#METABOLOMICS WORKBENCH DovileAnderson_20231217_010601 DATATRACK_ID:4531 STUDY_ID:ST003024 ANALYSIS_ID:AN004959 PROJECT_ID:PR001879 VERSION 1 CREATED_ON December 20, 2023, 2:18 pm #PROJECT PR:PROJECT_TITLE Identifying and mathematically modeling the time-course of extracellular PR:PROJECT_TITLE metabolic markers associated with resistance to ceftolozane/tazobactam in PR:PROJECT_TITLE Pseudomonas aeruginosa PR:PROJECT_TYPE Biomedical research PR:PROJECT_SUMMARY Extracellular bacterial metabolites have potential as markers of bacterial PR:PROJECT_SUMMARY growth and resistance emergence, but have not been evaluated in dynamic in vitro PR:PROJECT_SUMMARY studies. We investigated the dynamic metabolomic footprint of a PR:PROJECT_SUMMARY multidrug-resistant hypermutable Pseudomonas aeruginosa isolate exposed to PR:PROJECT_SUMMARY ceftolozane/tazobactam as continuous infusion (4.5g/day, 9g/day) in a PR:PROJECT_SUMMARY hollow-fiber infection model over 7-9 days in biological replicates (n=5). PR:PROJECT_SUMMARY Bacterial samples were collected at 0, 7, 23, 47, 71, 95, 143, 167, 191 and PR:PROJECT_SUMMARY 215h, the supernatant quenched and extracellular metabolites extracted. PR:PROJECT_SUMMARY Metabolites were analyzed via untargeted metabolomics, including hierarchical PR:PROJECT_SUMMARY clustering and correlation with quantified total and resistant bacterial PR:PROJECT_SUMMARY populations. The time-courses of five metabolites were mathematically modeled. PR:PROJECT_SUMMARY These five (of 1921 detected) metabolites were from enriched pathways (arginine PR:PROJECT_SUMMARY and central carbon metabolism). Absorbed L-arginine and secreted L-ornithine PR:PROJECT_SUMMARY were highly correlated with the total bacterial population (r -0.79 and 0.82 PR:PROJECT_SUMMARY respectively, p<0.0001). Ribose-5-phosphate, sedoheptulose-7-phosphate and PR:PROJECT_SUMMARY trehalose-6-phosphate correlated with the resistant subpopulation (0.64, 0.64 PR:PROJECT_SUMMARY and 0.67, respectively, p<0.0001), and were likely secreted due to resistant PR:PROJECT_SUMMARY growth overcoming oxidative and osmotic stress induced by PR:PROJECT_SUMMARY ceftolozane/tazobactam. Using PK/PD-based transduction models, these metabolites PR:PROJECT_SUMMARY were successfully modeled based on the total or resistant bacterial populations. PR:PROJECT_SUMMARY The models well described the abundance of each metabolite across the differing PR:PROJECT_SUMMARY time-course profiles of biological replicates, based on bacterial killing and, PR:PROJECT_SUMMARY importantly, resistant regrowth. These proof-of-concept studies suggest further PR:PROJECT_SUMMARY exploration is warranted to determine the generalizability of these findings. PR:PROJECT_SUMMARY The metabolites modeled in this work are not exclusive to bacterial cells. PR:PROJECT_SUMMARY Future studies may use this approach to identify bacteria-specific metabolites PR:PROJECT_SUMMARY correlating with resistance, which would ultimately be extremely useful for PR:PROJECT_SUMMARY clinical translation. PR:INSTITUTE Monash Institute of Pharmaceutical Sciences PR:DEPARTMENT Monash Institute of Pharmaceutical Sciences PR:LABORATORY Cornelia Landersdorfer PR:LAST_NAME Landersdorfer PR:FIRST_NAME Cornelia PR:ADDRESS 399 Royal Pd PR:EMAIL dovile.anderson@monash.edu PR:PHONE 0448671141 PR:PUBLICATIONS Identifying and mathematically modeling the time-course of extracellular PR:PUBLICATIONS metabolic markers associated with resistance to ceftolozane/tazobactam in PR:PUBLICATIONS Pseudomonas aeruginosa PR:CONTRIBUTORS Jessica R. Tait, Dovile Anderson, Roger L. Nation, Darren J. Creek, Cornelia B. PR:CONTRIBUTORS Landersdorfer #STUDY ST:STUDY_TITLE Identifying and mathematically modeling the time-course of extracellular ST:STUDY_TITLE metabolic markers associated with resistance to ceftolozane/tazobactam in ST:STUDY_TITLE Pseudomonas aeruginosa - Part 1 ST:STUDY_SUMMARY Extracellular bacterial metabolites have potential as markers of bacterial ST:STUDY_SUMMARY growth and resistance emergence, but have not been evaluated in dynamic in vitro ST:STUDY_SUMMARY studies. We investigated the dynamic metabolomic footprint of a ST:STUDY_SUMMARY multidrug-resistant hypermutable Pseudomonas aeruginosa isolate exposed to ST:STUDY_SUMMARY ceftolozane/tazobactam as continuous infusion (4.5g/day, 9g/day) in a ST:STUDY_SUMMARY hollow-fiber infection model over 7-9 days in biological replicates (n=5). ST:STUDY_SUMMARY Bacterial samples were collected at 0, 7, 23, 47, 71, 95, 143, 167, 191 and ST:STUDY_SUMMARY 215h, the supernatant quenched and extracellular metabolites extracted. ST:STUDY_SUMMARY Metabolites were analyzed via untargeted metabolomics, including hierarchical ST:STUDY_SUMMARY clustering and correlation with quantified total and resistant bacterial ST:STUDY_SUMMARY populations. The time-courses of five metabolites were mathematically modeled. ST:STUDY_SUMMARY These five (of 1921 detected) metabolites were from enriched pathways (arginine ST:STUDY_SUMMARY and central carbon metabolism). Absorbed L-arginine and secreted L-ornithine ST:STUDY_SUMMARY were highly correlated with the total bacterial population (r -0.79 and 0.82 ST:STUDY_SUMMARY respectively, p<0.0001). Ribose-5-phosphate, sedoheptulose-7-phosphate and ST:STUDY_SUMMARY trehalose-6-phosphate correlated with the resistant subpopulation (0.64, 0.64 ST:STUDY_SUMMARY and 0.67, respectively, p<0.0001), and were likely secreted due to resistant ST:STUDY_SUMMARY growth overcoming oxidative and osmotic stress induced by ST:STUDY_SUMMARY ceftolozane/tazobactam. Using PK/PD-based transduction models, these metabolites ST:STUDY_SUMMARY were successfully modeled based on the total or resistant bacterial populations. ST:STUDY_SUMMARY The models well described the abundance of each metabolite across the differing ST:STUDY_SUMMARY time-course profiles of biological replicates, based on bacterial killing and, ST:STUDY_SUMMARY importantly, resistant regrowth. These proof-of-concept studies suggest further ST:STUDY_SUMMARY exploration is warranted to determine the generalizability of these findings. ST:STUDY_SUMMARY The metabolites modeled in this work are not exclusive to bacterial cells. ST:STUDY_SUMMARY Future studies may use this approach to identify bacteria-specific metabolites ST:STUDY_SUMMARY correlating with resistance, which would ultimately be extremely useful for ST:STUDY_SUMMARY clinical translation. ST:INSTITUTE Monash Institute of Pharmaceutical Sciences ST:DEPARTMENT Monash Institute of Pharmaceutical Sciences ST:LABORATORY Cornelia Landersdorfer ST:LAST_NAME Landersdorfer ST:FIRST_NAME Cornelia ST:ADDRESS 399 Royal Pd ST:EMAIL dovile.anderson@monash.edu ST:NUM_GROUPS 6 groups with time points ST:TOTAL_SUBJECTS NA ST:NUM_MALES NA ST:NUM_FEMALES NA ST:PUBLICATIONS Identifying and mathematically modeling the time-course of extracellular ST:PUBLICATIONS metabolic markers associated with resistance to ceftolozane/tazobactam in ST:PUBLICATIONS Pseudomonas aeruginosa ST:STUDY_TYPE Biomedical research ST:PHONE 0448671141 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Pseudomonas aeruginosa SU:TAXONOMY_ID 287 SU:GENOTYPE_STRAIN CW41 SU:AGE_OR_AGE_RANGE NA SU:WEIGHT_OR_WEIGHT_RANGE NA SU:HEIGHT_OR_HEIGHT_RANGE NA SU:GENDER Not applicable SU:CELL_STRAIN_DETAILS hypermutable clinical isolate #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Blank_1 treatment:Extraction blank RAW_FILE_NAME=Blank_1 SUBJECT_SAMPLE_FACTORS - Blank_10 treatment:Extraction blank RAW_FILE_NAME=Blank_10 SUBJECT_SAMPLE_FACTORS - Blank_11 treatment:Extraction blank RAW_FILE_NAME=Blank_11 SUBJECT_SAMPLE_FACTORS - Blank_12 treatment:Extraction blank RAW_FILE_NAME=Blank_12 SUBJECT_SAMPLE_FACTORS - Blank_2 treatment:Extraction blank RAW_FILE_NAME=Blank_2 SUBJECT_SAMPLE_FACTORS - Blank_3 treatment:Extraction blank RAW_FILE_NAME=Blank_3 SUBJECT_SAMPLE_FACTORS - Blank_4 treatment:Extraction blank RAW_FILE_NAME=Blank_4 SUBJECT_SAMPLE_FACTORS - Blank_5 treatment:Extraction blank RAW_FILE_NAME=Blank_5 SUBJECT_SAMPLE_FACTORS - Blank_6 treatment:Extraction blank RAW_FILE_NAME=Blank_6 SUBJECT_SAMPLE_FACTORS - Blank_7 treatment:Extraction blank RAW_FILE_NAME=Blank_7 SUBJECT_SAMPLE_FACTORS - Blank_8 treatment:Extraction blank RAW_FILE_NAME=Blank_8 SUBJECT_SAMPLE_FACTORS - Blank_9 treatment:Extraction blank RAW_FILE_NAME=Blank_9 SUBJECT_SAMPLE_FACTORS - BR_Cefto3g_000_1 treatment:BR_Cefto3g_0h RAW_FILE_NAME=BR_Cefto3g_000_1 SUBJECT_SAMPLE_FACTORS - BR_Cefto3g_000_2 treatment:BR_Cefto3g_0h RAW_FILE_NAME=BR_Cefto3g_000_2 SUBJECT_SAMPLE_FACTORS - BR_Cefto3g_000_3 treatment:BR_Cefto3g_0h RAW_FILE_NAME=BR_Cefto3g_000_3 SUBJECT_SAMPLE_FACTORS - BR_Cefto3g_047_1 treatment:BR_Cefto3g_47h RAW_FILE_NAME=BR_Cefto3g_047_1 SUBJECT_SAMPLE_FACTORS - BR_Cefto3g_047_2 treatment:BR_Cefto3g_47h RAW_FILE_NAME=BR_Cefto3g_047_2 SUBJECT_SAMPLE_FACTORS - BR_Cefto3g_047_3 treatment:BR_Cefto3g_47h RAW_FILE_NAME=BR_Cefto3g_047_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_215_1 treatment:M_Cefto3g_215h RAW_FILE_NAME=M_Cefto3g_215_1 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_215_2 treatment:M_Cefto3g_215h RAW_FILE_NAME=M_Cefto3g_215_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_215_3 treatment:M_Cefto3g_215h RAW_FILE_NAME=M_Cefto3g_215_3 SUBJECT_SAMPLE_FACTORS - BR_Cefto6g_000_1 treatment:BR_Cefto6g_0h RAW_FILE_NAME=BR_Cefto6g_000_1 SUBJECT_SAMPLE_FACTORS - BR_Cefto6g_000_2 treatment:BR_Cefto6g_0h RAW_FILE_NAME=BR_Cefto6g_000_2 SUBJECT_SAMPLE_FACTORS - BR_Cefto6g_000_3 treatment:BR_Cefto6g_0h RAW_FILE_NAME=BR_Cefto6g_000_3 SUBJECT_SAMPLE_FACTORS - BR_Cefto6g_047_1 treatment:BR_Cefto6g_47h RAW_FILE_NAME=BR_Cefto6g_047_1 SUBJECT_SAMPLE_FACTORS - BR_Cefto6g_047_2 treatment:BR_Cefto6g_47h RAW_FILE_NAME=BR_Cefto6g_047_2 SUBJECT_SAMPLE_FACTORS - BR_Cefto6g_047_3 treatment:BR_Cefto6g_47h RAW_FILE_NAME=BR_Cefto6g_047_3 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_215_1 treatment:M_Cefto6g_215h RAW_FILE_NAME=M_Cefto6g_215_1 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_215_2 treatment:M_Cefto6g_215h RAW_FILE_NAME=M_Cefto6g_215_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_215_3 treatment:M_Cefto6g_215h RAW_FILE_NAME=M_Cefto6g_215_3 SUBJECT_SAMPLE_FACTORS - BR_Control_000_1 treatment:BR_Control_0h RAW_FILE_NAME=BR_Control_000_1 SUBJECT_SAMPLE_FACTORS - BR_Control_000_2 treatment:BR_Control_0h RAW_FILE_NAME=BR_Control_000_2 SUBJECT_SAMPLE_FACTORS - BR_Control_000_3 treatment:BR_Control_0h RAW_FILE_NAME=BR_Control_000_3 SUBJECT_SAMPLE_FACTORS - BR_Control_047_1 treatment:BR_Control_47h RAW_FILE_NAME=BR_Control_047_1 SUBJECT_SAMPLE_FACTORS - BR_Control_047_2 treatment:BR_Control_47h RAW_FILE_NAME=BR_Control_047_2 SUBJECT_SAMPLE_FACTORS - BR_Control_047_3 treatment:BR_Control_47h RAW_FILE_NAME=BR_Control_047_3 SUBJECT_SAMPLE_FACTORS - M_Control_215_1 treatment:M_Control_215h RAW_FILE_NAME=M_Control_215_1 SUBJECT_SAMPLE_FACTORS - M_Control_215_2 treatment:M_Control_215h RAW_FILE_NAME=M_Control_215_2 SUBJECT_SAMPLE_FACTORS - M_Control_215_3 treatment:M_Control_215h RAW_FILE_NAME=M_Control_215_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_000_1 treatment:M_Cefto3g_0h RAW_FILE_NAME=M_Cefto3g_000_1 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_000_2 treatment:M_Cefto3g_0h RAW_FILE_NAME=M_Cefto3g_000_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_000_3 treatment:M_Cefto3g_0h RAW_FILE_NAME=M_Cefto3g_000_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_007_1 treatment:M_Cefto3g_7h RAW_FILE_NAME=M_Cefto3g_007_1 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_007_2 treatment:M_Cefto3g_7h RAW_FILE_NAME=M_Cefto3g_007_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_007_3 treatment:M_Cefto3g_7h RAW_FILE_NAME=M_Cefto3g_007_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_023_1 treatment:M_Cefto3g_23h RAW_FILE_NAME=M_Cefto3g_023_1 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_023_2 treatment:M_Cefto3g_23h RAW_FILE_NAME=M_Cefto3g_023_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_023_3 treatment:M_Cefto3g_23h RAW_FILE_NAME=M_Cefto3g_023_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_047_1 treatment:M_Cefto3g_47h RAW_FILE_NAME=M_Cefto3g_047_1 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_047_2 treatment:M_Cefto3g_47h RAW_FILE_NAME=M_Cefto3g_047_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_047_3 treatment:M_Cefto3g_47h RAW_FILE_NAME=M_Cefto3g_047_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_071_1 treatment:M_Cefto3g_71h RAW_FILE_NAME=M_Cefto3g_071_1 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_071_2 treatment:M_Cefto3g_71h RAW_FILE_NAME=M_Cefto3g_071_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_071_3 treatment:M_Cefto3g_71h RAW_FILE_NAME=M_Cefto3g_071_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_095_1 treatment:M_Cefto3g_95h RAW_FILE_NAME=M_Cefto3g_095_1 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_095_2 treatment:M_Cefto3g_95h RAW_FILE_NAME=M_Cefto3g_095_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_095_3 treatment:M_Cefto3g_95h RAW_FILE_NAME=M_Cefto3g_095_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_143_1 treatment:M_Cefto3g_143h RAW_FILE_NAME=M_Cefto3g_143_1 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_143_2 treatment:M_Cefto3g_143h RAW_FILE_NAME=M_Cefto3g_143_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_143_3 treatment:M_Cefto3g_143h RAW_FILE_NAME=M_Cefto3g_143_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_167_1 treatment:M_Cefto3g_167h RAW_FILE_NAME=M_Cefto3g_167_1 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_167_2 treatment:M_Cefto3g_167h RAW_FILE_NAME=M_Cefto3g_167_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_167_3 treatment:M_Cefto3g_167h RAW_FILE_NAME=M_Cefto3g_167_3 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_191_2 treatment:M_Cefto3g_191h RAW_FILE_NAME=M_Cefto3g_191_2 SUBJECT_SAMPLE_FACTORS - M_Cefto3g_191_3 treatment:M_Cefto3g_191h RAW_FILE_NAME=M_Cefto3g_191_3 SUBJECT_SAMPLE_FACTORS - BR_Cefto3g_215_1 treatment:BR_Cefto3g_215h RAW_FILE_NAME=BR_Cefto3g_215_1 SUBJECT_SAMPLE_FACTORS - BR_Cefto3g_215_2 treatment:BR_Cefto3g_215h RAW_FILE_NAME=BR_Cefto3g_215_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_007_1 treatment:M_Cefto6g_7h RAW_FILE_NAME=M_Cefto6g_007_1 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_007_2 treatment:M_Cefto6g_7h RAW_FILE_NAME=M_Cefto6g_007_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_007_3 treatment:M_Cefto6g_7h RAW_FILE_NAME=M_Cefto6g_007_3 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_023_1 treatment:M_Cefto6g_23h RAW_FILE_NAME=M_Cefto6g_023_1 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_023_2 treatment:M_Cefto6g_23h RAW_FILE_NAME=M_Cefto6g_023_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_023_3 treatment:M_Cefto6g_23h RAW_FILE_NAME=M_Cefto6g_023_3 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_047_1 treatment:M_Cefto6g_47h RAW_FILE_NAME=M_Cefto6g_047_1 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_047_2 treatment:M_Cefto6g_47h RAW_FILE_NAME=M_Cefto6g_047_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_047_3 treatment:M_Cefto6g_47h RAW_FILE_NAME=M_Cefto6g_047_3 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_071_1 treatment:M_Cefto6g_71h RAW_FILE_NAME=M_Cefto6g_071_1 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_071_2 treatment:M_Cefto6g_71h RAW_FILE_NAME=M_Cefto6g_071_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_071_3 treatment:M_Cefto6g_71h RAW_FILE_NAME=M_Cefto6g_071_3 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_095_1 treatment:M_Cefto6g_95h RAW_FILE_NAME=M_Cefto6g_095_1 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_095_2 treatment:M_Cefto6g_95h RAW_FILE_NAME=M_Cefto6g_095_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_095_3 treatment:M_Cefto6g_95h RAW_FILE_NAME=M_Cefto6g_095_3 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_143_1 treatment:M_Cefto6g_143h RAW_FILE_NAME=M_Cefto6g_143_1 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_143_2 treatment:M_Cefto6g_143h RAW_FILE_NAME=M_Cefto6g_143_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_143_3 treatment:M_Cefto6g_143h RAW_FILE_NAME=M_Cefto6g_143_3 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_167_1 treatment:M_Cefto6g_167h RAW_FILE_NAME=M_Cefto6g_167_1 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_167_2 treatment:M_Cefto6g_167h RAW_FILE_NAME=M_Cefto6g_167_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_167_3 treatment:M_Cefto6g_167h RAW_FILE_NAME=M_Cefto6g_167_3 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_191_2 treatment:M_Cefto6g_191h RAW_FILE_NAME=M_Cefto6g_191_2 SUBJECT_SAMPLE_FACTORS - M_Cefto6g_191_3 treatment:M_Cefto6g_191h RAW_FILE_NAME=M_Cefto6g_191_3 SUBJECT_SAMPLE_FACTORS - BR_Cefto6g_215_1 treatment:BR_Cefto6g_215h RAW_FILE_NAME=BR_Cefto6g_215_1 SUBJECT_SAMPLE_FACTORS - BR_Cefto6g_215_2 treatment:BR_Cefto6g_215h RAW_FILE_NAME=BR_Cefto6g_215_2 SUBJECT_SAMPLE_FACTORS - M_Control_000_1 treatment:M_Control_0h RAW_FILE_NAME=M_Control_000_1 SUBJECT_SAMPLE_FACTORS - M_Control_000_2 treatment:M_Control_0h RAW_FILE_NAME=M_Control_000_2 SUBJECT_SAMPLE_FACTORS - M_Control_000_3 treatment:M_Control_0h RAW_FILE_NAME=M_Control_000_3 SUBJECT_SAMPLE_FACTORS - M_Control_007_1 treatment:M_Control_7h RAW_FILE_NAME=M_Control_007_1 SUBJECT_SAMPLE_FACTORS - M_Control_007_2 treatment:M_Control_7h RAW_FILE_NAME=M_Control_007_2 SUBJECT_SAMPLE_FACTORS - M_Control_007_3 treatment:M_Control_7h RAW_FILE_NAME=M_Control_007_3 SUBJECT_SAMPLE_FACTORS - M_Control_023_1 treatment:M_Control_23h RAW_FILE_NAME=M_Control_023_1 SUBJECT_SAMPLE_FACTORS - M_Control_023_2 treatment:M_Control_23h RAW_FILE_NAME=M_Control_023_2 SUBJECT_SAMPLE_FACTORS - M_Control_023_3 treatment:M_Control_23h RAW_FILE_NAME=M_Control_023_3 SUBJECT_SAMPLE_FACTORS - M_Control_047_1 treatment:M_Control_47h RAW_FILE_NAME=M_Control_047_1 SUBJECT_SAMPLE_FACTORS - M_Control_047_2 treatment:M_Control_47h RAW_FILE_NAME=M_Control_047_2 SUBJECT_SAMPLE_FACTORS - M_Control_047_3 treatment:M_Control_47h RAW_FILE_NAME=M_Control_047_3 SUBJECT_SAMPLE_FACTORS - M_Control_071_1 treatment:M_Control_71h RAW_FILE_NAME=M_Control_071_1 SUBJECT_SAMPLE_FACTORS - M_Control_071_2 treatment:M_Control_71h RAW_FILE_NAME=M_Control_071_2 SUBJECT_SAMPLE_FACTORS - M_Control_071_3 treatment:M_Control_71h RAW_FILE_NAME=M_Control_071_3 SUBJECT_SAMPLE_FACTORS - M_Control_095_1 treatment:M_Control_95h RAW_FILE_NAME=M_Control_095_1 SUBJECT_SAMPLE_FACTORS - M_Control_095_2 treatment:M_Control_95h RAW_FILE_NAME=M_Control_095_2 SUBJECT_SAMPLE_FACTORS - M_Control_095_3 treatment:M_Control_95h RAW_FILE_NAME=M_Control_095_3 SUBJECT_SAMPLE_FACTORS - M_Control_143_1 treatment:M_Control_143h RAW_FILE_NAME=M_Control_143_1 SUBJECT_SAMPLE_FACTORS - M_Control_143_2 treatment:M_Control_143h RAW_FILE_NAME=M_Control_143_2 SUBJECT_SAMPLE_FACTORS - M_Control_143_3 treatment:M_Control_143h RAW_FILE_NAME=M_Control_143_3 SUBJECT_SAMPLE_FACTORS - M_Control_167_1 treatment:M_Control_167h RAW_FILE_NAME=M_Control_167_1 SUBJECT_SAMPLE_FACTORS - M_Control_167_2 treatment:M_Control_167h RAW_FILE_NAME=M_Control_167_2 SUBJECT_SAMPLE_FACTORS - M_Control_167_3 treatment:M_Control_167h RAW_FILE_NAME=M_Control_167_3 SUBJECT_SAMPLE_FACTORS - M_Control_191_3 treatment:M_Control_191h RAW_FILE_NAME=M_Control_191_3 SUBJECT_SAMPLE_FACTORS - BR_Control_215_1 treatment:BR_Control_215h RAW_FILE_NAME=BR_Control_215_1 SUBJECT_SAMPLE_FACTORS - BR_Control_215_2 treatment:BR_Control_215h RAW_FILE_NAME=BR_Control_215_2 SUBJECT_SAMPLE_FACTORS - M_ControlWS_000_1 treatment:M_ControlWS_0h RAW_FILE_NAME=M_ControlWS_000_1 SUBJECT_SAMPLE_FACTORS - M_ControlWS_000_2 treatment:M_ControlWS_0h RAW_FILE_NAME=M_ControlWS_000_2 SUBJECT_SAMPLE_FACTORS - M_ControlWS_000_3 treatment:M_ControlWS_0h RAW_FILE_NAME=M_ControlWS_000_3 SUBJECT_SAMPLE_FACTORS - QC_1 treatment:Pooled_QC RAW_FILE_NAME=QC_1 SUBJECT_SAMPLE_FACTORS - QC_10 treatment:Pooled_QC RAW_FILE_NAME=QC_10 SUBJECT_SAMPLE_FACTORS - QC_11 treatment:Pooled_QC RAW_FILE_NAME=QC_11 SUBJECT_SAMPLE_FACTORS - QC_12 treatment:Pooled_QC RAW_FILE_NAME=QC_12 SUBJECT_SAMPLE_FACTORS - QC_2 treatment:Pooled_QC RAW_FILE_NAME=QC_2 SUBJECT_SAMPLE_FACTORS - QC_3 treatment:Pooled_QC RAW_FILE_NAME=QC_3 SUBJECT_SAMPLE_FACTORS - QC_4 treatment:Pooled_QC RAW_FILE_NAME=QC_4 SUBJECT_SAMPLE_FACTORS - QC_5 treatment:Pooled_QC RAW_FILE_NAME=QC_5 SUBJECT_SAMPLE_FACTORS - QC_6 treatment:Pooled_QC RAW_FILE_NAME=QC_6 SUBJECT_SAMPLE_FACTORS - QC_7 treatment:Pooled_QC RAW_FILE_NAME=QC_7 SUBJECT_SAMPLE_FACTORS - QC_8 treatment:Pooled_QC RAW_FILE_NAME=QC_8 SUBJECT_SAMPLE_FACTORS - QC_9 treatment:Pooled_QC RAW_FILE_NAME=QC_9 #COLLECTION CO:COLLECTION_SUMMARY For metabolomic footprint analysis, the supernatant from centrifuged bacterial CO:COLLECTION_SUMMARY samples was collected. These bacterial samples were obtained from the CO:COLLECTION_SUMMARY hollow-fiber cartridges for all untreated control and treated arms for each of CO:COLLECTION_SUMMARY the five biological replicates at 7, 23, 47, 71, 143, and 167 h. Additional CO:COLLECTION_SUMMARY bacterial samples were collected from the cartridges at 0 and 215 h for CO:COLLECTION_SUMMARY replicates 3 to 5. Matrix blank samples (of CAMHB not containing any bacteria) CO:COLLECTION_SUMMARY were collected from the diluent media bottles every 48 h for all untreated CO:COLLECTION_SUMMARY control and treated arms. CO:SAMPLE_TYPE Bacterial cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Ceftolozane-tazobactam was administered to simulate steady-state concentrations TR:TREATMENT_SUMMARY of ceftolozane predicted to occur in the epithelial lining fluid of the lung in TR:TREATMENT_SUMMARY patients with CF, following daily doses of 3 g/1.5 g and 6 g/3 g via continuous TR:TREATMENT_SUMMARY infusion (10.6 and 21.3 mg/L, respectively) (21-23). Total bacterial populations TR:TREATMENT_SUMMARY were quantified on antibiotic-free CAMHA, and resistant subpopulations on CAMHA TR:TREATMENT_SUMMARY containing ceftolozane-tazobactam (12 and 20 mg/L). TR:TREATMENT continuous infusion TR:TREATMENT_COMPOUND Ceftolozane-tazobactam TR:TREATMENT_DOSE 3 g and 6 g TR:TREATMENT_DOSEVOLUME 10.6 and 21.3 mg/L #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Each sample (25 µL) was added to 100 µL of pre-chilled methanol containing the SP:SAMPLEPREP_SUMMARY internal standards (CHAPS, CAPS, TRIS and PIPES) at 1 µM. This mixture was SP:SAMPLEPREP_SUMMARY vortexed, and subsequently centrifuged at 14800 x g and 4°C for 10 min. The SP:SAMPLEPREP_SUMMARY final supernatant samples containing the extracted extracellular metabolites SP:SAMPLEPREP_SUMMARY were stored at -80°C until LC-MS analysis was performed. SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC chromatography at ph9, biological replicates 3-5 CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um) CH:SOLVENT_A 20 mM ammonium carbonate CH:SOLVENT_B acetonitrile CH:FLOW_GRADIENT 0 min - 80%B, 15 min - 50%B, 18 min - 5%B, 21 min - 5%B, 24 min - 80%B, 32 min - CH:FLOW_GRADIENT 80%B CH:FLOW_RATE 0.3 ml/min CH:COLUMN_TEMPERATURE 25 C CH:METHODS_FILENAME Metabolomics_pHILIC_Parkville_v1.meth CH:COLUMN_PRESSURE 60 bar at starting conditions. 180 bar at %A CH:INJECTION_TEMPERATURE 4 C CH:SAMPLE_INJECTION 10 uL CH:ANALYTICAL_TIME 32 min CH:CAPILLARY_VOLTAGE 4 kV CH:WASHING_BUFFER syringe wash 50% IPA CH:SAMPLE_LOOP_SIZE 25 uL CH:SAMPLE_SYRINGE_SIZE 25 uL CH:RANDOMIZATION_ORDER yes #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Monash Proteomics and Metabolomics Platform AN:OPERATOR_NAME Dovile Anderson AN:DETECTOR_TYPE Full scan AN:SOFTWARE_VERSION XCalibur 4.6 AN:ACQUISITION_DATE 29/10/2021 AN:ANALYSIS_PROTOCOL_FILE PQMS3-MBPF-WIN-0501 LCMS data acquisition for untargeted metabolomics AN:ANALYSIS_PROTOCOL_FILE analysis.pdf AN:ACQUISITION_PARAMETERS_FILE Metabolomics_pHILIC_Parkville_v1.pdf AN:DATA_FORMAT .RAW #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Full scan LCMS data acquired using polarity switching. raw data processed using MS:MS_COMMENTS IDEOM workflow ( 10.1007/978-1-0716-0239-3_21). MS:CAPILLARY_TEMPERATURE 300 C MS:CAPILLARY_VOLTAGE 3.5 kV MS:COLLISION_ENERGY NA MS:COLLISION_GAS NA MS:DRY_GAS_FLOW 50 MS:DRY_GAS_TEMP 120 MS:ION_SOURCE_TEMPERATURE 120 C MS:IONIZATION ESI MS:MASS_ACCURACY 3 ppm MS:PRECURSOR_TYPE [M-H]- MS:SOURCE_TEMPERATURE 300 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples Blank_1 Blank_10 Blank_11 Blank_12 Blank_2 Blank_3 Blank_4 Blank_5 Blank_6 Blank_7 Blank_8 Blank_9 BR_Cefto3g_000_1 BR_Cefto3g_000_2 BR_Cefto3g_000_3 BR_Cefto3g_047_1 BR_Cefto3g_047_2 BR_Cefto3g_047_3 M_Cefto3g_215_1 M_Cefto3g_215_2 BR_Cefto6g_000_1 BR_Cefto6g_000_2 BR_Cefto6g_000_3 BR_Cefto6g_047_1 BR_Cefto6g_047_2 BR_Cefto6g_047_3 M_Cefto6g_215_1 M_Cefto6g_215_2 BR_Control_000_1 BR_Control_000_2 BR_Control_000_3 BR_Control_047_1 BR_Control_047_2 BR_Control_047_3 BR_Control_215_1 M_Control_215_1 M_Control_215_2 M_Control_215_3 M_Cefto3g_000_1 M_Cefto3g_000_2 M_Cefto3g_000_3 M_Cefto3g_007_1 M_Cefto3g_007_2 M_Cefto3g_007_3 M_Cefto3g_023_1 M_Cefto3g_023_2 M_Cefto3g_023_3 M_Cefto3g_047_1 M_Cefto3g_047_2 M_Cefto3g_047_3 M_Cefto3g_071_1 M_Cefto3g_071_2 M_Cefto3g_071_3 M_Cefto3g_095_1 M_Cefto3g_095_2 M_Cefto3g_095_3 M_Cefto3g_143_1 M_Cefto3g_143_2 M_Cefto3g_143_3 M_Cefto3g_167_1 M_Cefto3g_167_2 M_Cefto3g_167_3 M_Cefto3g_191_2 M_Cefto3g_191_3 BR_Cefto3g_215_1 BR_Cefto3g_215_2 M_Cefto6g_007_1 M_Cefto6g_007_2 M_Cefto6g_007_3 M_Cefto6g_023_1 M_Cefto6g_023_2 M_Cefto6g_023_3 M_Cefto6g_047_1 M_Cefto6g_047_2 M_Cefto6g_047_3 M_Cefto6g_071_1 M_Cefto6g_071_2 M_Cefto6g_071_3 M_Cefto6g_095_1 M_Cefto6g_095_2 M_Cefto6g_095_3 M_Cefto6g_143_1 M_Cefto6g_143_2 M_Cefto6g_143_3 M_Cefto6g_167_1 M_Cefto6g_167_2 M_Cefto6g_167_3 M_Cefto6g_191_2 M_Cefto6g_191_3 BR_Cefto6g_215_1 BR_Cefto6g_215_2 M_Control_000_1 M_Control_000_2 M_Control_000_3 M_Control_007_1 M_Control_007_2 M_Control_007_3 M_Control_023_1 M_Control_023_2 M_Control_023_3 M_Control_047_1 M_Control_047_2 M_Control_047_3 M_Control_071_1 M_Control_071_2 M_Control_071_3 M_Control_095_1 M_Control_095_2 M_Control_095_3 M_Control_143_1 M_Control_143_2 M_Control_143_3 M_Control_167_1 M_Control_167_2 M_Control_167_3 M_Control_191_3 BR_Control_215_1 BR_Control_215_2 M_ControlWS_000_1 M_ControlWS_000_2 M_ControlWS_000_3 QC_1 QC_10 QC_11 QC_12 QC_2 QC_3 QC_4 QC_5 QC_6 QC_7 QC_8 QC_9 Factors treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:BR_Cefto3g_0h treatment:BR_Cefto3g_0h treatment:BR_Cefto3g_0h treatment:BR_Cefto3g_47h treatment:BR_Cefto3g_47h treatment:BR_Cefto3g_47h treatment:M_Cefto3g_215h treatment:M_Cefto3g_215h treatment:BR_Cefto6g_0h treatment:BR_Cefto6g_0h treatment:BR_Cefto6g_0h treatment:BR_Cefto6g_47h treatment:BR_Cefto6g_47h treatment:BR_Cefto6g_47h treatment:M_Cefto6g_215h treatment:M_Cefto6g_215h treatment:BR_Control_0h treatment:BR_Control_0h treatment:BR_Control_0h treatment:BR_Control_47h treatment:BR_Control_47h treatment:BR_Control_47h treatment:BR_Control_215h treatment:M_Control_215h treatment:M_Control_215h treatment:M_Control_215h treatment:M_Cefto3g_0h treatment:M_Cefto3g_0h treatment:M_Cefto3g_0h treatment:M_Cefto3g_7h treatment:M_Cefto3g_7h treatment:M_Cefto3g_7h treatment:M_Cefto3g_23h treatment:M_Cefto3g_23h treatment:M_Cefto3g_23h treatment:M_Cefto3g_47h treatment:M_Cefto3g_47h treatment:M_Cefto3g_47h treatment:M_Cefto3g_71h treatment:M_Cefto3g_71h treatment:M_Cefto3g_71h treatment:M_Cefto3g_95h treatment:M_Cefto3g_95h treatment:M_Cefto3g_95h treatment:M_Cefto3g_143h treatment:M_Cefto3g_143h treatment:M_Cefto3g_143h treatment:M_Cefto3g_167h treatment:M_Cefto3g_167h treatment:M_Cefto3g_167h treatment:M_Cefto3g_191h treatment:M_Cefto3g_191h treatment:BR_Cefto3g_215h treatment:BR_Cefto3g_215h treatment:M_Cefto6g_7h treatment:M_Cefto6g_7h treatment:M_Cefto6g_7h treatment:M_Cefto6g_23h treatment:M_Cefto6g_23h treatment:M_Cefto6g_23h treatment:M_Cefto6g_47h treatment:M_Cefto6g_47h treatment:M_Cefto6g_47h treatment:M_Cefto6g_71h treatment:M_Cefto6g_71h treatment:M_Cefto6g_71h treatment:M_Cefto6g_95h treatment:M_Cefto6g_95h treatment:M_Cefto6g_95h treatment:M_Cefto6g_143h treatment:M_Cefto6g_143h treatment:M_Cefto6g_143h treatment:M_Cefto6g_167h treatment:M_Cefto6g_167h treatment:M_Cefto6g_167h treatment:M_Cefto6g_191h treatment:M_Cefto6g_191h treatment:BR_Cefto6g_215h treatment:BR_Cefto6g_215h treatment:M_Control_0h treatment:M_Control_0h treatment:M_Control_0h treatment:M_Control_7h treatment:M_Control_7h treatment:M_Control_7h treatment:M_Control_23h treatment:M_Control_23h treatment:M_Control_23h treatment:M_Control_47h treatment:M_Control_47h treatment:M_Control_47h treatment:M_Control_71h treatment:M_Control_71h treatment:M_Control_71h treatment:M_Control_95h treatment:M_Control_95h treatment:M_Control_95h treatment:M_Control_143h treatment:M_Control_143h treatment:M_Control_143h treatment:M_Control_167h treatment:M_Control_167h treatment:M_Control_167h treatment:M_Control_191h treatment:BR_Control_215h treatment:BR_Control_215h treatment:M_ControlWS_0h treatment:M_ControlWS_0h treatment:M_ControlWS_0h treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC treatment:Pooled_QC Glu/Thr/Ala/Asp 0 0 0 0 0 0 0 0 0 0 0 0 92868 89726 84014 90351 82158 60871 86224 97289 78730 73135 87372 87224 64272 88478 98710 82086 87821 84277 105354 94673 79416 73648 90651 91445 72632 76011 90430 75828 86574 96699 90256 69953 61455 73873 86389 79311 77937 84282 74387 87049 66491 86855 80616 74684 106944 88282 89566 94449 104739 85494 95848 91054 102641 76175 77780 75260 90040 83836 69293 77609 104310 93629 77412 93683 71042 82131 80209 76893 91069 78351 79625 90530 100828 85883 79660 89253 88954 92213 68890 83844 72972 79830 89157 76390 75018 85586 75154 85675 82995 82918 73401 73102 76807 72516 88556 102223 79865 91014 92488 83297 81915 91501 87383 86488 96465 71575 78325 67103 55961 112257 82863 81282 72155 72736 91438 78439 72630 86047 103560 93159 91801 3-oxo-isoapionate 0 0 0 0 0 0 0 0 0 0 0 0 0 113871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95382 0 0 0 0 0 0 0 0 0 0 0 0 97551 0 0 0 0 0 151181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141779 105475 84327 114943 103515 109229 93007 91767 112330 114477 108457 97754 Floxuridine 0 0 0 0 0 0 0 0 0 0 0 0 77866 70702 93802 80225 78606 68630 60855 86879 61882 71366 91618 79159 64995 77584 76961 69614 67833 68249 75824 77328 67726 93473 97461 89669 102418 78814 67973 67411 72875 71312 66982 74287 74019 67032 65200 84748 65718 62261 76941 62505 82774 69500 48278 90952 95735 90937 91733 107230 88382 82951 87203 77353 68266 79211 53909 81573 81739 69959 76445 83293 74584 69971 72025 62487 77080 94051 60313 76757 101175 74369 70325 97072 93543 74908 84565 80066 77930 71571 69596 58334 54993 57098 76532 77875 86048 64653 68688 80799 60143 56389 75315 66865 76060 102602 84917 74092 86023 80451 77544 91768 83782 84193 91119 95651 99027 66420 67801 81877 69481 152028 115795 98334 119228 114727 113858 111450 100447 120443 107910 114537 114368 (2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86882 136741 0 0 0 0 0 0 122844 131282 0 0 0 0 0 131874 109866 151835 145728 13996 0 0 0 10899 63568 50117 6131 38413 34318 0 129420 7467 112281 141036 14477 149368 137644 150888 24337 142378 146555 19296 139838 143676 131204 148213 0 0 35395 55541 42588 16237 56605 21939 0 8923 0 0 0 0 0 52199 0 145414 125192 0 20342 123662 0 127883 9419 0 0 0 0 0 86240 133610 112027 124911 129687 158901 134974 137854 142861 122493 136451 153970 146536 149312 155835 20366 144449 154554 136764 146665 159133 152047 0 0 13054 16587 20438 18295 115616 104564 106984 60698 111275 100138 113203 105655 117756 122600 117101 Maltoundecaose 0 0 0 0 0 0 0 0 0 0 0 0 166833 142944 117585 156746 125530 98564 77412 57393 155827 123119 137219 170736 154355 140657 131655 82660 155589 119665 133080 139393 130699 141612 51092 70503 82115 128634 153957 152821 138939 158013 126914 130313 137748 131318 126181 148344 137890 134459 135176 144007 127619 124973 90722 127761 119944 77050 51480 112009 47326 124958 51912 87278 183631 118020 146491 120933 126850 117898 144426 121431 132772 139407 127598 133353 125812 124635 179983 118400 137427 131892 108038 134819 110813 91251 101613 72789 132437 148710 122770 148471 129214 118678 146102 144447 135960 137692 122304 106386 125215 117538 151800 134726 128916 118071 129773 128060 107075 124242 121701 121106 95028 125825 97857 86198 161808 152930 131111 116929 131457 169441 135376 100398 117150 118747 140456 110997 108282 129153 124521 140886 163107 2,3-dihydroxybenzohydroxamoyl adenylate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142106 118536 0 0 0 0 0 0 113999 110715 0 0 0 0 0 120567 129952 114874 126042 0 0 0 0 29143 22004 11371 0 0 0 0 79958 0 107495 102436 0 104070 116315 136164 164985 113864 125530 186957 126556 124188 128398 119987 0 0 9765 15745 0 0 16133 0 0 0 0 0 0 0 0 24687 0 127045 75795 0 146035 95549 0 110225 0 0 0 0 0 0 111236 102890 73345 124041 97000 121054 122033 111577 118739 119717 116109 127363 137485 109275 132215 186894 117921 125491 106414 132012 128038 132482 0 0 0 0 0 132134 73783 62034 65339 72949 71215 60125 64234 70374 74747 81381 86051 1-carboxymalonamate 0 0 0 0 0 0 0 0 0 0 0 0 49286 75265 59487 193297 171777 97706 27324 58323 95763 33411 42629 204558 191730 183328 76175 54008 73728 94989 71973 177298 195320 132464 0 53467 46970 110004 66477 97722 69479 135904 124784 82093 133227 152888 94970 171826 57998 92176 73323 58519 165321 74722 47022 109677 0 0 0 0 0 0 48631 75593 130225 158094 124810 113855 128027 145749 95787 176149 175310 164724 169496 217298 147540 183093 229536 120007 169515 25846 20146 50269 17909 24230 30422 69722 174166 205697 180922 84335 96854 81134 120530 139258 126801 147995 131921 153164 107938 120052 122800 105708 98585 108774 70165 76695 90532 0 0 0 0 20154 21272 40977 42116 193410 193466 186127 173446 130462 118676 83677 108359 105899 117022 89083 103927 128282 105673 131006 125640 nicotine blue leuco form 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160581 147932 0 0 0 0 0 0 150300 138249 0 0 0 0 0 149825 170207 163460 178309 0 0 0 0 22142 23307 15348 0 11116 0 0 88310 0 117711 149417 0 136770 116473 119260 209910 129309 157457 232916 171624 153101 194296 170165 0 0 17843 27779 11600 0 17358 8503 0 0 0 0 0 0 0 23500 0 160332 79132 0 174224 114575 0 132825 0 0 0 0 0 0 133403 112796 76693 145142 123351 146511 151757 134141 148609 163599 137419 158246 160714 156187 143925 186537 149410 147703 158864 163199 164861 157337 0 0 0 0 0 100324 76702 61720 62966 61836 63132 59735 60273 72659 65757 76619 70189 Glu/Arg/Glu 0 0 0 0 0 0 0 0 0 0 0 0 214233 132250 129483 217925 203174 115501 35883 46903 150053 173265 222011 211134 201072 183566 98216 66361 167603 139576 155505 216546 187351 61852 54543 41942 81381 198207 218504 149535 161818 225496 168341 121288 193956 187945 140526 196477 166658 124217 198505 135237 189132 138819 77472 186693 99958 57063 139604 69602 88068 123491 21205 71423 165639 175695 169536 178571 211061 181170 186793 189033 206561 203974 177604 182639 182762 189020 194359 183742 207182 169372 111164 192475 159496 89844 183256 79384 194010 214320 196274 171291 146588 136908 201785 148170 148042 148845 114981 139121 67285 79120 60365 54274 50456 36281 45802 52715 44561 29742 53604 53838 66170 62923 94851 77097 265631 195220 195858 181607 161268 156045 162797 124676 113539 130260 140044 126665 133572 135579 126324 138367 142982 5-amino-2,4,5-trioxopentanoate 7777 23014 15625 18340 12776 9720 11086 11410 11780 16057 19822 16755 171321 190976 164463 189821 202208 195152 284499 264319 191729 121896 155933 188526 171368 237030 196893 221025 184024 199562 229617 152215 180292 225146 106782 273010 210460 165309 173793 193450 202078 171873 165564 186459 157537 168666 187613 174134 155305 195901 184557 199802 175260 184308 215721 222879 134704 93149 91127 89527 65642 72978 204060 265537 273811 177348 208554 143013 192496 150609 136822 178612 190875 181982 205857 195743 143680 200864 216797 162325 180555 69197 66183 86368 67502 61502 85727 180011 172812 197723 176732 165106 150834 174201 183230 193686 164440 142959 156920 205802 149455 178435 162855 162987 190757 202198 174948 178467 172475 113285 81870 104115 72171 70245 73190 176227 87388 181896 176572 173938 194492 202598 202293 185498 164718 166758 172365 163531 142486 163903 199195 201819 205351 Cys/His/Arg/Ser/Ser 0 0 0 0 0 0 0 0 0 0 0 0 159550 157657 197587 253904 154866 186688 212511 166974 166993 142386 230562 206196 164842 180485 182829 155490 217318 169015 209415 205549 166468 192585 187475 168584 183819 194426 223626 165448 201709 262835 159266 170083 229242 144195 188058 217667 158040 172427 169234 178775 202848 156391 140267 185151 233696 172205 190763 260452 177095 190956 166091 216849 252567 144964 225004 164617 185031 165739 147624 185005 229239 163953 167037 168361 145901 189747 220328 160788 158863 136990 148559 181071 235863 172012 195665 154984 210781 208444 161993 177627 143532 171336 182776 171980 158266 184680 127390 197119 175376 147256 182019 174278 164479 197187 176719 166291 174212 258495 170100 182742 149080 164749 198617 202713 242539 140877 176133 150963 171037 291185 165582 170587 184217 187713 165512 163306 153928 157233 175066 180404 176754 Paracetamol sulfate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113114 0 197441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292376 244041 175418 218047 192192 210491 156462 200492 196936 219985 273028 264674 Dehydrorotenone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242739 207850 0 0 0 0 0 0 233129 158699 0 0 0 0 0 268419 223592 183356 200563 0 0 0 0 15196 19102 0 0 0 0 0 105549 0 152600 187260 0 213942 157957 173936 319261 204378 196049 314805 212591 203670 226280 236834 0 0 0 9221 0 0 12028 0 0 0 0 0 0 0 0 14153 0 196970 95793 0 243594 153869 0 148246 0 0 0 0 0 0 157627 125196 69412 204264 170783 199424 201906 153732 193367 228487 203504 257608 210868 218992 222257 303012 216452 220321 189112 222682 235677 226628 0 0 0 0 0 129992 72863 67949 73337 61040 67170 51636 61579 63120 74915 79072 86550 AMAA 0 0 0 0 0 0 0 0 0 0 0 0 351501 344801 284972 290781 301776 265255 336118 294572 309065 276647 289467 346287 293072 263278 303466 280482 320641 317635 330607 357197 276012 278788 296934 338462 280454 272625 289862 294012 335695 315060 338595 288299 338822 373946 307262 291708 302975 269496 330285 315711 268773 334050 284697 291151 301332 242556 244359 384124 286643 235814 352683 301028 340322 273485 325935 276310 309391 281950 282507 318663 327916 298951 315652 326996 263222 262140 339338 270369 269386 281714 208950 266243 280732 239297 278167 326917 316197 328453 258672 290695 251424 270807 364574 286964 276294 289912 259450 315275 247881 300685 274194 305657 323449 237610 305773 288207 294247 339884 243715 260067 248367 290180 309819 278910 347543 278001 281310 286450 275769 399062 327997 260897 299037 321217 344841 257504 292073 310317 292781 351291 360466 Ile/Glu/Glu/Glu 0 0 0 0 0 0 0 0 0 0 0 0 206471 186578 207087 246728 174842 182385 338668 331334 215477 206111 237734 212590 168211 182178 362306 339919 200640 176649 191051 235253 163764 264090 398382 367744 479958 226991 232372 210871 242235 255738 199918 180772 239968 234785 166724 206170 217973 162280 247079 228142 222817 231603 213182 235064 337312 340042 245055 469767 289162 237340 369133 339616 207979 187908 179393 201463 221530 171982 180181 194294 260095 201632 214247 176372 184040 220789 232022 192748 240154 255248 202513 246545 311593 308214 221357 367236 205136 202506 180927 190535 165284 165421 208230 168409 197645 241817 163694 205660 270910 230113 301273 375063 287170 319812 353810 319503 309415 459442 321518 397297 405945 407739 456479 378807 286608 163480 181622 173217 183253 340700 278866 210392 235361 278129 222013 216035 271371 223716 241065 265907 295555 Glutamyllysine 0 0 0 0 0 0 0 0 0 0 0 0 274931 253196 244288 244760 221469 204444 481499 443972 231606 202571 257944 271495 219158 209920 392348 348320 238048 209818 232126 271920 211718 349898 464782 425794 414682 245333 244851 221983 233305 265871 219910 224258 235575 223155 215897 251754 245441 203764 269318 342799 242916 303124 324341 266202 448532 393316 333447 446378 387768 322336 465570 362271 253849 210125 255191 225990 221327 208774 212329 230437 251785 250089 199607 230064 216148 234712 238044 224828 233872 239428 265324 224039 304084 332660 223406 362565 218883 247682 212743 229530 206829 191472 260625 240042 212928 314403 242008 285478 322075 309855 335579 438930 358271 338768 448206 356447 331977 421105 410315 377227 370652 438561 402187 377401 263239 205919 234375 210544 219347 367517 291967 245343 256640 266817 309085 269500 284956 308648 292242 305831 308242 Ala/Val/Ser/Ser 0 0 0 0 0 0 0 0 0 0 0 0 420340 253573 250610 336713 302304 237633 286012 350781 259872 304336 358669 370671 278978 287959 405235 330561 267890 253446 253871 325667 246830 302888 397739 375006 363459 295685 372752 244690 239077 389031 264611 235570 290152 274340 228043 342769 269049 238411 374412 348347 367145 353868 358415 323122 393020 376408 323059 513004 413129 391177 300306 377337 265683 278166 284782 327328 348100 264954 293457 305242 323126 283329 252455 252594 276330 348735 325830 270065 281256 296217 263515 324143 285315 305939 353895 300394 294062 294954 276465 281868 217539 243824 311855 252625 269399 324688 268715 310462 300548 257091 284926 323187 315302 256370 329993 286883 311556 334942 427527 397528 334004 446129 395983 394183 404994 256298 279277 286733 296778 463702 375923 259548 324076 305801 285239 225581 347052 318762 357103 340916 317161 Asp/Glu/Glu/Thr 0 0 0 0 0 0 0 0 0 0 0 0 511869 380172 393067 498608 442885 335876 362921 398103 408443 407894 459556 515084 431050 378618 471834 387952 396257 382306 377088 452535 384243 411714 468537 427422 450389 420613 473205 386819 389739 491650 378955 348022 426544 407965 352874 458762 406461 328354 433562 382496 420497 426476 349943 443861 484182 388263 443585 511265 415667 458730 428736 389644 430130 382122 459373 441372 422243 373241 418486 393211 484220 403064 393460 404130 393739 420726 432175 402097 434327 400097 343115 371197 466194 401352 397324 420461 420196 453556 424841 422268 349307 336860 412846 375301 366119 429976 357616 416898 385817 394747 438344 445975 393416 372531 450572 404647 407589 503905 433408 430883 412531 481236 483373 444705 525563 390700 413904 415265 365499 504146 423248 370143 390722 378186 415676 337184 417142 445774 419622 444144 413947 Ascorbalamic acid_1 0 0 0 0 0 0 0 0 0 0 0 0 446534 290359 278311 347609 270096 221689 325393 299763 356861 282662 327998 413322 237158 297202 292447 265986 336034 271329 267817 439816 262596 229899 462243 223134 331045 347389 334822 255689 289789 414297 266812 221669 370715 268344 282266 335359 318260 240422 321757 239433 321608 262197 151494 328339 400105 234662 324335 422352 324916 265449 285337 265603 407727 225044 318785 268936 325073 340104 241200 315509 424499 290054 262682 294542 244147 292824 324485 273658 277876 315544 255821 285147 344634 279639 336799 261403 358247 370394 261084 293796 213784 224388 312268 300008 261207 313094 210894 312210 267516 184742 248163 292236 240438 235126 308161 221749 238514 327310 250972 292128 284414 303695 329630 290707 548829 238812 307846 221285 224641 525647 339611 228840 309079 276926 359690 262322 307359 284959 337522 389219 431565 Tridecanoic acid 60920 62173 62982 63440 61263 54633 68299 58943 61577 58778 67963 58136 93891 65873 107407 113089 72326 123019 160643 212708 74244 97334 274802 145037 91839 127777 165000 128978 115550 81921 124410 83743 96925 111146 198910 255078 146119 134518 153748 157281 109121 141741 232990 116778 100897 73751 110701 66997 86393 70683 120522 92816 108112 116325 115024 112078 198485 249026 179394 124924 131980 278870 145997 228929 104063 126134 86807 79480 166787 120208 135156 133626 102628 90584 143604 112209 549058 205713 118792 102533 182816 121028 119043 141862 96728 105244 116289 276548 200912 134703 108478 131517 167669 141637 101359 74602 129539 83187 102376 193716 84573 125205 128294 119530 104709 193627 141011 105633 156705 113067 123160 103360 149269 165139 152833 194763 100541 131202 119442 159877 146808 105040 124956 98796 103333 87410 133552 130346 98607 106058 99339 124398 137261 )-5-[(tert-butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol 386810 357111 360458 348411 409331 407681 445578 369480 398925 423955 449836 318561 433609 436005 408265 497065 441879 363191 443388 413843 386379 380008 342610 424128 421258 393291 459567 373802 496033 389221 396745 434867 414492 414394 428253 367092 305961 403681 434685 416242 375875 435083 417326 418505 477950 419338 317081 515435 435733 408712 431515 466178 375680 444725 382996 385064 545475 411465 348357 525211 415911 343653 431989 410687 502853 423914 400745 549617 381118 472939 413918 404131 460341 359915 373600 420572 364187 360698 532269 385012 395105 419713 426708 344337 488615 358546 394509 445344 393683 421509 438523 443096 371248 472638 419728 351329 452429 509565 424816 366579 443664 335106 327817 420480 329926 337549 255793 453813 405899 483738 376630 443354 423152 408803 447350 358344 446528 393019 478302 406431 345160 522644 355781 398441 357797 426486 475273 414027 324374 421183 428553 403866 394619 2-(4-sulfophenyl)decane 405182 350368 465092 347177 415349 364910 400534 448749 337196 346808 388829 422957 334711 383392 435000 416870 365555 368064 347791 415858 442954 401660 377521 414270 364269 371627 432591 386052 392281 334652 368555 542801 389915 331788 377829 419978 378812 401091 366781 361030 378342 425461 381552 345215 387827 368116 377112 414721 422987 381970 384398 365749 498924 414275 392746 427206 456344 415749 481850 440992 373563 396486 440069 387867 410549 394080 429124 415571 485224 369043 368268 318948 388810 371746 395953 378614 388369 388303 370784 391016 463078 393338 395018 331751 443254 430484 422618 396307 393794 384008 393222 367217 339420 496075 391683 478665 411902 423660 403883 418863 390006 400638 492853 438675 380132 355278 417432 371873 483984 441673 370427 397833 365296 389977 458204 411720 363865 384036 343408 433791 381052 438880 354131 303608 333468 363016 348853 359572 367966 366637 429924 409797 374097 Zinc dithionite 92016 58815 57806 62627 125528 53023 89138 56505 47595 123876 66852 118276 293677 322677 442246 331436 311734 452762 347778 371212 281828 408360 447116 246262 278990 480436 364647 381852 344508 342057 472798 307476 304856 510608 321394 338653 494196 389272 294690 306534 426366 312508 298634 442069 265731 258063 446182 352841 268441 402145 314363 332678 463553 326548 377397 505498 351241 385404 471677 425392 371670 472104 351249 478438 301880 329594 287661 309393 423001 273174 335021 413195 352125 317363 438570 284669 327500 459334 275617 368909 457595 362408 297276 438728 355434 349941 455270 331906 449952 273322 292051 265032 331778 407997 287019 320703 389621 301609 339967 472074 362807 346086 465228 318608 359809 550160 337050 303009 510703 333704 351588 452787 340026 329904 501321 499984 275830 363889 303812 318061 546383 330758 450895 516982 450808 356675 295009 339762 307970 332421 416469 384451 416336 FA methyl(12:0) dodecanoic acid 462889 419108 364397 364601 470891 416562 452209 404815 437535 487751 426757 447792 547781 465509 407800 501233 436304 451820 453931 428984 482463 500840 403228 403394 479838 436714 399462 423245 451293 408200 380709 507802 464469 415178 476534 424363 384262 474614 455588 440167 393248 448872 443176 401210 450448 487490 401534 493262 461491 463700 448186 399546 526658 493197 434097 419385 568246 429295 427254 433333 455957 367332 410778 448386 514766 459753 452363 419542 429636 434825 464472 390736 559147 440756 464927 529257 467256 465713 477491 466508 397386 508413 442890 433766 434056 412951 440160 402738 437838 449340 449089 442776 432145 450120 470437 480435 431290 449587 410191 410681 466316 548380 434815 478825 411098 398945 490424 424935 442592 527789 395919 477680 511924 456842 443626 396867 443790 454324 413767 496581 411296 509155 397866 368683 374767 479975 442993 438180 471617 467804 471320 433808 422717 Glu/Glu/Gln/Phe 0 0 0 0 0 0 0 0 0 0 0 0 412024 359118 477386 374613 404022 361701 353087 356624 371819 342140 397489 409275 346151 383687 373741 263808 408273 415076 413489 402245 361951 367660 579110 424999 467647 443551 394576 380158 364647 416547 384551 400544 351395 345647 389773 409003 329611 321794 363962 252608 392682 343638 276192 379331 386777 407789 401663 489760 418133 389832 358584 367859 433913 385088 377077 347366 385961 365112 318697 372043 344370 368009 336649 339760 322245 431279 382184 333607 364463 408510 209996 399971 377774 309221 400345 267106 388317 383997 382542 377877 348103 325923 375007 369568 446829 406890 309611 419508 331061 269947 355501 328498 340827 348649 387481 404920 380892 439336 409888 477408 409270 406385 521094 475883 508342 369041 343396 383022 378711 508962 461334 376554 421203 404561 485959 425692 415473 445715 451960 444047 501966 Garcinia acid 0 0 0 0 0 0 0 0 0 0 0 0 101307 0 0 0 0 41279 0 42518 0 47532 75348 0 0 46496 81605 38206 0 0 0 0 0 0 0 52733 0 73463 41402 0 0 184007 138184 91428 605625 577434 368634 102341 72315 54394 33367 85693 0 99357 55904 0 80037 0 0 41352 0 0 72292 60932 0 0 221081 147282 154208 472521 104670 354906 97566 159827 46702 0 0 0 0 40498 0 0 97070 27308 34799 54954 44130 100477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48373 45866 0 62340 69525 0 37089 36236 0 0 0 0 0 82457 0 0 0 0 136088 48672 0 0 26858 74516 33659 45667 53494 38856 58734 52500 Undecanoic acid 55103 51446 58969 48934 54014 51939 59067 54838 54648 51126 51231 56589 180072 175367 152696 167347 121269 265405 333389 320220 111818 247974 371505 360424 229619 248973 313740 266762 207127 155866 191528 168789 251911 288783 386130 324870 245068 345120 312669 382455 367753 325745 362134 266107 233893 214969 254864 249391 184250 198707 321051 330286 250312 279402 270438 242609 323833 351632 315624 275650 262489 628537 273455 351157 230142 196138 292151 180116 309399 230653 200234 327186 251098 252066 279165 248697 545375 382288 299562 202374 339495 254115 223957 325294 227364 234730 368358 392930 360344 219706 141395 450923 342016 308305 297305 259958 333233 249769 277087 356618 227203 258626 275000 247910 251499 331902 201591 321795 285361 253619 285948 258764 342930 314730 333426 346664 156657 187984 281476 187718 225062 212921 202085 205121 162242 212861 207345 183430 206134 195546 189226 197224 201430 Dihydrothymine 0 24105 21066 21802 11187 14150 13639 19913 31405 17715 27155 25680 618356 512211 453488 524551 523167 469576 440527 554902 486493 499599 630314 626154 578035 425042 547231 488116 479153 498310 560857 586874 628389 490374 433941 548699 412549 565686 509485 465484 461745 570791 532936 394835 452061 544402 492166 497491 517825 411233 523614 582670 455282 519041 520212 542440 506532 473243 470435 511367 463877 428784 550693 585283 580488 524052 548742 534697 594827 535403 517745 538383 553192 592002 460194 568804 464662 571369 651462 522289 507263 446956 415061 421832 464376 480240 463909 552622 498594 601008 518607 563445 445436 446103 537512 611791 518515 555924 506059 587578 518479 533354 505301 541059 495874 485104 603185 462574 543820 460615 480400 464968 383531 503527 507997 448489 500135 553616 536779 594083 506195 642551 541579 406217 454733 404248 554000 435497 466611 539220 522074 556474 574551 Glu/Glu/Glu/Glu 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10696 11050 0 0 0 0 0 0 35863 20449 0 0 0 0 0 484529 40536 43184 64827 29896 10491 0 0 52068 38097 37388 12624 17775 9369 0 70876 0 148989 72979 0 133974 62427 202640 35701 12827 139798 23531 15617 109070 0 68236 0 0 51571 38385 41200 0 34959 13239 0 0 0 0 0 0 0 56625 0 218360 16161 0 128139 23696 0 29941 0 0 0 0 0 0 275170 207150 199192 623092 385951 489790 721353 499360 481150 731204 543609 437421 638360 487654 427003 275157 274968 241694 123524 167098 186081 113957 0 0 23006 26683 23909 130384 123056 74787 97827 84937 108082 95271 97786 113271 97838 112261 113524 myo-Inositol 19791 22323 19938 19238 21838 21155 18089 17443 16826 22402 20832 22308 659674 631623 630143 593301 533611 595806 666602 596820 617677 498172 657351 592777 546385 549807 556899 559701 672397 603171 733077 660451 587072 625486 639576 615752 649048 597107 616244 630126 634097 661849 556707 601120 546286 503577 647568 567564 530935 595634 563171 559663 561786 595061 565022 610755 699476 546170 637768 678777 565779 634831 569889 636412 741240 487041 616476 530147 600525 526871 478367 609375 632890 531062 559352 524351 485447 538509 609404 486904 534455 541787 489341 529152 602357 520685 590796 557991 570777 605036 527793 613828 555371 635841 628411 536631 607997 612915 547382 668606 579383 583431 599729 632566 619267 581754 617359 568156 655541 652983 607064 639644 565255 582879 694578 603322 652161 530853 575046 527644 536040 674902 644933 532135 539101 539727 587939 532528 520345 568979 593879 612666 625483 6-Phosphonoglucono-D-lactone 0 0 0 0 0 0 0 0 0 0 0 0 727514 615822 582826 724717 636480 488918 710106 663986 589706 509209 604549 700385 628008 513626 761036 718212 700504 594206 596604 775023 572074 570251 655335 687906 637495 656136 658613 609184 617694 791154 661613 546128 684106 641910 614294 673322 725040 546315 787736 760299 525866 763430 683775 649266 853776 722304 697512 817086 669291 663952 733421 620589 763674 568478 726360 620274 608436 620985 605451 566780 714704 612594 538767 636699 538160 594907 674530 660783 616797 630570 665458 606183 757386 740042 578915 827312 585199 674196 679684 605643 514598 564102 625176 564272 573500 640576 542931 617965 565943 567036 550946 619181 636666 523513 692077 611396 609472 716829 588654 609662 576852 633763 602765 550836 771516 563378 581309 571878 545164 828450 653308 498320 602568 631286 676653 567192 589887 619421 567983 677925 635999 3-formyl-4-hydroxybenzoate 114247 94675 79852 83100 78014 25770 76544 40178 149580 86529 113954 84325 794870 679664 650191 731297 755767 634767 540008 731985 758047 627287 628883 827353 811402 751732 638934 758531 761020 667038 748972 906049 700491 723466 382973 437977 553701 787380 708339 747336 592002 717692 782029 531285 666576 742299 661457 784640 810417 629776 630883 601249 789952 675872 555352 739120 526906 550659 485730 552651 444798 416452 646687 484645 724554 725379 888315 725352 744519 812900 706895 657184 782878 922428 693075 676222 642833 693963 678169 696412 673144 488859 516541 514304 508561 606318 515986 747357 805325 758591 710732 762528 707173 732825 804753 765525 750193 835129 619608 749814 710321 594540 730417 932076 738416 739795 636715 677173 663278 478120 485903 535118 370824 483820 549756 570735 543153 617197 634408 701295 667299 765139 786068 610588 638992 747510 742544 639157 689643 662462 705577 725140 776685 Cys/Cys/Phe/Met/Gln 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393358 358838 301524 361119 349876 0 0 0 912762 770435 579649 730409 674492 0 0 0 0 0 0 0 0 0 331971 0 0 0 409237 349882 288713 359559 327012 280584 360094 327320 283118 354413 342118 280808 364869 307561 347426 372493 293050 312096 375376 324196 305233 339831 350086 506318 358366 828441 661969 634233 705593 624973 649294 832126 707183 664508 722622 684740 679841 828717 632656 634084 633225 533140 613114 689948 607428 606126 661884 676548 944962 764500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427407 325546 245126 271327 304327 351813 280585 293961 308451 298345 337289 333088 Sinapoylspermine 0 0 0 0 0 0 0 0 0 0 0 0 288346 186823 172940 300927 310826 175308 164183 183559 185365 253682 360721 350815 344852 347526 274056 383017 204217 210762 194337 313789 395797 827745 103498 229539 149291 263125 319976 240555 188492 327164 240223 169146 309272 286113 228226 258270 361716 133900 519387 699400 276159 666246 533714 523073 418828 263532 494133 330443 200242 420568 222348 450251 212188 266127 361975 315100 288893 307178 280802 341071 325969 336464 301624 424597 351645 322237 358258 329574 311892 478584 395868 225601 336324 444544 225026 482054 292682 333010 327910 262696 196455 165956 252631 221970 234904 542119 541445 544346 727380 647166 697688 743725 605038 590296 650084 573674 554412 300966 316624 327648 195866 264817 249100 248151 281593 338331 337318 270763 302897 433977 353170 300625 327954 326827 324634 259693 324257 345008 353875 341718 341648 2-Methyl-4-propyl-1,3-oxathiane 854641 775433 798217 823936 893846 871339 769208 785011 798376 782919 851397 792196 790778 783292 808976 872329 850239 813206 804640 816985 806664 812147 799120 803143 770569 861700 861392 794408 825628 780023 742091 892513 828034 798650 861913 803052 918101 820372 885147 860393 846662 914343 836284 791303 854070 864139 865272 811770 768872 812804 864189 798586 841657 888113 789768 850331 913713 850123 769344 860983 768065 772149 839271 905410 823244 760715 867756 871275 846277 909106 836654 856083 897707 722322 742858 833119 794886 844772 824196 899962 861419 830114 769188 948554 855981 736040 743157 846900 898691 780426 788394 855842 811371 846463 783962 789924 834822 842081 830511 916095 873552 876704 873835 803832 790483 816952 869559 785775 825714 898717 903394 787717 931933 759620 799406 804000 856997 839757 849442 808868 815218 904134 793064 860700 915649 828698 860945 784909 761021 759359 846239 818019 830558 Trehalose 6-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 78708 63910 58458 79622 60729 97915 656899 676063 65398 57546 66051 79243 64896 58094 938611 741733 71960 58478 58760 74468 53438 90603 69941 129371 80258 62198 70089 64576 69619 74377 68354 70831 89278 94535 76117 78640 179793 70340 129026 597515 54528 478925 574237 81761 681277 650616 462105 644646 680822 546748 772899 851219 87458 55837 76368 61261 57709 70246 71399 60239 85064 98601 67707 70325 68368 91048 73717 75002 71180 148318 628771 62841 322817 522321 73424 558117 87858 69030 61288 72544 58898 59271 66927 59127 60324 70874 61727 65975 64360 66156 59471 82399 95559 75340 75233 86137 97288 76066 188053 55228 75870 138923 102903 84534 83685 57926 57381 56784 53750 176523 146903 114664 132909 110568 132572 100077 103524 131094 131882 138987 152948 Glutamylalanine 0 0 0 0 0 0 0 0 0 0 0 0 160328 236603 172731 0 835100 0 483018 908231 0 110372 0 0 0 0 944632 847256 283542 380888 299776 860013 388783 0 107496 793247 0 521103 237335 343929 69867 572989 595572 127143 399495 798520 0 849170 837191 372987 0 937110 687103 743209 770159 0 205106 125802 0 145142 99883 0 792754 0 553311 736856 243332 428673 497465 0 428912 0 907979 856440 0 747539 766270 370873 938100 824601 821578 221839 173615 0 114497 111946 121493 766206 730105 0 0 291782 395533 368484 360360 556396 374515 0 644196 773650 0 732551 764154 873171 835480 0 799495 821332 0 247814 196160 201125 77499 100767 0 0 127805 815800 0 756617 772775 815242 0 0 0 584095 641463 587518 636177 655309 657040 637548 742154 Lys/Lys/Val 0 0 0 0 0 0 0 0 0 0 0 0 988958 763665 704977 782708 725101 611532 337733 329205 776311 726130 913411 865962 751371 730622 600626 444349 805766 746323 769290 854152 732011 728140 427841 387835 443223 784183 841513 763715 783752 908798 732919 694755 750227 710019 700083 768931 700943 617067 723325 603668 669047 669909 510740 722338 619847 479977 632068 560600 405262 633349 382670 546641 879785 660502 819376 734986 794930 684422 703234 732668 802853 739141 683022 751781 631117 733529 851943 693656 747733 726662 527648 751381 704616 554050 767904 491626 757722 799040 707687 732568 618167 677098 798738 712521 738016 707929 674288 772287 705954 631581 675769 763731 699427 669387 715814 626853 649483 722598 595959 633176 510599 560256 612671 469187 1015730 694091 715357 702879 679139 839085 728505 585151 647878 586729 692760 563504 618109 695747 633303 711036 692262 2-acetamidoglucal 0 17678 0 15877 0 0 9759 8294 9410 15656 16002 27541 339254 394642 320116 485257 462523 364270 876001 970732 367514 343473 377267 446930 449258 512846 759098 795019 298348 353504 341357 514333 452981 845167 588783 623764 685425 420449 380190 338292 360173 509513 434870 344292 466282 424522 335104 407826 379231 382040 515848 966647 462696 961984 906069 567702 922659 878036 808701 801956 812022 851611 907850 1037419 461801 491972 395549 405271 491134 398440 394132 473531 509290 490467 462414 544633 406120 436359 548006 408097 439907 539335 417802 389479 623519 486710 328710 735001 411120 471218 440538 334711 315310 422739 382950 347446 423199 700219 560756 717960 672710 674372 747316 751995 738068 745339 694115 682960 780792 677506 602706 716091 558836 544452 645701 721944 403682 537787 455257 448121 531406 532059 440598 376507 407807 394581 470666 402417 389988 539630 385009 429688 456010 2,5-pyridinedicarboxylate 0 14498 13341 10873 0 9376 13124 12314 10188 16568 12662 13363 862785 981223 954084 914677 784200 832956 910991 778766 979342 695822 917918 976767 803484 804447 892213 798451 951562 911049 1043363 885770 802652 894841 771022 825132 860105 838271 858760 844468 924960 882188 843213 855763 807839 756417 905046 831804 771702 970226 819494 720387 789890 906001 735129 976842 947105 685250 823840 849685 723308 764895 899802 891274 1140539 791828 887725 760457 926925 772065 690928 792509 891421 747696 842254 841232 658287 917125 1015406 729372 898890 763844 676146 736423 870055 719198 806824 768990 926100 871080 786493 872167 774605 944780 907580 889340 952108 894177 731947 937179 787146 627640 851177 836010 824027 775529 818308 768727 889466 884770 668865 846888 619297 765524 907314 836207 908610 719628 911878 832837 841410 1049048 1009518 822285 862193 822461 908414 849434 769310 847983 982351 1053981 990927 Ile/Ile/Ile/Ile/Ser 0 0 0 0 0 0 0 0 0 0 0 0 889150 962619 988886 947231 896530 895202 700007 641493 895624 752994 969126 948826 854803 920672 629466 639281 918205 910149 1032830 863778 775847 942188 809770 858294 876507 1016484 851366 842291 1015175 902034 795381 1047323 836651 818563 1023736 871783 962596 987238 835617 777528 991158 824523 699851 901918 840173 621891 744212 854770 661842 844681 652591 787280 946729 737269 763598 814149 963589 859726 761623 905062 962627 817364 1042828 832077 750028 900281 1041610 745608 1026780 759200 672467 920618 949926 791715 1012366 635821 921531 909715 815608 816219 773282 1070846 795655 801160 1017896 862989 750435 979295 841635 813159 1100730 770577 715773 887091 848503 829500 981388 865885 831240 1042713 823310 939103 1087390 932841 975551 843048 914014 833449 895154 1086434 964517 925493 846943 747288 817357 773784 753506 733697 930390 892704 850712 Cys/Phe/His/Pro/Pro 0 0 0 0 0 0 0 0 0 0 0 0 1023952 743143 580489 841813 840159 517365 656775 669455 824121 676291 883184 1036055 863302 583082 709242 659109 719720 682863 848830 864647 923617 792418 621483 700487 630587 784332 854477 790338 726951 893164 714115 538269 679107 587115 541174 584054 631886 490486 721174 835793 660850 844545 763867 832508 674601 576541 666507 751974 615806 560775 824608 850950 958161 800852 838965 786735 879715 560657 717199 732182 712962 604778 582235 836175 567552 717227 1003185 653226 812610 650784 409643 587387 631026 533770 670148 671877 832847 895547 735132 903016 625098 677098 835000 738798 748557 854800 718238 870174 750743 626729 807818 817345 717631 767640 865320 678868 706087 695093 631122 673769 489557 664417 646269 658745 817738 777127 778506 687784 728134 1145067 893983 717156 834892 700247 865741 694311 716384 852124 775457 866713 960243 Ala/Thr/Thr/Ala 0 0 0 0 0 0 0 0 0 0 0 0 1013515 771259 664676 934618 814327 575035 569287 722848 776066 899875 1004008 961931 844366 791365 811597 700016 758277 680992 708441 937898 759601 774443 822212 761401 736336 893275 888880 765556 732938 1069257 820452 649213 855478 773654 643703 857872 768298 688112 853202 722961 841603 859031 689492 834525 924463 825992 874673 916761 838421 897182 749080 714196 835090 794123 789028 800118 889424 788165 835030 860883 896589 873284 775032 846457 758587 892296 894342 781329 787060 837692 698082 830989 878627 866979 961407 806855 866205 999730 785135 767388 635508 629157 784621 694093 762532 957161 711702 866588 779558 699374 796373 881852 834254 716858 837794 776713 773949 918824 835012 871664 818603 819515 968620 785559 1172873 815516 803028 807431 687447 1093590 824287 675020 773474 724804 855585 669651 754212 857191 797404 853392 855947 3'-AMP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1177180 1054881 0 0 0 0 0 0 554824 838595 0 0 0 0 0 0 347228 417573 274748 0 0 0 0 0 0 0 0 0 0 0 53752 0 35727 212104 0 153442 327754 0 537533 694237 145304 739291 805514 232121 1152970 344677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76497 408013 0 245037 536444 0 621446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37628 63574 23557 68009 81375 55935 181437 184262 122288 197641 230859 168127 290318 0 0 0 0 0 161817 149718 126920 140358 144181 145709 121943 120114 139303 144528 176297 186896 Cis-zeatin-7-N-glucoside 0 0 0 0 0 0 0 0 0 0 0 0 609138 374721 365724 486443 394562 229067 347361 367335 380145 437399 535611 515304 403011 290980 429298 369327 427252 356251 382422 484351 279824 320108 558127 369894 346349 459450 772896 405510 343119 555456 403507 327030 380509 341446 291099 474983 428606 312877 410756 368594 398008 390705 295573 373143 525296 435531 424982 607540 583011 405084 480398 314602 398232 372808 375074 481094 387405 339625 390546 413804 600912 394183 349991 402796 265130 352680 398785 379965 392866 471410 441464 384995 563402 362907 530204 407348 428114 412674 415963 446567 299757 323439 426585 360422 295895 543131 313670 427838 435204 333860 352268 428709 358338 309009 467404 376491 322060 597929 532118 513603 486387 501988 410772 432143 633774 369246 471435 310389 289701 1300171 1043023 789931 902075 782228 990617 810064 867752 931506 985930 1002846 1054280 2-hydroxyhexa-2,5-dienoate 16773 23663 21834 22319 19192 17801 18897 19953 23573 19530 18403 19631 901239 1112682 1335310 426528 506956 989956 1031589 555531 1113154 719345 918567 514010 418949 540881 600564 412735 892990 962178 1114569 506350 466739 391067 1103509 547846 563104 738174 906667 1174796 1105902 758741 995854 1061003 566471 568757 998821 558166 480895 1030225 479480 373585 561848 411697 309582 454278 1012046 706580 752836 1045833 840898 957161 620444 701376 1052999 480460 850854 685544 814384 486734 608748 466245 499670 419710 439694 489649 485651 437163 497272 473351 435174 745551 637883 808384 891398 846760 881014 597684 631705 494856 476400 1071298 906238 1068843 860539 693713 925915 462487 424719 419243 337476 329302 396326 469273 386911 387137 448305 419886 457892 966241 690322 830127 810732 805665 1103933 782017 1039787 418681 513666 483078 498779 888290 651317 498799 514107 611873 650419 573494 557264 692949 622989 681719 701114 para-hydroxyrosiglitazone 0 0 0 0 0 0 0 0 0 0 0 0 1339889 1009168 1015829 1208810 1136719 815009 313539 421469 988738 1051103 1308243 1242668 1031064 855317 742818 462624 1064056 843284 1008217 1189552 1319744 1228029 507428 437325 456566 1177604 1236701 916990 1097576 1235414 1067462 1020290 1015785 989289 1070062 1065196 1032874 747277 967896 665220 1173091 964671 525011 1074584 685734 419987 927504 648417 426818 796274 474031 722898 1053835 1060975 1051343 1135165 1029371 936956 983295 1082375 1091459 1170579 1122459 1073153 1052508 1207902 1259280 1090562 1106185 805718 510479 1239666 905388 655979 1099709 674021 1205033 1236784 1057530 1072095 1022784 1074563 1108185 1058879 1038017 991852 942319 1289692 984028 818246 991588 872145 843094 963846 811975 716846 845699 705171 658475 689880 591439 616781 719192 563535 1347731 1128132 1220988 1001825 1018920 934076 795058 910728 843578 767572 841295 671010 873037 855107 815852 940536 792214 Dibenzo[a,l]pyrene 0 0 0 0 0 0 0 0 0 0 0 0 1150896 1274540 1149221 1322266 1166837 1118680 1016612 838456 1323532 1071287 1169324 1312072 1134693 1148893 1123541 905404 1182002 1207259 1228870 1191363 1134169 1051776 1049889 838710 983074 1244219 1131411 1200428 1376059 1192577 1199413 1194471 1124779 1263426 784263 1236575 1131095 1157622 1267004 966918 1327927 1116418 925729 1003955 1160386 996954 1111135 980646 1111329 993434 691214 1053883 1206640 1066164 1282840 1013868 1145326 1125283 1098429 1080877 1206948 1096423 1051101 1122116 1111425 1103004 1132437 1197386 1126521 1232951 1074675 1112580 1200657 1066245 1190743 989254 1258702 1129412 1159809 1153047 1354971 663605 1219329 647263 1146022 1267910 1067391 1146706 1235851 1094882 1113668 1148566 1149558 1115557 1117978 1121411 1026785 1115779 1105571 1089645 497255 332121 1045797 974595 1386115 1077983 1108215 1187228 1045732 1170328 1202551 956699 1077173 1168770 1161025 1045848 1036457 1117132 1151776 1195261 1134921 PG(12:0/13:0) 0 0 0 0 0 0 0 0 0 0 0 0 34899 0 0 0 0 183874 713155 766397 0 0 0 0 33957 170336 1344839 1066218 0 0 0 27316 0 215258 857391 764165 905297 31549 0 29778 0 0 0 0 75877 109479 72777 160241 299891 191909 266201 998808 174869 779134 1112926 144499 1239339 996947 709173 1184136 873220 1181438 910911 1279047 0 0 0 0 30426 69706 0 63157 151376 195116 164350 152200 146312 145334 112042 148937 139672 239619 963672 114389 677913 1187692 134234 1191714 110344 0 28398 0 0 0 0 0 0 65813 50746 58110 203290 165316 170913 630545 523217 388488 859694 678806 633888 1386240 1132471 1121220 1151917 1081535 1277228 916723 0 0 0 0 24377 432730 374339 315183 360426 338385 384192 301853 367220 372331 388038 434101 379399 3-Oxooctadecanoic acid 19212 21014 19470 17248 17471 16833 20944 19469 23857 19374 20394 18817 42768 38177 61976 78272 47269 166102 215532 158438 40855 44470 82363 45015 42306 174473 153603 172648 49787 92269 75483 51178 55420 73292 1305225 1422649 329503 56341 115289 120611 85135 58619 93242 48086 247033 102033 257257 82596 62320 163582 46942 133387 49743 78765 345169 48789 92898 122699 87122 128235 210134 169024 428332 117852 227581 105806 43151 60132 50441 148413 71670 144174 177819 194147 259115 128635 113475 179827 88166 41963 113069 47384 190233 104419 71936 285150 103867 257816 90554 153973 105104 105831 89686 107818 43511 29209 32362 37114 41366 39198 32853 43170 84351 77474 63817 72560 130383 86505 96673 266240 109869 81588 247885 172570 116149 187726 103717 106232 95902 132160 40557 213424 147873 125774 145328 138595 158234 139966 137954 181273 166193 143953 170831 N-Formyl-L-aspartate 0 0 0 0 0 0 0 0 0 0 0 0 352532 486464 432753 1188219 969235 610453 722868 1016578 519963 263383 381205 1257874 1060168 1165343 1070118 874906 456786 566122 519828 1071262 1100286 1109664 320719 1123570 760319 784347 407534 575145 549925 750123 730792 494102 977079 995235 658843 1021746 939528 625608 1070323 1044482 942200 999053 952915 1058523 391483 345997 345292 322266 243996 252050 1014862 1234834 981303 951396 852876 611029 735824 900759 603889 1146877 1084057 1063517 1104565 1210809 894662 1152551 1423273 931999 982707 368861 256641 353727 306821 266111 269010 822232 1011264 1175902 1012534 549062 581078 604665 814296 787176 753342 889358 870881 1154639 803148 961758 985731 1076956 952363 905689 1104827 1002284 903632 405877 362138 448523 258791 325634 373927 710248 355155 1098981 1107133 1001188 1021551 1143238 988519 818903 792284 775674 1011091 773245 767601 797059 900012 966645 980217 Bis-D-fructose 2',1:2,1'-dianhydride 0 0 0 0 0 0 0 0 0 0 0 0 951573 968926 939595 687973 719386 716995 940504 685770 792552 824567 1038029 891731 801824 881857 682351 788481 794695 805215 1099446 850373 851568 916661 763855 864991 1000366 1017234 816192 908632 954154 938421 742982 1036032 789310 734093 896006 787251 639119 894376 893910 746760 777805 857503 799948 856441 921362 699638 887328 828403 797311 817522 772080 1031199 919813 650345 760893 771196 908505 884290 754701 913182 728943 745032 880418 772634 623321 980449 857621 767824 852010 687309 663683 894763 776370 784582 1022526 751441 886828 887391 706815 749215 878833 805652 931104 780998 921941 757718 744480 913338 814101 652594 751737 815609 824828 793082 813434 717150 841421 854250 854543 864747 658734 875991 821721 848764 917016 842768 945449 839697 763766 1473603 1246252 1183280 1034088 1097865 1264544 1066812 1102565 1142932 1039634 1172875 1296090 Ascorbalamic acid 0 0 0 0 0 0 0 0 0 0 0 0 967001 695741 458642 892873 678393 267122 604796 478432 792904 554068 505198 1114261 534500 326774 648525 357954 797000 453470 374472 955247 481455 229899 989278 349653 331045 594376 861882 669931 454858 941115 546626 316006 552577 498023 282266 1008685 463324 396373 547289 313014 317539 574104 283132 533747 767995 295403 324335 950625 539653 265449 677388 333176 940972 450544 928606 566377 362877 632806 399711 298545 685609 432891 262682 583815 375860 292824 635228 420131 407100 534260 283730 322182 841362 355196 586229 469093 615142 917378 598803 606108 415618 398334 793568 489367 363251 626152 249685 441224 584922 302919 370936 450322 402315 237667 596437 405483 246184 800829 471288 379896 477466 603789 381782 308032 1354011 347146 673063 385654 420366 1415453 1364866 1002874 1182098 1280750 1481166 923617 1322893 1189797 1099936 1471952 1361990 Ile/Ile/Ile/Ile/Pro 0 0 0 0 0 0 0 0 0 0 0 0 760056 779025 769012 715841 721287 877290 1229074 1040586 720858 644744 934785 948106 654993 859454 1076898 899961 780680 775495 908269 916756 680272 748691 1087753 1198399 1293054 762292 688068 757667 801226 744444 731496 799267 712222 692300 984185 838878 593955 679373 524629 869643 752138 716390 988563 797164 1112661 940591 868461 1117849 1079194 799999 1135526 1322322 930164 529946 773626 555749 662931 614082 580858 801704 871002 725001 885114 776625 696344 877684 721705 649722 726425 641268 772992 709447 728643 682428 825237 1024132 722240 628599 602759 854658 716232 811294 710902 642635 799735 609927 613739 907098 651562 548843 627527 957998 878395 755303 777214 728549 726039 1042687 783311 1162582 970337 946677 1131503 1200849 854125 735731 759771 704849 707794 631587 451339 553302 467575 519608 527997 519540 487977 427095 672591 549462 578039 Ala/Val/Asp/Ser 0 0 0 0 0 0 0 0 0 0 0 0 119523 94564 88750 117644 111741 78083 1168650 864693 100417 91935 116193 127063 106935 90918 1140764 1100872 96616 87139 100942 109508 96586 102430 316612 335332 247182 114945 100847 100943 92450 126272 90403 102489 105817 101622 91390 108368 419269 86936 547329 909454 97237 1042974 1532445 621606 1030093 923896 958282 1134204 1003339 1117921 925519 1085790 128685 92372 110315 104019 121281 89034 98958 93273 119262 114097 102140 99903 94998 124555 115139 189077 105322 582434 776751 97132 806950 1192233 93976 1133055 121578 124452 105005 97186 88484 83633 107169 99857 105406 106417 89277 109881 95933 103483 55101 136116 138592 101089 221895 156905 140242 224183 240572 155737 236920 263900 206564 266709 131237 98189 111729 98405 106400 322212 295048 200891 189895 210781 270208 231006 207644 235216 239802 257474 272535 N-hydroxy-L-leucine 0 11191 0 12874 0 0 0 15277 10307 0 0 0 1153291 1008283 988211 1323125 1422510 1000807 1086631 1386780 1049987 927841 1096868 1483185 1324029 1392086 1298618 1312310 934136 981815 1091715 1374358 1380953 1361452 938192 1373896 1138050 1233187 1133702 1010698 1045249 1230796 1050876 923998 1195985 1168142 968615 1276914 1348622 940509 1294155 1421211 1260905 1362990 1325288 1346523 1024588 988208 1076022 1075764 920006 845319 1438987 1482929 1250816 1259238 1110505 1175403 1192075 1211998 1066531 1173046 1294731 1400608 1236351 1425315 1248993 1268143 1432827 1189976 1184147 952942 831366 981739 995689 895519 973487 1243307 1241783 1470597 1220361 997896 985669 971166 1176621 1170114 1115056 1268115 1172036 1362297 1168798 1174816 1308602 1344643 1263249 1140908 1328868 1225882 1201689 1091504 1015750 981372 856318 1024242 941218 1109372 1155219 1284640 1300902 1272010 1258275 1337260 1207234 1052468 1081714 1035487 1135771 1123174 1138695 1154349 1102419 1265932 1342265 5-hydroxymethylcytosine 0 0 0 0 0 0 0 0 0 0 0 0 0 236630 160806 1048909 1033980 480847 744353 1083010 455123 0 0 1062312 1014409 818487 1122710 926032 249079 438654 290307 853155 1098691 748912 0 1130492 608105 541829 206294 378780 288571 578661 637471 303362 1007537 887897 441709 1128348 1018088 561726 1070384 1086627 899537 991646 1079795 985712 178154 144636 184624 0 0 0 1086913 1080232 836979 1057665 712902 455697 438539 849282 437933 847768 966715 925183 769298 999792 884729 769789 1186046 895210 700831 164335 147503 111985 0 0 0 814136 716521 1072143 923616 334814 523022 352003 546337 765707 557836 771977 779333 996121 688840 890129 764155 840431 1001969 616348 920863 1042188 675737 151918 172848 145625 0 0 0 473176 0 1004902 1000445 889909 806976 1510687 1433706 1309529 1270314 1389147 1363450 1455743 1406428 1494644 1456840 1352367 1545593 3-hydroxy-4-methylnonanoate 13659 13630 12571 12715 15060 12302 12139 14712 16259 13810 11448 13676 57037 39087 67709 44520 44869 84520 1380499 1051292 32916 35155 59729 47882 37919 103921 670380 869704 45580 53359 45484 46418 55056 262977 1568602 1540172 1028077 80462 70465 70118 94532 72466 90293 66761 67652 84959 84096 76877 204285 73149 211463 481010 65427 412187 505326 269839 579454 818444 536835 992908 968038 653726 1225422 608198 60399 99222 49142 62148 70336 52221 68525 83168 83880 90583 102245 59841 88686 82700 72790 84242 79838 307889 323236 68178 372416 562981 145863 638136 86581 46671 50880 60918 63761 62418 61553 75550 53742 139756 155488 146203 277471 272870 243118 431360 421286 399289 512251 507356 494194 827830 769660 682570 991604 1052114 797669 931041 66238 62406 47305 62740 78833 380109 318615 308475 270577 284067 285501 320366 309494 291632 270732 302044 336021 Cys/Cys/His/Lys/Pro 0 0 0 0 0 0 0 0 0 0 0 0 1352056 1332513 1344047 1039353 998286 1280144 689285 446577 1106709 1484732 1624175 802744 877070 1122341 550889 605147 1267291 1483838 1550140 967579 883781 1453609 902983 518526 709880 1259097 1081625 1249314 1459981 1163028 1035448 1659000 901631 1019700 1309963 850196 739227 1208779 901037 738233 1257324 751374 606204 1397887 775119 657355 1326719 828872 765715 1290209 498638 770255 1134702 746365 1065355 997716 1577203 825911 1003336 1366884 855397 961075 1170858 843941 900106 1352309 799662 941585 1272662 1081441 671324 1482724 869770 942422 1529918 734005 1400027 991595 999565 1166862 1122345 1345155 911668 1498016 1280672 963243 1013678 1405412 882291 891263 1117908 952859 912618 1119823 767203 826086 920989 1015643 949459 1018423 773301 842674 897978 801594 1578637 806099 716997 1011787 1068548 957610 1301571 1091701 1351942 834603 985447 993151 1016322 1176115 1171206 1228949 1183492 Aspartyl-L-proline 0 0 0 0 0 0 0 0 0 0 0 0 1238385 1075467 1011843 1369016 1248400 896320 533889 430792 1258849 785072 1054589 1489731 1195175 1247670 835645 736798 1177980 1014919 1098558 1444580 1168156 1070263 609603 555350 615719 1067881 1084811 1163894 987575 1422282 1121272 953360 1281381 1134687 1106496 1547687 1336685 1112139 1248982 1133203 1194126 1368843 748360 1331348 989980 582975 960425 991716 582731 810333 556796 1174851 1667423 1129639 1281342 1009758 1210329 1298658 931609 1149205 1614726 1316814 1258322 1298326 949728 1139874 1432897 1159045 1131138 1006228 724266 879528 1188702 949605 888525 946367 1230758 1405082 1181334 1278117 962322 1058903 1199422 1119124 1180460 1238090 1033402 1309681 1115975 927343 1082757 1362645 1171220 961235 1292757 1119518 1027096 929116 870653 998696 632195 682448 907434 736659 1196608 1075284 1173248 1094343 1010574 1869898 1321122 898297 1103887 1088673 1246847 932988 1120873 1143200 1270577 1305964 1353003 Oxalureate 0 0 0 0 0 0 0 0 0 0 0 0 211176 428679 317824 1188184 1395032 776282 1143241 1478733 570043 226853 176166 1217890 1059634 1208624 1198113 1250460 402413 726424 548884 976593 1324138 1348080 155017 1402260 1117157 979172 292886 487042 533216 758051 892104 594402 1155612 1239976 798640 1306031 1152901 828194 1218912 1606732 1427044 1291726 1311174 1649942 247903 277180 301015 196400 162761 146192 1535227 1849420 1133332 1293307 867328 656300 753430 1027263 685070 1253459 1120908 1226494 1191689 1235787 1178602 1215537 1394617 1325523 1237672 289180 257776 280381 133509 120697 144914 1151461 998523 1294100 1127615 506595 713237 692958 782006 1046257 994723 1069688 1241414 1334512 918358 1119711 1350522 1141628 1467991 1083725 1134721 1323413 1224454 220918 236432 310796 119948 138725 202871 928529 119559 1318350 1231751 1186091 1262318 1450499 1311585 1077842 1119121 986268 1073642 946788 954123 1022825 1162614 1173953 1289010 N-Formimino-L-aspartate_1 0 0 0 0 0 0 0 0 0 0 0 0 1202502 998424 1010442 1042466 852089 801323 779937 956914 1112540 1045967 1306542 1150949 882904 882223 998559 1020738 944242 856420 1048566 1068154 932798 963407 1092111 858388 890155 1058439 1067901 878878 990339 1179444 957989 864406 806994 897299 857982 805905 913626 803430 932096 746317 914182 1029238 863210 900747 1136563 1016021 975457 1122334 1135602 1106943 970421 946801 956322 804874 948155 898035 1014149 947931 969326 913328 977109 1024002 875897 1067886 811081 1006202 972836 866532 899542 1129515 1046337 1086132 1088900 1153147 1180543 995751 1051439 1039492 855847 880045 739218 874376 879238 838367 946503 933242 845021 986441 871895 749994 907778 921656 952048 1086148 856455 797172 935467 1154440 1033198 1116319 997712 995677 1167009 987295 1349869 875594 978224 846509 865719 1907926 1764936 1428452 1596117 1544606 1696515 1501266 1583806 1619670 1616194 1851403 1803852 Proacacipetalin 0 0 0 0 0 0 0 0 0 0 0 0 1611700 1163961 1137181 1628737 1479293 1228215 1202386 1438022 1241987 1165940 1372850 1862918 1548661 1572402 1594627 1389413 1359317 1342496 1340708 1506055 1491216 1790614 1062541 1665028 1406811 1448974 1325867 1179410 1534820 1841141 1482743 1147766 1534275 1567153 1216597 1473719 1453401 1333295 1673981 1576055 1721915 1485218 1410672 1763891 1137826 1085977 1318974 1337236 1190437 1059957 1528007 1912516 1523728 1560097 1495760 1286140 1475271 1415378 1360287 1530879 1483579 1684206 1873945 1579450 1426377 1909339 1866944 1443007 1454654 1108262 802649 1248843 1073794 952250 1351126 1548712 1570804 1776624 1579952 1287877 1218658 1330997 1459422 1389278 1615713 1314879 1486027 1794784 1323380 1394539 1526507 1738457 1481422 1546223 1372272 1461150 1443549 1208643 1138483 1273028 908906 1093251 1235220 1467881 1295033 1826269 1540319 1447256 1440809 1870306 1722658 1281828 1388227 1414066 1490394 1354293 1265481 1512100 1590815 1742217 1825565 Alanyl-Serine 0 0 0 0 0 0 0 0 0 0 0 0 1092833 918417 972848 1212077 855665 789367 945066 915434 954830 830893 1015469 1079508 893171 946966 1131881 808255 852978 908697 914167 1022674 878328 947648 863056 827270 880827 1003557 1032460 922919 1023515 1128928 805064 988388 973458 848809 922056 969386 901296 851279 905978 767715 1005923 957882 777807 998667 994258 807725 862087 1065195 969994 901760 912759 981184 1133134 820214 1010196 770399 997869 817324 880187 895277 928623 848514 912319 953965 862675 859646 931292 861397 1066942 765910 796859 810467 1002650 881995 939182 977958 919513 916988 779816 875906 878751 800539 971581 882466 1054569 906525 756012 892657 794371 727795 828970 935385 984534 911840 920335 976164 901953 914409 841218 1002668 878932 953058 908455 828160 1132917 807138 898167 886771 807701 1987742 1628081 1344150 1442138 1359557 1541732 1261633 1332446 1479353 1549798 1657941 1714451 Hydroxypyruvic acid 64025 62881 67672 66319 61258 66801 61859 51229 60910 74632 62788 68897 271295 302739 252844 842722 621054 402540 893910 1226888 360770 240794 284081 761649 753069 871533 1277749 958579 318094 392842 343008 779623 810706 1565276 498915 1333272 976300 557231 344748 384378 395740 580332 546651 448334 842453 685246 494201 915849 1209642 434838 1471507 1414000 820708 1497403 1263766 1998836 845482 659089 871557 650063 620399 702763 1209893 1825968 567916 769232 626927 527904 596284 670634 501426 869837 911858 800551 887842 936283 728460 824561 929646 897081 856701 839911 393781 330780 804970 437453 317910 944135 801883 777241 706670 396498 500150 388079 563579 750646 683775 1275502 1175429 1597265 1268090 1175244 1445298 1543993 1306922 1323169 1296295 1280781 1257789 792357 768199 790264 529781 608776 666530 1050067 279460 780635 815071 823196 912820 1265272 1038354 840590 831544 864755 915341 816093 815697 782819 1000658 936311 1119440 Neryl rhamnosyl-glucoside 0 0 0 0 0 0 0 0 0 0 0 0 958958 655974 704177 758187 732962 546240 625284 870335 545767 701318 1024777 803927 678002 898718 868348 832414 742158 631709 979153 877388 754042 855493 974006 648701 994480 916022 757038 724546 734798 910084 776934 722982 612318 641709 763342 655784 553737 581532 652851 829712 781512 756598 833419 1000102 991885 788327 1084022 932613 986801 961943 1011804 1113501 796182 583627 596024 706964 872419 587392 644025 865463 725707 758088 686123 818744 632158 887056 695338 683544 781158 600032 727116 883149 813383 906517 833492 868834 821294 926787 604705 693191 579148 654786 808588 687462 785528 777932 554611 963380 522130 602438 864013 890834 807249 776833 785233 739228 875591 953071 1009253 1021733 666792 1086829 1067452 1019712 892587 590543 643824 684067 783837 2040555 1781355 1520091 1807649 1649895 1707216 1427923 1537103 1661941 1786312 1783415 1794757 CHAPS 0 0 0 0 0 0 0 0 0 0 0 0 1601139 1631341 1726723 1572392 1781555 1670358 2060111 1911679 1385804 1726986 1761908 1751641 1540770 1722414 1786100 1790863 1363033 1639828 1813468 1773412 1577202 1766226 1864102 1807541 1796568 1748731 2051917 1871418 1882168 1864686 1775275 1736431 1765426 1768806 1745623 2009597 1555962 1796539 1940667 1900452 1776715 1951281 2122261 1953797 2073516 1973614 1998623 2033292 1973325 2002648 1824849 1803611 1890799 1572226 1900684 1824172 1645587 1990618 1535173 2006588 1677719 2013630 1764623 1797654 1907789 1612344 1846017 1939881 1573404 2014820 1712613 1711335 1849856 1683172 1995654 1682961 1599848 1672589 1508479 1866011 1640043 1799828 1811432 1752777 1721249 2051221 1627836 1772061 1745738 1649426 1558394 2139477 1947131 1979706 1972010 1794447 2084210 2072076 1926418 1985406 2144323 2046384 2132595 1914196 1776798 1565063 1801506 1598950 1607121 1976301 1914338 1539209 1794933 1544117 1835812 1566825 1666478 1688053 1865015 1867074 1982344 Ssioriside 0 0 0 0 0 0 0 0 0 0 0 0 2001613 1627749 1460839 1752986 1614202 1415790 125546 173777 1472014 1682526 1884101 1887967 1517183 1638163 778712 765548 1571935 1395084 1665741 1826517 1542831 1541643 140035 585491 455217 1576917 1827778 1490557 1832212 1843732 1583778 1485610 1632839 1566637 1520993 1635193 1561493 1233626 1503233 995850 1571616 1417634 623892 1455846 708567 461127 1412960 522117 307375 1140161 258782 947133 1633212 1549445 1645467 1764230 1716481 1573944 1604174 1660748 1614234 1607332 1579676 1802831 1352181 1662714 1646295 1589356 1707171 1472857 769203 1768472 1217270 698804 1648493 703391 1601409 1609621 1674862 1524780 1375136 1410998 1578633 1523178 1654851 1645592 1353848 1579774 1441932 1331257 1480069 1274862 1237681 1246629 1313807 1200589 1205342 719802 684177 731719 337507 415630 613314 294516 2195793 1544286 1539926 1556813 1492980 1483510 1297409 1165400 1261563 1172738 1368189 1281425 1224575 1368723 1374613 1453862 1466488 Leu/Thr/Arg 16672 17580 20573 15784 16356 20549 12456 15287 17892 18263 20207 15787 2119204 1891016 1733319 1797958 1872102 1574667 979096 987916 1874816 1738353 2011973 2203515 1704741 1656824 1631469 1382790 1946170 1638261 2087740 2134651 1736611 1725064 1281952 844732 1270949 1991756 1813707 1711306 1836417 1928073 1697444 1695999 1697923 1726504 1648877 1761527 1600764 1708695 1716907 1556294 1706517 1932162 1424792 1808301 1880875 1600074 1718801 2044554 1427605 1662021 1166435 1673820 1858566 1698807 1940003 1640093 1900357 1736042 1777377 1714632 1709130 1663028 1652333 1710183 1626640 1844719 1959117 1637227 1639513 1705217 1350346 1670979 1912366 1591296 1782918 1519708 1832744 1856420 1781631 1812315 1657956 1628295 1765007 1620756 1821796 2023521 1563566 1909022 1704556 1527813 1552225 1730698 1689573 1673596 1865259 1655353 1614798 1731973 1762827 1750349 1375015 1520226 1744035 1512280 2096481 1639028 1599408 1694557 1489129 2100313 1722527 1497676 1562349 1637902 1774794 1645890 1670691 1697138 1713070 1693680 1772502 Arg/Leu/Thr/Ser 0 0 0 0 0 0 0 0 0 0 0 0 1890977 1482091 1463652 1379413 1352659 1194649 1359991 1592426 1264099 1631782 1887795 1482805 1383028 1433555 1604728 1513003 1405762 1355275 1575539 1574796 1321868 1443075 2085483 1406816 1672109 1578127 1647636 1364934 1459048 1628256 1385933 1408089 1368941 1388784 1352287 1515702 1298112 1230745 1444199 1329308 1470005 1417058 1264093 1493484 2035875 1911394 1672245 2210340 2020544 1790718 1725821 1638250 1418665 1276216 1389343 1413936 1723820 1254502 1325125 1514288 1466218 1342996 1351050 1404377 1169188 1565665 1463308 1268282 1455527 1595851 1370963 1596113 1677119 1724447 1683312 1598421 1548845 1511684 1308903 1420304 1198963 1301799 1520913 1248944 1370693 1374552 1159608 1554221 1333104 1181000 1478331 1470635 1468651 1396366 1562476 1380266 1449219 1921472 1901448 1834477 1821949 2025900 2020665 1733152 2182171 1317417 1309231 1363001 1270540 2194239 1700447 1431110 1577625 1500388 1941353 1453532 1552604 1601829 1618828 1800621 1758655 N-Formimino-L-aspartate 0 0 0 0 0 0 0 0 0 0 0 0 1481010 1226836 1147078 1451773 1163201 723170 956471 954678 1138664 1070041 1136443 1522758 1219278 918050 1286081 966157 1136240 881183 869674 1500326 1196475 858358 1345706 963195 900710 1264890 1303070 1060230 889117 1439620 1144789 810535 1249288 1099812 816698 1317792 1216331 960049 1335753 894958 992685 1270169 926563 1136430 1199505 1078316 1018003 1357403 1100846 996985 1131770 830136 1199732 1006004 1294179 1075069 1049466 1181342 980885 1173044 1387578 979159 917113 1264326 970903 976370 1301473 1031016 1067653 1223339 988519 1080857 1358252 1043702 1280750 1028614 1113536 1525360 1250770 1265057 856053 935828 1452612 1122312 986096 1245506 927475 1052883 1208168 855209 1006576 1081692 1035189 755923 1139550 1099042 956745 1274110 1244430 1138798 1045462 1220415 1042950 1063785 1822355 1071759 1309260 1049852 936147 2179060 2263481 1968465 1775008 1947933 1796472 1715633 1807070 1892464 1976258 2339441 1968854 3-Ethylmalate 23645 31491 30038 35408 28712 29513 29941 37590 34858 31954 29239 33148 1984392 1920685 1993337 1959867 1812755 1747928 1654280 1607325 1753944 1687462 2215383 1770914 1559766 1829695 1710434 1558964 1730882 1502368 2126710 2094671 1627408 1786279 1788938 1672570 1819748 2436337 1750240 1824491 1889621 1993648 1618715 1757399 1787237 1495977 1807449 1590019 1584086 1696351 1922443 1671978 1977828 1895573 1678444 1952256 2050269 1920438 2149337 2125347 1772858 2056707 2083006 2198304 2017008 1716549 1789748 1922855 2102222 1481734 1476984 2105935 1610216 1798393 2232452 1836542 1445125 2283866 1740469 1698209 1745105 1909936 1450965 2133884 2179823 1763528 1795966 1524021 1938738 1598196 1578671 1954362 2001873 1949654 1872314 1626742 2141914 1657516 1743901 2047794 1709897 1562603 1713951 1632901 1834707 2035257 1694803 1612288 1954539 1905005 1867062 1829426 1480982 1841452 2026344 1770978 2051236 1467807 1714532 1518720 2115014 1943381 2050660 1839551 1717029 1678888 1961854 1724280 1875703 2027995 2070190 1844416 2359948 N-Acetylglucosamine 6-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 1578747 1425485 1141214 1532155 1131667 900409 1370369 1115813 1371980 1097003 1085714 1705646 1235434 879666 1217614 1160288 1426105 1043858 1190755 1283020 1136870 1055619 1413982 1104490 1147977 1339010 1251575 1366836 1112171 1306735 1115550 1070039 1371581 1099325 969118 1330894 1060911 1092589 1273775 1327811 966570 1244134 1003464 1156378 1618399 1042091 972423 1352829 1248408 920151 1423339 1083775 1592021 1102215 1498516 1261854 1209840 1243044 978597 997687 1232471 1098894 1095980 1322947 1192581 1066166 1209680 1159210 1058234 919303 861986 951719 1262530 940420 1084494 1144606 1362964 1300452 1251491 1144828 1084620 964578 1531958 1247843 998706 1319375 1026660 1356916 1285954 1053542 1128144 1397166 1000128 943514 1450086 1106268 989968 1156895 1170782 1096170 1029049 1290351 1099648 1047084 1590843 1122581 1350382 1076322 988118 2486061 1911810 1718081 1796099 1799983 1952795 1636633 1742627 1994984 1949802 2177318 1979085 Oxalic acid 91437 94268 99414 84829 92444 90774 100146 85511 86252 102177 89247 118670 690251 942418 708910 1704996 1479195 872928 1640982 1910659 1005838 519306 618430 1938557 1620236 1489497 1932478 1779688 1005089 986519 949339 1671603 1734333 1645919 576553 2335956 1179029 1105369 823270 1063021 905178 1458189 1280781 907743 1655308 1394318 1011522 1666219 1667777 1021749 1782863 2206027 1360471 1764962 1988782 1543986 962684 731246 562151 719502 601670 465673 1891885 2297997 1660392 1476639 1563428 1074892 1203320 1526706 1044603 1445825 1966403 1725180 1594830 1837044 1215153 1470502 2254696 1269037 1408760 649234 573776 536552 638775 589842 529676 1523842 1378881 1795276 1709359 998244 1099005 918010 1348691 1267350 1134613 1467803 1486208 1751591 1486942 1535690 1626951 1781562 1743927 1363832 1823489 1708850 1458928 893342 828807 749878 455113 614744 582027 1084156 612228 1663607 1557309 1478992 1719873 2054815 1606068 1365029 1314259 1495536 1755749 1270095 1328495 1432635 1611234 1787668 1783808 N1-Methyl-2-pyridone-5-carboxamide 0 123451 20021 105121 0 13448 19150 40233 64783 61350 13351 77736 1180056 705726 891521 1144010 1149173 1572213 1189302 1396431 1141641 858262 1570321 1394036 952004 1932967 902045 1108220 1250486 889899 1084691 520534 1066438 2102577 1780703 1811766 1572864 1182675 810215 1352982 1334329 1744201 1063412 1480633 1254208 1116386 1728286 1823485 949443 1157275 1754342 1787573 1250484 2051296 845416 1632205 1065610 1409457 1061941 1572868 1140223 120998 1317902 936038 1563685 1229214 1195501 1166221 1246939 494771 1199191 1375098 2719216 1103852 2457303 1771052 2087427 1865351 1561504 921294 1998966 902460 1682139 1111087 1119644 1085284 174858 1077605 1493941 1165345 545341 1517581 1156743 380574 1431517 1034039 104918 1391934 394029 1246578 1598480 1345121 1646480 1091702 977681 1341070 1185421 1436820 1153358 1635592 1365631 1691569 1438587 1051689 897516 1699170 2220188 1396519 1186446 1713099 1000322 1745682 1215077 1443535 1539418 1289996 695506 870637 1229285 1036534 852168 1573357 1017428 Ile/Ile/Asn/Pro/Pro 0 0 0 0 0 0 0 0 0 0 0 0 1697766 1474637 871689 1185350 836575 1089219 1945291 1659315 1039015 909953 1529554 1150930 750392 1137439 1714353 1872420 1406675 1082326 1181662 0 1305084 1320538 2425824 1514403 2057953 1549268 1197878 1056317 989731 1209204 1065904 821281 696204 1614747 1232202 1151535 1445908 1488451 1096365 1813051 0 1452142 1791114 1430869 2183446 2235191 1868367 2830723 2834872 1879591 1686911 1668176 0 814329 0 1266675 1248588 0 1301585 886841 1078361 1345630 1236277 986728 1302876 1713838 1271806 1872479 905768 2230215 2005730 1285969 1694375 2350893 1367112 2257233 1746168 1491385 953494 1063840 862946 1399794 1165790 787014 1058704 899870 1031616 1762370 1222125 2068696 952940 1763985 1596647 1854170 2215140 1971585 1710388 2695182 2728511 2306177 2710954 2750547 2323117 2128742 1251192 0 0 941629 1471653 1488970 1581544 1385094 1277370 1297379 1684170 1080409 1556236 1636607 1407386 1817746 1236713 Flurbiprofen 0 0 0 0 0 0 0 0 0 0 0 0 2445558 1699733 1448847 2267206 1981085 1412227 1464493 2153457 1803140 1952476 1996901 2846512 2255316 2061814 1971629 1878057 1834231 1826690 1648390 2309317 2547356 1907221 1805707 2179913 1495124 2392072 2368648 1808101 1618364 2186196 1887024 1436485 2248638 2170132 1555112 2230216 1820277 1429409 2478295 2547446 1670988 2310403 1922536 2068454 2095338 1723792 1808961 2090551 2008464 1533786 2349355 2225620 2005319 2174847 1951216 2464735 1926009 2395288 1958325 2119947 2168598 2308532 2042839 2298844 1697468 2028404 2595647 1712583 2098941 1748843 1593829 1840186 2051392 1902713 2175066 2231756 2034512 2376861 2282199 1966781 1647865 1529384 2332925 1851477 1994894 2274428 2007649 2310684 807766 1937751 2154724 2033533 2006043 1884939 2047049 2009571 1803051 1999895 1871361 1884990 1586218 1682514 1878083 1677422 2476425 2234806 2504198 1978973 1994544 1475437 1379208 1275138 1291209 1351164 1447663 1323726 1266317 1427172 1359223 1376831 1381957 Glu/Ala/Thr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2743448 1567731 0 0 0 0 0 0 2938415 754779 0 0 0 0 0 67423 1036181 797212 585454 18862 0 0 0 21487 27715 19855 0 25294 0 0 162045 0 276710 586405 0 823295 1229527 361323 995361 1010487 1094398 1450151 1149777 1401144 1470122 1270874 0 0 30085 29176 23617 10428 27560 0 0 0 0 0 0 0 0 97373 0 788359 471976 0 1734859 546871 0 660034 11652 0 0 0 0 0 0 0 0 41656 34229 46018 97485 78563 66111 194358 178553 167257 430455 275858 358949 510543 353973 262484 584135 486960 375986 384016 0 0 0 0 0 381778 324295 235370 268575 263266 302255 253741 272974 294429 300447 334998 306626 Asp/Leu/Asp/Ser 0 0 0 0 0 0 0 0 0 0 0 0 1472287 2677237 2957296 1353432 1107624 1493692 0 0 2824323 1226954 1752617 1269866 1098483 683767 0 0 2544894 2794415 2832909 1208238 1065887 0 0 0 0 1572218 1332296 2369998 2661121 1434238 1735290 2550957 1021321 855382 2189504 733474 288296 1584844 440434 0 919599 0 0 553148 0 0 0 0 0 0 0 0 2578094 1240943 1850428 1405821 1624671 1023268 1171780 1011129 649592 560931 741393 655559 535127 758190 988944 649726 969222 305995 0 1082193 0 0 1218072 0 1073633 1031388 1102637 1934178 2072396 2447311 1522985 1707676 1792961 440084 417799 511776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1583824 1183626 1060934 1100016 1236125 895763 1104431 935706 1000728 870596 791751 838218 866716 853279 956027 1053347 919037 Capric acid 189875 218152 198316 198235 209251 189526 215858 204537 203189 190194 212673 185536 1287120 1109620 787549 1320969 1121411 1155341 2000628 1774674 909061 1598893 2736240 1969975 1419310 1736199 1681559 1340257 1018217 884157 1202159 1167983 1472437 1463486 2378574 1870367 1629693 1709069 1464278 1748039 1949218 1772176 1647566 1397276 1565705 1163900 1299264 1432086 1139876 1013559 1379355 1485840 1350154 1364521 1681920 1436350 1855058 1944820 1758998 1736248 1749623 2973679 1508702 2083294 1615002 1257828 1291280 946229 1284797 1402813 847793 1776236 1540302 1376555 1614905 1556992 2501725 2283929 1648152 1096260 1902933 1531567 1168484 1806649 1413182 1111801 2535768 1978088 2102031 1480181 1394824 2101904 1824032 1405175 1513766 1384912 1517832 1196760 1280790 1554846 1269415 1495291 1406251 1253823 1442980 1583599 1436271 1620971 1637055 1867648 1733392 1593140 1991795 1468075 1813419 1972999 1238132 1294838 1361407 1005896 1190426 1414778 1122168 962491 1053532 1074287 1204834 1021626 1070858 1071682 1060858 1165067 1146368 furaneol glucopyranoside 0 10477 11591 0 10917 8936 8891 0 0 15460 11810 16354 3108797 1269754 1341911 333490 459716 622928 534662 397559 954362 2808351 2993528 463187 379469 312198 387119 369144 1285046 688294 1309810 485560 328859 325256 2182427 394176 558190 1534060 2614054 1377343 1118135 1801626 816100 939642 527108 497280 781063 332547 424335 596384 407161 343739 389391 382521 293355 381230 2705791 2706850 2625021 3077130 2628592 2855655 723546 548082 648075 369982 794538 1499188 1633996 401831 1454585 689588 381133 437803 365094 354976 322875 384449 358846 448806 290164 2670046 2466585 2712089 2810547 2829583 2965059 645995 754580 389669 445630 1167857 688371 1034064 880156 479071 713538 532472 346338 518713 438340 297262 334654 428676 326601 392882 351214 450279 396052 3155068 2646844 2459024 2513909 2837900 2814295 690395 2770342 390766 378163 414273 321465 1051089 855688 856854 761634 847282 892362 839748 905122 872592 868907 943442 919885 N-hydroxy-L-pipecolate 19335 46109 52089 57326 25131 29987 42319 42626 43528 28157 38229 43262 2505564 2391178 2220343 2236390 2715051 2206583 1691318 1796831 2532344 2107639 2387592 2593464 2348683 2287673 1955930 1757034 2299714 2182375 2755575 2451036 2517866 3195544 1686643 1957336 1730935 2381043 2130188 2615647 2669371 2166903 2568015 2306649 2188335 2396050 2294529 2290880 2217301 1958807 2375461 2002817 2965034 2330881 2097974 2473816 1515623 1630578 2085595 2116220 1491072 2007473 1941487 2332861 2350502 2263644 2410217 2284353 3007751 2208918 2114835 2648210 2327928 2547659 2348027 2260456 2245480 2386067 2517617 2404635 2379085 2021342 1534364 2421753 1829301 1737568 2109644 1824449 2538115 2591699 2168553 2484808 2169055 2221259 2555993 2407404 2167700 2687912 2165983 2987282 2139220 1932998 2239246 2360401 2200202 1989461 2112025 2051828 2031924 1521513 1696210 1784200 1658335 1759229 1742197 1761039 2345319 2431934 2211566 2390080 1949350 2275196 2428873 1883670 1983576 1806785 2164612 1877804 2015915 2040824 2171275 2140587 2412902 3-Hydroxyhexobarbital_1 0 28238 0 23537 0 0 0 13318 38758 0 0 0 2290587 2673065 1715132 2223083 2502119 2498650 2413371 2547681 2215328 1873578 2362130 3223726 2193776 2239691 2308352 2920857 1367310 2521076 1707446 2037076 2183673 2271266 1734431 2063042 2429149 3314381 2487837 2822630 2124680 2496644 1360602 1895889 1979729 2906708 1301056 1700599 2536615 2005553 2083821 2012376 2207390 2396036 3317224 2908875 1612191 2280125 1777691 2725284 2914222 1870979 2379953 2449444 1964702 1925449 2032836 2052460 2450709 1608144 1768408 2030476 3126115 3170800 2202133 2470896 2093583 2441670 3364949 3174161 2477898 2190078 1884974 1959885 3119911 1630216 2191844 2050144 1784302 1871927 2200256 2160811 1529930 1778361 2122790 2462922 2438448 2577327 2460284 2415666 2070575 1905278 1510061 1838018 1971221 2237187 2770274 2882211 2439308 2258242 1753053 1968930 1780795 2219154 2221122 2250592 1943838 2771311 1874717 3106227 2162760 2098835 2325489 1855686 1978151 2465001 1823580 2135794 1567148 2228329 1582488 2957000 2017952 8-Oxodeoxycoformycin 0 0 0 0 0 0 0 0 0 0 0 0 3671087 2664994 2719304 1828846 1872596 2218937 1908087 2371383 2262508 3339573 3717280 2443466 2293193 2183716 2340713 2100209 2609559 2159682 2782131 2299687 2279917 2223159 3223337 2331438 2358002 2683118 3356727 2677131 2461325 2714497 2370095 2467609 1884550 2171644 2288925 1807140 1842171 2097973 1910250 2251463 1903893 2040652 1967505 2068037 3409989 3046069 3065157 3333404 3082186 2953818 2480507 2525084 2164907 2253441 2094701 2786817 2993036 2102897 2693260 2497862 2101922 2269314 2105361 2259042 1773115 2022228 2399713 1762266 1996260 3015648 2602996 3111732 3294887 3213491 3211056 2386922 2508404 2172251 2243711 2535641 1956977 2334675 2672764 2285112 2726168 2302064 2024036 2341331 2179403 1932428 2271872 2167485 1996459 2125729 2215358 1899295 2263102 3374386 2938291 3270308 2879217 3113176 3776956 2601910 3507278 2123557 2075460 2204791 2042179 2930295 2710281 2495880 2769907 2286085 2704087 2487791 2386431 2457305 2514394 2763977 2723909 Ala/Cys/Phe/His/Ile 0 0 0 0 0 0 0 0 0 0 0 0 3516301 2828322 2803045 3128414 2587704 2169082 1765540 1661138 2777655 2370270 3360264 3362323 2485213 2538564 2561115 2014890 2718482 2450151 3007673 3196960 2522780 2494184 2211997 1912405 2139902 2902947 2910097 2642878 3021639 3306564 2482647 2638043 2624617 2507260 2643031 2677514 2532044 2441351 2669636 2260697 2802056 2752706 1758590 2933491 2774432 2076705 2726818 2692103 2301622 2449979 2050108 2400242 3266183 2436142 2929428 2576899 3119633 2461341 2551346 2740700 2920242 2554298 2652003 2499425 2233829 2871549 2934665 2283890 2926806 2455360 1819363 2749378 2602864 2049761 3141667 2127576 2892517 3169469 2453502 2827044 2359717 2576693 2847698 2494942 2728629 2835883 2084376 3026605 2460364 2187639 2506013 2692906 2405141 2374213 2796445 2437893 2301161 2529476 2460362 2782866 2054429 2309892 2559969 2271103 3888741 2436291 2731977 2248511 2381907 3752669 3262341 2413837 2502159 2423256 2904696 1996694 2251109 2624072 2761540 3162948 3318499 Rhamnose 0 0 0 0 0 0 0 0 0 0 0 0 0 57561 0 0 0 242652 49499 0 0 0 0 0 0 178210 0 104580 0 0 0 93142 662371 167695 416530 205754 1324039 92164 2340300 128722 91783 287701 377851 3962378 798341 104744 691251 1973721 162146 220471 92944 129452 0 99492 237317 2294647 203495 623013 244396 170734 180787 552502 176894 142669 67685 104422 120198 2846781 269123 1987558 3055905 256215 0 124405 172686 0 75589 100325 175314 403859 181926 133408 237632 541546 1389360 815427 1834420 88414 592754 251362 102370 0 66174 0 2842347 1526392 1828719 86978 147152 0 73342 71162 126189 901564 161647 65265 47930 0 57157 704378 147112 177325 178598 377875 210623 792422 170977 371879 68112 116426 0 544291 515771 399961 435645 450664 467317 382196 421817 435045 494946 518989 486144 arabinonate 0 0 0 0 27917 0 27929 0 0 31606 0 24562 1130883 1127346 798455 2193592 1892025 1192374 1398964 1957546 1187056 852062 1020716 2336992 2375288 2387761 2388588 2181635 934853 1225274 1258642 2091670 2284632 2313705 775428 2413297 1538179 1659492 1138755 1465510 1404253 1632575 1738583 1139513 2039890 1887076 1219838 2258572 2109900 1191479 2401974 2341050 1968128 2196119 2219845 2411850 1218823 907105 923513 973602 783811 769517 2010858 2875744 1979956 1811214 1867349 1588681 1625113 1907594 1545184 2261913 2093530 2281242 2225483 2479161 1805144 2205301 2874553 1855567 2352155 869942 815185 937015 902311 804684 1031761 1933507 2002959 2297981 2138541 1270916 1140523 1238924 1561811 1713072 1770244 1839292 2142900 2298973 1815076 1792545 2354440 2360745 1844855 1931058 2348742 2022975 1913406 1092200 943244 1052335 983788 915701 972539 1581005 1035397 2325537 2342237 2077398 2226019 3972140 3389079 2744862 3008809 2920768 3388627 2627998 2890571 3076032 3197338 3405868 3495490 FA methyl(16:1) 0 0 0 0 0 0 0 0 0 0 0 0 24128 0 25429 36104 0 24371 3224720 1811557 22551 0 69395 0 0 33009 2805516 591973 0 27589 35728 0 0 59718 4063165 3858970 1693800 0 0 0 0 27157 36152 0 0 0 53904 0 34470 26217 27214 276459 34592 242778 483911 19353 210322 792491 255574 928401 1336203 383253 2613561 431043 43935 21903 0 0 20440 18591 0 29013 28507 39596 76177 0 0 49901 0 0 30594 59267 167393 0 430455 612781 0 378003 45289 44928 88986 0 0 28430 0 0 0 0 0 0 14445 21456 74046 51276 46870 58855 209284 116423 209708 560392 306336 156658 613280 552125 302556 451142 26359 20637 39522 61878 16661 327260 298032 254652 282837 249609 287415 247857 323494 302841 253677 290254 285756 2,4-didehydro-3-deoxy-L-rhamnonate 13010 17599 13027 11307 16435 15417 17105 11960 17143 15760 18013 17572 3907685 653032 1318879 277194 197944 222638 126323 119088 328781 3216866 3274350 214736 181463 173906 143997 99634 536812 296503 561389 240809 197838 128977 124011 102329 122962 1476680 2865450 507510 1122688 1541000 321780 535167 252645 187811 206855 225761 185357 173096 160915 132996 276750 177443 108257 186465 579723 350482 1043272 510207 251905 701353 111580 224648 267570 180463 242502 1255079 1585229 234661 1094388 226469 208688 228711 250027 234264 189409 196678 249365 216151 203543 1198158 563284 2887434 907018 654304 3191817 116105 230660 227280 226118 442878 136841 378445 387922 179616 381096 212378 143655 220768 187857 128394 184575 184144 132201 138345 138605 172628 151452 431145 463370 475860 186112 293661 373825 110124 4068546 127566 252886 284152 271554 410816 381160 342443 320824 347056 427771 326351 370363 373069 454196 451694 490972 Ile/Cys/Ser 0 0 0 0 0 0 0 0 0 0 0 0 696338 1386899 1042170 3781290 3483796 2125650 2507960 3700817 1764466 713440 624227 4165603 3280074 3706803 4095205 3283156 1415738 1909034 1702774 3932975 3780164 3701071 471814 4059228 2938648 2254754 1081334 1726992 1623563 2361852 2557988 1748431 3386927 3156440 2317660 3498785 3295488 2031159 3465644 3713235 3493082 3623707 3307904 3715668 844035 715919 716134 538860 542526 448180 3759927 4104260 2956471 3780789 2881687 2057530 2051313 3087197 1966223 3435383 3927276 3606849 3671346 3826560 3322160 3922462 4145390 3316397 3897211 843565 671711 920320 513673 461887 551980 3473758 3506997 3480517 3489272 1801400 2173404 1774489 2497710 2992116 2546794 3207563 3441014 3695958 3217671 3766124 3654075 3283888 3721978 3274281 3990160 3530106 3250824 863387 777306 812584 522714 611391 570046 2487682 516429 3823288 3565399 3462731 3266001 3313616 3039079 2710233 2817100 2725625 2909648 2727459 2614827 2992207 3127860 2755872 3179358 Ala/Ala/Ile/Arg/Arg 0 0 0 0 0 0 0 0 0 0 0 0 3331113 2588405 2063325 3424181 3379040 2231796 0 0 2502231 2498228 3346169 3107876 3292680 2458948 0 519098 1868353 2084032 3337973 4243362 3728934 1216628 0 0 0 2965063 2590671 2867624 3182902 3907571 2844252 2643940 2253356 2580675 2777147 2752254 2957156 1996796 2464949 896836 4468591 967364 941398 1977304 0 0 1014003 0 0 0 0 334930 2581125 2849484 2729735 2495714 3026044 3224998 2882017 2831313 2801841 4105366 3507627 3775101 2801123 3216899 4004370 2500857 2758696 0 890304 2366766 0 950104 3831241 604448 3308485 3911256 2720074 2908002 2568690 2975946 3456324 2671652 2422819 2039567 2452954 2822726 1258987 1216786 1293380 688000 0 0 0 0 831243 0 0 0 0 0 0 0 2779298 2650440 3050836 3211709 2892461 2836119 1738406 1365062 1970103 2060423 1979850 1935065 1109506 1856505 1803953 2163466 2410590 2-deoxy-3-dehydro-D-ribonate 43622 51777 41932 40594 43752 45189 40608 43761 36269 43115 44537 50766 1214039 1211439 1227075 2157548 1891095 1871079 3816774 3825531 1613253 917424 1172755 2319095 1761287 1941998 4350749 4010660 1315441 1516689 1679641 2055882 1748261 3017389 2620135 4003415 4563953 1757014 1244821 1423820 1603630 1981385 1852366 1636185 2002297 2157642 1792133 2186259 2853663 1681516 3220255 3983540 2113390 4511610 3971209 3485851 2692950 2330606 2626053 3012063 2407981 3181893 4348384 4720439 1829303 1565837 2029190 1521439 2323324 1773523 1400916 2188692 2304925 2021414 2156861 2268425 1877961 2243857 2543547 2236821 2338566 1703093 1852567 963603 2251397 2312780 1012074 3961881 2142121 2232437 2123175 1394272 1310495 1535348 4040101 3136204 1937978 2950720 2286057 3148400 2767221 2535630 3000970 3778802 3819592 4112907 4168539 3571300 4493278 2765079 2419715 2994026 2321539 2317074 3230131 4351670 946338 1896699 1959108 1595392 1779306 2864056 2728588 2016994 2279621 2099715 2398096 2072018 2206020 2270393 2412496 2728839 2881744 xi-gamma-Undecalactone 11965 0 10853 13674 9658 11783 9391 10210 11851 10532 11223 10115 0 0 49151 0 0 58479 3895741 3289690 0 0 129807 0 0 59644 2227620 2190867 0 0 66484 0 69243 395173 3944368 4097357 4737695 100563 92660 37840 76911 78177 66418 62820 43575 67184 69874 45000 147617 53669 147824 252127 37523 690098 1102376 110745 1842436 2457365 507429 2576595 2988318 956434 3322467 1482526 70898 69894 50658 41303 79748 61184 40400 85426 33864 58837 62998 32456 65138 72005 31002 48440 51040 517427 1160780 83014 1148857 1500087 68565 1923439 90933 67471 26652 72582 71328 74736 61801 80020 107824 172621 143651 201938 362457 359746 399616 557117 626110 656931 849692 962623 1020235 1730460 1648979 2032222 2188553 2391340 2718175 3457513 58732 98713 56251 0 50916 924295 775149 717830 692234 674791 844244 731148 736767 812311 758248 807606 838585 Adrenochrome o-semiquinone 16302 25113 27183 30100 11939 32787 14029 21405 23018 0 25428 16566 2510880 3215588 2590954 2996717 3041307 3016130 4504255 4508418 3012424 2190044 2401772 3363810 3045862 3144319 4038255 3858245 2779265 2925594 3149690 2994916 3213340 3243153 3350718 4488267 4172642 2752766 2624816 2779779 2936289 3007263 2871800 3036056 2864416 3143067 2848380 2816956 3234957 2882898 3163498 3731104 2922772 3165696 3822854 3221618 2966952 3005244 2788682 3029611 3261534 2536866 4758436 4310637 3412986 3008647 3287402 2527154 2770375 3006860 2592353 3078453 3045799 3078728 2906318 3140525 2685607 2971072 3407358 2895335 2730807 2421809 2367675 2198572 2751727 2612489 2302282 3676512 2990914 3051025 3027939 2819569 2775695 2962946 3100551 3239002 2921442 2986103 2950681 3224231 2910895 3188155 3115984 3409008 3408919 3418090 3542765 3426132 3463235 3036868 2876744 3115642 2853008 2839447 3041680 3685513 2278404 3128228 2847494 2811140 3036010 3607620 3312930 2914541 3069785 3164898 3093199 2785065 2773735 3176000 3227718 3148620 3217491 3-Oxo-carbofuran 0 0 0 0 0 0 0 0 0 0 0 0 3911564 3735255 3965427 3036615 2628017 3077551 2062121 1729349 3565259 3600173 4752996 3234300 2977709 2870459 2061019 2008624 3741140 3417078 4190920 3243076 2695287 2025197 2594588 1829334 2033205 3454378 3907609 3245410 3676209 3603575 3085099 3204897 3154132 2901603 3431117 2760534 2576005 3221804 2416735 1929731 3659442 2379362 1885777 2807612 2995124 2307006 3004725 2911396 2638128 3011176 2010116 2309188 3977600 2740651 3277706 3388689 3902775 3025498 3129852 3031826 3333084 2537653 3283941 3003687 2525616 2961917 3535553 2560484 2982383 3037187 2486711 4016921 3102712 3229813 4927255 2241261 3742290 3007348 2636703 3438909 2771114 3815173 2883067 3145378 3612845 2407531 2166745 2567546 1838337 1906895 1897135 1963731 1972716 1795700 1841223 1840367 2036141 2662678 2387387 2706423 2271675 2364944 2989458 2453950 4053850 2959525 2632704 2585044 2680555 3097576 3283001 2106775 2765887 2759318 2951678 2296701 2276483 2611771 2787496 2692668 3032439 4-Hydroxybenzoic acid 23558 32089 41143 45376 24413 28522 33365 42559 39964 37001 34945 40166 361025 404895 333928 1986470 1838998 651601 2406729 4051183 529776 262432 298540 1961001 1991645 1910738 4560533 3959065 391107 625869 468777 1663521 2108697 3926193 938438 4854681 2868791 1630217 579258 725436 628218 1937335 2175954 1160810 1913457 2672902 861028 2001553 3712758 691687 3850015 4255287 2323342 4168769 4169907 3729822 1265816 1359062 1139187 1025158 997288 826466 4240202 4864667 1013610 1846004 2229467 1792828 1724612 1930956 1679101 2018796 1784694 2015871 2016884 2163633 1710308 1979721 2440593 3452371 1768956 1151394 1265598 425496 878828 885775 279658 3950261 1905468 2093604 1926005 694102 997198 661902 2122865 2484787 2206294 3269632 3441127 3773567 3142555 3625331 3578197 3838475 4001752 3597905 4164256 4021246 3649234 1136017 1311113 1224505 853389 1099653 1045390 2403825 238630 2047270 2040366 2388104 2018190 2621186 2483017 1993772 2042837 2076273 2334084 2030256 2143659 2270723 2127470 2309488 2687792 9,10-dibromo-stearic acid 0 0 0 0 0 0 0 0 0 0 0 0 4213333 3684072 2644358 3567388 3136387 1775312 2013168 2034550 3834010 2322953 3266756 4760576 3109803 1986367 2576094 1927142 3233815 3536930 3025471 4267348 3032613 1570623 1945376 2288400 1420994 2453303 3030496 3429450 2752428 3837064 2935858 2170832 2704172 2816620 2335123 2688417 2299160 2049336 2392634 2257827 2209556 2335498 1624641 2423534 2450307 1706481 1709389 2501241 1754656 1666757 2979846 2153765 5279518 2465418 3510123 2598606 2690864 2184084 2104804 2314395 3459388 3270074 1941593 3381777 1989459 2505664 4271130 2314192 2126427 1650053 1116090 1997429 1915548 1807288 2056633 2383953 2436687 3921565 2949996 3645036 2335727 1830579 3079940 2615760 2164490 2405838 1621577 1806813 1533078 1463708 1369741 2550434 2325707 1258677 2329424 2039129 1495247 2004109 1976194 1306492 1298243 1999195 1812890 1399923 4443663 2724093 2651333 2692378 1749267 4430501 2226976 1135156 1408086 1447574 2591075 1370271 1978647 2417930 1590922 2298893 2271942 Butyric acid 51816 52136 55182 55729 47112 45668 49204 56840 58662 50739 56566 52488 1006562 1185989 1009070 1351000 1731963 1201921 3950833 4169153 1071606 720724 1063099 1802826 1739994 1723091 3342937 2880159 1065129 1106125 1483930 1619228 1458396 2246787 4141254 5147339 5322477 1180166 842022 1338460 1653157 1205184 1420326 1236114 1471674 1519413 1198493 1211906 1513527 1569129 1808299 2424373 1704576 2278032 2740619 1513656 2450667 2616312 1956809 3194209 2610069 2274021 3837438 3742562 1564991 1599270 1902380 1141940 1379592 1392199 1198261 1450740 1363987 1768453 1523972 1569112 1280857 1511379 1898859 1449965 1575994 1312256 1430610 1113675 1501664 1280931 1019121 2405120 1350648 1733368 1512482 1266402 1392604 1291597 1391998 1644503 1513696 1481928 1792980 1805506 1526617 1980903 2099051 2575170 2421364 2516835 3105195 2969328 3363387 3726056 3501722 3849847 3793709 3841451 3962204 4930581 890298 1866302 1573854 1688388 1400914 2132199 2131027 1924401 2130587 1557017 2347280 1835094 1861721 2131980 1960994 2172033 2161701 dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose 0 0 0 0 0 0 0 0 0 0 0 0 2350904 2317084 4508354 2726277 2679168 5403595 2508074 2540140 2852148 2854810 4208372 2247933 2388995 3967366 2458856 2396666 2401737 3474045 4053651 2296054 2205706 4218852 2499089 2551836 3904198 3199019 2172474 2982177 3889882 2562308 2722889 4115165 2720043 2879168 4686376 2046016 2485526 3162608 2234889 2419832 3840142 2377772 2041719 3473875 2337750 2809813 4042373 2507186 2560478 3574680 2392930 3239727 2358532 2978291 2159481 2562597 3174211 2367718 2707278 4104198 2481831 3130396 3900191 2472580 3023855 3927439 2361812 3210857 4108476 2600650 2426943 4119139 2151210 2809262 3301893 2531132 3047690 2153027 2305186 2376697 3204310 3336636 1939541 2734701 3600707 2385371 2843569 3143435 2136979 2547840 2643550 2397275 2968413 3882435 2014822 2593721 3139839 2537312 2379713 3286426 2488271 2360336 3651535 3073827 2393317 2846599 2592771 3176449 3061377 655631 806442 964061 899528 1024617 868985 762828 712433 690743 886504 740537 630115 2-hydroxy-5-oxoproline_1 23149 27836 28551 24052 26691 25599 23906 30619 25195 23748 22776 28075 3589448 3693366 3328096 4122418 4350183 3494775 3323690 4008599 3260670 3094016 3641718 4874871 4158624 4513198 4497843 4033668 3476374 3692469 4013248 4257933 4612827 4749417 2763177 4264338 3748444 4047572 3527681 3122082 3489896 4029498 3902545 3372992 3862514 4250400 3759326 3691429 4208481 3472913 4261639 4374116 4145960 4595774 4185395 4602378 3140090 2899775 3284654 3014770 2769119 2558306 4695451 5445984 4127567 4641011 4029567 3587373 4130754 3903342 3750219 4244619 3902993 4294275 4494632 4469250 3867904 4363198 5009298 4100227 4352902 2915731 2378818 3437357 2985028 2879151 3106018 4273798 4294528 4613966 4133637 3476645 3674119 3821190 3757951 3919454 4296441 3985543 4196581 4939424 3340780 3848516 4310766 4351730 4725406 4202368 4727675 4149587 4599202 2994128 3029026 3127075 2735278 2718521 2915999 3667242 3083199 4293161 4217611 4307322 4480946 4527959 4539549 3543397 4049844 3697643 4243649 3464414 3686286 3942599 4135502 4424477 4414718 (R) 2,3-Dihydroxy-3-methylvalerate 12075 43710 41016 52387 16569 10373 16371 18868 36929 15499 14046 24893 1977357 2035633 2221855 2115319 2160996 1867629 3294101 3336115 1898674 1720165 2339467 2554357 2539687 2611519 3013931 5445441 1828326 1935559 2502844 2347768 2188632 2615432 1811541 2849706 2260330 2240002 2109327 2328551 1914986 2444522 2093254 1927168 2007183 2631144 2288685 1982165 3214730 2120076 3105422 3554387 2299430 3418182 3548681 2517699 3562534 3092184 2406449 3714984 2963447 2271567 3222846 3869374 2217232 2094428 2329270 2192338 2518784 1853431 1977386 2486774 2431681 2505417 2294915 2506349 1758207 2627064 2892307 2624480 2133345 1674565 4712957 1601119 1976268 5438173 1655914 5473603 2343040 2229751 2116262 2037087 2048783 2171470 2458019 2287462 2118917 2475613 2143530 2505771 1994240 2381558 2224717 2244739 2519247 2146420 2585114 2006830 2705053 2302229 1988344 1706850 1877629 2297669 2053775 2213485 1673401 2063520 2190281 2101716 2150002 2870613 2591311 2062689 2508411 2104983 2484545 2069913 2189294 2284122 2399560 2521518 2621058 methyl diphosphate 0 0 0 0 0 0 0 0 0 0 0 0 5261001 4491208 5351983 4953534 4397258 5550464 4646324 4781561 4771810 4501686 5404474 4744888 4534340 4733428 4523579 4391967 4827258 5487738 4783582 4596055 4652321 5471623 3898455 3801281 4285123 5092046 4456509 4792730 5283568 5223341 4586382 4096713 4808291 4552906 5324339 3907088 4959973 4667577 3908389 4398925 5016653 4433241 4438212 4920868 4669734 4490624 4833188 4819202 4502074 4634794 4173258 5242341 4582286 4585826 4767001 4515088 5162639 4130142 4295027 4532524 4795021 4587463 4907654 4200888 4437272 5376251 4537335 4100207 5242074 4227289 3741505 4703665 4226338 4696313 4202645 4434208 4673523 4587003 4475570 4670459 4764599 4931210 3693376 4670354 5483908 4343746 4614933 4584368 4288850 4211002 4424858 4480015 4605224 4824084 4555663 4218915 4495843 4334161 4059361 4493662 3740957 3460109 4894469 4310833 4641487 4536292 4344856 4761112 4379269 138493 132464 180718 154020 166046 130056 205733 135756 121990 169853 132094 169753 Ile/Arg/Thr/Thr/Val 0 0 0 0 0 0 0 0 0 0 0 0 5282765 3396395 3531176 4063374 3860280 2904397 1285105 1776298 3540680 4247996 5121653 4199331 3817379 3851577 2966968 2252458 3390488 3220288 3677074 4248171 3613518 4052125 2162557 1868452 2413242 4461620 4781588 3421085 3599089 4802196 3454099 3213876 3918831 3652959 2907229 4108590 3394909 2913221 3971757 3029476 4017166 3451627 2479011 4031091 3108650 2336328 3977513 2571301 1927585 3511335 2032944 2913693 3313577 3713002 3657446 4290481 4483581 3561980 3776049 4040750 4218344 3772653 3915176 3572102 3427463 3953376 4259502 3470807 3954662 4190089 2696132 4578746 4187237 2927187 4905384 2496170 4207107 4012585 3721085 3657032 2934679 3387759 4105989 3475672 3540178 4068080 3354050 4176299 3563646 3307581 3709503 3763734 3528410 3399199 3627880 3349706 3475187 3411973 3259043 3672900 2658696 2917600 3478996 2525291 5563636 3523420 3665282 3625683 3717585 4134850 3688175 3084618 3178550 3062714 3583705 3167614 3168223 3391715 3573581 3843193 3667898 Phosphophosphinate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355763 5268953 4674724 0 0 0 0 0 386526 4132330 3949521 0 0 0 0 0 0 4084788 4641449 5082272 0 0 0 0 0 0 0 118351 187780 143267 599655 603094 536594 428916 2031939 346101 1611998 2583434 0 4322477 3214977 1281368 4898288 3856357 2085292 5641503 3425388 0 0 0 0 0 96953 0 69041 632897 822316 563420 426347 557496 314127 213014 172650 187272 111088 1769376 0 1281701 2393568 0 3842393 0 0 0 0 0 0 0 0 0 0 0 0 174912 129192 64168 1009983 653604 275213 1702870 1839207 1033815 3444163 2934419 2886336 3125236 3409993 3797922 3881330 0 0 0 0 0 1494031 1531939 1080096 951752 820111 1226708 768292 843102 902692 1218921 1325155 1434742 N-Acetylglutamic acid 0 0 0 0 0 0 0 0 0 0 0 0 645899 343198 243161 631964 495262 208594 1362568 1595973 375286 350488 496828 1021400 637919 505986 1751002 1739120 404515 325976 358462 872752 664124 617169 1551225 1219245 988193 516431 713610 489221 304525 750589 527323 247195 601730 447069 206501 737757 817528 326229 1024744 1556390 464696 1420762 1386886 703381 1939397 1061113 947175 1745175 1416940 1087842 1748100 1183205 414798 460726 524055 512881 510929 702208 391372 552892 709667 661302 471796 734372 466077 437960 723465 511061 528944 1019914 867243 410380 1628860 1115484 597688 1959570 671960 687918 564777 431683 328357 314329 612388 408306 414644 1081621 603057 994242 970759 1044851 936268 1038574 767597 690006 1236906 877394 744907 1054290 1062181 1001507 753574 1032962 833874 906075 748767 513506 684086 501801 503286 5698899 5400159 3955923 4642245 3788501 4725612 3415178 3796885 4600395 4830649 5400597 5163267 a phenothiazine 0 0 0 0 0 0 0 0 0 0 0 0 4707667 3985406 3251825 4343437 4304289 3181069 5754887 4968864 4601715 3452643 3122082 4494014 4013966 3074182 5222146 4711655 4082069 4137400 3223189 4236869 3945550 2852413 5350294 5055460 3858449 3459500 4165747 4245920 3421050 4424101 3975083 3089063 3942478 4096107 3136012 3752201 4055743 3324147 4373602 4324722 3091406 4537227 4418695 3106122 4796325 4715579 3500968 5020711 4693462 3197282 4986473 3771444 4245286 3874843 4853127 3916489 3710483 3603239 3566572 2895628 4126478 3808335 3009677 3809052 3654575 3390217 4518180 3977052 3250938 3917594 3698145 3092746 4125826 3905677 3102261 4531381 3414723 4401712 3680850 4314817 3772629 3468870 3998143 3786605 3527711 4044232 3575629 3136225 3731050 3787320 3076624 4609651 3854211 2706166 4544585 4112647 3349085 4631906 4104442 3792561 4872537 4320218 3685876 3816387 4095403 3616719 3847317 3768254 3062609 1602381 1332703 1077677 1017771 1246314 1415908 1215137 1421918 1229080 1303528 1426015 1431228 Palmitoleic acid 20940 23125 19384 19704 24741 20074 19757 16221 19960 19965 20726 19763 66969 39945 127730 147557 63539 77993 3452493 2247645 93223 55081 304293 62480 66854 137641 1972766 1061465 43711 67152 186301 64987 67647 340507 5767922 5419692 1440094 37211 50299 64334 48136 57818 102611 74450 64970 34767 275093 21838 76581 59327 71078 570739 181240 436142 755187 49719 342124 1303346 578197 1065867 2206517 720964 3604138 673310 218890 139132 46619 58505 118562 61364 43434 154768 103954 101393 311833 27530 30008 317184 33852 37328 111783 135198 351371 55120 376988 1062293 64865 659025 162857 207546 315185 25778 22250 100795 77429 26896 42825 29015 56951 38654 60442 63069 317023 109040 112832 255452 475856 169654 388081 947690 494709 193194 994747 765705 336279 489069 110517 90217 119813 244771 59410 544682 472248 390092 458423 399356 437042 379002 386866 442356 429806 462565 479575 Threoninyl-Proline 0 0 0 0 0 0 0 0 0 0 0 0 2818820 2575050 2331768 1904266 3441366 1806480 1893674 1808814 3954086 1925723 3772443 2487950 1918744 1956265 1941236 1748439 4620848 4037851 2955850 2259530 3838756 1966193 1656868 1753159 1945739 3797711 2105611 2339233 3496851 4093087 3689268 2543171 1635617 1808099 2187362 3426081 2806425 2191183 3261615 2073934 1644160 1612536 1632415 2069100 2030441 1757614 2048277 2039791 1866469 1642804 2415110 2324116 4934106 3887361 2089446 1797372 3162627 3669141 3429434 1943331 3684938 2805015 2806299 3949255 2757414 2281403 2199584 1480766 3328736 2881776 1412119 2993602 1986396 1613179 2087735 2004232 2165649 3600705 3418024 3629987 2744521 2119557 3531979 3358012 2054357 3309441 2692842 2116754 3120960 2278034 2437197 1859020 1980927 2328993 1909816 1633672 2156774 1872011 1899409 2071907 1585455 1750444 2168122 1775513 5796184 3041561 3451749 3426751 1660271 4393044 3115821 2350771 2824200 2762956 3828394 2407809 3166984 2945460 3087954 3196728 3260904 Cys/Phe/Gly/His/Ile 0 0 0 0 0 0 0 0 0 0 0 0 5381693 4755047 5051314 4652213 3965123 3859932 764729 625107 5080344 4362771 5536252 4962301 3875876 3658044 934171 948207 4619506 4224643 5089066 4530947 3774117 1299265 484616 614416 577686 4410724 4654926 4466590 4896604 5087751 3908067 4251398 3878646 3533559 4516999 4197333 2992875 4080594 3240222 1207977 4143689 2133688 884323 4012846 1522066 730433 2392073 1135282 609234 1613787 869778 1283752 5558656 3394630 4382756 3790059 4662121 3441371 3712017 3844697 4513294 3711518 3829042 3943922 3517084 4211889 4212286 3568654 4181431 3178629 1364162 4976627 1946970 1263176 4761407 1225715 4702477 4407592 3763526 4588878 3695858 4180191 4426774 3572671 4403231 2374857 1844576 2334573 1051852 1060197 1153413 725384 701540 738551 670827 596549 671612 627917 569731 651692 552838 582782 575890 554339 5980392 3666317 3714243 3597366 3530046 4184694 3439055 2695307 2867956 2542662 3147301 2501194 2660517 3010954 3134531 3357132 3415351 Mesylate 560715 697691 710853 747948 551321 570984 613003 608161 675416 634065 661401 700453 1029738 1119072 1028969 3908293 3563332 1618221 1676685 3890574 1213543 1093999 1374331 3651333 3722513 4621545 3932154 3121962 1128876 1512837 1461336 2982254 3764104 3748556 993342 4239165 2176870 2694533 1160286 1243099 1626775 2374665 2416021 1623607 3221433 3175379 1944717 3738973 3153645 1593839 3908880 3947809 3730057 3304655 3774007 4192548 1149028 1314983 1374904 961128 986008 1124264 4051004 5946311 2179249 3607818 2406093 2170649 3013990 3066143 2120120 4612203 4025856 3724749 4299144 4177700 3390404 4440285 4471326 3109553 3931224 1265259 1062938 1273100 886435 1071556 978078 3730842 3510279 3775378 3604999 1355299 2025966 1493719 2020183 2725481 2654158 2576819 3160977 4028193 2387218 3261995 3593959 3373448 3719272 3337618 3164677 4015165 3388877 1333883 1272704 1540480 809664 1078708 1240909 2121897 873320 4163747 4143388 3679603 4024127 4066243 4080907 3064982 3262809 2799827 3634982 2964914 2878840 3052928 3356655 4145669 3883643 Dodecanoic acid 359487 352518 349084 340591 322370 344675 321722 336139 369762 357205 336602 309785 1057708 676961 741137 1066115 799849 971135 1695995 1636542 749165 987506 1759925 1406630 1349923 1309973 1187700 961532 1506797 1180740 1124123 863034 1511160 1566168 1378837 1581856 1406509 1005837 1819677 2117323 1056780 1196141 3437803 1106004 914061 895960 2834056 613285 616373 603720 1094738 1749498 754924 1769494 781981 1205616 1395275 1626481 1627608 1572338 1310588 6314261 1423334 1514562 5005208 2155205 1009498 817402 1396480 974308 1254118 1436548 1453282 1083454 1176285 1284323 3314600 1075065 1266221 1340391 1132496 987122 796895 1414590 761886 1061044 1301497 2165767 1237935 2817046 754258 1265204 1352868 788418 1103386 757603 1301646 970281 1110674 1722124 904295 1485080 1582748 1044334 1680842 1601718 2340284 1229701 999560 1273627 941967 1068985 1525362 991402 1679568 1598280 751129 1013963 1737460 3558277 1222251 2215748 1820390 1736153 1693341 1645659 2076272 1849880 1774208 1845475 1773408 1938734 2042199 Gingerdiol 4'-O-beta-D-glucopyranoside 0 0 0 0 0 0 0 0 0 0 0 0 4393931 3027266 3060505 4093897 4415722 3088382 3264163 3222823 3867135 3852930 4592396 4813963 4103370 3825598 4445742 4399362 3794775 3047351 3113855 3940330 3297721 3956873 5744304 3381101 5039168 4043309 4346375 2823102 3031951 4316726 4604085 3072560 3887221 3819023 2966749 3944947 4473592 3467727 3716652 4126631 3445861 3883423 4560821 5655216 6636474 4350811 4752466 6588667 6205882 3598680 3628065 4178358 3419746 4756984 3809816 4184633 4760671 3798375 3635617 3639003 3250273 3856692 4990292 4284708 3775096 3860465 4520293 3735474 4182169 3848393 4323876 3787835 3688113 4692699 4714343 4468032 4173584 3490960 4529518 3743885 2931252 3382636 5065677 3205553 4269879 3415598 3875727 3601796 4659640 3316382 3806577 4825249 4167353 4357441 4112182 4007379 3775521 5517854 5039124 4569404 5866491 4731910 6335164 5187871 3953827 3679261 3618280 3342454 3960784 4427125 3806231 3664852 3364948 3979133 4204336 4347542 3549907 3651188 4410576 3896138 4348639 Gentisate aldehyde 90840 95124 106533 107780 92562 91330 99853 87214 105319 92852 93015 93316 443712 531135 803460 1022804 940186 685737 2439677 2870644 630789 743480 503347 934317 1414985 1584496 2966369 3030047 491688 836944 1060120 996293 1131372 1922896 1423856 3824377 1672262 2275813 709867 795476 852586 6244440 1779343 1203203 2808320 1424012 1205043 1072002 1555712 905742 1424591 1981177 1582914 2274512 1847062 1902839 1137570 1238413 1034913 1297800 746225 976929 3297441 2049586 1037472 1274983 4796719 1196674 1734207 2870458 948575 3023313 1044222 1535024 954280 955068 788670 922509 1561630 1613454 760356 865980 959694 807955 556338 845205 574286 2315520 1244817 1325744 1020437 587661 886190 781814 5334157 6834818 1410543 5226504 3878089 2389708 1178922 1765762 1684099 1576918 1899037 1395441 1674618 1738167 2699933 694249 1296622 813673 1175714 835585 872166 1923549 750930 1412016 916686 1215025 1172148 2183609 1622855 966972 1108224 1310902 1561533 948093 1618222 1599524 1372968 1633972 1841818 Gluconic acid 32199 21111 29922 40830 21206 24547 23665 22913 44326 25552 20501 23218 1763219 2140342 1044057 3680008 2913789 1389388 2411531 3110640 2085381 1151071 1011437 4740854 3406993 2384290 3725078 2286298 2562718 1617913 1580768 4361113 3784824 1887544 992680 3200036 1699497 2010502 2325619 1951084 1354530 2883034 2280558 1148738 2734021 2316297 1474097 3639696 2831700 1879020 3263871 3268785 1967011 3269357 3066935 2211860 1888623 956898 804291 1423539 880185 581777 3234133 3011668 3683665 2728974 2840513 2339145 1945456 3101467 1679463 2386579 3983595 3108627 2388437 4508734 2321605 2163545 5180525 2035046 1958124 1208987 922265 900685 1554260 810592 1058872 2495333 2786625 3557195 3138529 2197598 1963428 1623615 3027572 2561361 2000748 2778633 2750978 3102110 2728171 2613242 2979549 3730175 2486508 1818383 3742331 3058151 2258001 1656367 1299107 1346919 1001359 1215379 1010539 1369306 1722690 2525195 3827607 2466881 2411898 6985658 6081291 4392260 5283294 4976727 5429505 4378384 4896617 5207310 5104896 6634222 6276985 Ala/Ile/Ile/Pro/Pro 0 0 0 0 0 0 0 0 0 0 0 0 5434139 4528359 4150401 4781548 5122253 3697500 2174504 3068812 4474652 5773672 6062011 5588075 4468786 5276370 4390262 3273783 4541075 4003279 4086989 5448920 5245778 4828902 3955582 3118103 4275764 5414307 5403497 4105434 4250558 5608934 5085004 3815914 5409757 5131749 3553881 5076653 4665282 4445822 4531676 4961574 6771780 4913640 3909316 6130320 4913124 3791137 5279718 4757205 4438913 4251564 3461275 5745024 4643133 5853537 4551760 4984520 7071158 4827149 4234589 5743215 4551389 6099396 6199717 5093846 4812660 5661921 6008528 4848205 5449881 5209476 3872242 6261770 4659296 5008576 6281393 4229715 5722408 5678415 4863882 4677520 4322832 4483293 4928138 5781266 5315988 4394004 4446819 5602488 5544819 4965953 4787827 5370767 5198344 5243745 4817217 4278418 5333644 4439625 5128831 5013924 4142776 4603847 4547145 4376147 5370174 4721208 4446211 5656997 5490311 5881530 4613073 3965235 4989040 4758131 4596190 4267148 3988578 4400074 5728759 4978971 4863708 Ile/Lys/Thr 0 0 0 0 0 0 0 0 0 0 0 0 7114349 5469418 5507432 4797159 4799409 4333978 2448677 2619253 5131105 5737799 6848248 5822620 4925999 4755490 4327441 2990113 5239972 4859766 5660642 5620047 4851215 5166204 3798682 2835769 4072030 5717883 6133551 5324099 5704903 5997105 5045137 5134977 4603387 4363914 4470990 4834998 4365448 4520089 4674418 4134246 4925518 4308840 3179211 5407301 5377270 3807488 4836186 5093424 3357378 4603166 3078931 3904513 5413967 4502249 4976821 5064654 5893795 4293211 4755516 4673814 5067027 4666315 4656597 4826165 4060616 5202366 5147119 4414607 4936815 5566775 2969862 6117274 5314689 3476084 6380628 3666141 5652121 5213357 4876818 5254886 4409304 5170720 5563508 4692510 5156731 5005360 4247274 5438364 4715404 3997511 4755866 5020797 4840126 4540811 4616982 4271934 4497471 5101673 5124209 5400993 4229917 4806874 5498210 4200443 7177960 4521068 4765403 4837454 4522940 6305945 5544494 4236541 4569722 4657755 5309725 4390296 4689068 5121156 4985037 5605961 5536317 Glu/Pro/Tyr 0 0 0 0 0 0 0 0 0 0 0 0 6863018 6463237 6653266 5075521 5377745 4931587 1106269 808855 6193489 5218364 6416960 7026835 5186605 4706952 2174165 1608133 6593301 5554395 6676062 5662488 4631749 4727867 1652227 1074309 1630752 5967704 5984160 5905389 6710409 6080561 5716805 5697022 5258683 4491677 5291448 5339188 4266793 5596852 4821993 2483941 5703082 2904624 2077806 4542924 2715285 1689993 4906738 3072969 1684837 3894325 1319580 2597540 6662358 4941474 6014987 5033591 6083929 4314023 5517381 5435208 4658438 4565278 5239846 5010836 4176020 5274557 5663671 4464602 5207293 4063274 2141695 5532112 4235427 3582497 6641565 3000303 5976749 5164038 4531547 6511517 6551962 5644131 5836348 4812036 5870790 5320390 4212585 5488526 4177163 3901512 4497090 4361780 4102286 4359608 4185385 3388570 3566104 2927587 3657914 3455365 2213602 2666496 3159224 2332544 7315306 4685750 4281129 5187636 4545211 5573572 4616162 3880511 4106921 4303540 4792583 4147531 4056121 4345631 5028713 4654435 5723372 3-hydroxy-4-methyl-benzoate 90119 105457 107210 92093 116036 124923 95449 91197 96894 135551 106568 111287 1505433 2001728 1984904 5312365 4601833 2783888 3391514 5554179 3524885 1334369 1924818 5059732 4384222 5708731 4642102 4218028 2137407 2782177 2262457 4943024 5361652 6102299 1014855 5441869 3304616 4374019 1398383 2265949 3923240 3276792 3108945 2163705 4924735 4069914 2916789 5843837 4933860 2667308 5240739 5880017 4653758 6919944 5421155 5465407 2268711 1329352 1688523 2535211 1779503 1019282 4837197 6190199 3816327 4211861 3706783 2737852 3242559 3985668 3633545 3571311 6255332 4271050 5155895 5288178 4027705 4974074 4946093 5440580 6287182 1503303 1552458 1846132 1596428 1349019 1124734 5941554 3778882 4897665 5103564 2152277 3579741 2731604 3427688 3278901 3531689 4863987 5254197 6088476 4151390 5353445 5142414 5077937 5414396 4377342 4629694 4851336 4633475 1437236 2542324 1870821 1428655 1547140 1560122 2683168 904387 4674461 4499754 4015768 4216718 5012555 4308572 3675870 3407458 3710745 4513536 2952425 4006084 3408567 2968168 3979050 3867404 FA (19:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17043 0 18883 7398468 3920157 0 0 0 0 0 24586 4432785 1559112 0 0 0 0 0 40915 7348549 7636128 3454470 0 0 0 0 0 0 0 0 0 0 0 54947 22889 0 356111 0 355088 699193 0 601236 1578450 403028 1831230 2615519 635939 5369193 762476 0 0 0 0 0 0 0 0 20206 37575 42784 0 0 29109 0 0 0 99434 325177 0 556556 1078057 0 862902 0 0 0 0 0 0 0 0 0 0 0 0 28062 24987 42112 89652 74614 79940 482677 241466 360881 1215152 683342 458220 1234245 1079458 547209 1042185 0 0 22971 42235 0 601445 539997 479904 497043 477107 530522 467221 512857 567127 505231 515181 496442 Phytuberin 130971 142485 137280 149969 131571 120848 125836 145024 135116 133515 140804 126522 499492 566993 644483 882941 548313 941738 1507328 1375752 411999 1455028 2245662 1773040 590760 748748 1874696 1241868 1326919 517292 630257 477907 1355158 1362786 2368561 1634518 712151 1545500 761609 1164816 1202408 2270358 1313383 995155 753634 596107 785818 730680 597046 586310 1387339 1231919 516657 914922 577397 729782 1534880 1296164 1209949 815118 844353 1498022 1090792 1651938 956803 748934 1168325 631154 1307161 1189571 565820 1095113 942559 0 1154400 801507 865383 845383 2479750 747552 1235985 765294 874048 1623896 666931 626080 881255 2202763 2226323 1027713 523358 1378961 1166790 1014512 1835212 1378776 1460095 697949 788560 1240102 736560 919759 1049570 778948 870106 1078028 801083 768211 1112810 977086 1130435 880018 1283135 1123375 889418 1443805 963334 835611 1090170 965769 1414082 8177842 7054755 6391451 6538037 5947969 6978135 6251832 6659734 6851069 6268964 7369132 7315414 Glu/Ser/Val 0 0 0 0 0 0 0 0 0 0 0 0 3373238 2726415 2985055 2814239 3057555 2533990 2238522 3191550 2483178 3002040 3553178 3541362 2822996 3402191 3211846 2700510 2627946 2564850 3212691 3193871 2807031 2942357 2708465 2808788 2960915 3242107 3003569 2717383 2721058 2976509 2992385 2978390 2668873 2746189 2702480 2778020 2709220 2355560 2721843 2479117 3181976 2638684 2502029 3107214 3245618 2607078 3219928 2926049 3197042 2845733 3298807 3322334 2939461 3348540 2642847 2660440 3384378 2735482 2494397 3048024 3008067 2994468 3450195 3034300 2498359 3119025 3020038 2644965 3091071 2667197 2314981 3222785 2997972 2770306 3675092 3105843 3167964 3167764 2713810 2678802 2548448 2578093 2832433 2876146 3017556 2761552 2480646 3120421 2556410 2304843 3099046 2763314 2789958 3003847 2710761 2621710 2973622 2793567 2776108 2864057 2722456 2808459 3240907 3050554 3666166 2896262 2755624 3085799 2817313 8211172 7614298 5822124 6194453 6120246 7193582 5586247 5885745 6700458 6833981 7076421 7210070 Glycerol 29634 35455 34741 40809 29617 29098 32053 31991 32584 28379 37346 32452 724153 937493 849167 1349913 986210 999076 781900 647769 836347 869380 1752781 1068479 1101897 1266352 578313 533908 819072 799844 1217841 1002613 1027565 543113 722094 610011 664032 3482342 7149512 8712559 8186692 3867747 3014871 3413618 1429151 944023 1475778 829997 739700 1080022 345057 455914 946447 360370 563162 524877 658073 762058 836975 597034 715744 948168 602242 823771 1516318 906077 3119965 2870366 4805960 1317510 2920032 2276031 1158859 1015718 1302277 1071449 804797 1349195 708029 529661 1318960 594955 465692 902913 332594 379778 962410 797677 1304178 1156454 1004067 8231474 6733234 9389219 2279947 1072283 2496503 280373 415650 142144 460005 952117 552449 551742 847527 428160 465316 494987 823495 596097 675950 601028 725900 721283 746538 834978 1390095 1213932 734665 769431 771870 1331381 1359933 1173929 1385702 1181361 1922680 1153232 1795408 2145127 1264909 1651956 1514089 Pyrimidine nucleoside 0 368252 17489 465091 0 0 46397 150937 289382 291346 19355 273522 7290215 6159131 5563428 6334093 6766111 5489197 5601573 7253886 5296551 6615078 7507278 8069070 6904652 7175021 7011367 6922382 5650701 6137153 6392192 6840330 7101789 7812550 5771376 7800421 6465062 6400009 6936572 5910160 5783750 6816933 6533922 5767446 5779826 6989984 5424844 5790263 6562030 5174119 6573975 7664693 5789530 6545388 7760693 6198620 6334500 5900143 5695149 6350091 6202001 5689563 7588754 8952879 6532310 7212939 6182483 6523603 7857097 6665982 6260527 6879623 6542012 6963271 7312867 7555855 5455718 7284494 8642574 6119230 6130336 5630469 5029167 6145707 5669059 6056308 6416142 7198302 7450975 7467433 6634505 5848952 6018450 5819543 6209565 6641780 6103629 6702977 7076173 6909029 5729568 6712733 7392225 7656180 6930778 6688729 7290011 6385652 6872751 5984209 6387733 5844814 5814101 6089593 7044637 6050863 6525429 6779654 6535986 6608366 6784705 7204453 7046380 5739129 7046686 6104733 7207616 5673302 6030865 6441363 6357234 6617885 7453965 Fructose 0 0 0 0 26019 0 23085 0 0 26032 0 20526 4834116 3915840 3455630 2755371 3383628 3515407 2992337 4042897 3171258 3889798 4700398 4206577 4172368 4397665 3607876 3482801 3891460 3246269 4306359 3903480 4623498 4321167 2930409 3799056 3239540 3755763 4177343 3663603 3578864 3778851 3515060 3402691 2807935 3340111 3511114 2692323 3197390 3517938 3765250 5557766 2925835 3551315 4451910 2908087 3570296 3405927 3309109 4071452 3498684 3281023 4045587 5453168 3591533 3817336 3474788 3720809 4356884 3237838 4060378 4622092 3763294 3888254 4184004 4904434 2421393 3266197 5491796 2654266 3063562 3450851 2955507 3867667 3730141 3225342 4154465 3608552 4369317 3955949 3760205 3622065 3184098 3773282 4031808 3998960 4001310 3491989 4201963 4513505 3036467 4030390 3844943 3773922 3819289 3912241 3614617 3502395 3836641 3515130 3497070 3586865 3271750 3493022 3660467 2832822 3013914 3793757 3618863 3618437 3583181 9843025 8796587 7654293 7771494 7447859 8158806 6737738 7327590 7716814 8211584 8924785 8739589 glorin 0 0 0 0 0 0 0 0 0 0 0 0 5218795 4908892 5272784 6394131 7167912 5797050 2700905 3095991 5540028 6651062 10194610 8137523 7576066 6778909 2107191 4099239 5388750 5215604 6623317 6600862 8280386 5080210 1917450 2683989 1906409 6355288 5475822 7525532 6173806 5730269 5385038 4619435 6060889 3469445 4218573 6182393 6644751 5088070 4494936 4952426 9925973 4380679 4066273 7671452 3323924 2356276 2267407 2987155 3223895 2186979 3248580 4230728 5510853 7032276 6932617 6930145 7949779 5520490 6972212 7503325 8259283 7608953 6871112 8184996 5761552 5736752 8196695 6636188 6654192 2310531 4412534 5948199 2211744 4066413 5807761 4555787 8178639 5935155 6546531 5528042 5579464 6928802 8163575 6099688 6243517 6341224 5486663 6804082 4224308 4860322 4511640 4470745 3464428 2697195 3425839 3058830 2918792 3165081 2794461 2347476 2561811 2110732 2341861 2748457 6837642 6338866 7575805 8555602 8437546 6088078 5419229 4633022 5021476 6577317 4816993 3562066 5166042 6384601 5501805 4861964 5343089 amicoumacin A 0 0 0 0 0 0 0 0 0 0 0 0 9737451 6941638 6778820 8800881 7711695 6059866 1233834 1803479 6458072 7841792 9378608 9697133 7676880 7029459 5587539 2159099 7205940 6338755 6782663 8552500 7725933 7890016 1548247 1530670 2396958 7874255 8337304 6671095 6919282 9315480 7100972 6177473 7821816 7680590 6117778 8204639 7285255 6299026 7608054 5762362 7559906 6605565 4999756 8226754 5485457 3737481 7187485 4906202 2496044 6639124 2132962 5903822 7542660 7782761 7480537 8059861 8261848 7073581 7648332 7671654 8060795 7345026 7742994 7765272 6898625 8419161 8909567 6998960 8094166 7788478 5018930 8482090 7368515 4832533 8297063 4159540 8262436 8050446 7276798 6850882 5932643 6540779 7606193 7019982 7189007 8052110 7060755 8792561 7061161 6595251 7313438 7342525 6902039 6942132 7075679 6429520 6768512 5108174 4735880 5745364 2978635 3471488 5124422 3464459 10264394 7453131 7303624 7573374 7117691 8332410 7344147 6361954 6552270 6436365 7363116 5811479 6585722 7071891 7302591 7069155 7160535 Polysorbate 20 0 0 0 0 0 0 0 0 0 0 0 0 9651869 8672302 9073073 6816163 7749880 6811178 0 0 8269950 7760085 10276633 7440922 6038082 6241611 252512 136621 7929333 7432751 10232373 8462961 6418704 3243628 0 0 91686 7783972 7108573 7559878 8842970 8235753 7496596 8411145 6318974 6035619 7155934 6745792 4420423 7326866 3757953 774480 8624751 1310982 316054 6135197 517666 205850 2417082 173263 168490 1431072 0 604192 8592922 6681186 7823636 6259881 8404339 6597486 6834234 6645770 6462891 6184079 8036622 6256878 6058463 7770638 6516033 5586224 7339818 3708421 1008787 8650245 2075719 646385 10019785 453969 9258028 7110198 6982106 7215086 7728006 9656120 6384082 7685503 7614043 4951604 4750912 5429649 2519869 2463345 3122131 1669578 2007461 2269623 816599 996150 1247589 219506 573426 574642 81950 106859 276322 187437 9043470 6159973 5946532 6996955 7019662 4927766 5884989 3371078 3689811 3723554 4868236 3627539 3932731 4380298 4744685 4951617 5081442 Lys/Val/Ser 0 0 0 0 0 0 0 0 0 0 0 0 5455305 4249683 4129981 3943463 3878261 3117300 2663830 2837091 4355581 4216361 4811764 4694442 3756117 3529559 3602192 2881252 4131656 3545355 4329990 4791538 3529407 3825236 3912312 3222257 3322816 4173920 4485785 3951642 4030058 4506245 3972363 3952063 3705129 3964513 3457344 4319130 3587742 3385213 4050046 3168144 3652006 3690863 2989829 4446962 4140893 3613532 4183084 3835041 3691871 3961765 3109126 3307162 4539889 3410099 3950457 3831479 4117612 3693544 3982175 3982773 4208195 3462302 3313000 3948648 3485334 4039561 3951801 3778670 3750824 4300475 3102328 4488541 4247398 3763994 4360923 3263956 4106853 4197009 3497274 4276584 3604844 3272599 4362781 3354188 3813833 4008279 3044034 4176151 3389478 3335807 3349324 3507643 3541606 3389314 3824252 3456847 3272094 3971528 4199944 3935233 3745892 4026992 4168863 3664584 5565864 3588080 3685817 3624738 3536795 10637433 8946245 6633683 7531524 7106808 8662826 7002012 7518615 8106105 8050206 8754123 8805174 Ribose 0 14784 16995 21490 19914 0 14386 0 0 15646 20486 18385 5674406 4972297 4316662 3570095 3609380 4679098 4278378 5964417 3847764 4292562 6314559 5592052 4801087 5894302 5171576 4710098 4653572 4115440 5956350 4614659 4746768 6518882 4307170 5980215 5379292 5114158 4494558 4475024 4271465 4427621 4277176 4813670 3846688 4007502 4868976 3639761 4020184 4055854 4456190 5815254 4015473 4350844 5418894 4655879 5415948 4834755 4961059 5333813 5008251 4799013 6425837 8134287 4732174 4473660 3845656 4495887 5678336 3970302 4550384 5727247 4394322 5077942 5863086 5343131 3075100 5160852 5483679 3488568 4862114 4060117 3358623 4756168 4615425 4617132 4801218 5205076 5409296 5034795 4419929 4034248 3918130 5093011 4504981 4513561 5724840 4416496 4613733 6450742 3973895 4302357 6683732 5185832 5003508 5909682 5593030 4334238 6037814 5447823 4860496 5845232 3958955 4915188 6314493 5385275 4385261 5048894 4949150 5018173 5111422 10944703 9040370 7705599 7941242 8333741 8754101 7520845 7276069 7783134 8804038 9224841 9358469 O-Acetylserine 22687 23758 24535 26058 18886 27276 18458 24642 21172 20930 24490 19682 2942761 3248985 2685512 4367181 4177716 4068889 4123098 5508081 3117505 2129535 2753086 5133258 4575495 5350513 5517803 6495149 3145206 3266443 3560212 4199942 4638316 5278556 2860376 5557141 4227032 4665644 2684808 3426596 3210548 5581191 5012264 4791914 8669844 11534625 10292318 4482803 8562956 4139131 5706756 6249980 4552892 5840362 5604488 5137490 4508353 4265067 3742399 3963152 3718503 3464260 5738253 6734785 4342407 4159660 5394895 4693394 5772169 8552836 4566117 10235022 4815579 5137168 5631626 4792390 3733255 4943095 4983507 4141351 4646550 2603566 4796529 2841963 2551352 5447266 2445707 6936447 4495627 4573244 4247077 3167593 2992016 3601150 3899983 4028161 4271624 4557134 4547717 5278250 4256153 4289311 4897821 4747209 4677199 4490619 5204864 4492073 4473296 2942858 2666314 2861066 2233786 2561727 2728794 3992992 2563529 4492586 4487655 4454657 4511028 5500206 5163906 4294036 5076695 4269303 5229835 4417554 4462802 4789613 5151554 5053334 5255515 2-hydroxy-5-oxoproline 25867 23181 25678 18930 20419 26285 21664 23581 20322 18344 25004 22859 9377755 8831978 9122780 9107731 9206536 9136753 6744408 6259520 8694731 7714389 10323658 10251540 9517281 11017301 8063554 7139634 8177267 8984339 10202432 9416714 9290797 10795772 5450581 6478847 7583328 10016194 8043383 8703362 9545237 8982953 8720298 8990448 8286904 8300435 8577187 8472436 8680885 8985194 8676362 8749827 10194186 8358671 7497228 10672092 6981310 5761492 8442523 7010095 5799599 7792669 7327062 10299892 10525641 9299998 7871309 8895476 9987673 8420128 8273699 9969317 9202523 10241571 10304692 9737413 8184177 10038413 10931296 8620808 9739108 7536208 6061126 8997041 7294748 6943644 8745485 7554573 9951715 9398716 8677121 9332226 8136487 8874304 9452898 9284212 10197450 8876271 9024931 11189417 7628330 8166003 10332653 8702428 9661816 9574955 9138335 8151723 9600083 6380235 6609208 7352110 5329254 5947330 7927762 6944756 8776574 9428138 8680238 9268897 9520230 10897116 10841746 8700408 9684232 8219418 9628669 8055224 8647824 9942762 9478557 10433511 10850627 Valproic acid 414786 457771 454716 442800 434543 442580 481055 487910 481575 458543 511489 442906 1866669 3379338 1804007 1512350 1676251 2648596 4299859 5296598 1429681 3330391 4295868 4619863 3057370 4690660 3859214 2773267 1095003 1793253 2868042 3073988 3203142 3456286 5101173 5232172 7290970 5790920 2914140 3853107 4628396 4671315 3238175 3424055 2703431 2695038 3079730 4158251 2224028 2250923 2993744 3880864 8481559 3751752 5137991 4788501 4798687 4989455 5145946 4772607 4877170 6196901 5006792 7323247 3711446 2975270 3454533 1774967 3009331 2858421 1697058 4554442 2849797 2855924 3923171 4367696 3278957 6548373 3442982 3805174 5753137 3482538 3640135 5276950 4559105 3488329 13895262 5821661 3904219 2743126 3464497 5417991 3711629 2975032 4231489 3712810 2971390 3247170 3877142 3104463 3538149 2947867 2558210 2942145 4975528 4584560 4023202 4777109 5235558 4513116 3806745 5364691 4729829 3473409 5583475 5273557 2228235 2916507 3570291 2072474 3255128 3180681 3073948 2197951 2600410 2611830 2975421 2713105 2615499 3012448 2829170 2943726 3148831 polyprenylpyrophosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7574110 6432014 6380076 6958658 5406609 0 0 0 12333881 14829934 12807444 11527635 10735918 0 0 0 0 0 0 0 0 0 7240920 0 0 0 6983185 6056027 6256192 6321825 6375507 6975337 6796075 5712454 7226103 5858869 5977745 6394293 5960525 4664812 6724513 6682831 5761600 6659527 6569798 5742532 6138786 5380130 6587541 7559752 5905428 12028874 12788687 12662467 11235738 10991658 13479046 14745862 13397182 12619131 13236190 11449880 13526810 13493820 11776875 14413845 10934270 10087750 12676964 13872729 11090511 12340631 11147798 16343707 14127422 14936814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7257710 6800993 6279366 5925737 6439460 6004343 6483830 6426744 4876946 6465856 7802619 7190859 Ethylmethylacetic acid 57108 69154 63221 62112 49063 56106 49091 65230 63845 65128 63122 56050 390408 1308025 1016459 2565323 2502880 1804586 10847225 12177554 1798070 365124 451789 2325200 2671157 2361177 8255231 5951449 1320090 1836323 1770428 2312071 2554432 4590399 13691088 16822204 15750740 1689721 671281 1465111 1396850 1515587 2030239 1639858 2063869 2443049 1987177 2365535 2793665 1893955 2746906 4993016 2429233 4904422 5694179 2766733 5706149 7481476 4070078 6607500 7035373 4424636 11443207 8390706 2057933 2349379 1916408 1514190 1576726 2260080 1533935 2270538 2295078 2058780 2256743 2778709 2101214 2357273 2534585 3089197 2232332 1344189 2788593 656502 2737248 2921969 408632 5434582 2400315 2572125 2640945 1517825 2057810 1584544 2041636 2484087 2083101 3028941 3149112 3960675 4349581 4334172 4869017 6146443 7004891 6265051 8804123 8242032 9546070 9402258 9959176 12076117 9906369 11156702 14515084 15439815 370690 2781900 2494161 2525872 2494194 4970417 5015936 4100833 4024032 4244194 4591620 4313007 4470180 5089468 4223014 5312178 4694043 Oleic acid 57704 57547 50897 62009 57800 54022 56882 52950 57295 55258 57805 57369 190553 142600 384195 350886 200524 243654 15542902 9120772 172748 159697 549070 168972 123179 481312 8765266 5354276 180936 1175798 426655 108656 343933 1448480 18936342 18393624 5854150 134622 490092 755096 207378 469972 925183 286215 191509 145444 3132788 93315 397819 224214 140078 2722777 324027 2121796 3605566 307546 2019091 5617745 2074045 5514316 8937572 2851894 14286833 2337441 2685074 471464 188211 573034 231562 222155 541163 546730 549289 270122 558531 122426 161003 359661 230158 265372 247058 504554 1468887 121103 1542505 4545864 288164 3764594 337512 1615401 378625 122254 104052 249874 244390 198316 133294 88798 207121 161639 296687 348549 1639805 549299 482867 562540 3279985 861253 1285178 5989215 2199184 896700 4102279 2834410 1448519 2079041 1609825 562646 1047092 1790138 142609 2294531 1970747 1757709 1835284 1879708 2040504 1745970 1846316 2051607 1922708 2024926 2042193 (2S,4S)-Monatin_1 0 0 0 0 0 0 0 0 0 0 0 0 17019898 14807010 13550633 15238260 15169124 13227327 14125384 18167878 14003388 14747372 16623795 18418176 15775492 15430596 17806406 16145173 13862658 14365607 14390996 16823702 18202538 17685916 14628387 17800138 15210534 15252142 15252329 15222618 13697645 16703919 15118475 13297806 15338757 15819654 13168153 13926380 15621300 12595839 15691042 17895652 14597246 16142449 17128098 15291136 15772488 14788972 14412044 15729079 15006664 13902976 18419238 19062074 15168052 15527734 15700887 15350818 16301899 15194278 14638101 15889861 16449741 16592458 16236550 17140702 13283667 15243826 19334668 13799143 14428861 13675355 12704833 14136968 14574916 14960150 14298231 17954678 15476117 16501140 15954676 14720970 13131443 13682702 15626432 14995379 15079502 16240001 15034463 16854332 14819770 15962633 16216467 16305038 16995026 15047368 17666266 15955228 16601185 15583713 14806885 15403857 13173610 14652643 15552705 14988836 15360249 16137646 15690565 15774786 14721523 17735198 16013136 13818300 14739335 14644065 15814426 14633959 14367511 15918871 16051872 16554188 17326354 Thymine 8537 298494 26088 165998 10317 17508 33389 57021 165193 105889 26204 184831 3800883 3148954 4322791 3417950 3239062 3633531 14079528 14362837 2320802 3032032 3046603 2546026 3338741 3433056 10403708 13555567 3048966 2875723 4627619 3402472 3228863 9542703 15904001 16333131 17389132 3037431 4540038 4279395 2991719 5380618 2962640 3407096 4193645 4484637 4345758 4589432 7534392 2415874 8182827 12245464 2677791 12466733 11034415 8130832 16069967 11877674 13008085 15871100 14737261 12425716 14663432 14473051 3985177 2648877 4542791 3749839 3364701 4065120 3963824 3350610 3743226 2929450 3402626 2844058 3850089 4514432 3209500 4180950 2951608 8826439 7320407 2807344 10260615 12216085 2972998 11533378 2948818 3103678 3249583 3173591 3693301 2730728 5764930 4755974 4309423 9624632 8124496 9786617 11101357 9167715 8980664 13665518 13596475 13120773 12906754 10886384 12491771 15263314 12911984 14168856 12702571 12377881 17226350 16215659 2970540 3055249 2790635 2817224 4255460 8947423 6825203 5553490 6091467 7128824 7600763 5377504 6729221 6172577 6308241 5082078 7409649 Orotic acid 0 0 0 0 0 0 0 0 0 0 0 0 17423676 15579727 17129010 16149155 14525714 15059519 17905084 19647754 15882386 15827553 19438602 16711884 16013423 16193144 18691994 18381612 15658766 14750939 17787430 16523426 14829844 17226640 18225634 19838664 19484034 17302034 15184672 16289839 17291310 16026512 15101847 16434504 14683649 15120849 16289241 15413384 15472274 15698101 15192742 16487776 17390432 16581842 15405732 17893784 18320830 16373272 16797660 18504884 19055932 16411654 19760546 19793236 17134914 13918531 14278114 14407914 17783512 14448603 14513057 17362562 15842627 16314519 17491848 16289787 13910449 18710324 16088772 15045519 16915926 13027788 13455954 16584224 15473526 14567200 17680444 17157752 17745652 15514678 15299174 16175985 14379380 16705960 15812790 15227486 17583100 15090438 13072472 16840040 13671586 13019458 15706281 16751853 16221547 16205450 17054576 15927429 17774434 17577850 16350840 17738132 16137369 16703628 19294746 19574458 17295826 14502980 14694773 14117816 16002235 19880202 19484554 15619702 17052202 16585693 18711690 15428761 15325394 17516972 18798898 19031262 19704842 5-Hydroxypentanoic acid 53257 65454 58807 67464 54735 62219 64664 64329 73563 59035 62773 69992 2263362 2527531 2471056 5169540 3681282 3612231 13790651 17646672 2708698 1863871 3119632 4061641 4103262 4926554 18128470 19912358 2697071 3111945 3443473 4422075 4239839 14453723 13802697 19017064 21994364 4103248 2413606 2322138 3639797 5463762 4957554 5292356 6509549 6377084 4736281 4258174 11448641 2746990 13401898 14609787 4956901 16121300 16484344 15318639 14164925 12567567 9989378 13664760 11787430 12823575 17254448 21787630 2725978 3525443 7358565 6117069 7315052 4225615 5647042 7244120 4218258 4509349 5324554 4956258 3423281 5226989 3493519 10385869 3758447 8498386 9798515 2153885 10108307 14678487 1814036 22000678 4029189 4420331 3996412 4131871 3409178 2983332 5292582 6551228 6101322 12518720 12789836 16891222 11179758 13332350 13850011 14787306 13713095 13705870 14535063 13980812 15848388 9941135 8761999 7133815 11710131 8539688 9893979 17133062 1690223 4035788 4060052 4833810 4037914 8698874 7278556 6744655 6894915 5833474 8376628 6606540 6953089 8705210 8137562 7183405 8302702 Xanthine 0 0 0 0 0 0 0 0 0 0 0 0 922587 1190202 1155833 767789 778720 3439197 19250938 17128066 1199414 822343 831945 787167 767988 2552875 15330255 12252684 1106194 1120577 1059171 735466 825994 10237125 24601244 23128078 22732136 2553622 694824 916569 853239 5504935 5279680 4524101 8701382 9913137 9003064 3979877 8489593 3454128 5997995 8382132 6399113 10037895 10939533 5102653 17558540 16100984 16327553 20191216 17315992 17959484 17812142 16159386 1146307 658948 5417641 5291391 4577046 7929841 5284572 7661583 2595706 2686260 2709885 1584405 1412549 1435472 2044106 10590018 1179821 8679310 11993867 1274391 15518498 11621016 1471288 10833496 4005163 813200 767452 879908 774431 855707 3766755 3211060 2448951 2822484 2671732 2785624 10074662 9590932 10315424 17265104 15881199 15609022 20647060 18115796 19469074 24359046 23454710 21101224 22371766 24725738 23915070 20826464 866767 684784 1096115 1106909 1124643 6750720 6868756 6104553 6056968 6353669 6536954 5823644 5964476 6002334 6341122 6511692 6706745 Myristic acid 506678 525342 536849 568212 535982 545161 539751 524883 555544 494882 543972 499251 1735813 4681324 4381654 3010932 2531585 3423444 3305237 6159082 2624290 3034491 6867474 3169128 6777917 6016590 13459143 5927501 1442207 2621834 4730508 9305674 5234662 4362875 5644478 5415367 9196148 5038591 8273573 4508390 3225499 8286701 7604359 7272309 13656712 5680880 3970175 3972451 5559450 3474159 3665773 12279453 7187470 4723595 3296219 5349338 4855392 6723545 4533905 7748149 6371125 25588254 3695868 6614513 6247156 8588536 8551690 3550602 6232577 4103201 3821210 3601071 4218518 4500593 8111596 5505734 8434916 3579849 4532801 4537505 7368544 7587006 9240119 5832450 3085761 4660951 9215204 11241111 7947795 7109766 8495947 3904652 6283192 6731133 3647709 2484125 6441045 3546205 7762701 920728 2495549 3461395 5809781 9217779 7885312 9402861 2893163 3933312 2611699 6558992 6969451 12842771 11865006 4635985 10014241 6090047 5482150 5036321 2150829 3118112 1560822 7270022 6380221 5614247 5774885 5753944 6496387 5562224 5929683 6278654 5996298 6338866 6131409 6-aminonicotinate 74119 75708 68893 73649 73925 70092 68938 71950 74988 84036 79319 73999 98290 97569 133739 118576 107594 514050 12712596 13467434 126344 96032 136998 109343 135329 350028 5364064 5892081 105457 140952 145984 131519 100536 1583319 27166370 16981022 21082268 139923 103582 104331 96757 151006 176777 151211 337566 418299 474257 281679 640613 447277 525132 1875700 337408 1828732 3291824 620745 7310861 10660341 4461840 10611566 14048835 6297300 13761252 5758017 127115 92567 118124 184365 207100 400442 139628 344083 308413 351702 436636 204398 227692 290725 186627 201887 221662 1200216 3244016 144197 3098809 4873542 161912 5185263 135504 138157 99737 101128 110550 120700 128785 147104 194985 780575 659987 832887 1669811 1321811 1689536 2872135 2651085 3193400 4563983 4178063 5178511 13560447 11040753 12718170 16479079 15375459 18397242 17649460 117238 92407 137884 134683 143778 3411187 3081189 3040144 3114680 3149881 3083545 2964228 2934637 2904475 3266597 3312252 3328437 erythronate 0 73008 30083 0 18374 0 22423 0 0 25457 0 25675 7044587 8655863 7853583 14943247 13233616 10025630 9214143 14197814 8719476 6004692 7421760 15730741 15706627 17350622 14212008 12744167 7646503 9721461 10500144 14930060 14274256 18231368 5539667 15252029 12527114 12541403 7919676 9176219 9554684 11473971 11012584 9833166 13495737 12120142 10668423 15275185 13468717 10061284 15259913 15210569 14659968 14610601 14207839 16315656 7612025 6329799 7609262 6649205 5903662 6258309 14809514 16755703 12087176 13992192 12237707 9865285 11893654 14154608 9988439 16191451 14963964 15827960 16823652 15163439 13483152 17403650 16837090 13281982 17056152 6577368 5671631 7655954 5757694 5595147 6366046 13347055 14503784 16646277 14131185 8655120 10333797 9981624 12004510 12658415 14052254 13876718 13578363 18448126 12894978 12437226 17817256 15612230 15398603 15897816 15221847 14062308 15058982 6592091 6763950 7640517 5002954 6564052 7522157 12018173 5831983 15316203 15185533 14880163 16901912 27749610 26292442 20279010 21403230 20765020 22720168 19053996 20269706 21882696 23496424 23299954 24877638 (2S,4S)-Monatin 0 0 0 0 0 0 0 0 0 0 0 0 28603646 24460238 23156030 24201462 23872506 20782474 4484048 4712464 23072388 24340900 26114332 28268862 24282230 23705608 1653330 11600626 23455886 22748530 25808220 24639314 24434360 14700683 2696483 3652773 2468029 22843994 25260538 23613576 24733326 26420710 22162354 22129844 22902410 22513632 22732306 21857490 21963628 21129854 22440932 12501598 22090970 13268133 10630484 20007068 7463848 6392449 6571574 6691507 5582085 5026230 6046496 6491463 25315020 24054050 23853342 23778522 25097192 23316406 22107012 24486156 24530600 23912416 24481106 25075298 20816876 23708386 26327804 21224454 22725366 5217840 10648994 23258380 2107730 12723332 23617464 13189530 24178138 25981752 23204764 24248388 23088562 21777136 24349460 23249922 24020402 22466800 19836202 23218444 12364256 13047839 13041155 8430946 8422858 6481150 7114472 7379508 5021343 3958798 5052920 3708468 2790569 4092981 3079040 3050327 26585032 24106826 23352300 22543952 22016084 20343502 18591942 14839046 18030984 16182652 19147598 14643780 16097532 18099716 17119194 18080076 17984516 2-dehydro-3-deoxy-D-fuconate 31912 38622 52986 39500 39658 41365 36872 36261 37042 47636 44566 41703 24786352 24760462 23781012 24613506 22644068 21492140 23897712 21256610 26043970 20463122 24187780 26740854 22313706 21223302 23881178 21220056 24987702 24133716 25025958 26002440 22274722 21888656 23242494 22361450 22149850 22455518 22917982 23735674 24134934 25995846 23089656 22829786 23314272 21352840 23094216 23738028 22061706 21583634 22462150 20714564 23128544 22922092 18502522 23681940 25189632 20463562 21295292 25512472 21986368 20974712 23955114 21518222 28893664 20883548 24943030 21023244 22924298 21036134 20403942 22411020 24575254 21789014 20571402 21474572 20273638 23287884 24185654 21563094 22119106 20840534 17717938 21657016 21932528 19819378 21965698 22097306 23187184 24864220 22541820 25223222 22051706 21455962 24444198 21528082 22348814 24037048 19935748 23357008 20632602 19472468 20807396 23184296 21945488 20123870 22603412 21426678 20719024 23868630 21817692 21893538 19834092 21696550 22437892 21418028 26922558 21064664 22370918 21157076 20225344 28509772 23955200 19043604 20267252 20481756 23561908 20185834 21142168 22649564 21588402 24144882 23823772 3-Hydroxyhexobarbital 0 172518 15387 158498 0 0 0 54191 97466 72915 0 103667 22982662 18936390 25649736 20534830 22062936 21327492 9127567 9350727 18420916 21955056 27542608 19594882 15778758 18291926 13383448 11584803 17542280 18594040 24586066 17284382 14694483 20469504 11851363 9410991 15227011 18649032 24618348 19794900 26985032 21038062 17676670 25873858 19271360 19919606 20577452 18355512 17845030 21815682 17043086 14483018 25896534 18656670 10821198 20794160 19989582 14108215 22772762 19000830 12203153 30556446 10810997 13913601 21659792 14251062 20489406 15835310 26066984 16006612 18644182 19737132 19698264 19101724 16735382 14968761 15461717 22226204 16252408 22378180 17922816 21016862 15065263 20305568 18104302 16343578 27915566 12649594 19454874 16571705 14658015 20901296 15732184 23658268 20108780 20657078 17941522 21275520 15118011 19087358 16422484 15078340 14053145 18773372 18238356 19606184 18679558 14709774 18326710 17869798 19168282 19475910 16498869 16099524 17396364 14594728 24181894 13937490 14876035 16047800 18405354 21984134 15224025 11540802 13811177 12854760 16543709 12611071 14176658 17611832 13553732 20344446 18207030 Stearic acid 992390 903366 900016 911074 917449 905133 928645 890587 895111 864483 914439 861377 2062020 2978743 2476580 5081700 3693563 2983502 8173925 7311325 1922637 3363817 4384233 4071013 4390371 3108336 8611307 6401059 3521231 9839163 4495866 5667463 8779960 6308922 6468667 6229170 8271977 2634630 6925484 12280427 2723144 8036899 17056138 3475614 6252455 3692269 13459847 2835976 4324516 3878853 3234349 10029494 2934032 4214271 2954047 3283750 13223919 5730866 4816008 12334088 6374172 19892442 6612292 3156542 31998366 10751022 4979792 9865997 2218225 4684328 9259464 4370280 5837319 4565015 5653523 3631748 4060432 2795761 4547090 5115182 4106700 5553323 7086539 3174032 4097910 4351232 6496846 12567056 5361623 22798612 8434489 4568716 2981724 3127795 3491234 2850831 3868432 3419026 4614755 2891787 3876639 4107309 7280427 8472981 5570491 6582657 11133807 3962320 2779362 32023156 4754637 7447961 12946757 4855847 9533776 6179814 7088725 11234046 13355453 22821550 2048831 11489335 9890020 8431442 8917449 9077024 10128513 8703060 9132829 10121387 9497851 9715379 10124536 gamma-Glutamylvaline 0 0 0 0 0 0 0 0 0 0 0 0 8898062 7775278 8999071 8168224 8168864 8095322 7539905 8977674 7359924 7356048 11594021 8539981 7665243 8937704 7621327 8055893 6042721 8011835 12120127 9845681 7579514 10397777 7786875 8958618 10329963 10238294 7901889 8671114 9497756 9323319 7258093 10945540 8144723 8799298 10083422 8717197 6849794 7872859 8451552 8565888 9269218 8047368 6867425 12095568 9456691 8641525 10745663 9573902 9134820 9945932 10589302 9687202 7720238 6488080 7508969 7358750 10130208 7937242 7184099 11619378 8933676 9189240 9415006 8561687 6175716 9740346 8485182 9822186 10754243 6909386 6143848 9529955 7418802 7257671 10537599 8372374 9992756 9526078 7326157 8176414 7861790 7532739 8836443 7695232 9318086 8907979 7406940 10359716 6157621 6333316 8623632 8217755 9170118 9292475 8405243 7227699 8650299 7483133 9247902 9939411 8055002 9830268 10873930 10189975 9357047 8533034 7510564 8100721 7705865 32923462 28585732 20820616 22317008 16153416 23711430 16736523 19972536 23946516 23189860 27200736 28996382 4-ethylheptanoate 726583 657547 650754 635404 681686 631783 662061 661382 686369 627308 666369 636754 8997899 11270927 3743810 8207822 5617168 8345828 13670811 11967781 7361883 17509244 25766220 22200684 14135056 12282318 12099512 10412822 11377087 8178367 10382768 9344269 15378779 15676969 21389108 13594207 8728466 15011228 10085265 17852814 14307234 20387176 14467167 11045399 7481767 7616168 8944041 12594072 7768000 5631448 14088893 14255270 8368228 12434172 15155601 13574111 16356238 18518844 17387502 12666707 12527987 36892492 9429888 14206145 13001096 9503354 13131555 6118469 10534697 7847866 6114278 12020985 9338649 10646002 11652770 6809979 11274973 15252990 14565988 7943113 16070092 11719209 9490962 13527212 7060812 8450549 10933236 18123688 19173208 11939273 6962097 22245340 14977495 9921330 18032508 15016001 17959548 11420338 14925370 16699743 12226351 11063370 10220751 8452911 12570229 13506039 6916141 16698614 10844654 8613245 12812423 10636679 15525749 11805577 14692508 13645875 6571555 9311515 14305601 6862692 10173506 7359080 6652433 5789443 5671090 5559712 6707550 5768070 5990109 6128047 5720648 6568716 6665228 Palmitic acid 1311807 1302595 1269091 1292507 1281960 1248921 1296297 1272471 1321514 1222913 1256231 1174657 4027875 5224408 4361136 7374951 5549551 6222191 22799292 17330062 3777451 5545336 7372875 6036423 5644830 8418872 16702560 13767814 5112488 17076084 8479826 6327021 8948346 10735402 23741208 22576502 14897371 5169603 11520707 13888151 5997976 12398753 18100550 7759330 11800095 7358056 16591075 5513465 5509873 6620973 6288425 15830730 7932169 8076233 7445882 7929163 20542456 11776410 8742535 18840930 16408438 22571976 19046886 8104589 36586288 14610527 8768693 12402868 6325971 7442804 12960459 10271816 8562292 8043453 9947114 7051723 7658998 6702751 7846580 6415399 6877431 10467857 8455192 6709049 7324267 8808424 9482960 17572804 9223053 25651634 10838721 8232780 6207746 8702764 6049162 5045808 7521185 6100058 8514406 4945287 6622623 6944586 11664775 8839560 7244497 9066538 16182126 7693441 6796347 42395616 11472968 10041125 22500488 9224058 13107574 11101917 11923115 14007978 17790788 26518016 4645971 17595882 15725486 13260701 13968346 14086213 15851857 13700396 14282900 15246762 14411835 15219331 15686656 Pyruvic acid 24486 26693 25778 28084 26709 27139 19913 35469 33089 24312 25039 25660 1781589 194024 217032 200416 177527 4206939 40068196 40669496 197568 1349461 1771200 216404 179517 4093796 35792668 56462764 216965 208674 192973 212584 184549 273657 5008630 4636855 4481156 2596360 1302030 507005 330282 3557758 3022703 2926697 10669497 17306806 12103918 3867262 9865843 4386665 2038828 13947325 1273782 12458179 23862662 1062414 39682348 41154140 18745046 51219592 46716068 30177716 42558820 38931924 211228 180185 3161849 3093312 3480000 10460146 3061937 10936311 3297652 6032086 4315806 590282 840597 621573 265548 3226447 192520 1984761 63690960 3320193 10975722 65486904 3709669 59602244 581805 215796 185628 361021 509895 284130 767122 248641 385233 170283 164102 161747 428745 438973 268914 963631 1253315 539383 1373673 1709930 843830 3878542 5109463 3349292 4013961 5009473 4793382 3622902 2655253 181700 219607 211608 176665 9735460 8451410 6944044 7543123 7478934 8713580 7479742 8214920 9017856 7867965 8974057 8931882 2-C-Methyl-D-erythritol 4-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 29957514 27794456 20217074 23902382 19665748 15002717 27853988 25593542 27572522 17057318 19582040 34217408 23671740 17117940 28030228 20990598 26212506 19478736 22845588 28191252 23865636 16227249 26140914 24808674 19859240 21744502 26160438 25169416 20670412 26426662 19848120 17610876 21868726 18674430 16308202 26001034 19554102 18994234 25101638 21274386 18073350 22265560 20019422 18885664 26315248 18583514 15872590 28318192 22071500 14825789 30788520 25464524 33998048 19840492 25163284 19675400 20077514 21514616 19525760 18531292 24550318 19741176 17937010 25386754 15892503 19201234 29372778 17942924 18413378 19146426 14382035 16425784 23575930 16713893 19267496 22596914 21595302 25980530 21808640 24181748 17799404 19387062 27912382 19709492 19441612 22517042 16305327 23775754 18808314 16681699 20663762 21829816 20225596 15322609 25802652 22459312 17904932 25692992 21252010 20025186 18487838 22645514 22324344 21941834 28411958 19117802 24167006 18514542 18303456 77734224 71622296 65982984 63403560 66297740 66623580 62965332 62711636 63400988 72091448 75981888 73463008 coelenterazine v 0 0 0 0 0 0 0 0 0 0 0 0 70646216 67469616 70479080 68775752 61134252 47313248 45316244 39241512 72433568 57679908 73858624 73858408 63749624 44753968 44015472 37637928 69854608 64830452 76459272 76148696 63811380 66769584 49308932 48225180 52895008 68638952 65085536 65493412 74222720 65794456 57585376 65078024 45516852 40455988 54168028 44120096 46425896 46836800 53065672 50860424 57746328 56015328 44489484 63902864 51854692 40330256 52560680 47062368 40441420 45934636 39080488 49761916 79808224 57396640 65882172 57387548 69292112 40806892 50180220 49385004 47734040 38010400 42775916 52494432 45527500 55488608 69360088 53681724 63853780 53868460 29991108 63392660 53849236 38181340 69181824 40846928 70345592 70174496 63135832 65564660 60146708 71391904 67076824 60548444 69224496 63112740 57965268 69378168 58127364 53430540 65285312 64390096 57610328 60081236 60886716 56022492 62417008 59543220 53977280 57968432 48521620 53835308 56950528 53064776 70148264 61042096 63138520 56566400 61615100 68666008 60849940 53262248 55588676 50617288 55678896 48654768 51148212 53376260 58666972 60102780 61639516 2-hydroxy-4-oxobutanoate 68210 79637 90767 78495 68636 76994 69520 74505 81998 74453 82291 75738 8165870 10567727 10338619 14228345 12616432 11347323 76866216 69585712 11722874 5496626 6806607 16249350 13571541 13192824 48652584 53219440 11257202 11142351 11552048 13963806 14493270 9007433 95579608 96858776 77498168 10846357 7095439 10362593 9529580 15017632 14250750 11473358 30866730 32057964 30118128 13864425 17529340 10676599 12114617 42884028 11040577 39672148 52920920 6640007 72364968 69022376 35191472 80811048 69988608 49546648 76418208 81334392 14845725 14272327 14674566 13085739 12275832 29897296 11811414 33756556 12956392 13544361 13927852 13525896 10052972 12607502 15752209 13207361 12802637 3810501 30530924 5860022 14804688 34228168 4823479 51538336 12613173 14650402 13135842 10844652 9615784 10780432 8883150 8162323 7426607 7835925 6726160 6853138 13025261 11869171 9442766 23736502 25276760 11379817 37890956 37657196 22050742 68794592 61040824 45828056 65593188 70400160 63942712 73532616 6284263 14153454 13928107 13356858 12547193 34485640 33630280 26374638 28114168 27719640 33120534 27824788 29186366 29933038 31192600 32798496 33067142 4-Hydroxybenzaldehyde 54716 151121 143312 147316 70858 81013 90453 121939 147260 96496 119363 179356 35560212 48393364 17332998 81608416 74300768 25607842 53909792 63793456 55024432 50725276 59726868 86060760 79340560 75692728 60085440 64060380 43256856 63879132 32270818 51169160 98177432 80723096 34879716 70903520 68294096 39536340 44615544 71990312 40399148 63398512 59808964 36220792 68284848 72944656 23394970 83935496 83193320 31048364 81397568 87304552 49753632 98058504 96048984 116684024 33564588 48981668 39402516 17991388 21274440 138428672 51153516 93245808 42197460 46092200 68975776 63937956 36455808 97267944 37427072 62123508 69344512 60455316 44864084 63256152 64406800 62877332 69591712 90830400 55707372 25089172 24172926 22616978 14479436 22318814 9640954 57960872 65001048 52336292 41373668 70305864 96834976 28276944 57017592 79545680 71885760 69415304 97010208 111781128 77555624 89767592 58104708 66492388 63285244 58534596 81088480 90343000 56056452 24298844 28828134 32135318 33345368 14453739 34718268 49611940 12874197 52369412 72857272 90867576 57783972 46046804 47640068 37010772 47593080 39886900 48472988 47378824 41903356 54250388 41368956 51605800 50432084 Isovaleric acid 34091 58204 50002 55257 37826 37496 41245 48071 56174 42409 47468 74973 2462255 11413642 9771373 18451438 21329784 15258474 126907696 150225120 15109881 3233943 4518644 23061702 21484664 30478348 101364128 67630048 11288342 16936806 16114440 18253282 23703632 56695716 188425408 200748048 262736688 12224298 5992751 11007368 15546562 13689325 18202012 22263436 19365362 19992376 18624990 20439860 29313624 18335322 25795666 41269140 31572876 39372264 74768032 34121848 56992996 84497936 51464788 75813208 76246816 57493968 134245600 139131632 16785782 25945652 15527867 13599653 16048532 21889066 13581738 28257624 18062484 16462585 30146092 24523004 23800504 26086560 21318308 28920398 28883698 12040367 32213174 6930288 24650820 29448664 3635667 54129348 20926426 18394258 21441124 12553423 18766320 18248700 14002835 21542840 26243774 26391582 33571312 33226114 44233156 35555652 49738968 65900072 68477592 102188960 95899656 85779088 133803784 121895112 101715216 171380688 118049344 112099360 208767376 180774112 2688983 25183378 17693616 24886380 35722076 40612120 43342768 53651692 66304876 41435176 46421104 41250848 46081852 55548932 55864224 60497476 46193720 Isoleucyl-Tyrosine 0 0 0 0 0 0 0 0 0 0 0 0 283797792 296782496 282981120 260465952 239932048 239583120 37078348 33462548 303146496 292360288 302699072 253743264 240381440 245191008 145400576 65573508 273256032 243814528 280414496 246237072 240452368 254705056 35460564 29424202 60601868 238018560 264608640 242745088 268151600 276160000 260953536 291048992 255091440 237292928 262003856 265548688 223218384 233738176 234118512 132599296 297211680 177993472 113344144 253115056 150001312 86245192 250357344 121376240 63502360 208847664 46741452 149751248 279035552 235389952 243806464 239515728 293587104 225452384 239889392 223492112 214434896 224630512 268087056 225619888 232916768 308782304 229548624 226519152 282244672 245762112 165134064 309453280 239187920 145425360 331377984 99736616 216086192 240973712 249478272 257497680 243286240 275304448 242486672 235546368 283880224 251143840 227725920 271662208 245168144 215468704 230505296 219086224 211323216 264201104 190248512 167883216 230472560 148591152 143647776 167340656 78769864 98417768 145671696 93227808 314278432 225357008 211381856 225150400 244593680 239935664 223162208 215115008 234977376 223862560 230017424 192612608 215205632 209761008 228709040 212018800 207627600 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID Glu/Thr/Ala/Asp 16.5937249 434.165052 0 0 QCFDYHREWYZQCO-WZQRHETMSA-N 0 3-oxo-isoapionate 13.30789924 164.0321641 0 0 HBARXKFONQENLN-UHFFFAOYSA-M 0 Floxuridine 17.27959209 342.0415995 C11736 0 ODKNJVUHOIMIIZ-RRKCRQDMSA-N HMDB0014467 (2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 20.98051222 272.0296313 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N 0 Maltoundecaose 18.09023786 900.2943359 0 0 DZIFDDFXDDGQOX-FLCYYJKHSA-N HMDB0059958 2,3-dihydroxybenzohydroxamoyl adenylate 20.97170679 498.0901208 0 0 LEWKVDPDYQQZGN-UHFFFAOYSA-N 0 1-carboxymalonamate 16.63135954 147.0169992 0 0 APFICGNCZDQSFS-UHFFFAOYSA-L 0 nicotine blue leuco form 20.97020834 252.03842 0 0 NBIHFUSWKJIAKM-UHFFFAOYSA-N 0 Glu/Arg/Glu 16.8112781 432.1968895 0 0 CGYDXNKRIMJMLV-GUBZILKMSA-N 0 5-amino-2,4,5-trioxopentanoate 18.30688209 159.0169722 0 0 AMHVRWYZYIMUFH-UHFFFAOYSA-M 0 Cys/His/Arg/Ser/Ser 21.71942764 588.2442965 0 0 QMJKTKJFKIKXKW-YTFOTSKYSA-N 0 Paracetamol sulfate 13.62063341 231.0201603 0 0 IGTYILLPRJOVFY-UHFFFAOYSA-N HMDB0059911 Dehydrorotenone 20.97282749 392.1259985 0 LMPK12060062_LMPK12060068 GFERNZCCTZEIET-UHFFFAOYSA-N 0 AMAA 15.27223221 172.048521 C13739 0 XIHYCWZNHQMZSX-SCSAIBSYSA-N 0 Ile/Glu/Glu/Glu 16.13116153 518.2221877 0 0 BGCNETCLJAROCU-SMXCXOSKSA-N 0 Glutamyllysine 17.4645648 275.1483255 C04700 0 BBBXWRGITSUJPB-YUMQZZPRSA-N HMDB0004207 Ala/Val/Ser/Ser 16.29070803 362.1801365 0 0 PYBNHAYHJYGNFE-XKNYDFJKSA-N 0 Asp/Glu/Glu/Thr 18.5743509 492.1703402 0 0 SNAMJCWDWQYEDW-AXNWQNLUSA-N 0 Ascorbalamic acid_1 15.31019442 263.0641032 0 0 FLVJBXHFHKVHJN-UHFFFAOYSA-N HMDB0029944 Tridecanoic acid 3.364252847 214.1934075 C13795_C17076 LMFA01010013 SZHOJFHSIKHZHA-UHFFFAOYSA-N HMDB0000910 )-5-[(tert-butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol 27.30141463 293.1989765 0 0 LGXDICLRWHYEIS-UHFFFAOYSA-O 0 2-(4-sulfophenyl)decane 27.34047053 298.1600348 0 0 CKICALMPWLOSSS-UHFFFAOYSA-M 0 Zinc dithionite 18.44822672 175.9448095 0 0 GRWZHXKQBITJKP-UHFFFAOYSA-N HMDB0059919 FA methyl(12:0) dodecanoic acid 27.30769409 214.1933539 0 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N 0 Glu/Glu/Gln/Phe 11.33239452 551.2225958 0 0 IWBAJCYEVYIIGG-QAETUUGQSA-N 0 Garcinia acid 16.06046955 243.9985713 0 LMFA01050511 ZMJBYMUCKBYSCP-UHFFFAOYSA-N HMDB0031159 Undecanoic acid 3.50235233 186.1620141 C17715 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N HMDB00947 Dihydrothymine 9.13101112 128.0586676 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB0000079 Glu/Glu/Glu/Glu 19.55977665 534.1808203 0 0 YCRSDZPMPKNXAJ-BJDJZHNGSA-N 0 myo-Inositol 16.9523831 180.0636152 C00137_C06152_C06153 0 CDAISMWEOUEBRE-GPIVLXJGSA-N HMDB0062138 6-Phosphonoglucono-D-lactone 15.76278784 260.0304386 C01236 0 IJOJIVNDFQSGAB-SQOUGZDYSA-N HMDB0001127 3-formyl-4-hydroxybenzoate 12.31434012 166.0266429 0 0 NXZBZWZORYEIJL-UHFFFAOYSA-M 0 Cys/Cys/Phe/Met/Gln 16.94075711 666.1741627 0 0 RVSNECNXOQHIMJ-VMXHOPILSA-N 0 Sinapoylspermine 3.788251857 454.2791839 0 0 WBJCGTCMGYUEFL-FPLPWBNLSA-N HMDB0033479 2-Methyl-4-propyl-1,3-oxathiane 27.48130895 160.092014 0 0 GKGOLPMYJJXRGD-UHFFFAOYSA-N HMDB0031572 Trehalose 6-phosphate 16.3296887 422.082439 C00689 0 LABSPYBHMPDTEL-LIZSDCNHSA-N HMDB0001124 Glutamylalanine 16.43642677 218.0903338 0 0 JZDHUJAFXGNDSB-WHFBIAKZSA-N HMDB0003764 Lys/Lys/Val 19.20070069 373.269002 0 0 QQPSCXKFDSORFT-IHRRRGAJSA-N 0 2-acetamidoglucal 8.546945206 203.0795431 0 0 LKFJQOCOGNNTCY-UHFFFAOYSA-N 0 2,5-pyridinedicarboxylate 15.77512961 167.0220912 0 0 LVPMIMZXDYBCDF-UHFFFAOYSA-L 0 Ile/Ile/Ile/Ile/Ser 15.45912814 557.3785485 0 0 YBFYZXNLTYGCJR-YTCCEPPISA-N 0 Cys/Phe/His/Pro/Pro 15.3589034 599.2532265 0 0 ZJJUNGRKSSMQIN-VUBDRERZSA-N 0 Ala/Thr/Thr/Ala 15.64356185 362.1799121 0 0 RGHXKYMVJZIBCN-HMELBQQSSA-N 0 3'-AMP 15.29866343 347.0629971 C01367 0 LNQVTSROQXJCDD-KQYNXXCUSA-N HMDB0003540 Cis-zeatin-7-N-glucoside 14.13888785 381.1648355 0 0 HTDHRCLVWUEXIS-HDNYONAXSA-N HMDB12201 2-hydroxyhexa-2,5-dienoate 8.783257129 128.0474683 0 0 SULAOKHHYKGIPB-PLNGDYQASA-M 0 para-hydroxyrosiglitazone 14.9103943 373.109681 0 0 AGQGGZNSVNKGDU-UHFFFAOYSA-N HMDB0060981 Dibenzo[a,l]pyrene 8.013329047 302.109133 C19174 0 JNTHRSHGARDABO-UHFFFAOYSA-N HMDB0060116 PG(12:0/13:0) 3.438350739 670.4047016 0 LMGP04010001_LMGP04010068 CATKZNHUBTWOSQ-YPJJGMIRSA-N 0 3-Oxooctadecanoic acid 3.307174386 298.2508406 0 LMFA01060060_LMFA02000240 YQGGUZWHNVQJMF-UHFFFAOYSA-N HMDB0010736 N-Formyl-L-aspartate 15.66390466 161.0325599 C01044 0 MQUUQXIFCBBFDP-VKHMYHEASA-N HMDB0060495 Bis-D-fructose 2',1:2,1'-dianhydride 12.19131623 324.1056903 C04333 0 DKOQIDXJOZQKIG-TWOHWVPZSA-N 0 Ascorbalamic acid 14.59944209 263.064078 0 0 FLVJBXHFHKVHJN-UHFFFAOYSA-N HMDB0029944 Ile/Ile/Ile/Ile/Pro 12.15296864 567.3991027 0 0 NJPAZKNCBNEUQI-WIKDVRPQSA-N 0 Ala/Val/Asp/Ser 16.61428017 390.174962 0 0 DDPKBJZLAXLQGZ-KBIXCLLPSA-N 0 N-hydroxy-L-leucine 11.49292862 147.0896646 0 0 HJEXNFCNNXWHLC-YFKPBYRVSA-M 0 5-hydroxymethylcytosine 14.30701921 187.0591933 0 0 RYVNIFSIEDRLSJ-UHFFFAOYSA-N 0 3-hydroxy-4-methylnonanoate 3.649810154 188.1413093 0 0 DKHBPKDDJNXAAP-UHFFFAOYSA-M 0 Cys/Cys/His/Lys/Pro 8.148897372 586.2365027 0 0 NWUBNEZGFPUKKJ-ATIWLJMLSA-N 0 Aspartyl-L-proline 15.31314606 230.0901993 0 0 UKGGPJNBONZZCM-WDSKDSINSA-N HMDB0002335 Oxalureate 10.5969662 132.0171341 C00802 0 UWBHMRBRLOJJAA-UHFFFAOYSA-N 0 N-Formimino-L-aspartate_1 12.94259649 162.0641942 C03409 0 XTPIFIMCFHNJOH-VKHMYHEASA-N 0 Proacacipetalin 8.061538037 259.1054059 C08338 0 KVHIMSJVFJPBKJ-MPVQUNCYSA-N 0 Alanyl-Serine 13.18032117 176.0796874 0 0 IPWKGIFRRBGCJO-UHFFFAOYSA-N HMDB0028696 Hydroxypyruvic acid 16.02737712 104.0110474 C00168 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N HMDB0001352 Neryl rhamnosyl-glucoside 12.52338409 462.2461031 0 0 YZJBMONDZNACEV-WQLSENKSSA-N HMDB0029349 CHAPS 7.649659649 614.3958437 C11321 0 UMCMPZBLKLEWAF-VOVXMVHRSA-N 0 Ssioriside 7.884900635 554.2363462 0 0 UTPBCUCEDIRSFI-UHFFFAOYSA-N HMDB0038934 Leu/Thr/Arg 10.30543894 388.243735 0 0 ZDJQVSIPFLMNOX-RHYQMDGZSA-N 0 Arg/Leu/Thr/Ser 11.50281094 475.2750439 0 0 IROQXFFIINVGQN-QMVSFRDZSA-N 0 N-Formimino-L-aspartate 14.43383812 162.0642146 C03409 0 XTPIFIMCFHNJOH-VKHMYHEASA-N 0 3-Ethylmalate 10.12172848 162.0527657 C01989 0 JUCRENBZZQKFGK-UHFFFAOYSA-N 0 N-Acetylglucosamine 6-phosphate 14.42742212 301.0561332 C00357 0 BRGMHAYQAZFZDJ-PVFLNQBWSA-N HMDB0002817 Oxalic acid 18.22753248 89.99528757 C00209 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N HMDB0002329 N1-Methyl-2-pyridone-5-carboxamide 7.133860923 152.0586676 C05842 0 JLQSXXWTCJPCBC-UHFFFAOYSA-N HMDB0004193 Ile/Ile/Asn/Pro/Pro 4.175072488 552.32686 0 0 UIEGPBMTQAJYOC-HGDYXINXSA-N 0 Flurbiprofen 13.74675013 280.0670916 0 0 SYTBZMRGLBWNTM-UHFFFAOYSA-N HMDB0014850 Glu/Ala/Thr 16.83648922 319.1380149 0 0 FYBSCGZLICNOBA-XQXXSGGOSA-N 0 Asp/Leu/Asp/Ser 9.367993898 448.1806189 0 0 DULXQOWNXSYNAS-NAKRPEOUSA-N 0 Capric acid 3.618436882 172.146426 C01571 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N HMDB0000511 furaneol glucopyranoside 9.309651051 306.095027 0 0 ZCBCXLRKTUDKOP-TUWMNXLUSA-N 0 N-hydroxy-L-pipecolate 7.307221839 145.0739728 0 0 SEWARTPIJFHCRP-YFKPBYRVSA-M 0 3-Hydroxyhexobarbital_1 4.186759828 252.1109454 C03068 0 CQIGOIONTHSZEA-UHFFFAOYSA-N 0 8-Oxodeoxycoformycin 11.06184025 266.1019812 C02957 0 PNAAOYLIDNSLKV-NBEYISGCSA-N 0 Ala/Cys/Phe/His/Ile 15.56166503 589.2690882 0 0 BEBLDMODHWKVRL-VWCSCAALSA-N 0 Rhamnose 10.88777302 200.0450774 C00507 0 SHZGCJCMOBCMKK-JFNONXLTSA-N HMDB0000849 arabinonate 13.70957168 166.0477748 C00545 0 QXKAIJAYHKCRRA-LKHOQCSESA-N HMDB00539 FA methyl(16:1) 3.307018572 268.2401077 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N 0 2,4-didehydro-3-deoxy-L-rhamnonate 14.87334549 160.0373516 0 0 CQZFXXYDOLONCO-VKHMYHEASA-M 0 Ile/Cys/Ser 9.383651633 321.135703 0 0 DURWCDDDAWVPOP-JBDRJPRFSA-N 0 Ala/Ala/Ile/Arg/Arg 4.170431514 585.3715273 0 0 BGGZIWRLXXMNBU-UYLCUJDWSA-N 0 2-deoxy-3-dehydro-D-ribonate 14.97231967 148.0372491 0 0 FNWZJGILAMUKQY-SCSAIBSYSA-M 0 xi-gamma-Undecalactone 3.625858938 184.1463138 C08571 LMFA07040030 PHXATPHONSXBIL-UHFFFAOYSA-N HMDB0038311 Adrenochrome o-semiquinone 9.537239696 181.0739401 0 0 YNKQTALYBHMWCC-UHFFFAOYSA-N HMDB0012883 3-Oxo-carbofuran 4.043337512 235.0844589 0 0 WXNZYYXXILQTKX-UHFFFAOYSA-N HMDB0032776 4-Hydroxybenzoic acid 10.71914156 138.0317739 C00156 0 FJKROLUGYXJWQN-UHFFFAOYSA-N HMDB0000500 9,10-dibromo-stearic acid 16.01888116 440.0930276 0 LMFA01090084 UXHXSKUOVZUHBJ-UHFFFAOYSA-N 0 Butyric acid 7.265472756 88.05232792 C00246 LMFA01010004 FERIUCNNQQJTOY-UHFFFAOYSA-N HMDB0000039 dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose 14.52246327 529.0867286 C12318 0 IVWGOICUSBJICO-XHUKPNCDSA-N 0 2-hydroxy-5-oxoproline_1 8.631630685 145.0375977 0 0 XWXRVFUXLXYGHK-RXMQYKEDSA-M 0 (R) 2,3-Dihydroxy-3-methylvalerate 7.323965132 148.0737036 C06007_C04104 LMFA01050452_LMFA01050469 PDGXJDXVGMHUIR-UJURSFKZSA-N HMDB0012140 methyl diphosphate 13.97329537 286.9969846 0 0 CWYTWLWLMJSIBB-UHFFFAOYSA-L 0 Ile/Arg/Thr/Thr/Val 9.140979921 588.3589244 0 0 DANVDXUVOBUMQI-LJTGZOJZSA-N 0 Phosphophosphinate 16.2623629 275.0324621 C12022 0 BAIYWTZQRMCJBV-FMMPLYQGSA-N 0 N-Acetylglutamic acid 14.12470945 189.0637287 C00624 0 RFMMMVDNIPUKGG-UHFFFAOYSA-N HMDB0001138 a phenothiazine 12.15794882 199.0457303 0 0 WJFKNYWRSNBZNX-UHFFFAOYSA-N 0 Palmitoleic acid 3.298782108 254.2246312 C08362 LMFA01030056_LMFA01030057 SECPZKHBENQXJG-FPLPWBNLSA-N HMDB0003229 Threoninyl-Proline 11.85269107 216.1110644 0 0 QOLYAJSZHIJCTO-UHFFFAOYSA-N HMDB0029069 Cys/Phe/Gly/His/Ile 15.85728035 575.2534402 0 0 SYCABMAVIIFMGW-BTAJCFKJSA-N 0 Mesylate 10.21969083 95.98798038 C11145 0 AFVFQIVMOAPDHO-UHFFFAOYSA-N HMDB0240280 Dodecanoic acid 3.380501939 200.1777053 C02679 LMFA01010043_LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N HMDB0000638 Gingerdiol 4'-O-beta-D-glucopyranoside 4.176300656 458.2520308 0 0 NIZBVVCYJIIIMW-UHFFFAOYSA-N HMDB0036122 Gentisate aldehyde 7.078901337 138.0317544 C05585 0 CLFRCXCBWIQVRN-UHFFFAOYSA-N HMDB0004062 Gluconic acid 14.54014902 196.0582452 C00880_C00800_C00770_C15930_C00514_C00257 0 RGHNJXZEOKUKBD-UHFFFAOYSA-N HMDB03290 Ala/Ile/Ile/Pro/Pro 4.145665135 509.3219249 0 0 UPXLAMQZSCMUPT-RBZZARIASA-N 0 Ile/Lys/Thr 11.48561011 360.2372198 0 0 CKRFDMPBSWYOBT-PPCPHDFISA-N 0 Glu/Pro/Tyr 10.06628411 407.1689678 0 0 ARIORLIIMJACKZ-KKUMJFAQSA-N 0 3-hydroxy-4-methyl-benzoate 7.144174706 152.0474399 0 0 ZQLCWPXBHUALQC-UHFFFAOYSA-M 0 FA (19:1) 3.247153789 296.2713901 0 LMFA01030083 INKQLYSQWHBEGS-ISLYRVAYSA-N 0 Phytuberin 3.366659005 294.1833554 C09709 0 YARAJYKHRCCDLG-UHFFFAOYSA-N HMDB0035754 Glu/Ser/Val 12.79471189 333.1535934 0 0 DMYACXMQUABZIQ-NRPADANISA-N 0 Glycerol 9.954186404 92.04730882 C00116 0 PEDCQBHIVMGVHV-UHFFFAOYSA-N HMDB0000131 Pyrimidine nucleoside 7.465794919 214.0955321 C03169 0 USNGMBVRXPPYEY-FNCVBFRFSA-N 0 Fructose 12.96473307 180.0635142 C00095 0 RFSUNEUAIZKAJO-VRPWFDPXSA-N HMDB00660 glorin 4.184129608 327.179729 0 0 VVFWZJAFYTZHAI-QWRGUYRKSA-N 0 amicoumacin A 9.333628491 423.2002888 0 0 DCPWYLSPIAHJFU-YKRRISCLSA-O 0 Polysorbate 20 4.102211194 522.3412887 C11624 0 HMFKFHLTUCJZJO-UHFFFAOYSA-N HMDB0037182 Lys/Val/Ser 13.51315119 332.2059984 0 0 GILLQRYAWOMHED-DCAQKATOSA-N 0 Ribose 11.99283587 150.0528723 C00121 0 HMFHBZSHGGEWLO-SOOFDHNKSA-N HMDB0000283 O-Acetylserine 10.4361193 147.0532238 C00979 0 VZXPDPZARILFQX-BYPYZUCNSA-N HMDB03011 2-hydroxy-5-oxoproline 10.68267874 145.0376025 0 0 XWXRVFUXLXYGHK-RXMQYKEDSA-M 0 Valproic acid 3.984097672 144.1150892 C07185 LMFA01020291 NIJJYAXOARWZEE-UHFFFAOYSA-N HMDB0001877 polyprenylpyrophosphate 4.583029581 300.0527159 0 0 YJTQQQQPZUKKGG-UHFFFAOYSA-N 0 Ethylmethylacetic acid 4.738449207 102.0681263 C18319 LMFA01020072 WLAMNBDJUVNPJU-UHFFFAOYSA-N HMDB0033742 Oleic acid 3.242151834 282.2559312 C00712_C01712 LMFA01030073_LMFA01030002_LMFA01030763_LMFA01030810 ZQPPMHVWECSIRJ-KTKRTIGZSA-N HMDB0062703 (2S,4S)-Monatin_1 9.355587247 292.105912 0 0 RMLYXMMBIZLGAQ-UHFFFAOYSA-N HMDB0041309 Thymine 7.133973074 126.0429867 C00178 0 RWQNBRDOKXIBIV-UHFFFAOYSA-N HMDB0000262 Orotic acid 10.44319404 156.0172097 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 5-Hydroxypentanoic acid 7.156317083 118.0630926 C02804 LMFA01050010 PHOJOSOUIAQEDH-UHFFFAOYSA-N HMDB0061927 Xanthine 11.40546884 152.0335216 C00385 0 LRFVTYWOQMYALW-UHFFFAOYSA-N HMDB0000292 Myristic acid 3.310951224 228.2090221 C06424 LMFA01010044_LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N HMDB0000806 6-aminonicotinate 10.79281609 138.0430292 0 0 ZCIFWRHIEBXBOY-UHFFFAOYSA-M 0 erythronate 12.62693519 136.0373202 0 0 JPIJQSOTBSSVTP-HRFVKAFMSA-M 0 (2S,4S)-Monatin 8.194769311 292.1059386 0 0 RMLYXMMBIZLGAQ-UHFFFAOYSA-N HMDB0041309 2-dehydro-3-deoxy-D-fuconate 15.76712854 162.0529254 0 0 VIWKBGJQSKXILW-AVLQTNBFSA-M 0 3-Hydroxyhexobarbital 7.188042151 252.1110276 C03068 0 CQIGOIONTHSZEA-UHFFFAOYSA-N 0 Stearic acid 3.230485466 284.2715164 C01530 LMFA01010018_LMFA01010047 QIQXTHQIDYTFRH-UHFFFAOYSA-N HMDB0000827 gamma-Glutamylvaline 12.22712865 246.1215611 0 0 AQAKHZVPOOGUCK-XPUUQOCRSA-N HMDB0011172 4-ethylheptanoate 3.609897355 158.1307264 0 0 RCVXVULZIOSNEI-UHFFFAOYSA-M 0 Palmitic acid 3.276026827 256.2402436 C00249 LMFA01010001_LMFA01010046 IPCSVZSSVZVIGE-UHFFFAOYSA-N HMDB0000220 Pyruvic acid 8.382669539 88.01591295 C00022 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N HMDB00243 2-C-Methyl-D-erythritol 4-phosphate 14.26991253 216.0401672 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0 coelenterazine v 15.45344098 447.1586303 0 0 NYDHAUJMUKSJRN-UHFFFAOYSA-N 0 2-hydroxy-4-oxobutanoate 15.294182 118.0267226 0 0 XJFSDAQUZXSRMY-UHFFFAOYSA-M 0 4-Hydroxybenzaldehyde 7.174830106 122.0368654 C00633 0 RGHHSNMVTDWUBI-UHFFFAOYSA-N HMDB0011718 Isovaleric acid 7.170950925 102.0681286 C08262 LMFA01020181 GWYFCOCPABKNJV-UHFFFAOYSA-N HMDB00718 Isoleucyl-Tyrosine 7.178481584 294.157694 0 0 MUFXDFWAJSPHIQ-UHFFFAOYSA-N HMDB0028919 METABOLITES_END #END