#METABOLOMICS WORKBENCH michaelsa93_20160506_131115_mwtab.txt DATATRACK_ID:619 VERSION 1 CREATED_ON July 9, 2016, 2:10 pm #PROJECT PR:PROJECT_TITLE Metabolomic markers of altered nucleotide metabolism in early stage PR:PROJECT_TITLE adenocarcinoma PR:PROJECT_SUMMARY Lung cancer has been the leading cause of cancer death in the United States and PR:PROJECT_SUMMARY worldwide for many decades. Low dose spiral computerized tomography (LDCT) is PR:PROJECT_SUMMARY likely to become the first approved screening and early detection test in the PR:PROJECT_SUMMARY upcoming year, but it is plagued by a high false-positive rate. There is a need PR:PROJECT_SUMMARY to develop complementary screening and early detection tools. A blood-based PR:PROJECT_SUMMARY "lung cancer" signature is an attractive solution. Given that our knowledge of PR:PROJECT_SUMMARY the molecular biology of smoking-induced lung cancer has dramatically increased PR:PROJECT_SUMMARY over the past few years, this approach is plausible. To date, this effort has PR:PROJECT_SUMMARY been focused on the identification of genomic and proteomic signatures with PR:PROJECT_SUMMARY limited success. A broader strategy that incorporates additional cancer traits PR:PROJECT_SUMMARY is needed. It is well recognized that wide coverage of cellular metabolism in PR:PROJECT_SUMMARY cancer could help provide valuable diagnostic biomarkers and potentially PR:PROJECT_SUMMARY identify molecular drivers of tumorigenesis. Recent advances in mass PR:PROJECT_SUMMARY spectrometry have enabled comprehensive metabolomic analyses of lipids, PR:PROJECT_SUMMARY carbohydrates, amino acids, and nucleotides within a variety of biologic PR:PROJECT_SUMMARY matrices. Early evidence from metabolomic investigation of cancer has identified PR:PROJECT_SUMMARY many altered biochemical profiles. However, to date, there have been few PR:PROJECT_SUMMARY investigations of lung cancer, and most studies have looked at blood plasma or PR:PROJECT_SUMMARY were limited by small sample sizes with mixed histologies. In the current PR:PROJECT_SUMMARY investigation, gas chromatography time-offlight mass spectrometry (GC-TOF) was PR:PROJECT_SUMMARY used to measure 462 lipid, carbohydrate, amino acid, organic acid, and PR:PROJECT_SUMMARY nucleotide metabolites in 39 malignant and nonmalignant lung tissue pairs from PR:PROJECT_SUMMARY current or former smokers with early stage adenocarcinoma. This study cohort PR:PROJECT_SUMMARY represents patient characteristics and tumor histology most likely to be PR:PROJECT_SUMMARY detected with LDCT screening. We hypothesize that identification of PR:PROJECT_SUMMARY cancer-induced cellular and tissue level biochemical changes can offer a robust PR:PROJECT_SUMMARY method for identification of candidate circulating biomarkers and improve our PR:PROJECT_SUMMARY understanding of biochemical changes involved in adenocarcinoma tumorigenesis. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 PR:PUBLICATIONS doi: 10.1158/1940-6207 #STUDY ST:STUDY_TITLE Metabolomic markers of altered nucleotide metabolism in early stage ST:STUDY_TITLE adenocarcinoma (part I) ST:STUDY_SUMMARY Lung cancer has been the leading cause of cancer death in the United States and ST:STUDY_SUMMARY worldwide for many decades. Low dose spiral computerized tomography (LDCT) is ST:STUDY_SUMMARY likely to become the first approved screening and early detection test in the ST:STUDY_SUMMARY upcoming year, but it is plagued by a high false-positive rate. There is a need ST:STUDY_SUMMARY to develop complementary screening and early detection tools. A blood-based ST:STUDY_SUMMARY "lung cancer" signature is an attractive solution. Given that our knowledge of ST:STUDY_SUMMARY the molecular biology of smoking-induced lung cancer has dramatically increased ST:STUDY_SUMMARY over the past few years, this approach is plausible. To date, this effort has ST:STUDY_SUMMARY been focused on the identification of genomic and proteomic signatures with ST:STUDY_SUMMARY limited success. A broader strategy that incorporates additional cancer traits ST:STUDY_SUMMARY is needed. It is well recognized that wide coverage of cellular metabolism in ST:STUDY_SUMMARY cancer could help provide valuable diagnostic biomarkers and potentially ST:STUDY_SUMMARY identify molecular drivers of tumorigenesis. Recent advances in mass ST:STUDY_SUMMARY spectrometry have enabled comprehensive metabolomic analyses of lipids, ST:STUDY_SUMMARY carbohydrates, amino acids, and nucleotides within a variety of biologic ST:STUDY_SUMMARY matrices. Early evidence from metabolomic investigation of cancer has identified ST:STUDY_SUMMARY many altered biochemical profiles. However, to date, there have been few ST:STUDY_SUMMARY investigations of lung cancer, and most studies have looked at blood plasma or ST:STUDY_SUMMARY were limited by small sample sizes with mixed histologies. In the current ST:STUDY_SUMMARY investigation, gas chromatography time-offlight mass spectrometry (GC-TOF) was ST:STUDY_SUMMARY used to measure 462 lipid, carbohydrate, amino acid, organic acid, and ST:STUDY_SUMMARY nucleotide metabolites in 39 malignant and nonmalignant lung tissue pairs from ST:STUDY_SUMMARY current or former smokers with early stage adenocarcinoma. This study cohort ST:STUDY_SUMMARY represents patient characteristics and tumor histology most likely to be ST:STUDY_SUMMARY detected with LDCT screening. We hypothesize that identification of ST:STUDY_SUMMARY cancer-induced cellular and tissue level biochemical changes can offer a robust ST:STUDY_SUMMARY method for identification of candidate circulating biomarkers and improve our ST:STUDY_SUMMARY understanding of biochemical changes involved in adenocarcinoma tumorigenesis. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:PUBLICATIONS doi: 10.1158/1940-6207 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 55-91 SU:GENDER M/F SU:HUMAN_RACE Caucasian, Asian SU:HUMAN_SMOKING_STATUS Current vs. former #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1 121129bbdsa01_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=67; Race=White SUBJECT_SAMPLE_FACTORS 2 121129bbdsa37_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:No Stage=pT2N0M0 (IA); Age=55; Race=White SUBJECT_SAMPLE_FACTORS 3 121130bbdsa18_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=79; Race=White SUBJECT_SAMPLE_FACTORS 4 121129bbdsa47_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=63; Race=White SUBJECT_SAMPLE_FACTORS 5 121129bbdsa46_1 Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=65; Race=White SUBJECT_SAMPLE_FACTORS 6 121130bbdsa09_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=73; Race=White SUBJECT_SAMPLE_FACTORS 8 121129bbdsa13_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=65; Race=White SUBJECT_SAMPLE_FACTORS 10 121130bbdsa22_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=91; Race=White SUBJECT_SAMPLE_FACTORS 11 121129bbdsa26_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1 NO Mx (IA); Age=79; Race=White SUBJECT_SAMPLE_FACTORS 12 121129bbdsa15_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=70; Race=White SUBJECT_SAMPLE_FACTORS 13 121130bbdsa04_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1a N0 M0 (IA); Age=70; Race=White SUBJECT_SAMPLE_FACTORS 14 121130bbdsa10_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 15 121129bbdsa45_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 17 121130bbdsa11_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=59; Race=White SUBJECT_SAMPLE_FACTORS 18 121129bbdsa02_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=71; Race=White SUBJECT_SAMPLE_FACTORS 19 121130bbdsa32_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT2N0Mx (IB); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 20 121129bbdsa04_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=(LUL) pT2 N0 Mx, (RUL) pT1 N0 Mx (IB); Age=80; Race=Unknown_Refused SUBJECT_SAMPLE_FACTORS 24 121129bbdsa14_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 25 121130bbdsa34_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=83; Race=White SUBJECT_SAMPLE_FACTORS 26 121130bbdsa21_1 Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 27 121129bbdsa10_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=70; Race=White SUBJECT_SAMPLE_FACTORS 28 121129bbdsa27_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ bac | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=80; Race=White SUBJECT_SAMPLE_FACTORS 29 121130bbdsa06_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT2N0Mx (IB); Age=80; Race=White SUBJECT_SAMPLE_FACTORS 30 121130bbdsa24_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:Yes Stage=pT2N0M0 (IA); Age=55; Race=White SUBJECT_SAMPLE_FACTORS 31 121130bbdsa35_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=59; Race=White SUBJECT_SAMPLE_FACTORS 32 121130bbdsa12_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=73; Race=White SUBJECT_SAMPLE_FACTORS 33 121130bbdsa17_1 Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 34 121129bbdsa08_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=63; Race=White SUBJECT_SAMPLE_FACTORS 35 121129bbdsa06_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=74; Race=White SUBJECT_SAMPLE_FACTORS 36 121130bbdsa02_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=58; Race=White SUBJECT_SAMPLE_FACTORS 37 121129bbdsa05_1 Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=59; Race=White SUBJECT_SAMPLE_FACTORS 39 121129bbdsa40_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=63; Race=White SUBJECT_SAMPLE_FACTORS 40 121129bbdsa44_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=74; Race=White SUBJECT_SAMPLE_FACTORS 43 121130bbdsa01_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=79; Race=White SUBJECT_SAMPLE_FACTORS 44 121129bbdsa41_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:No Stage=pT1 N0 M0 (IA); Age=63; Race=White SUBJECT_SAMPLE_FACTORS 45 121129bbdsa25_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=63; Race=White SUBJECT_SAMPLE_FACTORS 46 121129bbdsa48_1 Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=69; Race=White SUBJECT_SAMPLE_FACTORS 47 121129bbdsa34_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=65; Race=White SUBJECT_SAMPLE_FACTORS 49 121130bbdsa29_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1N0Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 50 121129bbdsa12_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=85; Race=White SUBJECT_SAMPLE_FACTORS 52 121130bbdsa03_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1 NO Mx (IA); Age=79; Race=White SUBJECT_SAMPLE_FACTORS 53 121129bbdsa18_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=79; Race=White SUBJECT_SAMPLE_FACTORS 54 121129bbdsa16_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=58; Race=White SUBJECT_SAMPLE_FACTORS 55 121129bbdsa38_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:No Stage=pT2N0Mx(IB); Age=77; Race=Asian SUBJECT_SAMPLE_FACTORS 56 121130bbdsa08_1 Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=62; Race=White SUBJECT_SAMPLE_FACTORS 58 121129bbdsa30_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=67; Race=White SUBJECT_SAMPLE_FACTORS 59 121130bbdsa20_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=62; Race=White SUBJECT_SAMPLE_FACTORS 61 121130bbdsa16_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=83; Race=White SUBJECT_SAMPLE_FACTORS 62 121130bbdsa19_1 Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=65; Race=White SUBJECT_SAMPLE_FACTORS 63 121129bbdsa50_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=62; Race=White SUBJECT_SAMPLE_FACTORS 64 121130bbdsa30_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 65 121130bbdsa07_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=85; Race=White SUBJECT_SAMPLE_FACTORS 66 121129bbdsa07_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1N0Mx (IA); Age=64; Race=Unknown_Refused SUBJECT_SAMPLE_FACTORS 68 121130bbdsa13_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:Yes Stage=pT2N0Mx(IB); Age=77; Race=Asian SUBJECT_SAMPLE_FACTORS 69 121130bbdsa14_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=80; Race=White SUBJECT_SAMPLE_FACTORS 70 121129bbdsa24_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=69; Race=White SUBJECT_SAMPLE_FACTORS 71 121129bbdsa43_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=(LUL) pT2 N0 Mx, (RUL) pT1 N0 Mx (IB); Age=80; Race=Unknown_Refused SUBJECT_SAMPLE_FACTORS 72 121130bbdsa27_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=69; Race=White SUBJECT_SAMPLE_FACTORS 73 121129bbdsa22_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT1 N0 Mx (IA); Age=80; Race=White SUBJECT_SAMPLE_FACTORS 74 121130bbdsa31_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=84; Race=White SUBJECT_SAMPLE_FACTORS 75 121129bbdsa33_1 Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=59; Race=White SUBJECT_SAMPLE_FACTORS 78 121129bbdsa35_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT2N0Mx (IB); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 79 121129bbdsa11_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=91; Race=White SUBJECT_SAMPLE_FACTORS 80 121130bbdsa37_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1N0Mx (IA); Age=64; Race=Unknown_Refused SUBJECT_SAMPLE_FACTORS 81 121130bbdsa23_1 Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=69; Race=White SUBJECT_SAMPLE_FACTORS 83 121129bbdsa29_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 84 121129bbdsa09_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=75; Race=White SUBJECT_SAMPLE_FACTORS 85 121130bbdsa26_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=75; Race=White SUBJECT_SAMPLE_FACTORS 87 121129bbdsa32_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:Yes Stage=pT1 N0 M0 (IA); Age=63; Race=White SUBJECT_SAMPLE_FACTORS 89 121130bbdsa25_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1a N0 M0 (IA); Age=70; Race=White SUBJECT_SAMPLE_FACTORS 90 121130bbdsa05_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=79; Race=White SUBJECT_SAMPLE_FACTORS 91 121129bbdsa39_1 Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=62; Race=White SUBJECT_SAMPLE_FACTORS 93 121130bbdsa36_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=84; Race=White SUBJECT_SAMPLE_FACTORS 94 121129bbdsa31_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ bac | Tumor Present:Yes Stage=pT2 N0 Mx (IB); Age=80; Race=White SUBJECT_SAMPLE_FACTORS 95 121129bbdsa23_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Stage=pT2 N0 Mx (IB); Age=71; Race=White SUBJECT_SAMPLE_FACTORS 96 121130bbdsa15_1 Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Stage=pT1 N0 Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS 97 121129bbdsa17_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Stage=pT2N0Mx (IB); Age=80; Race=White SUBJECT_SAMPLE_FACTORS 100 121129bbdsa21_1 Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:No Stage=pT1N0Mx (IA); Age=78; Race=White SUBJECT_SAMPLE_FACTORS RS01 121129bbdsa03_1 Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Stage=-; Age=-; Race=- SUBJECT_SAMPLE_FACTORS RS02 121129bbdsa49_1 Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Stage=-; Age=-; Race=- SUBJECT_SAMPLE_FACTORS RS03 121129bbdsa42_1 Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Stage=-; Age=-; Race=- SUBJECT_SAMPLE_FACTORS RS04 121130bbdsa28_1 Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Stage=-; Age=-; Race=- SUBJECT_SAMPLE_FACTORS RS05 121130bbdsa33_1 Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Stage=-; Age=-; Race=- SUBJECT_SAMPLE_FACTORS RS06 121129bbdsa19_1 Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Stage=-; Age=-; Race=- SUBJECT_SAMPLE_FACTORS RS07 121129bbdsa20_1 Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Stage=-; Age=-; Race=- SUBJECT_SAMPLE_FACTORS RS08 121129bbdsa36_1 Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Stage=-; Age=-; Race=- SUBJECT_SAMPLE_FACTORS RS09 121129bbdsa28_1 Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Stage=-; Age=-; Race=- #COLLECTION CO:COLLECTION_SUMMARY Deidentified malignant and adjacent nonmalignant lung tissue was obtained from CO:COLLECTION_SUMMARY the New York University biorepository. Residual tumor and adjacent nonmalignant CO:COLLECTION_SUMMARY tissue was harvested from the resected lung after routine pathologic protocols CO:COLLECTION_SUMMARY were completed, following an approved Institutional Review Board (IRB) protocol CO:COLLECTION_SUMMARY with patient consent. Two to three tissue pieces were aliquoted into 1.5 mL Nunc CO:COLLECTION_SUMMARY vials, and then immediately placed in liquid nitrogen. After transport in liquid CO:COLLECTION_SUMMARY nitrogen, each vial was barcoded and stored at 80 C until analyzed. CO:COLLECTION_PROTOCOL_FILENAME Cancer_Prev_Res-2015-Wikoff-410-8.pdf CO:SAMPLE_TYPE Tissue #TREATMENT TR:TREATMENT_SUMMARY All specimens were clinically annotated for age, gender, race, histology, TR:TREATMENT_SUMMARY smoking status, pack-years, and stage of disease. For this clinical study, TR:TREATMENT_SUMMARY samples were selected that came from patients who met the following criteria: TR:TREATMENT_SUMMARY (i) current or former smokers, (ii) adenocarcinoma histology, (iii) pathologic TR:TREATMENT_SUMMARY stage IA or IB, and (iv) had understood and signed the IRB consent form. TR:TREATMENT_PROTOCOL_FILENAME Cancer_Prev_Res-2015-Wikoff-410-8.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2. SP:SAMPLEPREP_SUMMARY Gently rotate or aspirate the blood samples for about 10s to obtain a SP:SAMPLEPREP_SUMMARY homogenised sample. 3. Aliquot 30?l of plasma sample to a 1.0 mL extraction SP:SAMPLEPREP_SUMMARY solution. The extraction solution has to be prechilled using the ThermoElectron SP:SAMPLEPREP_SUMMARY Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s SP:SAMPLEPREP_SUMMARY and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If SP:SAMPLEPREP_SUMMARY you are using more than one sample, keep the rest of the sample on ice (chilled SP:SAMPLEPREP_SUMMARY at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf SP:SAMPLEPREP_SUMMARY using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450?L portions of the SP:SAMPLEPREP_SUMMARY supernatant. One for analysis and one for a backup sample. Store the backup SP:SAMPLEPREP_SUMMARY aliquot in -20°C freezer. 7. Evaporate one 450?L aliquots of the sample in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 450 ?L 50% acetonitrile (degassed as given SP:SAMPLEPREP_SUMMARY above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf SP:SAMPLEPREP_SUMMARY 5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the SP:SAMPLEPREP_SUMMARY supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12. SP:SAMPLEPREP_SUMMARY Submit to derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_blood-GCTOF-11082012.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Corporation Rtx-5Sil MS CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50-330C CH:COLUMN_PRESSURE 7.7 PSI CH:INJECTION_TEMPERATURE 50 C ramped to 250 C by 12 C/s CH:SAMPLE_INJECTION 0.5 uL CH:TRANSFERLINE_TEMPERATURE 230C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION ChromaTOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250 C MS:IONIZATION Pos MS:IONIZATION_ENERGY 70 eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250 C MS:SCAN_RANGE_MOVERZ 85-500 Da MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 85-500 Da MS:SKIMMER_VOLTAGE 1850 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 121129bbdsa47_1 121130bbdsa02_1 121129bbdsa34_1 121129bbdsa05_1 121130bbdsa10_1 121130bbdsa17_1 121129bbdsa45_1 121130bbdsa31_1 121129bbdsa18_1 121130bbdsa22_1 121129bbdsa43_1 121129bbdsa27_1 121129bbdsa21_1 121129bbdsa26_1 121130bbdsa11_1 121129bbdsa08_1 121129bbdsa39_1 121129bbdsa12_1 121130bbdsa34_1 121129bbdsa23_1 121129bbdsa01_1 121130bbdsa19_1 121129bbdsa09_1 121129bbdsa14_1 121130bbdsa05_1 121129bbdsa35_1 121130bbdsa12_1 121129bbdsa10_1 121130bbdsa27_1 121129bbdsa48_1 121129bbdsa22_1 121129bbdsa50_1 121130bbdsa37_1 121129bbdsa38_1 121129bbdsa41_1 121129bbdsa06_1 121130bbdsa25_1 121129bbdsa37_1 121129bbdsa17_1 121129bbdsa40_1 121129bbdsa16_1 121129bbdsa13_1 121129bbdsa33_1 121129bbdsa29_1 121130bbdsa21_1 121130bbdsa30_1 121130bbdsa36_1 121130bbdsa18_1 121129bbdsa11_1 121129bbdsa04_1 121129bbdsa31_1 121130bbdsa29_1 121130bbdsa03_1 121130bbdsa35_1 121129bbdsa25_1 121130bbdsa08_1 121130bbdsa07_1 121130bbdsa16_1 121129bbdsa02_1 121129bbdsa30_1 121129bbdsa46_1 121130bbdsa26_1 121130bbdsa15_1 121130bbdsa01_1 121130bbdsa32_1 121130bbdsa09_1 121129bbdsa15_1 121129bbdsa24_1 121130bbdsa23_1 121130bbdsa14_1 121130bbdsa20_1 121129bbdsa07_1 121130bbdsa13_1 121129bbdsa32_1 121129bbdsa44_1 121130bbdsa04_1 121130bbdsa24_1 121130bbdsa06_1 121130bbdsa33_1 121130bbdsa28_1 121129bbdsa49_1 121129bbdsa42_1 121129bbdsa36_1 121129bbdsa28_1 121129bbdsa20_1 121129bbdsa19_1 121129bbdsa03_1 Factors Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ bac | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:No Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:No Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ bac | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:Yes Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:M | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:Yes Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- xylitol 876 851 173 1448 319 642 775 331 211 602 393 336 455 866 439 243 851 359 667 579 940 666 472 179 389 1032 419 881 826 1592 475 411 669 382 1423 504 318 567 569 1294 565 845 622 636 628 404 329 759 1554 793 461 818 803 309 1019 1164 617 1568 708 550 1110 395 387 678 1362 1587 1003 1118 1641 863 797 984 1151 1937 752 702 781 541 694 735 840 885 927 722 812 839 903 xanthosine 63 85 87 150 96 60 214 214 216 91 175 129 152 118 144 76 115 95 69 133 125 209 67 146 170 147 178 144 165 93 108 146 123 110 61 137 108 118 194 105 154 100 55 200 131 179 118 135 118 82 409 423 174 226 72 96 283 78 63 192 106 105 69 477 52 87 79 87 121 151 68 91 141 92 71 78 55 100 98 82 75 72 147 117 132 122 74 xanthine 616 921 173 276 738 228 341 478 511 373 333 132 475 518 519 396 516 718 731 537 900 747 1996 1272 664 1903 235 685 757 657 294 895 270 1344 733 503 516 828 437 617 355 1848 5429 490 1441 406 199 2096 1386 407 549 4258 486 461 371 882 630 2019 1688 501 597 2278 1597 2161 2707 933 5555 3163 7604 2611 1781 230 2265 1204 1348 1346 2390 457 989 886 1000 1189 920 983 948 1004 1031 valine 101512 124250 64951 57860 119864 65814 59741 130458 80968 70664 63755 74486 90326 82324 105340 52001 116330 83680 100552 115831 96481 124405 158749 103994 136401 141560 99559 124294 114978 78625 77549 100800 85711 192602 136549 79806 113363 90580 87579 114464 78093 95437 165499 73914 85463 117313 90435 76003 86654 78225 95218 108232 93282 47387 58794 136947 66568 174071 86767 76669 103431 131801 136777 102374 72140 103202 65368 117633 161409 104330 112991 129819 110171 95151 70615 99988 83861 75169 120648 108159 106100 117582 108936 111803 111866 114342 105424 uridine-5'-monophosphate 55 77 118 249 70 83 247 264 147 98 106 134 121 66 115 85 91 71 57 175 147 145 80 139 205 679 91 133 105 53 135 149 146 80 17 84 81 111 111 166 208 43 29 200 244 156 422 72 133 113 306 82 232 191 63 78 570 153 77 209 66 128 50 89 155 79 199 89 140 118 158 165 193 82 101 91 38 79 128 89 51 108 96 157 124 94 65 uridine 3162 1425 1340 2742 1644 517 3724 3515 1467 1537 475 499 1006 1761 5869 2090 1652 2591 1803 1210 5206 2255 1565 1646 2223 1224 2847 2586 1912 664 993 1541 2776 2577 1710 858 2685 3132 1542 3554 301 1347 2719 910 269 1937 3682 1625 171 829 3741 494 1335 3761 1334 1963 1866 597 1558 1113 4369 1050 194 1644 671 2320 822 881 217 285 833 265 1124 2048 497 3155 248 181 1383 1363 2077 2337 1377 2421 1758 1250 2088 uric acid 4414 3409 2687 1082 4033 3503 1692 685 171 2875 5292 1624 1762 2309 972 4265 7534 2113 3333 2298 4173 194 2077 175 218 3236 3863 2992 2966 4091 1849 461 5556 133 2043 5249 2205 7917 4870 3825 5046 3106 948 2085 1435 1352 1577 6684 4120 6029 1511 6431 3606 1542 4776 6773 272 3040 4010 3967 5894 3094 1630 4712 9012 4006 5810 3744 4593 3366 4085 4207 5253 2815 5553 2999 6959 7171 2168 2157 2186 2360 2044 2129 1899 2275 2290 urea 99219 32812 73342 33928 116582 68894 69146 60413 111214 140431 108614 93851 101904 82562 52994 109519 183715 67117 111603 66761 106995 98968 70509 82525 191137 163113 116643 61730 138449 121785 192777 72086 73127 123706 71122 148886 86918 116977 189646 121776 124611 81285 30968 75713 83474 76949 135753 171055 176086 95646 102701 82414 109137 32753 137579 109410 208246 80995 47918 138934 93433 137250 82618 113513 86994 82336 53935 120756 103684 187545 96730 111877 197700 61293 123232 63257 96823 153704 119549 85940 83589 100161 115942 84498 143770 118567 109143 uracil 23971 29581 5118 15438 25490 14068 8427 22983 7978 10431 5745 15409 3404 11953 11766 5722 8726 23397 16948 10044 24447 31313 33678 12100 21027 44461 19827 34142 22293 4168 10509 10549 2736 31952 44600 4687 19237 12695 8396 34307 4497 24773 26112 24167 24754 14416 17394 8205 20328 18753 5474 32178 33548 13049 7108 25575 10999 49790 21626 11996 17871 88936 42179 29104 31232 43941 23625 34040 39754 16237 21704 8464 22970 29410 26198 35329 9974 4204 22249 22234 20806 23247 21850 21399 20664 22597 21862 UDP-glucuronic acid 257 93 209 187 121 175 181 234 267 137 242 408 149 222 148 288 137 127 158 587 341 277 135 485 295 233 101 138 185 166 166 177 144 157 376 123 128 142 443 122 193 184 212 232 248 319 385 416 288 227 350 135 191 215 302 196 342 259 587 320 293 351 135 167 335 186 233 443 241 159 383 217 262 414 246 127 158 586 168 166 202 165 161 215 212 193 191 UDP GlcNAc 394 98 326 318 84 267 121 185 274 257 197 350 167 115 93 233 79 99 99 176 129 202 56 101 154 159 40 75 197 259 143 62 143 66 320 116 128 181 70 108 133 341 442 828 428 348 540 479 733 388 354 147 208 446 468 129 280 1090 206 327 116 62 141 155 1361 363 514 192 292 202 611 375 440 411 408 81 621 347 207 195 271 300 261 63 172 200 260 tyrosine 57207 40500 16154 24003 60499 25008 38121 67394 22963 22289 20112 23213 22028 51024 57701 13161 25384 40335 58572 31605 33752 24748 67011 36876 50868 61300 38421 39511 45933 31132 29523 25179 24350 46616 60725 35463 40447 48134 29304 60477 25724 49399 105227 42715 44915 45028 38011 37997 28954 33673 47990 33236 32848 22969 16137 41598 14628 64295 43848 19134 46856 61880 47110 34437 28992 46663 33640 53671 66895 38360 35089 47399 37104 50664 43716 50269 27649 20531 39925 39359 48624 54701 45313 44689 46452 41547 48782 tryptophan 8725 7702 5959 615 7219 286 833 9798 5452 4369 2436 4997 5428 14766 17154 5412 7773 3179 7358 15225 21915 604 7416 5736 24599 9725 4013 17129 12043 9586 336 9169 7614 43757 5112 10176 16189 2451 6120 13254 5495 7328 4525 4778 1517 2545 5368 11560 10179 9516 11401 6705 7615 4759 4994 12173 666 15400 11697 9605 6200 4745 2435 5232 6326 8768 5561 352 20104 7769 5478 9061 7494 4181 8215 8345 6025 5602 7931 7118 9871 9566 7484 9316 9066 7797 9968 triethanolamine 252 315 289 437 334 474 564 386 250 267 206 1177 233 204 427 236 203 191 217 398 283 281 149 431 740 237 310 664 245 160 269 239 521 229 267 240 200 346 341 384 370 224 161 421 210 376 265 240 166 207 807 222 292 362 194 120 340 90 144 287 169 114 107 126 218 537 196 219 156 243 140 279 288 155 210 211 117 231 282 212 198 235 201 217 260 229 224 trehalose 4384 1091 1082 2722 4896 911 3064 2387 1747 2017 752 16580 1192 3309 2360 944 1726 4625 3154 3649 1641 2559 5040 5088 4472 3582 1753 1107 2850 1822 1478 2027 1593 3332 6316 2099 3526 1651 1959 2518 1438 3340 10021 14327 2425 3571 14235 3087 485 1278 5784 627 6593 1186 1387 2319 3046 94 30397 978 2138 6803 2843 468 2539 2812 23330 9756 455 3195 870 3370 2413 7704 4859 5717 4280 2860 4150 4100 4455 5115 4875 4404 5253 4177 4548 trans-4-hydroxyproline 205 229 346 554 341 492 449 295 433 591 294 654 315 223 363 301 342 375 297 406 390 468 171 267 386 513 476 332 282 216 488 317 600 297 322 373 363 356 526 206 301 490 271 380 475 543 561 418 978 514 509 267 381 716 610 385 544 620 399 399 384 227 347 447 659 711 204 495 738 560 275 392 714 356 669 405 509 429 413 405 367 376 472 396 476 418 345 tocopherol alpha 3099 1009 294 1450 244 1483 1103 1441 308 187 472 5312 324 249 5429 1092 331 818 2292 363 411 300 188 250 316 1102 586 2354 1180 622 643 283 1125 165 818 406 571 429 2073 2004 2070 3677 2812 2313 4169 2774 3427 1874 5047 1554 1504 1635 1752 4830 2989 2079 314 5218 1617 359 1268 2406 911 1938 2801 1882 3764 2772 1772 2765 3232 993 1085 2350 1701 3282 2345 1091 1247 1095 1132 1334 1207 1266 1243 1178 1269 thymine 160 93 71 145 193 78 209 201 197 103 116 167 224 181 148 111 125 109 87 230 114 175 98 124 149 173 93 154 152 122 222 137 168 109 134 201 125 107 166 167 247 99 291 172 135 134 166 157 162 93 402 222 179 151 99 81 181 227 106 202 126 282 92 100 156 157 85 155 463 156 165 127 199 146 134 133 128 95 127 130 116 126 179 149 159 161 121 threonine 40865 41497 22186 25898 44401 30398 24787 50480 21693 22300 20115 32053 25662 34955 38265 16709 22556 34634 43014 30926 23303 40204 55107 45063 41383 34739 35281 27882 41499 25324 26050 25130 25014 41556 38664 26689 33865 31233 27740 31815 32538 39543 46904 31974 38842 46884 44929 32975 29276 28240 31016 38757 32267 19794 20717 34573 23874 53509 27305 23095 36017 39920 48491 40276 25260 38031 21940 49225 49440 33682 34418 47470 34881 28835 34330 35278 28090 27411 40039 36601 38522 39844 38975 38348 39410 37582 36908 threonic acid 7878 6457 6534 7618 4216 9734 4592 4152 6096 9917 6365 6223 5351 3873 4485 9320 5499 6580 6396 4201 7234 8403 1184 856 4342 3279 5143 4985 5998 3491 5197 7681 13073 2916 3775 7056 6726 9677 9414 6513 8660 15579 1175 3916 6663 4569 6111 4406 8935 5510 5172 7858 10742 5357 19937 3886 6592 1356 2852 11233 10459 984 1433 2784 6690 7607 7667 1903 2576 7226 11091 11098 8011 9121 6193 7415 15185 12194 6793 5920 6506 7474 7203 6952 7314 6953 6594 threitol 163 209 136 191 103 174 189 247 249 676 236 194 259 259 176 201 237 190 216 249 293 199 172 172 323 330 168 297 331 134 355 317 236 275 117 401 227 246 409 226 208 110 80 154 132 274 169 279 514 163 324 172 267 162 187 288 306 143 191 376 148 142 134 241 258 177 223 357 218 380 182 203 230 121 189 233 174 503 270 126 186 265 287 310 312 266 159 taurine 92275 122677 130808 116914 71972 161342 64030 52900 95056 151226 113962 74285 98575 35682 66974 63830 116078 92602 126551 82248 123814 80287 69358 52338 58937 66831 111460 85984 71514 172305 92519 69280 111140 73789 75520 65521 111016 132653 76885 66866 137872 198996 75571 39576 91252 66631 47668 175149 195272 145717 45344 227421 70989 35252 112268 130693 52565 120281 81736 90225 147383 115190 57588 130146 186689 211263 212760 120789 71792 72843 145523 64197 209905 104758 136881 91616 255902 117532 108963 116230 126026 117872 89244 109329 121573 111594 123731 tagatose 155 54 126 130 142 127 227 170 228 137 266 115 189 27 104 137 169 134 81 208 126 121 81 182 166 142 154 152 186 123 92 267 181 317 63 172 218 119 326 58 231 64 78 90 120 181 85 215 95 147 299 57 112 121 89 122 205 52 107 248 95 100 144 65 57 52 87 91 87 243 78 217 103 109 74 90 55 134 148 101 112 117 133 142 166 136 109 sucrose 154 85 1495 257 90 998 370 212 315 175 92 4253 2143 371 243 497 274 116 130 256 273 165 199 2190 1917 72 358 1756 45 2030 145 113 201 71 320 171 114 642 128 192 85 228 457 140 330 150 335 491 60 261 251 2717 49 369 1692 80 153 1566 222 232 167 88 67 80 412 106 101 273 2827 75 58 80 32 1575 123 109 694 482 318 349 320 461 446 305 335 343 333 succinic acid 1029 611 1455 997 1417 1082 731 445 1589 1584 1512 592 1392 1041 606 1487 1508 759 911 562 1087 1322 470 1144 634 664 718 712 1556 3003 1909 1396 1972 489 903 886 721 1223 1517 456 985 420 231 1140 1809 1108 408 5214 2572 2498 638 2344 1391 952 2123 996 1483 2778 136 2040 918 313 1123 1821 7485 372 1057 869 937 1637 1755 1628 350 621 1462 323 1570 1832 1411 1069 1114 1285 1375 1452 1344 1460 1102 stigmasterol 254 146 223 471 182 113 513 496 334 266 258 257 331 75 410 128 331 251 158 307 315 202 156 298 449 45 123 230 285 113 238 444 217 143 176 173 231 172 277 224 254 228 159 333 393 348 230 238 275 242 770 147 310 299 223 204 363 120 201 496 310 236 118 131 172 222 181 162 183 263 189 215 180 223 141 157 132 191 281 162 177 173 189 209 271 245 160 stearic acid 248692 233350 431084 534901 174932 263517 552609 303406 141695 280750 162426 409050 125699 316908 416629 385194 128440 217953 244011 144609 258294 262996 107547 192138 168846 134086 295060 328720 181279 347205 169415 190560 143527 110870 276012 432384 132303 286762 126535 242783 195007 234902 98720 150274 480096 180224 91515 320106 115100 190910 338115 203746 124699 812971 378237 116130 237243 92700 170620 191147 234190 129219 96307 207890 200219 145455 318482 98108 134188 135208 152169 155109 127347 113160 167346 232522 215343 191128 127368 262685 274992 317169 162635 147089 151942 137605 257419 spermidine 614 183 236 334 197 198 504 456 214 221 350 140 309 274 315 253 351 548 101 288 267 224 191 317 358 142 265 240 439 135 302 286 232 243 83 450 257 491 220 139 231 173 115 194 320 411 190 271 109 191 512 127 411 248 198 155 254 85 273 373 477 147 133 87 123 161 119 120 133 185 104 138 112 174 99 237 74 166 236 191 180 181 213 276 216 235 200 sorbitol 403 28 546 260 671 368 322 251 1337 380 1431 72 47 577 539 51 371 463 79 496 99 93 225 404 513 446 28 58 351 13247 669 2037 672 477 468 454 251 605 147 1056 403 138 472 670 400 356 395 195 147 902 553 772 572 391 477 496 384 22 3976 162 61 639 97 255 834 564 156 30 856 1308 36 464 106 602 119 251 807 605 74 485 596 628 50 76 541 374 539 shikimic acid 168 471 278 489 702 180 476 335 283 206 310 313 264 254 552 222 224 218 178 218 316 250 121 264 371 395 183 409 248 330 194 319 246 263 204 230 171 374 274 225 335 216 897 296 429 1020 288 289 184 143 512 211 600 639 156 167 708 448 118 234 213 137 126 375 231 164 234 336 208 348 168 555 204 213 235 477 144 243 252 213 206 217 287 283 252 277 189 serine 60383 65749 31864 43579 61818 48034 38859 88278 29185 27875 31627 31369 31424 53692 66140 25835 31578 52393 59908 47782 27448 78673 80065 85375 69289 45744 56706 41717 68822 21901 33552 42453 36083 65675 57775 43859 51091 40379 34966 50221 43213 49706 63024 46136 64403 67767 51093 44252 32330 33883 50180 43673 44102 36124 28670 54419 36776 47678 32547 24117 46639 57866 76700 44510 29004 39085 30736 69188 50088 48206 54311 65848 45295 41647 57491 49071 26288 27614 52859 50823 50740 57463 49509 50703 50454 51283 49246 salicylaldehyde 487 809 1260 2001 472 678 1612 542 766 460 424 1835 524 534 1050 940 613 1157 310 414 926 649 443 814 788 722 1067 1489 403 940 297 584 599 451 1041 1143 577 693 523 1988 1195 397 446 910 595 650 620 795 598 534 1611 967 973 1573 1059 302 814 336 440 818 549 532 257 881 437 434 395 251 617 402 342 376 392 546 1283 558 1099 1356 1521 723 367 313 628 424 301 473 493 ribose 1216 766 198 3304 882 427 921 1972 728 685 311 1023 769 1091 840 786 461 1166 394 456 1262 689 278 214 293 758 483 360 634 98 576 642 588 422 331 324 400 452 1080 1764 330 303 1234 1591 1067 1077 1243 387 625 497 885 227 1056 1570 818 653 931 214 433 482 1326 190 194 357 316 733 245 669 193 886 453 1001 579 1131 206 677 203 211 485 623 718 711 702 689 685 596 599 ribonic acid 187 184 318 264 146 174 297 289 252 251 419 212 435 263 188 210 964 1056 126 961 454 782 381 222 434 217 200 181 654 399 514 326 276 303 357 148 277 229 414 251 339 144 121 235 258 287 273 384 446 281 365 163 363 231 338 186 2139 155 212 994 1450 157 137 123 327 125 93 109 209 482 232 389 292 402 137 129 602 441 200 198 202 280 305 180 219 170 232 ribitol 180 208 215 343 265 257 317 302 633 338 266 698 290 217 249 311 376 315 290 346 420 328 284 271 205 506 219 505 369 448 311 652 343 183 763 229 209 331 771 570 316 601 420 970 455 579 457 849 888 752 612 733 304 363 971 438 350 683 370 324 565 1249 686 698 689 614 931 1748 563 730 488 365 708 1173 878 441 657 204 436 525 542 565 481 457 106 490 442 quinic acid 410 65 113 108 135 73 192 176 135 81 172 128 106 78 124 94 113 670 56 114 135 111 55 121 141 99 88 104 159 806 92 116 432 85 46 89 111 111 2162 83 197 39 65 128 104 154 94 113 55 98 310 82 93 132 82 56 480 58 43 130 321 68 53 48 55 71 65 82 73 111 82 115 95 77 77 69 53 2234 88 73 48 51 101 178 153 90 56 pyrophosphate 417 273 749 248 235 317 1042 430 381 791 732 952 172 609 496 331 203 473 544 180 443 829 264 509 222 296 349 187 360 506 267 839 859 219 339 362 481 465 343 311 669 462 83 561 519 262 195 618 867 582 557 509 161 1375 513 272 435 551 171 464 397 302 116 292 672 309 578 396 312 405 518 490 293 467 284 70 477 498 317 265 781 353 411 225 327 557 140 putrescine 1121 199 234 337 362 170 903 366 408 249 213 230 455 267 476 302 244 490 216 669 269 604 191 327 422 218 233 193 309 440 321 1609 461 361 212 512 226 330 377 233 372 528 831 394 356 1660 495 951 771 1018 966 206 270 246 243 933 441 299 239 315 302 190 194 163 381 153 150 502 1189 270 353 182 459 417 115 245 170 530 431 382 386 464 325 324 504 233 337 pseudo uridine 1100 440 379 347 1107 563 463 743 1019 1547 915 606 1003 1155 728 556 1243 777 919 1197 967 845 653 668 1053 1573 658 1061 694 1191 1133 1120 952 594 704 1375 820 1054 1494 1345 729 680 499 670 598 630 401 1051 1377 1120 877 955 840 500 794 828 581 826 1077 1104 814 949 565 1406 1070 1074 926 941 1475 1250 470 942 644 566 971 943 797 1542 788 791 883 985 970 925 926 864 863 proline 67700 68023 19287 32214 86129 41694 33844 106585 38958 37589 39721 81200 40150 75581 80529 20462 51481 57582 75073 61987 36357 91505 215365 97624 76494 127305 57220 80192 78433 17551 57150 40986 59620 88412 117856 41680 61694 53108 73119 75848 43461 106042 163263 74068 62936 93255 96082 63686 137220 86607 43851 71745 121832 32540 36152 89851 38912 271765 132834 33363 64108 145342 166635 106789 111827 149827 88986 76773 141667 80464 88399 88627 95727 99602 60553 80182 73135 66513 112736 90444 86251 98141 81051 88872 95169 104904 93440 pipecolic acid 172 164 149 198 256 149 249 278 278 168 272 258 262 211 179 256 215 112 158 240 177 279 196 158 197 259 131 155 202 156 259 302 276 196 174 234 217 300 205 188 295 178 194 396 138 406 350 197 225 348 394 232 288 172 285 195 275 166 236 280 164 280 139 181 127 284 128 157 354 264 228 236 291 215 203 203 309 226 405 202 191 236 240 214 319 286 309 phosphoric acid 23474 18975 46514 57497 19156 35479 35399 23704 44924 26513 27492 31097 36361 17052 38979 34269 28583 30443 19039 23754 4001 59546 8742 50742 39979 17175 27892 14476 30653 40059 24937 36017 34341 20640 17291 22256 16758 29633 33583 15809 29327 24277 23030 68062 47024 35246 32594 47771 32591 36167 43136 47360 34999 53080 30805 19608 66675 40151 15301 39531 21263 27366 21952 32632 35627 26106 32319 44198 40517 24239 35117 16510 12007 26780 45964 13003 45321 41126 36244 22939 22437 21841 33054 25150 21707 27849 24755 phosphoethanolamine 11374 13776 28523 6066 8076 20224 13715 19127 3158 25827 32892 10296 15204 9983 15633 21243 9199 16968 22396 6980 7671 12047 4388 25290 3954 4269 12482 2132 17437 12159 20399 7332 18787 1727 6599 9309 15871 19052 18755 1122 4310 28752 5519 43160 36769 10016 15815 59211 32850 42489 11866 27202 703 22046 20676 4519 17280 9595 9251 8796 17769 8214 9605 10022 34723 22803 40722 24537 18697 15677 8722 18177 31277 21101 16730 4516 20606 18536 5518 19279 22434 28329 27636 25188 22301 11021 7693 phenylpyruvic acid 344 264 327 332 522 236 603 820 514 397 339 547 378 290 465 263 321 420 432 289 374 486 281 348 548 1233 325 308 369 530 333 409 379 403 308 285 325 417 393 421 472 586 381 440 396 433 577 520 476 531 623 378 524 404 357 352 575 402 297 392 470 521 241 701 338 455 355 343 567 355 449 451 460 377 335 423 365 310 503 316 433 445 415 421 456 396 465 phenylethylamine 905 2375 1895 2768 1403 1348 852 436 621 6681 927 1792 661 452 471 2078 1705 3038 2030 273 4671 1095 1954 332 351 2746 1509 6772 2101 221 2380 477 3635 497 610 531 2386 1997 1663 1057 798 1812 444 876 1750 478 539 3735 3297 1856 1087 444 632 493 2584 355 1356 499 566 1787 2358 1129 2671 839 2068 746 2196 872 836 3253 340 458 1386 485 2113 1958 1248 1113 1668 1261 1233 1314 2127 1853 1142 1003 1403 phenylalanine 29630 28907 10228 15571 44082 17255 18006 35618 20679 14789 11553 17781 15620 23921 36398 9421 16503 25309 32285 21006 24769 24567 45571 22625 37069 47129 23030 32902 27906 14449 14883 15944 17803 48525 43725 20481 32048 22699 20023 42350 12415 30437 78423 24970 23732 27935 23945 20839 22822 19450 32848 25057 20572 15029 13014 36104 14965 43910 23213 11711 26793 48111 33406 27619 23106 26239 20070 37311 49664 28000 26206 34919 25771 38277 34490 33686 16706 12991 28460 26713 30010 33897 30226 27360 29504 27879 29647 pentadecanoic acid 2978 2714 3579 3449 3057 3052 5506 3460 4190 3482 3953 3550 4726 4223 4877 3056 4096 2887 2676 4959 4543 3856 2636 3727 5032 7067 2887 3568 3043 2030 4039 4954 4326 3168 2602 3813 3512 3553 3442 3860 4260 1991 4780 4771 4520 3203 2242 2205 2845 3287 4313 1778 2955 4412 2665 2482 6960 916 3785 4662 3538 4564 2391 1685 1665 1451 6789 1270 3559 2928 1379 2843 2456 3324 2192 2847 1845 3132 2554 3878 3070 3274 7274 3380 2886 2603 3022 pelargonic acid 14019 12421 22633 28035 10327 12182 26961 31261 13125 17586 27464 15784 31435 15202 23135 18011 15709 25275 11035 19988 18855 36609 9193 12840 15344 18702 15505 10821 30552 12364 23109 26103 10207 15010 6759 25817 9692 14311 21938 17759 26355 11021 9360 13938 14168 19574 18310 17136 7989 12435 38992 18735 21225 20416 23837 7892 19252 11225 5538 34425 13276 9093 14588 11202 8620 8731 8838 14083 9146 17343 17961 15408 12949 12856 13862 6354 9210 14957 22601 8366 6484 8550 22859 23084 22051 22008 7290 pantothenic acid 1120 1346 561 1085 518 670 1167 1492 870 652 885 1065 938 1584 860 591 977 696 1054 1345 954 845 978 972 1664 768 785 5288 1333 245 653 754 1211 615 586 1840 1530 862 1809 1106 1147 815 466 761 1134 1142 1006 1012 698 1002 1460 802 1109 911 658 819 809 752 613 1349 715 982 901 754 410 943 1592 1230 953 994 680 1053 983 922 1832 1802 815 914 867 816 1165 1026 1124 1246 955 994 1025 palmitic acid 34564 34424 59470 65599 30415 38189 83170 50641 29147 39744 28905 60629 29396 44169 68226 51890 29541 39294 37184 34613 47313 44435 20288 35022 30784 33909 40638 48841 33413 43888 32564 43271 28276 24402 40912 60680 25978 43433 25658 32227 37633 40275 19643 32429 81078 42199 21953 46626 24327 33435 61898 34566 30687 104592 51425 23850 48609 16869 30058 39041 41190 28881 20571 30806 26220 24364 40240 19315 25900 25582 25540 29621 22633 21965 30004 34059 34493 36804 25537 37737 38126 44116 31180 27437 28484 27888 38296 oxoproline 83186 108055 115072 105704 103445 112762 52859 61980 89028 89030 102344 97907 86531 66248 60336 98260 85165 122820 107258 106175 88089 74961 137031 117465 111697 73231 101298 83397 87584 122845 91216 71779 131464 62477 89757 92723 118259 86832 105446 56696 87497 128882 71763 63156 72307 82162 147308 92226 123185 153963 55824 139892 107624 108045 135311 82190 85678 89363 93322 111631 99969 83811 135620 200167 111105 94370 79509 123240 97441 133336 119892 161793 138125 109486 128178 105187 134953 112409 99408 101906 100718 112105 113652 124093 116022 105700 91256 oxalic acid 33625 28835 40806 35743 15288 34608 18997 21317 39063 33245 25619 28980 37028 22045 20272 46123 26860 35881 17387 18823 16891 44033 7928 14533 62231 6789 25747 10627 24468 16337 28403 39993 35375 11155 16614 26459 25693 30062 38164 17436 31071 19203 5100 14427 21537 19385 29936 21121 20939 36213 33585 28600 43872 37319 65666 13058 48563 9544 8523 62391 28442 7873 13640 17342 24408 24048 24924 11654 7128 20886 18867 37375 23320 19211 33298 13343 34605 60899 27499 34601 24722 26906 33635 82410 27516 28449 23683 orotic acid 164 130 160 164 230 117 198 161 159 123 122 147 131 158 121 113 177 118 97 187 149 178 106 341 258 230 108 143 163 157 161 217 142 214 243 188 168 227 828 153 258 92 125 137 173 185 188 109 146 97 247 104 242 140 164 98 238 140 122 160 108 238 706 248 255 342 212 115 121 156 148 258 284 238 124 105 338 1227 175 220 156 177 111 205 239 219 204 ornithine 10549 6483 4025 3216 7167 5253 9303 9928 5861 6496 6823 2982 7004 16747 10068 4205 5777 7981 8338 8869 3944 11128 7702 18860 8250 3124 5931 2834 10292 2876 10568 12544 5358 8164 3723 13989 6828 10485 6054 3898 5775 3874 2696 3260 5998 4618 4090 7694 2337 8738 7807 2543 4448 3639 2762 2579 7567 2378 3307 5984 5879 2996 4335 2745 2537 3834 1669 4118 3825 4859 2020 7144 4139 2204 2587 3068 1156 6456 4831 4561 5666 6103 4698 4914 6118 5368 5871 oleic acid 3977 3218 2976 3338 3077 2606 5172 3495 1811 3137 2688 3463 3343 4842 6124 2652 4431 2538 4083 4993 5713 3740 3539 3254 3704 11408 2849 7471 4291 1573 2942 5078 2940 2704 5457 3693 4788 3592 1636 5700 2951 2967 4741 2399 7706 4110 1926 2277 3228 2834 3808 3213 5108 4484 3066 4377 2325 1904 4462 4094 4488 8096 6608 4258 3035 2708 2871 2611 6474 2913 1772 3461 2555 2677 3364 5660 2263 1380 3169 3620 3649 4195 3666 3680 3530 3516 3358 octadecanol 235 417 482 600 317 342 780 1089 862 218 27014 950 908 277 546 413 713 425 328 900 444 811 342 654 1020 606 522 801 790 361 622 657 576 631 550 672 518 342 836 625 1268 164 328 872 547 1301 892 376 460 380 2105 345 800 856 410 331 2001 311 294 795 295 412 428 343 360 207 251 528 654 777 375 690 722 414 288 250 509 811 579 506 385 506 599 840 619 678 383 octadecane-1,12-diol NIST 247 126 220 420 211 91 535 445 328 213 386 225 284 270 454 265 207 274 216 254 354 294 162 304 257 290 216 282 249 227 343 303 249 204 196 312 217 253 289 283 382 209 174 238 413 303 245 321 265 205 748 264 193 424 115 146 366 138 166 295 231 186 162 120 201 179 200 211 240 270 162 231 240 167 140 190 143 251 206 158 215 224 226 188 228 185 130 N-methylalanine 9200 10534 9353 2448 6193 10085 5392 5483 9244 7369 10896 10511 12580 3501 5570 11504 7295 6427 8086 5028 6420 824 4788 5064 7523 7361 9345 3579 10275 13516 8237 9796 9303 8860 5107 8094 5126 9310 6525 9707 11704 10356 60 6781 5482 7329 13808 5445 6995 12416 5898 12205 5639 5282 13162 7317 5314 7527 4265 7878 16008 3942 7105 7905 8108 16084 3796 11019 12449 7693 12807 7733 12197 5518 7400 6085 11497 6284 8848 8237 7567 8579 8083 8871 9338 9839 7629 nicotinamide 4395 5181 3107 2781 5279 4587 681 3839 5340 5236 4081 6992 3756 3146 2432 2210 5290 3146 4360 4359 5584 4345 4641 1385 3183 14745 3980 7920 4622 1147 4132 4205 6112 4960 10667 2048 6966 3735 4200 5086 2542 6470 11736 5491 1994 6055 11047 3388 7580 3644 2448 7818 5808 2244 3233 7748 4373 5214 7687 5077 5296 13394 5688 6454 8791 6844 10556 9319 4311 6992 10268 5932 6741 10453 7691 9014 7866 2678 6455 6387 6885 7726 6825 6361 6706 6747 6364 N-acetyl-D-mannosamine 304 455 404 668 316 345 390 494 510 252 402 578 391 157 305 219 517 362 294 425 486 568 311 274 310 391 299 388 417 302 384 617 551 423 368 484 394 412 371 738 526 504 493 666 647 608 550 781 490 257 756 1394 411 446 424 604 601 400 962 519 308 331 393 1248 456 451 449 353 1325 542 556 539 581 396 399 352 855 399 495 431 390 446 525 383 514 398 350 myristic acid 1971 1729 2829 3211 1858 2092 4555 2656 2043 2180 2300 3152 1929 2376 3754 2318 1922 2094 1933 2331 3221 2268 1425 1864 2193 2700 2060 2729 1858 1967 1815 2339 2170 1552 2262 2870 1847 2917 1704 2636 2724 2553 1490 2609 4404 3036 1478 2670 1918 1888 3745 1709 2418 4460 2263 1652 3170 1204 1664 2689 2560 2561 1196 1512 1515 1337 2074 1137 1925 1840 1240 1773 1292 1763 1899 1806 1692 1737 1615 1897 1908 2222 2214 1736 1703 1720 1930 methionine sulfoxide 732 420 482 589 482 323 958 1256 1152 513 511 448 976 2063 1045 380 693 541 411 662 770 7875 745 5340 5606 642 558 478 820 295 881 1612 615 3280 450 504 633 1396 609 530 619 484 731 903 806 833 661 599 552 407 1268 491 641 679 282 475 4853 383 346 614 506 742 556 316 339 493 415 514 720 568 456 705 866 726 387 374 274 411 796 570 725 637 917 992 863 614 509 methionine 9693 14375 5049 7550 16097 8316 7387 15171 5869 5020 5214 7665 4857 8961 15600 3378 7640 11668 13095 8759 9482 3115 22060 10198 12848 17858 11468 15896 13294 3108 4700 4647 7237 23585 16699 6327 13600 7616 7634 11347 5742 14740 34692 10359 12318 12085 11812 6370 6188 6897 11309 9804 9489 5821 4609 16299 2455 14531 9764 4085 12827 21546 16147 11504 7320 11301 9320 18062 15545 10905 14149 9216 10850 12318 12715 13807 5645 4666 12656 10794 12412 13036 11314 11744 12163 11595 11893 methanolphosphate 6848 2677 4120 18543 2887 3751 3707 5714 5755 4172 4335 5067 4516 2562 6670 3659 2975 4274 2734 3189 2696 8842 982 2677 3355 2192 2447 1756 4954 1747 5407 4815 8841 2116 2926 2672 2585 4677 6279 2810 4059 3991 4209 7074 16398 7540 6085 4551 5570 2527 5647 3393 2677 10452 3924 2214 7854 2138 1677 5354 4983 2471 3460 2831 8852 3403 4341 5054 5058 5935 4908 6575 4530 3961 4980 1382 4302 4756 4459 3785 4100 4093 4157 3936 3993 4172 3290 mannose 10534 4894 3074 3075 732 641 2262 3921 5097 5439 274 2254 7907 5187 4649 4464 5089 3662 109 5730 5388 5365 2620 3033 1235 1466 3368 2061 3206 2675 6714 5065 4837 1710 2126 4915 1258 2482 4519 13609 23 1461 2705 4555 3672 3510 3070 1699 2316 6676 2842 977 505 3165 5084 915 2924 272 12247 5634 4700 2185 1921 1948 4763 1880 8122 1368 1719 3890 3392 3234 3529 3237 2418 2075 883 3240 3790 3772 4221 4540 4347 4077 3974 4116 4089 mannitol 7482 3209 3408 2336 5643 7707 1586 1459 7107 14152 8466 1372 1345 12942 2340 5861 4612 3799 3960 4781 6663 2852 1712 1653 14123 2934 6213 5916 4220 3083 1580 9106 3507 1484 3762 21990 5109 7757 7052 7707 3751 2404 1405 1540 4992 1445 1431 8020 8847 8566 2352 1276 5975 2224 6392 2685 2403 1177 4283 6642 3696 1571 2259 4957 2171 6464 4349 3189 1260 1694 1802 2417 2799 3944 9173 6828 6370 7896 4338 4867 5206 5659 7369 8006 5811 4533 5643 maltotriose 8565 485 3668 4264 4083 287 8478 2120 1047 3450 1731 2781 1795 3817 7795 364 3740 10016 5996 5597 1841 3697 3881 10750 2872 3797 508 195 7514 2505 954 1786 5047 677 5619 470 6286 1924 3918 715 738 4887 4923 14089 3714 5845 14262 6325 1371 3852 13432 688 4343 497 1816 3072 6530 141 47219 932 5227 3267 1772 232 5182 5948 21848 11235 376 5877 492 5914 2511 12844 7910 7071 795 852 1446 1903 5725 7374 6916 6624 5822 4205 4269 maltose 3379 958 1076 2001 3668 751 2297 1928 1342 1548 579 11847 1071 2675 1870 933 1548 3753 2558 3041 1370 2136 3912 4329 3216 2999 1572 918 2381 1479 1149 1560 1380 2657 5059 1659 3056 1243 1725 1984 837 2445 7418 11047 1906 2878 10324 2578 589 989 4917 655 4885 1155 1314 1811 2400 208 23273 689 1489 5218 2348 545 1875 2171 16750 7149 510 2375 471 2801 1855 5463 3732 4430 3358 2065 2427 3092 3082 3825 3969 3433 3561 3456 3082 malic acid 3224 1953 3143 2728 1988 2430 2416 1972 2442 3254 2124 2018 2764 2883 2840 3140 3548 2575 3391 1973 799 6971 1241 3189 1765 1332 2938 853 4762 6091 2597 3409 2692 1659 2969 3070 1206 4002 2613 885 2806 3014 1328 3143 4260 3981 2979 6973 5577 3652 1578 5169 3370 3807 2430 1745 4021 1700 2469 3185 3958 1032 2345 3126 9678 4902 4303 3165 4805 2589 3362 3506 4221 4868 6851 1563 5753 3294 3240 2991 3039 3371 3207 3018 3304 2959 3056 maleimide 553 460 742 895 475 746 733 736 1125 344 524 889 575 274 1813 388 357 522 490 426 342 718 343 1109 1134 598 516 303 626 188 356 553 668 751 380 376 483 416 614 320 534 455 1056 1319 769 1091 1785 666 474 485 1239 506 515 1120 397 480 931 463 208 382 410 341 389 310 504 403 515 568 349 476 602 800 784 703 758 315 334 353 552 437 411 457 585 521 494 584 484 lysine 69088 18071 11175 10456 8856 14791 58211 109183 11406 17121 16082 5712 22669 64150 91460 8653 14218 31672 22440 19525 7563 19543 24872 151565 46637 7355 18058 4099 41871 3453 21971 30645 14239 22620 3504 20355 12588 45593 17691 17512 15470 8448 4429 7383 37688 24052 20290 25975 4487 14595 54651 3480 8724 26250 3691 3503 20339 2674 4987 5370 14014 3233 7642 1557 2964 10924 3552 7902 3501 9876 4027 7111 8464 4208 4221 3521 2451 7918 11314 9675 19358 17661 8810 16100 15892 10430 22694 linoleic acid 1157 1161 1036 765 972 665 1275 833 398 757 644 1465 396 918 2308 916 1731 1170 1139 1309 2107 594 1593 910 770 3122 846 3587 951 429 674 1127 929 464 3070 1285 1715 1207 804 2576 775 755 1382 419 2193 1341 1346 711 954 976 1688 766 1449 1550 867 2220 430 859 1498 1553 1371 2655 3192 1859 536 1127 1175 679 2069 912 646 1044 1130 1630 1665 2476 1034 510 1197 1164 1247 1514 1336 1295 1319 1265 1218 levoglucosan 205 172 348 439 207 206 432 434 346 182 380 536 258 208 410 531 266 257 260 1421 492 344 386 208 586 151 240 384 263 280 201 283 354 161 307 395 179 280 1432 393 318 185 159 240 295 421 390 326 271 152 649 208 459 354 561 197 653 281 1146 475 295 319 129 521 191 326 201 188 223 257 285 457 284 388 234 153 297 1791 336 363 317 295 429 306 366 313 338 leucine 114070 141766 51460 81568 152244 80359 72527 160038 73266 57351 56128 89275 70686 81330 132179 41669 95947 108728 113812 93470 95504 123408 235382 112840 149099 228279 97820 155764 120733 61793 62170 70820 76328 212697 218377 70662 115754 83763 79679 148828 67274 124932 385790 95144 114106 136234 108966 82229 84462 74869 121379 126737 95955 55100 59313 164217 56194 231936 99005 55716 112395 196026 158539 133294 84538 122158 83370 144004 201697 109183 139858 122965 118248 139257 101023 129757 84424 57249 136616 126347 125831 138435 115361 130623 123928 127741 124964 lauric acid 8191 5837 9068 11434 6819 10381 15264 9860 7228 11738 11320 13622 5135 6944 14339 17250 4559 8378 8181 5945 13997 7246 3063 6484 4807 18445 10511 7983 11861 10042 7126 7239 5781 7344 3472 8886 5324 9247 6109 7422 10615 10423 4945 7686 8827 18954 6312 11957 6178 6362 10653 5943 8868 11439 13564 4025 7626 7955 3374 13480 9599 4091 3288 3207 7444 7028 9879 4617 4682 9445 5026 4965 4115 5278 7073 4751 6109 8106 5606 5419 4955 6016 6476 5289 5226 6064 5237 kynurenine 1900 743 300 918 1597 476 1954 1582 244 1076 513 246 501 454 444 173 739 2522 581 340 450 1012 1704 1152 1510 1544 748 297 925 101 1873 385 352 414 1471 309 939 2846 378 896 256 562 3018 947 2349 2095 378 698 164 515 1567 591 588 273 217 166 728 894 334 200 2154 857 166 428 609 862 460 1491 257 228 228 242 238 446 162 584 220 240 876 688 1086 956 594 1135 974 615 1218 isothreonic acid 478 371 419 493 447 574 432 372 495 707 738 726 953 474 306 1239 1167 1055 1143 1164 697 778 524 252 559 591 503 383 734 892 874 373 1341 426 819 613 445 730 876 418 449 400 830 769 454 532 640 1006 1336 821 678 584 642 490 921 587 1848 840 779 1025 1632 524 433 994 1267 1141 705 1713 1011 823 612 692 676 1673 462 425 1483 932 775 870 784 907 800 913 877 806 834 isoleucine 43865 54833 21138 25625 58600 29871 29981 53667 28749 25831 27030 38792 31085 35333 42283 21185 40160 42701 50477 40839 40386 54847 91112 53907 44586 74406 44997 56641 45996 29508 25307 38125 34863 49511 60431 34191 41981 39349 33918 60037 26513 49907 108894 38587 44322 53971 43665 41865 44137 35599 41591 58153 40562 24076 27577 62435 31788 84945 42009 27465 52753 76655 73702 57635 42662 51547 36284 58616 83390 38363 50867 39573 51926 43151 44105 51546 40038 28500 50649 49054 48806 53616 48355 50591 48908 50114 48874 isoheptadecanoic acid 2631 2474 4389 4657 2208 3012 6365 4472 2477 3222 2697 4718 2713 3411 5397 3458 2620 2454 2751 2868 3434 4293 2207 2689 2915 3135 3029 3797 2987 3040 2789 3553 2625 2471 3034 4112 2453 3464 2488 3064 3300 2697 1894 3625 5893 3471 2021 3894 2478 2716 6878 2409 2112 7520 3521 1814 4508 1368 2355 3234 3617 3922 1884 3027 2063 2271 3556 2095 3738 2533 2070 2688 2147 2233 2207 2500 2614 2750 2006 2955 3248 3519 3199 2614 2649 2596 3012 inositol-4-monophosphate 235 273 212 322 223 234 412 344 567 292 160 264 217 239 376 274 340 228 211 313 247 645 130 1821 508 218 252 197 409 155 209 394 414 295 135 219 237 164 319 223 289 98 119 328 363 443 219 192 240 249 634 228 337 493 218 168 645 116 118 331 129 132 244 101 139 113 169 168 183 223 171 295 190 213 269 141 160 139 252 212 113 196 218 232 275 230 218 inositol myo- 86940 219370 409599 323196 127548 255754 354940 139699 325607 235772 365374 261632 261084 148013 179618 435309 426472 293144 274192 182348 386589 162923 144151 193969 180328 122131 261781 265766 331317 215322 176729 301345 389744 166146 164046 274978 255916 249203 245653 133107 302967 252872 48059 661221 152570 278314 203065 275774 184366 223448 258180 265922 236014 242700 242026 308281 285432 109481 189635 339370 212203 190109 173115 156751 228897 203733 433318 343748 53353 346887 399553 171522 232053 301142 251599 209371 417530 373601 275600 275674 247308 289609 292590 264668 244090 282207 223619 inositol allo- 275 98 151 959 93 232 216 372 224 239 158 242 237 245 233 600 373 277 217 395 349 153 457 241 258 86 102 214 316 199 767 134 165 159 159 160 427 185 142 381 229 141 385 276 199 260 246 130 125 126 505 385 189 165 148 98 472 108 563 883 290 510 185 80 87 61 111 240 95 322 106 130 152 224 96 463 144 140 233 221 223 288 305 263 235 166 210 inosine 5'-monophosphate 56 77 85 146 89 96 211 192 112 272 1884 146 200 107 129 77 103 99 64 117 187 163 65 121 184 207 65 98 131 110 162 163 98 122 216 211 72 173 100 118 848 369 80 952 253 250 89 1395 1864 553 350 74 133 120 541 85 262 105 137 325 88 119 92 72 349 695 2002 54 2205 214 1051 628 2047 136 815 67 3409 1136 211 249 276 358 333 315 469 260 219 inosine 24250 28296 49331 58750 35055 58417 52579 36252 43561 40567 23205 109493 33993 14933 42966 46779 32240 35009 35402 24856 65033 11864 4992 4485 7809 35078 33576 58916 13984 14366 23025 20723 55502 6638 30704 16415 21193 34634 39440 26328 20266 54127 40750 63930 52521 40961 78297 19635 16730 28515 43906 42205 25670 70314 44652 34767 31698 22416 51501 37029 50729 18917 10563 26139 19691 40544 40767 39772 6666 23785 23061 13933 29282 54233 63683 48726 17990 18832 31224 34111 33373 38719 36639 33081 33030 32820 32048 indole-3-lactate 263 161 219 164 610 200 273 236 230 260 253 163 218 241 289 317 401 267 201 255 305 197 151 146 166 504 144 254 240 229 216 203 217 154 123 291 168 249 353 414 243 183 242 318 160 177 112 286 345 352 428 188 445 228 449 252 153 253 184 345 223 322 146 346 128 175 211 214 264 249 264 313 280 161 140 391 1072 285 228 152 190 309 241 252 250 214 270 icosenoic acid 384 264 583 632 458 347 1070 1073 608 470 707 269 695 635 641 530 691 527 743 596 634 959 576 1593 1549 2943 453 344 927 583 663 777 772 560 699 666 702 610 408 458 648 345 1119 965 1217 996 277 757 180 462 1592 591 967 887 683 544 972 230 522 556 493 1149 3086 798 1396 572 349 600 320 850 487 769 360 457 232 495 262 383 639 372 391 401 666 696 681 631 381 hypoxanthine 49151 62711 22521 40889 76391 23237 32915 41167 32028 35963 23854 49560 19640 63989 43671 22134 38548 56682 45532 35107 73201 57134 59932 28657 47936 89091 47408 91181 49442 13953 27319 50533 26491 76832 70493 25287 72702 57333 30771 65866 12305 68438 59644 51216 36258 37352 63125 43183 44384 46126 30326 66090 57764 24899 25314 58173 28450 49200 65746 35121 65913 121924 80675 75809 39188 70709 60578 61220 60114 40312 42291 51936 58146 57583 49939 103280 19089 17027 48262 46950 55326 62804 55917 49753 50129 51581 50933 hydroxylamine 4658 6566 9313 11435 5555 5177 18336 13062 3461 5582 7914 10963 7646 6288 14594 8462 8090 8406 5290 7222 7971 5574 2396 15839 11411 3993 7656 8691 6141 8632 4997 6030 5514 2971 5650 11864 6688 7291 7022 10794 6843 4237 2647 4631 12016 10158 5128 6712 4425 7439 21778 8096 2936 11257 8040 3217 17256 2231 4471 4403 5473 3645 3222 5139 4294 4251 4514 3804 4401 3959 1950 4037 4927 3478 7117 4530 5482 7876 1826 4905 3529 4671 5348 5477 4484 3726 2383 hydroxycarbamate NIST 212 515 581 815 353 397 570 668 339 436 458 742 560 473 588 625 651 749 323 511 530 542 244 493 768 467 377 691 428 319 382 544 457 355 477 591 335 381 693 526 505 229 244 467 730 626 571 365 368 490 1294 601 343 763 649 289 892 210 321 385 293 419 397 407 390 342 418 298 319 630 189 423 352 360 591 297 586 489 262 479 379 363 479 450 420 318 178 homoserine 112 82 124 112 92 135 183 183 150 137 172 204 172 104 130 118 100 92 99 141 154 196 72 115 192 149 70 112 171 156 184 125 131 100 76 140 164 139 170 117 168 120 84 166 110 181 135 106 148 191 369 143 198 151 86 105 244 144 78 204 100 135 83 124 127 145 89 106 366 194 100 214 188 125 111 93 123 193 207 147 158 146 153 189 179 160 149 histidine 15275 6905 3056 2823 7405 4268 8134 13668 3134 5574 3908 1803 5135 19073 14991 3060 5463 6662 7165 6616 4323 6184 10406 19969 11098 5465 5254 2810 8920 2319 5934 7866 4454 8719 4453 7158 5896 12508 4950 5401 4005 5793 6005 4957 7387 5910 5940 6944 1608 6716 6495 4119 3840 3768 2951 4143 3979 5903 5480 2852 6882 3000 2894 2966 4735 6257 3210 5801 4022 3892 3445 6758 5651 3263 3693 4527 1709 3406 5554 4823 7160 7579 4581 6258 6461 5260 7680 guanosine 4512 3819 5899 7374 6985 6871 6522 6920 6315 4964 2289 7646 4367 2121 4712 4917 4546 4671 4882 4295 8648 2366 903 1063 1700 4536 4042 7466 1715 1366 3442 2308 7253 1304 3666 1495 3630 4578 4808 5245 2463 4450 3174 3887 6303 5256 10592 1195 1543 3493 6576 6417 4555 9420 4376 5590 5151 3699 6470 4025 6745 3066 2186 5337 4277 4955 3838 4333 299 2902 2028 1252 3648 7326 4965 6662 1339 1488 4248 3969 4303 5035 4526 4363 4492 4464 4187 guanine 5559 4491 2296 3729 6249 1724 3487 4776 2885 3145 1439 2279 1597 3695 4970 1722 3305 4873 3872 3318 4444 5811 3364 1471 4363 5349 4635 6745 4891 1104 2005 3483 4321 5639 5001 1320 5899 4735 2999 7981 1000 3879 812 2036 2168 2717 5436 152 2249 3903 3048 6658 5320 2733 1455 4814 2302 4363 5208 2124 5897 6083 4309 7486 3591 5696 4114 2644 180 2172 2003 3326 2794 4371 2560 9037 1609 839 3453 3376 3601 4202 4142 3798 3788 3799 3264 glycolic acid 1117 874 1502 2349 1002 993 1610 1858 1548 1260 1644 1327 1519 1128 1780 983 1157 1180 769 1589 1427 1992 824 1649 1594 1005 1327 1040 1233 937 1331 1623 1642 966 935 1192 741 1398 1469 1110 1357 1134 701 1562 1709 1608 1479 1534 1513 981 3513 1164 1830 1029 1488 1059 2369 544 262 1725 1253 1185 1581 1200 641 1464 748 1231 895 1226 1384 797 1065 1792 838 856 1415 977 1334 1132 1060 1152 1414 1327 1075 1227 1036 glycocyamine 189 173 198 181 147 162 225 209 277 176 213 243 177 267 246 144 190 154 179 137 244 292 96 255 152 201 159 168 237 189 155 265 268 170 117 235 178 276 198 151 270 221 212 423 203 287 163 312 330 299 354 321 329 155 232 226 270 54 190 227 228 184 87 99 270 78 207 192 718 173 229 149 326 189 171 257 134 181 312 195 209 300 177 243 284 287 244 glycine 334983 397459 359453 343844 366643 451864 302467 283014 341913 409330 333619 252623 214010 285281 230100 375371 281158 407206 406742 328256 330057 312341 407954 315177 309347 337636 398007 370195 278470 199810 303435 263643 363738 307366 440113 261592 404506 335552 350159 236692 348408 363569 258549 283873 323169 416843 388012 361448 591048 347964 249864 412442 458297 211514 383324 389666 282010 492433 333181 277377 387897 305276 402366 620434 393782 352185 232527 437736 422694 325012 428153 558356 299000 401354 304729 371009 286969 368590 344654 371313 349827 11195 382131 398252 375159 392155 353674 glycerol-beta-phosphate 169 211 352 428 149 195 251 247 317 220 253 346 299 184 245 253 234 228 187 225 213 240 104 244 242 171 213 151 229 174 218 352 298 148 163 188 217 192 225 146 384 223 119 358 373 309 240 287 526 367 619 320 230 335 224 622 355 135 170 353 253 177 148 133 276 207 233 148 191 297 189 183 270 297 205 158 222 251 246 118 187 177 168 148 144 289 183 glycerol-alpha-phosphate 3776 2974 13731 12968 2451 7762 7348 4769 7221 5284 10208 57518 6538 3169 11622 6728 7816 2118 5754 4117 4053 6932 1070 2828 5214 2938 2597 3459 3603 6347 3577 4383 8816 3303 4288 3168 6264 6045 5118 3321 8722 4511 16199 1958 10072 6796 14420 24234 16963 21441 8935 7756 3462 11786 8749 7236 8238 16164 9074 11658 4504 1221 986 1289 21887 6237 7161 2197 2427 4290 4622 3415 4488 12965 9721 2658 5756 9561 6491 6232 5949 7068 7184 6603 6267 7475 6493 glycerol-3-galactoside 220 177 149 322 267 156 333 392 155 187 177 508 222 171 367 151 230 234 210 235 424 238 2012 1534 367 1390 130 292 254 141 180 479 220 293 919 458 430 180 187 250 195 218 1164 1141 606 494 515 307 397 204 291 261 408 225 141 447 327 197 540 345 203 6314 9581 265 281 574 1269 499 1381 382 269 392 402 905 321 551 381 383 733 778 835 1010 850 829 830 747 836 glycerol 18231 26547 19126 26722 17629 19571 17768 20513 17302 10999 16914 19092 19244 15190 29109 18170 28381 14676 21655 21208 23756 39014 31627 26173 21813 50130 18169 35885 19688 22645 15080 23032 28546 18169 37857 10399 30588 14565 19409 30036 21291 20646 28739 22184 29397 23129 24854 27707 35588 18831 27167 42761 31663 20452 16447 39403 18874 27538 23336 21381 24209 48116 53441 30896 20146 23557 28141 32113 47966 26749 22739 28885 22339 33507 33524 29716 19458 9231 28373 27685 26538 29400 28710 27659 27141 27979 27466 glyceric acid 5128 4541 2854 8066 2040 5170 2857 4344 3875 3156 2510 7893 4708 3696 3556 5746 3409 4138 4320 3279 5942 8661 7045 7022 4784 4301 5366 4716 8950 3891 3546 4296 7796 3600 4219 3174 3379 3982 6088 5902 3566 9894 1764 4594 9259 6989 11675 3635 10042 3325 3450 6907 6541 4790 13459 6341 4809 3099 2810 4765 8936 5532 8150 3046 5532 7958 3781 5095 4243 5020 15749 6207 6633 12393 7881 6455 14816 4016 6511 6006 5910 6672 6505 6483 5538 6532 6251 glutamine 19091 8334 8652 9102 14261 8102 14726 15248 12144 11204 15336 11480 11345 74010 10418 9242 8507 13966 11032 10504 13788 10567 8617 27264 15589 11578 9181 7472 12588 18044 18010 14533 12062 8684 7716 12887 11458 20872 10876 6428 12795 17999 11583 8751 8741 15837 22345 13475 10569 18537 12194 11158 17830 6682 12738 9000 19315 9127 12524 15603 13669 7155 8860 12670 7416 9628 8536 13068 15109 15832 13128 20151 13160 9352 13289 12933 6776 11907 12036 10192 12307 13768 12931 12367 12498 11393 12340 glutamic acid 77294 69263 91601 81891 67982 102997 52859 58246 92332 85957 82546 104230 58609 53616 69837 85098 53140 74259 91857 46962 58601 77699 42247 76571 62736 39658 78455 41885 69311 41418 90974 53383 95683 51494 62791 56236 62272 96429 86488 25694 89787 127935 43788 85745 79574 86278 134404 109727 136512 141181 42679 107347 70422 116500 119224 63051 93610 130090 56006 87545 90355 41074 93533 88541 204364 96968 116772 88116 59435 90328 89886 117848 145961 113204 108953 69266 131771 77727 88424 79240 86483 98057 84051 76519 89259 84049 91641 glucuronic acid 362 100 169 144 84 146 159 192 237 158 244 121 460 270 223 218 314 177 183 237 250 397 102 203 170 175 168 88 228 323 255 506 230 177 131 326 217 202 451 308 320 133 213 206 207 191 181 649 277 233 258 207 279 266 130 155 425 208 183 385 176 136 142 110 208 278 104 115 207 290 161 156 219 165 117 171 113 411 200 189 185 238 223 285 206 190 178 glucose-6-phosphate 325 794 377 317 571 139 460 780 592 127 167 258 185 480 806 130 203 712 216 179 126 796 118 803 895 216 506 115 226 84 265 241 274 407 54 140 805 302 506 186 131 166 613 128 308 500 639 170 102 454 520 129 620 951 395 899 389 60 445 164 378 59 66 343 233 220 377 87 151 144 76 107 933 362 124 106 72 102 332 302 259 323 314 366 285 335 335 glucose 423660 327708 244781 91279 383332 328908 69525 87231 485717 378976 586900 34602 776327 517041 64386 362020 451792 290497 210479 741723 295804 188151 173651 228184 246448 187746 304284 234118 233427 206334 658379 672763 341703 296322 94874 461706 409632 251291 437108 423505 488393 41132 278829 67792 58038 50105 54092 41972 3875 299642 156077 24402 169476 44504 291448 290901 259922 979 552857 442854 154493 153459 152098 34810 69243 61252 125626 58746 11531 205919 7108 157450 126720 146538 132722 234406 37709 407521 241241 259143 261194 297567 249264 233294 235817 237027 270704 gluconic acid 521 381 280 316 135 232 293 377 183 163 127 176 230 209 344 171 498 240 269 448 207 496 179 440 523 102 415 3159 683 148 298 354 947 163 230 830 488 723 856 437 247 135 306 167 403 325 94 226 77 427 431 130 226 259 137 339 254 87 113 334 336 83 69 111 140 144 145 150 147 200 69 189 169 376 158 163 60 201 271 330 359 424 255 233 235 230 329 gamma-tocopherol 197 169 343 653 282 323 1002 447 262 178 482 1946 203 155 1800 413 351 593 219 506 234 201 180 760 290 347 449 160 337 165 244 291 308 181 202 388 264 327 523 193 349 795 767 440 876 1309 1013 404 411 799 678 331 354 1510 876 453 469 125 637 244 498 264 364 213 272 909 351 187 656 640 340 345 270 310 394 377 411 271 479 334 382 389 461 383 455 452 392 galactose-6-phosphate 242 346 331 219 347 122 306 282 433 149 144 121 138 204 494 116 199 335 167 206 115 312 81 386 197 133 305 112 277 60 194 149 313 239 69 111 287 260 358 143 189 126 409 120 225 244 334 125 74 278 582 60 261 624 287 404 267 75 186 157 134 57 61 117 155 175 265 86 116 130 75 90 440 188 92 103 58 95 197 210 152 226 238 343 225 196 165 fumaric acid 3784 5839 6348 4854 4866 4616 2762 2316 2574 5181 5401 1707 6099 4727 2216 5674 7804 6448 4519 4888 1407 6698 1609 2188 2460 1716 3348 1896 6596 4186 4832 7090 2683 3030 4038 8543 3391 5483 4178 3911 2685 4346 1407 3988 5406 5563 3434 5730 5870 6670 4199 4625 3274 3435 2037 1516 5060 1431 2746 7245 4402 1344 3428 5609 8965 4172 3830 3248 5485 3643 3730 9302 4868 6118 5340 1479 5734 7983 3214 5103 3649 5082 3956 4424 3862 3410 3150 fucose+ rhamnose 1929 739 715 933 841 1307 1277 1243 859 625 971 4598 1013 828 1227 750 1022 1430 1499 954 972 821 1125 1046 1078 2714 906 752 902 4121 668 1228 1026 1050 1295 1604 874 621 1076 1670 1083 4828 1035 1533 1957 1364 2620 9947 2706 1405 1821 2098 1183 700 1234 2133 1332 3195 1019 1013 762 1836 1944 3680 1882 5871 5249 3307 16205 1546 4122 1080 2437 1067 2637 1124 1694 1627 1587 1767 2040 2127 2048 1987 1874 1728 1931 fucose 681 331 363 538 462 342 806 793 510 511 665 954 535 753 721 355 599 587 607 515 588 530 489 737 692 901 505 452 700 1256 398 576 525 477 613 707 463 512 513 725 682 611 583 798 955 825 814 2969 751 802 910 745 846 451 446 520 1231 931 487 577 508 835 500 923 465 1485 813 979 4380 669 760 571 1014 659 651 520 352 341 768 428 731 851 888 1042 822 739 819 fructose-6-phosphate 1142 1375 858 404 1246 254 612 1527 1183 457 228 146 213 777 1836 135 352 1253 450 392 138 1622 166 1200 1559 150 806 115 677 135 410 352 706 569 87 193 1251 659 1193 260 145 309 1522 203 643 555 1200 174 146 916 1036 183 911 2047 736 1245 402 105 891 204 710 72 54 525 516 452 776 217 103 285 110 154 1741 696 110 180 85 122 368 573 545 705 624 558 532 543 466 fructose 1 phosphate 205 135 125 153 175 109 209 357 258 183 141 150 142 97 119 112 158 184 83 166 183 380 110 213 293 183 141 147 177 165 215 187 131 192 105 117 107 126 210 134 139 94 161 196 214 169 99 163 112 180 284 121 136 490 115 176 472 83 208 185 153 102 131 50 301 293 133 144 129 270 120 166 199 105 99 119 76 124 192 168 62 163 165 185 52 159 134 fructose 536 469 388 666 665 308 1905 564 514 475 335 2565 1067 379 395 341 410 341 211 570 359 452 272 356 561 611 377 4066 320 2796 542 381 489 353 590 489 442 368 607 2583 303 472 1044 5317 784 539 443 389 2715 429 940 484 388 554 1931 623 423 368 2782 302 389 949 684 190 950 557 467 735 408 538 150 217 324 799 858 292 438 362 646 547 693 640 708 719 575 566 610 FAD 51 76 129 188 97 104 211 165 138 86 155 375 110 71 130 118 100 119 75 96 118 121 66 146 179 208 115 144 126 107 89 140 149 88 150 117 121 93 103 102 260 167 185 144 189 213 101 98 154 73 310 130 137 212 114 128 264 81 121 193 116 134 113 150 56 158 135 196 274 169 130 96 207 256 49 161 106 101 105 100 98 83 97 140 134 105 78 ethanolamine 74839 33271 13661 45525 37782 48582 3817 34747 50260 61513 22812 27409 47606 20898 27854 32654 34773 25034 49941 42274 63556 55513 44742 13074 17061 66774 34596 49370 50955 11661 61016 37610 81292 38899 51482 16815 41100 28128 52305 198891 26376 37673 48249 40242 33974 36480 50848 27738 32002 16118 14653 54521 34107 38449 31212 27253 67522 23603 35094 54471 59966 79447 94341 33052 53478 49087 39511 42303 37415 90414 43845 58669 29932 49834 34705 60155 33454 30465 37527 48745 43414 49790 44960 45432 47277 49919 44897 ethanol phosphate NIST 3817 2538 2761 6080 4146 4114 2462 1953 4426 4346 210 8737 3468 1940 6251 3572 2656 2557 115 1257 1731 3942 292 1602 3443 2064 2011 2421 1591 1633 3223 1467 5594 1602 2456 270 1803 2248 2220 1175 960 140 7110 255 2183 1408 6795 9134 4147 1995 2293 2738 2576 5378 5468 3114 5267 2839 1261 1871 2595 1310 286 2662 6791 2421 700 1920 1078 3057 7189 6127 1015 2357 165 2616 2160 2181 3016 2693 2509 2710 3123 2620 2684 2777 2216 erythronic acid lactone 7176 20731 11096 2118 18454 1067 19171 27362 16341 14603 12010 9270 13600 15731 20959 8964 14406 18564 2866 21845 13476 21930 26101 23826 25319 3569 16104 2833 22556 981 18923 14855 11254 21800 2944 12203 16119 5400 11760 18474 21546 7913 4121 1811 345 24844 1925 884 12548 2803 14479 3155 19943 11218 3041 17149 13231 3167 1842 19188 20489 3116 17394 1543 5856 6410 8899 3934 2779 16866 7201 1205 4482 4347 8776 3599 4130 16328 20514 1239 20875 17766 17182 28401 20361 21185 15983 erythronic acid 217 172 123 162 196 142 216 214 146 125 139 435 210 156 230 110 132 132 175 202 145 207 197 247 260 268 156 198 234 143 147 212 202 166 108 171 213 214 201 118 305 273 268 227 247 197 357 172 96 176 394 151 232 229 169 226 298 273 93 202 171 127 199 106 234 195 408 144 301 214 310 300 349 222 336 248 220 142 197 120 108 145 173 176 212 200 111 erythritol 263 311 390 268 554 446 465 251 356 796 654 425 555 654 329 505 722 506 486 631 548 392 272 297 306 751 402 472 482 1063 721 652 530 166 425 898 476 431 899 621 316 211 205 414 413 484 292 1085 827 666 660 434 616 336 300 409 516 428 474 644 204 431 314 610 520 668 523 478 695 932 251 456 397 241 409 412 581 866 135 512 523 542 574 653 466 315 437 dodecanol 354 431 739 779 444 412 1139 743 524 457 746 651 418 506 912 690 592 570 394 822 655 509 222 610 833 361 480 620 380 524 439 558 394 349 889 707 354 522 542 512 582 296 255 438 602 722 386 639 386 452 999 445 523 895 528 272 925 204 306 489 469 123 149 329 333 344 333 400 200 541 249 408 368 349 407 386 355 600 333 411 374 371 439 431 418 355 337 dodecane 696 527 774 502 542 515 1813 1245 835 577 586 1259 676 667 1513 820 626 651 338 660 1068 661 405 1328 723 667 752 1014 936 527 571 759 409 304 273 1125 714 1111 950 638 1185 568 252 636 1281 1410 529 1180 425 743 2179 678 1037 1277 774 385 1553 210 558 976 601 521 249 336 364 401 511 362 717 458 581 317 422 521 1370 624 651 859 544 862 334 675 439 517 458 464 313 dihydrosphingosine 1346 276 333 504 459 251 729 882 224 409 366 278 304 345 329 204 190 619 307 354 464 390 196 383 434 274 321 203 492 98 212 250 262 300 111 373 331 503 275 281 366 182 297 289 824 388 229 326 127 143 1028 109 220 202 202 131 586 88 163 225 182 196 300 99 115 115 223 168 105 221 172 201 145 169 153 223 95 161 198 170 212 253 161 204 214 199 229 dihydroabietic acid 206 258 583 536 196 200 718 1245 918 184 629 154 597 240 383 519 374 560 246 353 155 669 465 357 867 743 104 253 1054 839 727 657 673 409 315 401 407 316 368 542 815 169 351 724 535 707 456 376 469 257 3096 442 541 595 482 383 1418 268 172 630 247 430 320 299 230 133 168 561 954 859 278 618 513 440 166 175 387 137 202 108 35 154 281 139 303 114 185 digalacturonic acid 297 206 283 413 382 259 533 516 353 291 166 1287 298 332 363 203 294 440 339 384 414 320 418 797 427 390 262 272 372 204 236 264 365 313 561 235 430 207 350 310 229 360 764 1099 370 398 1126 286 194 231 708 211 607 347 253 293 495 140 2151 246 306 607 329 173 185 288 1604 781 120 344 128 313 301 754 320 596 372 264 340 334 454 733 535 430 519 239 434 cytidine-5-monophosphate NIST 1599 244 1708 2242 1169 1073 1608 571 1346 1458 1617 3087 1046 375 1305 809 776 578 469 491 826 703 230 550 9362 1217 267 206 629 508 1239 806 914 184 987 560 251 946 700 300 856 1824 2488 6609 2666 2077 2525 3470 4111 2236 1194 498 923 1757 1718 379 2237 1875 1145 1649 887 680 553 443 7371 1722 1992 944 2981 1786 3298 3003 1856 1179 1788 462 2671 2383 819 588 829 1111 846 754 987 694 1438 cytidine-5'-diphosphate 1889 6501 5835 3802 7884 6168 2577 2554 7910 2610 1850 8297 3923 716 3181 5194 6391 4052 6863 4611 4999 1806 2755 1063 1581 4901 6976 15271 1731 3930 1114 2115 12793 3084 4579 1731 9126 1763 9358 6717 2230 5693 9243 1194 1504 1933 4472 1172 567 3748 4106 2993 3163 4198 5917 14108 2489 2444 7159 4990 4525 7117 3422 3297 2945 6925 4956 3786 1389 1866 10224 2863 5900 11817 5122 15437 2147 2319 5236 5375 2728 4310 7240 3397 5025 5703 2291 cystine 3821 4120 988 887 615 1103 1018 1730 599 2075 1121 465 580 1233 3983 2324 733 2252 2333 1596 1312 906 873 2104 1748 516 1444 676 4694 283 2646 595 2536 365 558 840 3185 1355 1570 964 1284 971 1177 1665 1032 2917 1061 1696 376 2059 1146 609 2943 2617 953 685 731 1323 718 571 2781 375 382 1508 799 609 557 1438 592 3243 1011 745 930 1004 377 794 230 1130 1086 895 1519 1428 936 1520 1244 804 1370 cysteine-glycine 251 203 201 395 108 138 401 412 150 221 156 226 218 215 494 186 257 398 124 193 757 188 85 182 559 159 203 190 529 176 305 349 177 267 188 164 363 315 152 194 212 137 620 453 294 439 253 292 143 179 428 136 186 770 189 146 537 187 105 160 337 122 98 126 141 102 147 208 152 173 96 123 174 123 132 119 117 137 227 158 309 204 208 251 201 157 241 cysteine 6548 6341 3253 7043 4570 8542 4687 4604 1502 5839 5306 6172 2031 4664 6615 7695 5613 5601 9859 2160 8164 2036 3833 7202 1261 5168 4945 3694 7732 4045 5571 2079 10054 886 7486 3796 6085 4396 4353 2523 6837 7862 10024 11471 8268 6715 6661 7779 6531 6316 1640 9481 6058 5511 7794 17289 897 14399 7775 12873 11106 2959 5408 6934 12450 7668 5248 13513 15057 13494 9194 10896 6913 11434 7963 5234 8955 6493 7602 6384 6841 8424 6263 6957 8151 7212 7186 creatinine 7722 8267 11353 4677 8883 12204 6742 6962 16352 9772 11575 17344 8488 5506 9599 11533 9270 7873 10248 7736 9979 8062 24372 3152 8556 14422 12561 9335 7260 61530 7194 9957 18944 10217 6778 7220 9798 11643 12936 7615 13751 17797 17898 22965 6278 5715 15043 25691 23736 10268 8187 19480 10775 4405 18155 13935 8808 24336 11446 7072 17496 17785 5946 4941 14309 24828 14837 13885 74744 12435 22075 7655 21469 18655 12441 16999 21591 4677 16508 9447 14379 14474 12147 9512 15321 15483 15166 conduritol beta epoxide 6330 11611 34117 47269 6739 65636 13303 7808 16757 15771 51269 21065 26962 40970 9671 68490 7604 12692 16077 13950 6433 16185 13293 14096 8485 3831 17365 13062 34740 15465 9180 8548 12022 6450 10260 11746 34960 14193 10720 7101 11399 32733 9527 37555 34308 10394 19094 22154 14141 31368 25789 32997 67587 11440 46239 5045 10644 4860 13004 5729 21800 20211 12879 7263 7098 9055 37580 31864 4385 20603 12110 5647 9204 23455 15972 30010 41214 14103 17246 17673 20172 21646 20223 20511 19822 18379 19896 citrulline 1001 472 392 454 691 273 738 1071 330 356 608 227 411 1512 1039 362 383 472 768 680 259 646 828 1830 1059 468 446 733 897 362 666 517 589 818 241 632 645 732 498 417 305 479 400 467 422 669 399 473 444 443 1135 347 573 474 146 366 702 266 474 464 441 595 626 213 298 298 305 597 477 619 345 369 435 265 240 223 346 345 472 478 481 469 541 656 591 511 439 citric acid 4968 2223 4631 2640 3048 4272 2980 2631 7468 3903 5304 684 8209 4856 3599 4008 4209 4403 2549 4530 857 2027 356 4461 2756 877 3224 596 4075 1915 8055 5148 5850 1069 1198 5324 1342 4489 4856 599 3676 918 769 2308 2036 2471 959 4807 2314 3624 3082 1048 4317 6264 2960 1116 10737 424 1530 5530 1634 297 505 724 2098 2600 1242 732 425 1958 420 1742 3416 2606 1227 673 1173 3707 2299 2150 2410 2633 2590 2307 2509 2236 2308 cholesterol 110445 68987 135710 133898 133711 86519 306399 218917 185769 149452 114114 216152 141784 149062 261217 104659 120777 134294 91021 96336 151534 185634 59188 224130 145096 111720 79266 129534 128740 100284 127629 131946 114677 120391 81160 97051 95402 125071 143742 115202 106107 100432 99553 130953 215536 152065 108556 131413 143832 154350 282826 106259 114556 217174 83416 87477 297149 85852 100110 199651 143051 91863 77357 84418 129300 129383 125842 82223 133376 106890 122731 85504 137266 103291 87940 143023 146578 107109 54396 58928 58057 70901 61480 58444 57796 52933 59673 cellobiotol 5025 1409 1583 3037 5484 1207 3561 2856 1912 2215 890 16476 1555 3770 2777 1360 2323 5384 3626 4171 2081 3025 5303 6172 4539 4130 2133 1553 3200 2061 1632 2107 1953 3545 6873 2385 4254 1789 2414 2936 1087 3520 10446 15372 3028 4044 14909 3427 827 1491 6849 1090 6832 1723 1786 2520 3292 356 33326 1064 2413 7374 3408 838 2758 3026 24670 10164 644 3581 684 3799 2843 7741 5371 6566 4673 2870 3010 4393 4670 5538 5685 4841 5178 4703 4552 caprylic acid 1237 1169 1833 2014 815 998 2440 1415 1205 1540 2299 1719 1485 1544 1682 1429 1123 1862 845 1297 900 2503 903 1367 2567 1483 1259 1244 1499 880 1182 1399 1429 1228 604 2310 730 1404 1907 1356 1546 806 746 1226 1126 919 1060 1512 671 1049 2875 1421 1332 1515 1750 357 1291 719 528 2122 1329 1131 1149 942 752 767 794 1047 605 1254 959 831 713 888 1038 608 930 1395 1597 870 727 927 1478 1425 1331 1307 819 capric acid 2388 2081 3864 4483 1865 2906 5282 3645 2411 3261 3736 3188 2492 3019 3890 3661 1935 3588 1986 2653 2843 2655 1515 2050 2417 3277 2811 1888 3561 1990 2937 3107 2508 2168 1217 4231 2099 2927 2536 3091 3749 1932 1645 2409 1860 4408 2340 3353 1933 2806 5684 2270 3242 4207 3921 1240 2826 1312 792 3211 2672 1392 929 1159 1681 1637 1569 1995 2005 2316 1742 1761 2036 2289 2186 1152 1947 3139 1947 1455 1278 1555 1951 1331 1559 1782 1655 biuret 221 149 159 183 285 127 619 236 337 190 227 163 829 1092 193 119 349 131 118 411 499 416 149 237 641 361 120 158 215 200 335 584 262 284 75 211 182 227 259 121 291 134 75 139 215 309 157 224 189 157 402 174 195 169 141 128 503 87 130 702 196 78 102 108 88 95 113 128 153 170 99 219 260 112 118 141 104 165 271 236 249 270 361 279 145 309 306 beta-alanine 1869 2826 8830 3506 4896 3734 2535 2629 4327 5328 2791 2526 2144 1750 2608 3430 6651 1669 2579 2880 2399 2506 4044 2238 3766 2547 4733 2188 1904 3531 6807 2322 5602 4195 2291 3312 2953 6189 4910 1451 3714 4409 3370 2807 2808 2898 2460 3448 9283 3138 3148 2234 2874 2155 3519 3691 1931 3450 2058 2856 1950 1989 2027 8582 6157 4969 1370 1277 4897 3752 2016 3718 4665 2318 1603 2374 4201 3310 4294 3274 3306 3622 3199 3636 3206 3519 3541 benzoic acid 9511 8640 14106 16449 8167 7807 22353 17708 12427 11421 13623 14188 12683 11301 16524 11917 10486 12224 8178 11561 14626 14354 6160 15191 15334 9035 9814 14458 12406 8462 10447 14727 10688 9178 7001 14491 8150 14288 13068 12035 16077 8391 5206 10765 15432 16509 8997 14743 8443 10043 27569 11214 12116 15144 11913 7286 22130 5564 6267 15107 11695 7203 6643 7653 7049 8842 7953 7539 7536 10404 7650 9663 9142 7373 8638 7362 9146 11378 10035 8769 7961 8978 10153 10224 9612 9624 7891 behenic acid 840 420 920 1144 454 851 1969 1516 910 1879 1021 959 883 522 1347 944 878 429 499 901 1331 1149 536 1120 1236 717 520 731 1040 575 862 1113 2638 653 658 804 731 666 725 643 1291 1258 468 866 1272 1240 666 692 632 773 2149 520 696 1795 1009 583 1698 296 1182 1124 551 576 467 389 2899 762 452 570 779 925 731 839 746 698 1429 397 917 941 695 456 727 530 716 734 770 709 840 azelaic acid 148 137 154 203 90 113 119 99 281 111 317 131 52 296 257 152 255 95 83 239 115 369 146 671 194 37 189 143 128 288 269 317 269 70 78 122 90 294 248 77 168 126 137 254 190 242 166 71 180 148 564 107 273 114 119 67 358 51 91 294 166 59 116 62 76 33 66 63 165 131 54 213 202 143 143 62 148 221 182 69 51 91 227 78 166 205 41 aspartic acid 49997 45855 67110 112438 40482 51978 33639 32343 60245 72336 61905 28900 51261 37692 35623 69430 39649 65360 39302 27925 42286 67176 25522 67168 39784 15513 49614 21637 46324 10549 41772 37293 47181 42860 29709 27786 38417 51611 48402 13292 43247 53749 13627 41145 74111 30259 34624 30543 25702 60815 34949 52598 29116 100430 85420 31302 83402 32750 16219 59991 59511 26902 45543 20056 27866 45650 48349 30918 20966 28611 38079 68361 68819 42019 63051 46386 38805 42635 45022 41789 45275 49989 44337 44536 46113 44621 44649 asparagine 10526 6612 3405 5078 10607 5189 5365 8344 5380 5744 4196 4749 4819 10869 7766 3108 3827 5814 7926 5136 3800 8872 7487 8587 7371 6887 5524 3438 8040 3925 5126 6276 5009 7594 6243 5423 6778 7366 5129 4068 5993 8754 10503 6934 7204 6809 9204 7849 7973 7598 4530 6400 7259 4546 5138 3648 6338 16618 5286 5467 9178 9375 6673 4436 8639 7898 5640 8953 10114 4693 5113 16598 10242 6436 5311 7094 3178 5057 7676 6508 8142 8211 7543 6510 8135 7867 8129 ascorbic acid 166 85 108 111 157 76 176 229 118 158 217 174 319 226 135 96 230 104 70 296 170 104 72 140 26 189 82 112 203 75 337 343 286 89 64 205 152 172 214 170 181 91 137 186 117 181 91 124 87 82 365 91 170 138 78 104 275 88 134 257 112 125 101 52 231 54 4906 104 67 148 92 149 120 90 96 137 72 139 106 104 115 86 101 157 213 178 137 arachidonic acid 11069 9263 4258 4659 13563 6930 15224 13681 2096 2527 6041 11273 1951 6299 35138 6280 7512 8308 15700 4483 16367 705 17231 4947 599 31907 6267 36458 8457 2179 4821 1715 10985 1272 19885 5193 8366 6654 7203 25971 4510 14774 17314 12050 21398 38386 8230 11732 7798 9946 12644 10128 12162 18657 10326 30935 664 5579 14403 6466 12975 42215 29660 14417 9474 12573 25803 13490 13698 10171 11296 11775 12418 19911 12578 22615 7696 4405 10779 11345 12703 14714 12781 11667 12490 11741 12974 arachidic acid 3701 2575 9883 5904 2471 2804 7405 4617 2406 3210 1851 6779 2093 3569 6263 12144 2149 3020 2958 2161 4768 8549 1603 2733 3155 2010 3395 3874 2770 328928 2381 2783 2822 2550 3132 5258 2522 4554 2442 3689 2635 2421 3235 2122 5193 2805 2636 8169 1540 2366 5209 9008 1887 8623 3899 2013 3816 1594 2151 2829 4102 1568 1021 2006 18376 2791 4566 1307 1798 1870 2180 1747 1935 1977 2055 3170 2075 3255 2022 13865 3398 3960 2168 2584 2232 1988 3408 arabitol 72 149 90 222 144 157 187 179 212 60 200 107 235 244 155 172 225 144 131 212 174 263 51 164 53 140 170 209 203 302 154 177 178 11 254 165 170 181 395 117 258 302 130 404 208 215 343 237 418 193 387 213 239 215 280 217 270 144 148 257 186 234 139 146 150 298 209 303 178 147 375 79 191 342 349 136 482 331 144 127 149 221 149 79 270 185 178 arabinose 258 231 278 429 458 442 407 381 321 377 446 600 388 205 320 277 295 367 431 383 378 348 223 231 407 590 317 389 312 444 494 423 501 224 395 394 219 344 468 567 495 417 414 634 489 427 756 434 425 589 405 293 294 382 350 513 537 384 847 308 597 563 243 221 709 440 457 688 585 455 602 467 267 559 409 349 494 461 331 330 369 381 510 344 306 325 393 aminomalonic acid 1177 1229 1301 1415 1478 2125 751 1153 1922 2272 1902 1047 1332 1174 549 1316 1419 1540 1602 1538 1160 2124 2590 463 1238 2813 1228 1374 1771 405 1815 1547 2435 1836 1557 897 1807 1239 2178 563 1203 1928 1903 2348 1419 1748 2704 1500 4248 1296 977 1614 1942 984 1622 1557 1107 2505 1519 1780 1492 2028 2885 2519 2081 1592 1081 2943 2491 2747 2612 3108 1938 2424 1653 1822 1246 1302 1749 1781 1865 2191 2351 2453 2427 2276 1728 alpha ketoglutaric acid 68 114 88 12 132 44 297 194 243 64 61 133 276 71 130 162 38 16 78 143 145 93 30 181 2 106 87 89 185 86 58 69 149 145 60 171 124 136 180 103 25 92 82 179 160 321 92 235 59 61 431 85 38 20 102 72 80 93 54 72 110 66 105 121 112 59 87 23 90 171 68 190 148 136 110 71 102 64 13 58 38 130 54 210 26 56 143 allantoic acid 355 278 319 311 399 179 551 467 730 290 457 217 1093 571 381 231 846 343 222 820 588 1070 277 469 980 432 218 319 442 276 423 2140 398 1189 186 455 504 450 346 422 362 259 410 342 403 394 353 399 198 335 671 318 362 320 250 263 887 218 261 601 327 209 171 249 164 268 228 255 484 292 267 286 377 208 205 203 207 300 267 187 232 195 214 299 225 227 289 alanine 195999 269402 105817 131350 251617 191406 164496 313590 216753 130941 142395 278511 187991 204865 235993 93628 176808 186786 207571 211222 137101 194363 328934 217765 258190 318071 223527 163329 237594 367889 211350 174751 169341 386340 331642 197333 216690 232838 244586 214689 259906 233242 321550 283017 163725 362438 461927 188614 273938 194212 246554 180503 367332 123987 124016 235414 158882 308775 231689 155067 155460 259589 354919 293718 297069 372119 144526 279980 429085 302849 346215 222557 266071 333095 413243 253911 321867 219173 345218 259935 237371 274689 243714 241410 263358 286419 262447 adipic acid 369 363 819 1224 237 418 1236 1324 776 539 771 567 591 515 719 493 797 546 1419 881 860 811 442 728 1273 665 404 777 1008 507 511 1196 1183 428 452 1519 669 3878 626 802 1180 507 484 781 667 870 514 736 775 442 2245 519 913 952 641 486 1428 363 275 1027 578 524 382 380 338 420 293 493 740 654 421 698 959 635 454 287 359 544 662 474 484 572 696 697 683 637 596 adenosine-5-phosphate 211 238 1402 1377 750 1211 1288 575 554 4921 6665 2046 2498 574 984 1189 827 415 532 473 431 809 77 410 247 771 153 158 442 3352 2751 1032 609 258 1053 3237 326 1723 691 113 3236 2803 877 5204 4347 2104 642 8750 7124 4257 1073 1529 329 1126 3633 146 1965 1795 641 3436 1088 264 371 392 14006 2703 6235 1478 3668 3028 2907 5095 2133 762 3036 159 6150 10044 1779 1928 2255 2750 2718 2580 2558 1705 2038 adenosine 1087 503 5343 2287 923 1469 918 1587 2052 11108 3334 10217 3960 131 1769 4485 1225 335 1219 1675 3233 1062 183 208 374 1435 576 1583 491 5795 2630 915 14809 280 1354 1197 721 643 1492 2411 4798 5883 649 1943 1794 1421 2916 1087 2896 1423 1205 1921 849 2565 6050 647 6338 1052 4904 4748 1130 259 398 910 17770 3690 7129 1076 626 3670 1757 1828 1472 2860 8063 2026 5012 4696 2316 2356 2426 2853 2605 2718 2571 2518 2578 adenine 104 82 140 195 64 127 220 223 150 150 272 362 121 112 164 136 129 117 158 161 253 175 57 130 149 185 100 209 119 315 111 179 212 124 117 211 124 132 146 150 224 279 224 247 344 323 223 221 307 202 391 149 149 134 116 102 298 243 108 218 133 147 160 126 708 141 376 214 342 147 253 160 210 177 681 93 171 248 170 155 140 185 185 217 167 198 176 acetophenone NIST 3733 3483 5600 7383 3899 2803 10898 1772 1034 4181 929 5803 851 4112 7483 4425 1037 4583 3171 1007 6580 1377 553 6011 1458 956 3547 3944 1151 3885 1514 1082 901 863 3316 6938 987 4076 949 5241 1212 3510 566 1006 5711 1396 821 5350 779 4443 2743 3898 1205 7522 4747 673 1579 557 3630 1231 4878 604 482 2826 4408 2333 2736 606 885 922 593 711 907 623 3890 3947 2687 4349 2117 3668 3875 4515 1430 1941 1506 1604 3607 5-methoxytryptamine 123 115 124 668 148 170 247 236 183 97 142 211 182 109 248 158 264 151 135 133 191 163 88 225 387 264 127 461 149 86 165 161 254 123 105 128 178 192 148 280 247 123 454 130 141 957 162 160 185 107 391 127 647 196 110 102 428 82 79 241 151 87 80 92 85 113 133 132 108 134 128 128 140 166 205 449 102 107 165 110 71 117 113 177 134 169 134 5-hydroxynorvaline NIST 183 139 168 260 133 193 330 280 200 229 264 330 281 182 207 231 182 246 210 329 303 263 123 208 253 195 176 125 214 237 182 387 178 201 140 250 152 209 378 149 260 174 185 211 188 315 422 222 180 254 501 190 273 179 237 129 355 194 344 346 226 109 103 295 248 193 186 213 368 152 266 154 217 173 264 187 154 620 193 175 198 202 231 261 250 239 202 5'-deoxy-5'-methylthioadenosine 202 131 212 260 236 227 401 240 247 166 418 474 213 144 216 138 250 206 190 181 224 263 61 167 222 562 96 186 189 616 128 199 193 141 223 167 125 198 243 161 320 434 276 397 487 506 194 298 636 377 457 371 199 283 211 104 394 802 236 317 173 312 173 384 834 374 292 357 2586 370 362 671 457 257 333 104 381 446 403 306 337 341 418 300 380 372 311 5-aminovaleric acid 493 405 243 351 688 363 432 586 370 299 214 560 366 377 562 198 345 392 512 344 391 494 748 466 700 753 401 443 520 4144 342 371 407 817 662 388 489 410 383 582 308 503 1146 428 403 502 731 370 360 391 700 389 341 263 245 614 345 710 383 346 446 691 487 458 590 429 367 584 15913 485 490 597 567 637 513 594 270 222 709 594 554 594 559 597 819 471 582 5,6-dihydrouracil 191 137 257 154 261 187 233 260 242 253 181 242 244 148 208 131 230 342 410 162 221 370 324 158 233 808 214 111 294 326 428 283 208 239 284 164 169 406 146 222 187 548 365 423 624 467 469 1156 809 686 317 1622 371 195 184 524 480 1334 1131 230 491 868 372 1372 654 1096 592 939 1313 1218 265 332 847 312 386 241 303 155 522 387 478 429 351 447 589 394 548 4-hydroxyproline 188 187 337 466 219 195 227 333 401 3434 296 185 290 137 220 243 233 265 154 214 206 356 153 292 303 2868 191 147 249 124 231 238 260 228 148 197 225 262 283 166 314 254 141 193 276 339 254 173 168 231 542 232 382 382 275 187 378 4486 119 332 275 177 220 120 4229 4507 202 229 4680 229 180 306 260 220 244 199 150 199 217 153 183 220 202 227 238 271 228 4-hydroxybutyric acid 158 181 133 130 195 195 242 227 214 197 213 194 270 209 190 152 225 201 265 209 256 317 137 179 273 313 173 185 179 908 250 236 226 294 214 259 191 206 177 211 264 143 209 220 498 335 192 397 442 265 420 453 226 188 154 231 428 454 209 234 213 439 202 288 601 318 369 303 846 311 183 232 271 210 318 116 196 104 301 249 248 228 270 297 289 286 221 3-phosphoglycerate 1121 875 924 781 149 1558 775 502 570 272 2285 215 1696 2038 305 1276 1125 606 1636 491 318 2255 587 6820 1134 155 1506 241 1885 170 1377 1583 563 598 207 1625 724 1605 1070 233 680 216 81 433 2381 327 171 1120 553 301 973 839 502 554 170 117 817 163 121 932 850 93 385 164 268 190 345 451 419 444 253 826 446 455 544 167 317 1142 677 595 463 803 665 678 725 610 524 3-phenyllactic acid 210 139 200 198 257 101 315 317 231 140 200 302 268 145 228 113 189 115 141 212 264 238 286 262 245 1416 108 211 179 146 136 199 154 180 139 155 151 137 137 243 254 121 196 509 189 343 200 322 182 162 582 126 198 221 123 122 342 289 105 225 129 3147 781 469 255 148 124 188 218 411 371 190 186 121 141 261 305 171 296 248 269 313 336 282 312 324 267 3-hydroxybutanoic acid 17144 6738 10577 1915 2704 3954 3293 939 1546 5473 4912 1610 20374 14087 1131 11496 24940 6104 15288 16080 5593 56966 4899 4262 11055 17913 4900 9151 6298 12952 2113 11471 10548 4014 2536 25735 18065 4681 1177 22114 10578 6167 1421 555 1646 6481 1884 3588 7978 5193 1791 19170 15473 1284 12530 17812 7865 7825 11375 7667 60094 2723 7246 10928 20771 6689 10004 3752 14135 1899 2389 7143 6308 2415 15534 15926 2762 1067 10771 9381 9548 10228 10774 10141 9989 10443 9398 3-aminoisobutyric acid 1342 853 2448 2134 1404 1374 1914 2094 1433 2100 2144 3203 1565 904 1247 1534 1596 1613 2399 2030 1227 2144 1329 1266 2168 2535 2186 2316 2406 9609 1335 874 1272 2198 903 1790 1438 1069 1770 1202 1835 2190 850 1799 1423 1856 3683 1395 1641 4373 2403 1414 1911 925 1384 890 1877 1150 1535 1952 1874 1321 580 2329 2958 1183 994 1946 5017 1273 1405 876 1876 1233 1561 1282 574 1682 2336 1677 1444 1714 1820 1871 1847 1980 1617 2-phenylpropanol NIST 398 573 691 1143 404 395 934 542 255 512 364 877 273 548 675 522 251 557 297 376 545 323 201 556 260 218 388 691 265 545 229 267 247 163 419 797 176 633 295 866 434 390 149 343 794 382 234 451 204 580 534 530 229 773 774 164 552 157 245 292 594 159 152 331 264 254 323 216 165 310 152 205 252 179 262 233 430 584 276 578 451 533 280 288 287 256 243 2-monopalmitin 403 285 357 639 265 595 1434 1027 318 153 563 246 462 629 2644 158 255 420 756 284 319 281 168 763 929 366 572 134 494 113 222 350 624 576 68 433 331 338 504 143 339 459 313 318 1677 1490 844 418 164 676 1862 108 213 1358 159 231 464 148 138 276 225 288 149 82 244 456 246 228 138 438 205 216 354 400 211 159 97 300 341 373 485 519 323 466 452 333 485 2-monoolein 157 137 251 324 203 173 544 317 364 282 299 699 309 232 425 253 398 192 182 334 440 308 326 425 1021 567 168 344 362 121 291 331 265 198 221 213 225 226 243 348 326 249 487 987 701 429 560 280 316 280 575 251 335 305 237 255 417 324 264 346 285 461 290 191 426 203 434 321 457 343 221 251 260 281 230 145 163 187 216 222 260 283 211 359 281 260 202 2-ketoisocaproic acid 237 262 247 452 174 195 1346 1503 626 305 624 439 602 391 476 276 603 342 198 604 392 645 427 636 703 754 207 327 796 281 785 349 367 573 284 742 309 468 450 365 1155 296 387 916 402 809 375 403 280 312 1357 301 631 313 204 272 757 358 301 767 328 225 195 190 257 265 227 266 579 764 445 294 533 381 209 219 222 219 716 307 297 317 312 444 684 522 381 2-hydroxyglutaric acid 486 238 774 2046 647 779 674 760 485 1567 539 481 701 986 865 1200 602 484 418 494 397 834 238 430 700 337 468 373 569 1007 776 494 644 549 997 458 513 858 658 290 750 807 576 2529 1217 2337 536 2145 5290 948 863 1614 855 1126 930 261 633 726 753 589 646 395 888 992 3567 771 847 982 628 735 445 1428 888 1415 894 455 1165 909 776 700 821 860 912 792 922 728 857 2-hydroxybutanoic acid 12691 9960 7954 2697 5476 7428 3167 2750 10216 8726 7933 1392 20028 4517 3024 8100 15928 5462 7921 5820 6718 14535 5179 4027 7278 6133 9056 3994 8617 8919 12678 15154 14509 7658 3683 9098 4939 14579 4975 18213 15339 4550 1754 2316 2681 4486 2115 10241 10602 8700 4954 11979 6380 1919 8445 11483 5314 5629 3611 10308 13548 4067 5192 5864 4689 9790 2836 7660 9791 10902 5538 9518 8343 3396 4383 4963 11062 5330 8300 7051 6869 7447 7777 8479 7461 7711 6661 2-aminoadipic acid 170 132 206 97 294 142 244 220 211 78 48 155 255 264 190 115 191 178 103 212 1 289 81 234 301 13 185 96 254 1319 356 277 195 154 761 259 136 110 147 143 484 86 81 73 145 2238 653 64 242 459 306 226 40 285 193 171 480 178 29 70 15 127 121 76 254 195 41 458 247 37 107 104 132 1040 50 12 108 147 297 201 185 429 347 212 155 151 200 238267 trisaccharide 321 84 156 116 104 36 214 148 237 139 163 147 98 116 125 83 136 119 83 105 147 256 157 378 129 156 73 71 248 117 139 184 180 127 66 124 124 119 119 91 254 293 180 637 161 305 215 297 117 99 339 225 1707 125 89 367 251 40 283 186 234 101 63 59 86 153 499 409 126 98 78 194 193 228 71 95 53 63 1208 62 184 89 138 138 110 371 648 1-monostearin 519 600 926 960 554 517 1652 1219 976 732 632 1104 886 847 1200 689 780 733 596 620 834 1033 559 1337 1212 703 647 898 716 573 670 1030 475 555 530 833 421 719 479 923 719 618 508 644 933 872 534 837 436 727 1486 532 808 1328 638 497 1389 342 509 1004 706 585 485 442 584 540 562 452 516 701 409 603 571 455 617 570 478 744 287 269 272 323 296 341 332 113 279 1-monopalmitin 342 462 417 558 400 329 1018 615 591 445 292 1525 295 409 926 388 473 541 410 613 618 548 539 856 685 1008 394 556 472 436 329 468 372 322 748 358 299 490 363 819 405 449 617 612 1083 856 739 389 522 421 1021 377 396 961 491 825 993 513 502 515 426 1064 670 497 836 576 595 531 602 460 493 407 452 654 516 374 370 357 432 459 446 576 498 540 467 473 407 1-hexadecanol 231 237 257 462 313 157 632 637 520 170 605 490 476 321 435 234 624 344 280 643 517 512 270 538 877 506 264 446 251 307 398 572 404 317 356 353 261 231 498 336 952 196 415 502 262 693 600 222 429 285 1143 186 543 407 340 314 1099 252 179 607 294 275 270 158 281 193 221 153 533 426 179 397 307 442 203 315 244 383 341 249 223 283 454 338 295 387 246 1,5-anhydroglucitol 5317 2557 4691 3160 4928 7620 4553 1540 10430 7218 4796 4235 8624 7815 2145 5310 8807 10923 5230 12116 12272 2431 5083 3865 7694 1213 3037 15459 8009 1433 3146 18299 7641 6154 5734 5101 8790 16466 9539 6829 2812 4274 1810 2162 4017 3965 3275 16128 3722 5200 4475 4938 6250 2225 5497 6058 10136 1321 9674 9907 3186 4393 4176 7007 1194 3379 9978 5860 846 2573 7637 7125 7669 5883 2370 10127 12536 10453 5520 5793 6725 7433 6645 6488 6173 6016 6285 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Quantified m/z KEGG ID PubChem ID xylitol 566749 217 C00379 6912 xanthosine 924754 325 C01762 64959 xanthine 702391 353 C00385 1188 valine 309905 144 C00183 6287 uridine-5'-monophosphate 979035 352 C00105 6030 uridine 856953 258 C00299 6029 uric acid 730534 441 C00366 1175 urea 331223 171 C00086 1176 uracil 385903 99 C00106 1174 UDP-glucuronic acid 586393 217 C00167 17473 UDP GlcNAc 623732 226 C00043 445675 tyrosine 670802 218 C00082 6057 tryptophan 779834 202 C00078 6305 triethanolamine 530879 262 C06771 7618 trehalose 947837 191 C01083 7427 trans-4-hydroxyproline 460567 158 C01157 5810 tocopherol alpha 1067178 237 C02477 14985 thymine 420134 255 C00178 1135 threonine 408911 117 C00188 6288 threonic acid 497167 292 C01620 439535 threitol 467314 217 n/a 169019 taurine 557250 326 C00245 1123 tagatose 630162 307 D09007 92092 sucrose 916949 271 C00089 5988 succinic acid 370518 247 C00042 1110 stigmasterol 1111133 129 C05442 5280794 stearic acid 787358 117 C01530 5281 spermidine 792258 144 C00315 1102 sorbitol 667682 319 C00794 5780 shikimic acid 610984 204 C00493 8742 serine 396734 204 salicylaldehyde 406706 193 C06202 6998 ribose 553411 307 C00121 5779 ribonic acid 598019 292 C01685 5460677 ribitol 576156 217 C00474 827 quinic acid 630216 255 C00296 6508 pyrophosphate 546635 451 C00013 1023 putrescine 588249 174 C00134 1045 pseudo uridine 813829 217 C02067 15047 proline 364232 142 C00148 145742 pipecolic acid 403598 156 C00408 439227 phosphoric acid 342472 314 C00009 1004 phosphoethanolamine 604454 100 C00346 1015 phenylpyruvic acid 516882 116 C00166 997 phenylethylamine 510041 174 phenylalanine 538016 218 C00079 6140 pentadecanoic acid 674704 117 C16537 13849 pelargonic acid 399163 117 C01601 8158 pantothenic acid 691214 103 C00864 6613 palmitic acid 711066 313 C00249 985 oxoproline 489576 156 C01879 7405 oxalic acid 259625 147 C00209 971 orotic acid 584723 254 C00295 967 ornithine 619715 142 C00077 6262 oleic acid 778858 339 C00712 445639 octadecanol 754493 327 D01924 8221 octadecane-1,12-diol NIST 821168 187 n/a 95421 N-methylalanine 286258 130 C02721 5288725 nicotinamide 470102 179 C00153 936 N-acetyl-D-mannosamine 723859 202 C00645 65150 myristic acid 634543 285 C06424 11005 methionine sulfoxide 637668 301 methionine 483977 176 C00073 6137 methanolphosphate 287964 241 mannose 645005 205 C00159 18950 mannitol 665530 103 maltotriose 1177212 204 C01835 92146 maltose 955559 361 C00208 6255 malic acid 461034 233 C00149 222656 maleimide 244928 154 C07272 10935 lysine 662967 156 C00047 5962 linoleic acid 777102 337 C01595 5280450 levoglucosan 569799 204 n/a 2724705 leucine 350582 158 C00123 6106 lauric acid 548310 117 C02679 3893 kynurenine 769271 218 C00328 161166 isothreonic acid 490829 292 isoleucine 359190 158 C00407 6306 isoheptadecanoic acid 750645 117 n/a 10465 inositol-4-monophosphate 845491 318 C03546 440043 inositol myo- 729867 305 C00137 892 inositol allo- 675911 318 n/a 53714838 inosine 5'-monophosphate 1017326 315 C00130 8582 inosine 897806 230 C00294 6021 indole-3-lactate 764543 202 C02043 92904 icosenoic acid 848697 129 C16526 5282767 hypoxanthine 618133 265 C00262 790 hydroxylamine 254242 146 C00192 787 hydroxycarbamate NIST 325357 278 n/a 16639161 homoserine 444264 218 C00263 12647 histidine 663938 154 C00135 6274 guanosine 955831 324 C00387 6802 guanine 744267 352 C00242 764 glycolic acid 229810 177 C00160 757 glycocyamine 511031 171 glycine 364262 174 C00037 750 glycerol-beta-phosphate 574994 243 C02979 2526 glycerol-alpha-phosphate 591357 299 C00093 754 glycerol-3-galactoside 801542 204 C05401 656504 glycerol 343749 205 C00116 753 glyceric acid 377001 189 C00258 439194 glutamine 599904 156 C00064 5961 glutamic acid 528717 246 C00025 33032 glucuronic acid 666401 333 C00191 94715 glucose-6-phosphate 806065 387 C00092 5958 glucose 650726 160 C00031 107526 gluconic acid 693140 333 C00257 10690 gamma-tocopherol 1026222 223 C02483 92729 galactose-6-phosphate 817783 387 C00446 99058 fumaric acid 390853 245 C00122 444972 fucose+ rhamnose 577861 117 C01018 94270 fucose 584612 117 C01019 94270 fructose-6-phosphate 804605 315 C00085 69507 fructose 1 phosphate 800708 387 C01094 65246 fructose 644460 217 C00095 5984 FAD 585516 246 C00016 643975 ethanolamine 344330 174 ethanol phosphate NIST 316988 211 erythronic acid lactone 407645 147 n/a 5325915 erythronic acid 512521 218 n/a 2781043 erythritol 471274 205 C00503 222285 dodecanol 508488 243 C02277 8193 dodecane 247379 98 C08374 8182 dihydrosphingosine 873228 204 C00836 91486 dihydroabietic acid 849610 239 n/a 227277 digalacturonic acid 956026 233 6857565 cytidine-5-monophosphate NIST 975265 169 C00055 6131 cytidine-5'-diphosphate 861380 217 C00112 290 cystine 804143 218 C00491 67678 cysteine-glycine 715639 220 C01419 439498 cysteine 501345 220 C00097 594 creatinine 502434 115 C00791 588 conduritol beta epoxide 704838 318 citrulline 622308 157 C00327 9750 citric acid 616681 273 C00158 311 cholesterol 1075918 129 C00187 5997 cellobiotol 956355 204 n/a 160514 caprylic acid 343899 201 C06423 379 capric acid 451122 117 C01571 2969 biuret 571672 171 C06555 7913 beta-alanine 431950 248 C00099 239 benzoic acid 338714 179 C00180 243 behenic acid 919675 117 C08281 8215 azelaic acid 610175 317 C08261 2266 aspartic acid 480295 232 asparagine 554276 116 C00152 236 ascorbic acid 672508 332 C00072 5785 arachidonic acid 835751 91 n/a 5312542 arachidic acid 856203 117 C06425 10467 arabitol 572600 307 C01904 94154 arabinose 546892 217 C00259 229 aminomalonic acid 455266 218 C00872 100714 alpha ketoglutaric acid 507734 198 C00026 51 allantoic acid 723133 100 C00499 203 alanine 246015 116 C00041 5950 adipic acid 475399 111 C06104 196 adenosine-5-phosphate 1038945 169 C00020 6083 adenosine 917818 236 C00212 60961 adenine 646247 264 C00147 190 acetophenone NIST 238719 105 C07113 7410 5-methoxytryptamine 863982 174 C05659 1833 5-hydroxynorvaline NIST 494838 142 n/a 95562 5'-deoxy-5'-methylthioadenosine 967673 236 C00170 439176 5-aminovaleric acid 536304 174 C00431 138 5,6-dihydrouracil 469713 243 C00429 649 4-hydroxyproline 481319 140 C01015 825 4-hydroxybutyric acid 325197 233 C00989 10413 3-phosphoglycerate 609618 299 C00197 724 3-phenyllactic acid 516416 193 C05607 3848 3-hydroxybutanoic acid 278651 191 C01089 92135 3-aminoisobutyric acid 452732 174 C05145 64956 2-phenylpropanol NIST 319992 193 n/a 447661 2-monopalmitin 889972 218 n/a 123409 2-monoolein 942197 129 C02112 5319879 2-ketoisocaproic acid 310629 200 C00233 70 2-hydroxyglutaric acid 507692 129 C02630 43 2-hydroxybutanoic acid 257844 131 C05984 94318 2-aminoadipic acid 572700 260 C00956 469 238267 trisaccharide 1122259 361 1-monostearin 959625 399 D01947 24699 1-monopalmitin 901207 371 n/a 14900 1-hexadecanol 679722 299 C00823 2682 1,5-anhydroglucitol 634023 217 C07326 64960 METABOLITES_END #END