463536.997 5554328.708 8419719.468 6226240.97 5908329.669 7391021.741 6486403.644 13389359.05 5908310.152 5165299.033 6513652.813 4738149.671 4547750.221 6509219.754 18414312.81 8286091.599 7371257.306 7024036.772 14047425.19 10719385.21 5684007.258 9101906.425 8203626.631 7177527.999 6504545.56 5066014.362 4205684.513 9143991.551 7422158.235 Valine 12994886.38 7321318.817 7366056.69 6094800.328 4777812.924 19821241.74 7971969.385 9713577.719 9351374.812 17598931.26 11608414.34 9473648.075 7005687.678 7367513.802 11037264.9 9784418.538 5139239.604 4737264.641 6536229.368 10892021.53 8947195.543 7994709.996 9499496.281 8796786.595 9595071.4 6362703.264 5621423.166 8537194.678 5705606.098 8452886.97 6637914.976 6756905.712 10664826.05 5680901.349 7936691.479 7867410.934 13643082.93 10188604.22 7734692.328 12210383.63 4009932.629 10046223.79 7729044.687 6972417.849 10629602.92 11547293.65 5347415.525 9816332.895 9489854.495 6770838.332 7249524.451 18659702.75 7407120.272 10033549.51 5400968.58 9154624.709 6494387.625 9784967.537 5692160.184 7873543.979 7553881.599 9311370.882 5157168 3330758.985 7082611.601 5375644.184 8586175.697 5506389.967 8003116.006 9296385.439 7762101.473 3097782.309 7557725.789 8629426.792 6439842.084 8822747.227 8717760.732 9009686.97 9194048.65 9076524.74 7632080.008 8642653.712 8089900.899 6234422.207 7427328.26 8005497.086 7633432.769 11395942.44 4695821.111 6754306.761 8049786.391 3216900.324 9756967.315 10283138.38 17141436.87 10385943.4 7389231.06 7504435.543 16779884.54 13023432.74 6564960.769 8679405.641 8513603.078 7766162.387 6045063.765 7572777.259 5347742.448 8864269.085 9344707.364 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG PubChemID (R)-3-Hydroxybutyric acid C01089 92135 2-hydroxybutyric acid C05984 440864 2-Ketoisocaproic acid - 189028 2-Methylalanine C03665 6119 "3,4-Dihydroxyphenylglycol" C05576 91528 3-indoleacetic acid C00954 802 Alanine C00041 5950 Aspartic acid C00049 5960 Butanedioic acid C00042 1738118 Cholesterol C00187 5997 cis-9-Octadecenoic acid - 965 Citric acid C00158 311 Fumaric acid C00122 444972 Glutamic acid C00025 33032 Glycerol C00116 753 Glycine C00037 750 Glycolic acid C03547 757 Isoleucine C00407 6306 Lactic acid C00186 107689 Leucine C00123 6106 Linoleic acid C01595 5280450 m-Cresol C01467 342 Methionine C00073 6137 Myo-Inositol C00137 - O-Ethylhydroxylamine C00189 69357 Oxalic acid C00209 971 Palmitic acid C00249 985 Palmitoleic acid C08362 445638 Phenylalanine C00079 6140 Phosphoric acid C00009 1004 Proline C16435 614 Pyroglutamic acid C01879 7405 Pyruvic acid C00022 1060 Serine C00065 5951 Stearic acid C01530 5281 307.1576_14.625 - - 218.1027_17.741 - - 73_16.889 - - 217.1043_16.843 - - 307.1579_17.047 - - 307.1576_17.113 - - 361.1681_17.83 - - 299_18.045 - - 217_17.278 - - 262.1_9.76 - - Tartaric acid C00898 444305 Threonic acid C01620 5460407 Threonine C00188 6288 trans-4-hydroxy-proline C01157 5810 trans-9-Octadecenoic acid C01712 637517 319.1_17.147 - - 158.1_9.766 - - 292.1_10.548 - - 292.1_10.848 - - 186.1_13.832 - - 257.2_14.67 - - 232.12_13.028 - - 319.1_16.734 - - 205.1_17.085 - - 292.1_13.494 - - 217.1_17.085 - - Urea C00086 1176 Valine C00183 6287 METABOLITES_END #END