#METABOLOMICS WORKBENCH DovileAnderson_20231217_221628 DATATRACK_ID:4533 STUDY_ID:ST003036 ANALYSIS_ID:AN004978 PROJECT_ID:PR001879 VERSION 1 CREATED_ON January 8, 2024, 9:44 am #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 Drug Delivery, Disposition and Dynamics PR:LABORATORY Cornelia Landersdorfer PR:LAST_NAME Landersdorfer PR:FIRST_NAME Cornelia PR:ADDRESS 399 Royal Pd PR:EMAIL cornelia.landersdorfer@monash.edu PR:PHONE +61 3 9903 9061 #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 2 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 Drug Delivery, Disposition and Dynamics ST:LABORATORY Cornelia Landersdorfer ST:LAST_NAME Landersdorfer ST:FIRST_NAME Cornelia ST:ADDRESS 399 Royal Pd ST:EMAIL cornelia.landersdorfer@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 +61 3 9903 9061 #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:GENDER Not applicable #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 - M_Control_7h_A treatment:M_Control_7h RAW_FILE_NAME=M_Control_7h_A SUBJECT_SAMPLE_FACTORS - M_Control_7h_B treatment:M_Control_7h RAW_FILE_NAME=M_Control_7h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_7h_E treatment:M_Cefto_3g_7h RAW_FILE_NAME=M_Cefto_3g_7h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_7h_F treatment:M_Cefto_3g_7h RAW_FILE_NAME=M_Cefto_3g_7h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_7h_i treatment:M_Cefto_6g_7h RAW_FILE_NAME=M_Cefto_6g_7h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_7h_J treatment:M_Cefto_6g_7h RAW_FILE_NAME=M_Cefto_6g_7h_J SUBJECT_SAMPLE_FACTORS - M_Control_23h_A treatment:M_Control_23h RAW_FILE_NAME=M_Control_23h_A SUBJECT_SAMPLE_FACTORS - M_Control_23h_B treatment:M_Control_23h RAW_FILE_NAME=M_Control_23h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_23h_E treatment:M_Cefto_3g_23h RAW_FILE_NAME=M_Cefto_3g_23h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_23h_F treatment:M_Cefto_3g_23h RAW_FILE_NAME=M_Cefto_3g_23h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_23h_i treatment:M_Cefto_6g_23h RAW_FILE_NAME=M_Cefto_6g_23h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_23h_J treatment:M_Cefto_6g_23h RAW_FILE_NAME=M_Cefto_6g_23h_J SUBJECT_SAMPLE_FACTORS - M_Control_47h_A treatment:M_Control_47h RAW_FILE_NAME=M_Control_47h_A SUBJECT_SAMPLE_FACTORS - M_Control_47h_B treatment:M_Control_47h RAW_FILE_NAME=M_Control_47h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_47h_E treatment:M_Cefto_3g_47h RAW_FILE_NAME=M_Cefto_3g_47h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_47h_F treatment:M_Cefto_3g_47h RAW_FILE_NAME=M_Cefto_3g_47h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_47h_i treatment:M_Cefto_6g_47h RAW_FILE_NAME=M_Cefto_6g_47h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_47h_J treatment:M_Cefto_6g_47h RAW_FILE_NAME=M_Cefto_6g_47h_J SUBJECT_SAMPLE_FACTORS - M_Control_71h_A treatment:M_Control_71h RAW_FILE_NAME=M_Control_71h_A SUBJECT_SAMPLE_FACTORS - M_Control_71h_B treatment:M_Control_71h RAW_FILE_NAME=M_Control_71h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_71h_E treatment:M_Cefto_3g_71h RAW_FILE_NAME=M_Cefto_3g_71h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_71h_F treatment:M_Cefto_3g_71h RAW_FILE_NAME=M_Cefto_3g_71h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_71h_i treatment:M_Cefto_6g_71h RAW_FILE_NAME=M_Cefto_6g_71h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_71h_J treatment:M_Cefto_6g_71h RAW_FILE_NAME=M_Cefto_6g_71h_J SUBJECT_SAMPLE_FACTORS - M_Control_95h_A treatment:M_Control_95h RAW_FILE_NAME=M_Control_95h_A SUBJECT_SAMPLE_FACTORS - M_Control_95h_B treatment:M_Control_95h RAW_FILE_NAME=M_Control_95h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_95h_E treatment:M_Cefto_3g_95h RAW_FILE_NAME=M_Cefto_3g_95h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_95h_F treatment:M_Cefto_3g_95h RAW_FILE_NAME=M_Cefto_3g_95h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_95h_i treatment:M_Cefto_6g_95h RAW_FILE_NAME=M_Cefto_6g_95h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_95h_J treatment:M_Cefto_6g_95h RAW_FILE_NAME=M_Cefto_6g_95h_J SUBJECT_SAMPLE_FACTORS - M_Control_143h_A treatment:M_Control_143h RAW_FILE_NAME=M_Control_143h_A SUBJECT_SAMPLE_FACTORS - M_Control_143h_B treatment:M_Control_143h RAW_FILE_NAME=M_Control_143h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_143h_E treatment:M_Cefto_3g_143h RAW_FILE_NAME=M_Cefto_3g_143h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_143h_F treatment:M_Cefto_3g_143h RAW_FILE_NAME=M_Cefto_3g_143h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_143h_i treatment:M_Cefto_6g_143h RAW_FILE_NAME=M_Cefto_6g_143h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_143h_J treatment:M_Cefto_6g_143h RAW_FILE_NAME=M_Cefto_6g_143h_J SUBJECT_SAMPLE_FACTORS - M_Control_167h_A treatment:M_Control_167h RAW_FILE_NAME=M_Control_167h_A SUBJECT_SAMPLE_FACTORS - M_Control_167h_B treatment:M_Control_167h RAW_FILE_NAME=M_Control_167h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_167h_E treatment:M_Cefto_3g_167h RAW_FILE_NAME=M_Cefto_3g_167h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_167h_F treatment:M_Cefto_3g_167h RAW_FILE_NAME=M_Cefto_3g_167h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_167h_i treatment:M_Cefto_6g_167h RAW_FILE_NAME=M_Cefto_6g_167h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_167h_J treatment:M_Cefto_6g_167h RAW_FILE_NAME=M_Cefto_6g_167h_J SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B0_B0 treatment:BR_Blank_broth_B0 RAW_FILE_NAME=BR_Blank_broth_B0_B0 SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B4_A treatment:BR_Blank_broth_B4 RAW_FILE_NAME=BR_Blank_broth_B4_A SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B4_B treatment:BR_Blank_broth_B4 RAW_FILE_NAME=BR_Blank_broth_B4_B SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B1_E treatment:BR_Blank_broth_B1 RAW_FILE_NAME=BR_Blank_broth_B1_E SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B2_E treatment:BR_Blank_broth_B2 RAW_FILE_NAME=BR_Blank_broth_B2_E SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B3_E treatment:BR_Blank_broth_B3 RAW_FILE_NAME=BR_Blank_broth_B3_E SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B2_F treatment:BR_Blank_broth_B2 RAW_FILE_NAME=BR_Blank_broth_B2_F SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B3_F treatment:BR_Blank_broth_B3 RAW_FILE_NAME=BR_Blank_broth_B3_F SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B3_F_20200425222826 treatment:BR_Blank_broth_B3 RAW_FILE_NAME=BR_Blank_broth_B3_F_20200425222826 SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B3_i treatment:BR_Blank_broth_B3 RAW_FILE_NAME=BR_Blank_broth_B3_i SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B3_i_20200426061728 treatment:BR_Blank_broth_B3 RAW_FILE_NAME=BR_Blank_broth_B3_i_20200426061728 SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B4_i treatment:BR_Blank_broth_B4 RAW_FILE_NAME=BR_Blank_broth_B4_i SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B2_J treatment:BR_Blank_broth_B2 RAW_FILE_NAME=BR_Blank_broth_B2_J SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B3_J treatment:BR_Blank_broth_B3 RAW_FILE_NAME=BR_Blank_broth_B3_J SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B4_J treatment:BR_Blank_broth_B4 RAW_FILE_NAME=BR_Blank_broth_B4_J SUBJECT_SAMPLE_FACTORS - Blank_1 treatment:Extraction blank RAW_FILE_NAME=Blank_1 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 - QC_1 treatment:Pooled QC RAW_FILE_NAME=QC_1 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 #COLLECTION CO:COLLECTION_SUMMARY A hypermutable P. aeruginosa clinical isolate, CW41, was challenged with CO:COLLECTION_SUMMARY ceftolozane-tazobactam (Zerbaxa®, MSD, Australia) in the HFIM (C3008-1 CO:COLLECTION_SUMMARY cartridges; FiberCell Systems Inc., Frederick, MD, USA), in five biological CO:COLLECTION_SUMMARY replicates performed across two studies. The first study, with replicates 1 and CO:COLLECTION_SUMMARY 2, was conducted over 167 h and the second study, with replicates 3, 4 and 5, CO:COLLECTION_SUMMARY over 215 h. Briefly, the studied isolate was characterized as susceptible to CO:COLLECTION_SUMMARY ceftolozane-tazobactam (MIC 4 mg/L), and MDR (i.e. resistant to at least 1 CO:COLLECTION_SUMMARY antibiotic from each of ≥3 antibiotic classes) (17-20). The HFIM studies used CO:COLLECTION_SUMMARY cation-adjusted Mueller Hinton broth (CAMHB) and agar (CAMHA) [Becton Dickinson CO:COLLECTION_SUMMARY & Co., Sparks, MD, USA, with 25.0 mg/L Ca2+ and 12.5 mg/L Mg2+]. CO:COLLECTION_SUMMARY Ceftolozane-tazobactam was administered to simulate steady-state concentrations CO:COLLECTION_SUMMARY of ceftolozane predicted to occur in the epithelial lining fluid of the lung in CO:COLLECTION_SUMMARY patients with CF, following daily doses of 3 g/1.5 g and 6 g/3 g via continuous CO:COLLECTION_SUMMARY infusion (10.6 and 21.3 mg/L, respectively) (21-23). Total bacterial populations CO:COLLECTION_SUMMARY were quantified on antibiotic-free CAMHA, and resistant subpopulations on CAMHA CO:COLLECTION_SUMMARY containing ceftolozane-tazobactam (12 and 20 mg/L). CO:SAMPLE_TYPE Bacterial cells #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_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 (Figure S2B). SP:PROCESSING_METHOD IDEOM SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC chromatography at pH 9 using pos neg switching 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.pdf CH:WASHING_BUFFER syringe wash 50% IPA #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 24/04/2020 AN:ANALYSIS_PROTOCOL_FILE PQMS3-MPMF-WIN-0501_LCMS_data_acquisition_for_untargeted_metabolomics_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 polarity switching used, resolution 35 k, full scan MS:CAPILLARY_TEMPERATURE 300 C MS:CAPILLARY_VOLTAGE 4 kV MS:COLLISION_ENERGY NA MS:DRY_GAS_FLOW 50 MS:DRY_GAS_TEMP 120 MS:ION_SOURCE_TEMPERATURE 120 C MS:MASS_ACCURACY 3 ppm MS:PRECURSOR_TYPE [M-H]- #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples M_Control_7h_A M_Control_7h_B M_Cefto_3g_7h_E M_Cefto_3g_7h_F M_Cefto_6g_7h_i M_Cefto_6g_7h_J M_Control_23h_A M_Control_23h_B M_Cefto_3g_23h_E M_Cefto_3g_23h_F M_Cefto_6g_23h_i M_Cefto_6g_23h_J M_Control_47h_A M_Control_47h_B M_Cefto_3g_47h_E M_Cefto_3g_47h_F M_Cefto_6g_47h_i M_Cefto_6g_47h_J M_Control_71h_A M_Control_71h_B M_Cefto_3g_71h_E M_Cefto_3g_71h_F M_Cefto_6g_71h_i M_Cefto_6g_71h_J M_Control_95h_A M_Control_95h_B M_Cefto_3g_95h_E M_Cefto_3g_95h_F M_Cefto_6g_95h_i M_Cefto_6g_95h_J M_Control_143h_A M_Control_143h_B M_Cefto_3g_143h_E M_Cefto_3g_143h_F M_Cefto_6g_143h_i M_Cefto_6g_143h_J M_Control_167h_A M_Control_167h_B M_Cefto_3g_167h_E M_Cefto_3g_167h_F M_Cefto_6g_167h_i M_Cefto_6g_167h_J BR_Blank_broth_B0_B0 BR_Blank_broth_B4_A BR_Blank_broth_B4_B BR_Blank_broth_B1_E BR_Blank_broth_B2_E BR_Blank_broth_B3_E BR_Blank_broth_B2_F BR_Blank_broth_B3_F BR_Blank_broth_B3_F_20200425222826 BR_Blank_broth_B3_i BR_Blank_broth_B3_i_20200426061728 BR_Blank_broth_B4_i BR_Blank_broth_B2_J BR_Blank_broth_B3_J BR_Blank_broth_B4_J Blank_1 Blank_2 Blank_3 Blank_4 Blank_5 Blank_6 QC_1 QC_2 QC_3 QC_4 QC_5 QC_6 Factors treatment:M_Control_7h treatment:M_Control_7h treatment:M_Cefto_3g_7h treatment:M_Cefto_3g_7h treatment:M_Cefto_6g_7h treatment:M_Cefto_6g_7h treatment:M_Control_23h treatment:M_Control_23h treatment:M_Cefto_3g_23h treatment:M_Cefto_3g_23h treatment:M_Cefto_6g_23h treatment:M_Cefto_6g_23h treatment:M_Control_47h treatment:M_Control_47h treatment:M_Cefto_3g_47h treatment:M_Cefto_3g_47h treatment:M_Cefto_6g_47h treatment:M_Cefto_6g_47h treatment:M_Control_71h treatment:M_Control_71h treatment:M_Cefto_3g_71h treatment:M_Cefto_3g_71h treatment:M_Cefto_6g_71h treatment:M_Cefto_6g_71h treatment:M_Control_95h treatment:M_Control_95h treatment:M_Cefto_3g_95h treatment:M_Cefto_3g_95h treatment:M_Cefto_6g_95h treatment:M_Cefto_6g_95h treatment:M_Control_143h treatment:M_Control_143h treatment:M_Cefto_3g_143h treatment:M_Cefto_3g_143h treatment:M_Cefto_6g_143h treatment:M_Cefto_6g_143h treatment:M_Control_167h treatment:M_Control_167h treatment:M_Cefto_3g_167h treatment:M_Cefto_3g_167h treatment:M_Cefto_6g_167h treatment:M_Cefto_6g_167h treatment:BR_Blank_broth_B0 treatment:BR_Blank_broth_B4 treatment:BR_Blank_broth_B4 treatment:BR_Blank_broth_B1 treatment:BR_Blank_broth_B2 treatment:BR_Blank_broth_B3 treatment:BR_Blank_broth_B2 treatment:BR_Blank_broth_B3 treatment:BR_Blank_broth_B3 treatment:BR_Blank_broth_B3 treatment:BR_Blank_broth_B3 treatment:BR_Blank_broth_B4 treatment:BR_Blank_broth_B2 treatment:BR_Blank_broth_B3 treatment:BR_Blank_broth_B4 treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Pooled QC treatment:Pooled QC treatment:Pooled QC treatment:Pooled QC treatment:Pooled QC treatment:Pooled QC 3-Methylbutanoic acid 1407675 1103569 841696 834790 1098509 808111 1214526 1644725 636684 575875 803060 578600 4379055 2969135 832355 666605 699088 545581 6531183 3869560 1415560 1367947 928975 680358 10500000 6497176 2143516 2384129 1916674 1822760 16400000 14200000 3949255 4494988 3608762 5386927 15200000 11400000 5197330 5245019 5252666 5340624 672150 2123274 990645 627483 276452 243022 600802 217230 474261 236900 769388 290309 1106624 358203 385079 3350922 3669803 3737026 4197220 4137620 4050816 5317466 3948022 3340595 2612635 1993628 5152453 Hexadecanoic acid 17500000 23800000 28500000 25400000 32500000 39300000 19000000 30700000 23200000 35100000 19400000 29700000 30300000 27400000 25900000 22900000 22700000 61400000 53600000 21300000 22000000 19700000 20100000 24100000 29100000 26100000 23300000 27300000 30700000 23200000 56100000 33300000 37200000 31000000 43900000 67500000 70300000 47700000 68900000 52600000 43900000 39300000 83900000 30200000 29000000 34400000 30600000 29900000 26600000 24700000 28700000 24500000 27800000 26800000 25900000 26800000 26100000 3669154 3036390 2845949 2775760 2724550 2646724 53600000 50900000 48200000 47600000 47300000 48400000 Octadecanoic acid 11400000 18100000 21800000 19300000 27500000 33100000 12400000 29500000 18700000 28300000 13000000 23100000 22400000 18700000 21200000 16100000 17000000 56200000 36600000 11800000 12800000 12500000 14800000 15600000 16300000 15100000 12700000 15200000 16000000 12400000 18900000 15800000 14400000 14400000 19500000 34000000 32500000 17900000 22800000 28200000 24800000 22600000 72000000 23100000 20200000 27100000 22400000 21500000 17000000 17100000 19900000 16300000 21700000 18500000 19200000 19100000 18700000 3072127 2741013 2717822 2620142 2669742 2642562 41900000 37600000 36900000 35600000 35000000 36100000 ethyl propionate 1535556 2494816 766629 2202253 1828563 1595505 3156496 4264872 1847662 1556781 1730116 1200992 3843967 4746130 1454966 1117210 1548518 1045065 5618333 5633340 2840730 2936051 1666073 1910241 9081861 10400000 4631725 5039845 4652755 3185074 13800000 13800000 6900026 7499489 4967245 6691168 14000000 15800000 7789884 9464827 6203271 6507270 1514307 1555376 2476735 1363983 660625 936885 1632712 1571621 1445346 825979 1192743 785131 1368726 1335468 1097418 307599 366460 474406 410901 414947 414704 4030645 5106495 4765106 5517546 4929593 5059369 4-Oxoproline 74600000 78500000 73100000 74200000 73900000 73500000 75500000 72200000 71200000 74700000 76500000 71200000 77600000 74200000 72000000 71300000 78700000 76700000 73000000 65300000 66600000 72700000 74700000 74500000 75800000 74500000 66700000 67900000 77300000 68000000 69300000 73900000 66900000 70100000 67700000 73500000 74900000 70100000 68200000 68200000 73900000 69700000 79100000 83800000 80600000 74000000 73800000 77200000 81200000 80400000 76400000 75800000 71300000 82000000 78400000 79800000 69700000 50134 173091 267026 355533 405243 442642 75900000 69700000 74900000 74300000 70000000 73000000 FA ethyl(6:0) 433243 422411 517293 417146 477180 453713 440914 468935 430026 396013 438286 436826 422472 438082 418735 386635 468911 442381 409834 536286 461769 431255 513627 489178 457879 402214 428757 398806 433647 536673 406446 434486 433962 414619 420728 477325 350328 474912 437825 418375 464579 540652 647696 398710 400951 439607 519310 399030 440140 415894 419650 389537 353494 385985 408564 431536 422641 256265 287321 268286 315053 289137 333089 368425 440364 434180 401065 371688 436230 4-Hydroxybenzaldehyde 1373593 1835335 1581394 1871941 1394231 1443397 1033372 1193794 2660792 2533183 2948451 2234639 1586251 1089996 1123367 2098980 2612385 2133619 1187698 1326087 1225620 914774 987165 1278569 1213817 1324018 700743 1401156 1023286 882111 1961075 1507196 840227 1209944 800066 1121593 1107813 1012953 631555 639725 763355 597815 3337805 4407188 3442727 2765431 1497808 1348179 2837054 1378095 2748962 1232403 2521061 1183816 3323033 1453107 1906996 265697 254716 280606 293626 276319 288462 1099058 1084495 1089581 1075678 1130314 1013976 3-Hydroxybenzaldehyde 729129 926291 1017016 1170951 875167 814468 685491 751861 1592991 1374180 1624635 1161783 725216 656164 733936 1097900 1426647 1042515 737062 733999 808195 669347 667955 886478 571055 729378 458466 879953 709237 732823 762515 768397 603892 780556 569267 775144 549690 706570 535796 530537 612679 421669 1504706 1847217 1451270 1366734 762026 784187 1572085 799180 1382328 784766 1243466 776565 1434687 899582 645456 243796 253250 266371 268931 301788 280085 658987 785503 647617 693801 703044 785828 sodium dodecyl sulfate 636804 846813 706842 783788 597137 1010113 791155 1129495 543871 1035146 599163 517586 691401 646266 653410 679942 1893553 1355883 731304 601884 529610 509845 552682 3904333 3250661 556991 2000922 1536631 916876 587826 879781 665668 589159 2125838 1482580 975810 1068221 634663 726391 773223 1434126 1060610 1806385 999076 777787 1149917 855491 701439 937447 602362 893570 611730 928185 870672 920941 640376 587083 232160 258296 243986 249351 243890 238461 1415874 1403136 1396084 1456918 1334562 1393692 FA methyl(8:0) 25900000 37200000 29300000 38800000 28300000 26000000 15700000 25100000 28800000 26600000 33200000 23000000 28000000 22900000 20200000 25100000 21800000 20800000 19700000 28400000 20200000 17600000 21800000 37300000 20200000 26300000 16900000 35500000 28800000 29200000 36900000 29100000 27100000 40200000 18000000 25700000 14500000 8711463 7229641 10300000 11000000 9743931 53600000 15500000 16000000 11600000 18600000 10900000 21400000 10700000 26200000 13600000 21500000 9131502 15300000 13000000 12200000 218078 228045 226154 235247 209705 224294 9465782 9381149 8942091 8635791 8713763 8498222 Rishitin 178015 231906 225044 219212 264874 269421 251668 212980 226997 243728 231130 236535 245464 224142 225463 233681 263808 226109 205142 223976 223444 225150 275481 257488 213860 249472 268341 297499 277112 268672 236048 207763 220047 251899 235612 253666 219531 211403 220301 238134 290695 230124 231228 208651 243378 237433 267290 226513 192904 242502 293323 269735 242345 265642 253893 237941 249338 183568 205028 216656 224817 236280 222249 254166 200143 233396 236293 299158 287707 Orthophosphate_1 28200000 28000000 28200000 27100000 26800000 27700000 27500000 30000000 26100000 25800000 25000000 26400000 29600000 28900000 27000000 26300000 26200000 27700000 28100000 26900000 26700000 26800000 25900000 27700000 28300000 28400000 26400000 26400000 26300000 28800000 29000000 29400000 27300000 25300000 26000000 29000000 29200000 28700000 28100000 27000000 27700000 26800000 29000000 29600000 27700000 26500000 26500000 27500000 26900000 28400000 25900000 26200000 26100000 25600000 29400000 29000000 27300000 164398 203710 202212 215404 215971 216070 28900000 28300000 26200000 26500000 27300000 28700000 Tetradecanoic acid 1398410 1543161 1926487 1785127 1651323 2039663 1847135 2120237 2532982 2309108 2026711 2617516 1341291 1491743 1436185 1509048 3118790 4714146 6458917 1347073 1566509 1515135 1413498 1938365 1856033 1404721 1838384 1980921 2388297 1357875 4600909 1965191 2687970 2089492 2839649 8060468 4015752 2730037 4576123 3251305 2283887 1973642 13400000 1729784 1835365 2068506 1572273 1736587 1418685 1519587 2334130 1388546 1587256 1448415 1283048 1590637 1523396 195306 202730 212695 213572 206340 174284 3384780 2983275 3069704 3118979 2732695 2742359 FA (8:0) octanoic acid 11500000 12400000 14700000 14700000 11500000 11600000 7232538 10400000 12100000 12500000 11300000 10400000 13700000 11400000 9090679 10700000 10100000 10000000 10900000 11200000 9518171 8894402 8283455 17200000 11000000 10500000 8349575 11800000 13900000 14600000 16400000 15100000 11400000 17100000 6885676 14600000 7333808 6671654 4721535 5684092 5619620 6585056 22600000 6360465 7205948 7457382 7269680 5503805 8012703 5511571 9823336 6195667 6504566 4689078 6736379 6570627 7216042 196790 208775 234757 212652 202206 213155 4716329 4695813 4618630 4306912 4866166 4734597 4-Hydroxyhexan-3-one 641932 664741 546500 653913 788320 528638 815627 534428 594018 625238 535090 593980 757945 546855 481985 567963 516539 644690 682304 478552 457995 457937 593514 687869 727521 468053 500361 601893 673001 822103 822499 684808 477480 619421 677583 824783 519640 348158 313137 491026 388855 536368 1117201 601586 495174 357921 277424 531712 334485 304165 374755 321771 310255 388529 373090 324527 419929 193800 223986 226773 206726 224301 219534 746920 354436 399267 362921 339540 350380 Dodecanoic acid 2591174 2765608 4186006 3983224 3983061 4097829 3252298 4154878 3455649 4126699 3148647 3716049 2398759 3423587 1815380 2557189 3061958 3494995 2830552 2669220 3209211 2739922 2284163 3217662 2826250 2702699 2888200 3747155 3656737 2765125 3561622 3307454 3188721 3769452 3075353 3111524 3071130 1757379 2411089 2830974 2359953 1945033 5413891 2930821 2235767 1980206 2303139 1606419 2423029 1813000 3073766 1769507 2160667 1513581 2097862 1879337 1488831 176414 193524 199451 190134 208302 183663 3919087 3479723 3344800 3103533 3240617 3097023 Orthophosphate 60500000 69300000 64600000 66600000 64000000 65100000 58200000 63600000 66000000 65700000 63200000 69000000 59100000 59300000 69500000 64600000 69200000 65300000 57800000 56700000 61800000 63500000 64600000 68300000 62200000 60700000 60700000 62700000 58900000 56900000 58400000 60100000 57200000 58500000 51500000 55300000 53600000 58500000 57900000 58400000 54500000 54900000 66600000 76400000 64900000 68100000 68700000 67000000 69500000 67600000 67300000 61300000 62400000 65100000 66100000 65200000 64200000 98576 0 159504 175054 187178 192063 65500000 63200000 63100000 61200000 61200000 59700000 Maleimide 278689 231602 276524 227931 306177 300130 237373 242104 225224 229636 284802 219184 226607 245777 221769 286896 304901 301113 251619 229598 196568 217019 222867 327621 240818 213668 234368 237414 234047 335360 264626 244704 249730 254933 247860 244533 231755 231374 240163 221113 273703 229736 237133 248922 257002 261302 241726 259990 213506 216750 218994 263645 326235 250271 273697 275297 375425 188864 198509 176417 173595 193016 191154 225553 142780 258848 228456 256166 273874 Hexanoic acid 2609896 2555146 3439995 3482159 3014583 3479380 1859273 2493470 2990804 3410868 2835168 3480324 2569372 2665168 2178837 2935691 2934560 3319166 2808947 3332267 2459413 3067269 3044074 4226144 2269133 2206137 2760327 3442390 3905416 3833658 3298404 3225970 2845071 3893810 3433531 4398870 2595247 1954305 1902335 3362312 2334364 3063335 4217736 1405154 1970809 1882449 1505640 1501452 2140477 1925105 2620843 2356390 1844384 2027318 1587733 2032234 1841472 168790 168031 175561 173333 203266 193916 1253402 1388809 1560960 2286263 2245290 2249208 2-6-10-Trimethylundecanoicacid 230277 187244 184076 208236 163329 185388 187443 163539 169612 195348 200881 171904 192851 208345 198539 196884 230775 183686 197820 201379 195037 195460 199847 162728 177118 210539 192144 199884 186311 183364 194580 173718 199491 179879 156260 165584 177230 184090 179876 190949 159140 178012 187331 214748 178413 183515 170333 191537 212440 178113 192657 194453 166834 185630 188274 168338 154267 176270 176032 161444 168563 166402 164885 198498 168141 212604 165154 159542 161533 FA (18:2) 549146 216872 484905 545284 279216 1078671 262355 715995 243588 1090682 159112 703858 517581 375557 308130 352346 315381 1274068 339441 251272 309174 301884 147645 566995 1174327 195491 376308 669591 978579 223184 1417396 820247 678844 366752 600408 609778 1111827 895228 2914586 1213345 1354564 771694 1235716 1449576 305285 1149699 638931 362497 353544 308991 610124 298625 350856 351757 710445 572046 598662 156764 177212 155816 164676 162247 166006 3427398 2631344 2521608 2426655 2349698 2168621 [FA methyl(11:0)] 10-methyl-undecanoic acid 195160 225072 185326 168851 167748 186365 198591 206992 171825 169756 183920 203735 254461 205589 209976 181742 197148 177860 178662 175890 163295 160781 162744 217616 224638 166817 181184 204573 190652 185860 187951 183886 186338 180082 159443 173949 193810 183953 186898 182979 210251 203509 191728 184694 169799 211656 219154 177868 198220 200262 194444 183980 145829 198325 189721 158435 190586 145325 155790 141426 159086 151774 156758 179298 191196 196345 186704 187385 203693 Scytalone 386740 365250 395560 409527 464508 404066 390722 419152 457641 494650 421886 399099 350669 369412 344617 449948 480000 461500 410325 461295 399876 403146 489746 441913 366759 472057 421786 441481 374432 342890 393475 376306 452321 514792 433161 466226 487514 499569 413036 418441 472645 476353 396198 351926 397799 378394 496661 440833 412398 522993 426948 442838 451920 407494 500831 518088 493505 163619 152315 161936 154336 165390 162914 434868 363406 439308 427497 389442 425885 Ile-Ile-Lys-Pro 242063 233752 209369 258087 285347 252195 170072 217021 229872 237314 258640 253586 199468 211580 233312 276632 248160 272363 183631 194083 262489 256278 315168 250166 173318 180323 231707 257908 260752 262339 176058 168675 214121 210094 234912 234530 133219 187623 191298 257351 208688 254325 224581 186331 224577 219346 239506 222721 249480 269922 272447 272816 265373 253111 270114 271971 244975 77700 107541 116848 145056 161013 166757 225487 232507 213732 200897 266658 215750 (S)-3-Methyl-2-oxopentanoic acid 2620170 2152098 2870753 4193336 3756799 4165644 1055655 1230884 5550944 5964649 6917795 7294441 1738267 1519358 4123767 3758600 3594319 4717791 2406887 1842828 4652953 4952809 3503686 3367713 5269784 4024257 7810153 7878241 7838565 6627064 11200000 8319718 8275130 9682290 11800000 11000000 12800000 10200000 8971699 11900000 11200000 13000000 2145072 1226718 1315795 2251225 2322350 2286331 2010916 2855101 3216517 3401226 3217712 3774336 2287378 3520611 3026112 60407 102344 111673 140021 178270 164172 7523352 6205188 4232468 5367805 6343043 6708445 Orotate 25900000 23500000 27300000 24600000 26600000 25400000 22700000 23600000 23200000 23000000 22700000 23700000 23600000 26400000 25900000 23500000 24300000 23300000 24100000 23900000 23100000 23400000 24400000 25500000 24400000 24900000 24100000 26000000 24000000 22700000 26500000 26400000 23800000 23500000 25000000 26000000 26700000 27700000 25500000 27400000 27700000 25700000 25400000 24800000 24100000 23100000 24000000 24800000 22900000 23500000 23200000 21700000 24800000 23600000 27000000 24400000 23800000 129293 138820 135332 131040 140615 124308 24100000 23600000 25700000 26600000 24500000 24000000 9-Oxononanoic acid 908672 305473 326317 321470 360895 398996 331412 257373 429476 290906 304194 314611 603446 494258 377187 317566 278702 293118 280913 440806 576328 331836 371535 304937 938754 340954 274876 506126 279069 385359 543456 352807 369237 323618 264191 349847 301382 606880 376470 423220 316725 341695 286051 431723 469296 317224 634556 341995 337661 498425 285735 313033 295035 489081 309107 417770 348737 120289 125848 121986 130776 149406 118439 289216 370690 384982 324817 295167 290669 4-Methyl-2-oxopentanoate 5178799 5959940 12000000 12300000 13500000 13700000 3041323 3485707 23400000 23500000 26600000 27800000 3754191 4204111 14600000 13600000 12800000 14900000 5366121 5003807 21500000 19100000 12200000 12600000 9870982 11900000 36400000 33000000 32000000 21000000 25800000 21700000 37000000 45900000 37300000 39000000 30600000 32600000 37500000 50100000 39000000 42000000 7772363 2230574 3814536 8134342 11200000 10000000 7965816 10900000 10900000 11100000 11000000 10900000 7745060 10900000 11700000 67550 94191 123317 130007 145967 144345 15500000 19100000 20000000 21500000 21600000 22900000 Phenylhydrazine 3204721 2649740 3359418 3589947 3205914 3245214 3173603 3437546 3590772 3781977 3474791 3751140 3000496 3285166 3461648 3669428 3625931 3406985 2776869 2895243 3592479 4304745 3226834 3511885 2050742 3123691 3336660 3310261 3274666 2629966 3108802 3262644 3215222 3419315 3222137 3014659 2920860 2970498 3398764 3262833 3270018 3025453 3258988 3754379 3296930 0 3606850 3601466 1906832 3379367 2102017 3082612 2994874 3207056 3002220 2997252 3302916 33069 88482 120818 124427 199006 0 2963218 3322786 3444035 3534179 3313713 0 (R)-2-Hydroxyglutarate 16200000 14500000 6082892 5625353 5739723 5467132 9935312 10600000 3389351 3330090 3200196 3106135 8857285 8936185 8435652 5195014 5954529 5435677 7415564 7112952 9512330 9029782 7873987 6556701 6577374 6930494 18600000 14200000 11600000 9762183 6663850 6300074 22700000 16600000 14000000 14200000 6548394 3010906 15500000 15700000 13400000 12900000 6122774 7521090 6547619 6208100 5464564 5378380 5618394 5512689 6263228 5254513 5787548 5517489 6466543 5532372 6069103 90639 94376 101405 110063 110068 116472 8942659 8773589 8303979 8020493 8477471 8514301 FA oxo(8:0) oxo-octanoic acid 113743 91804 106811 109582 113111 139135 86607 89740 73034 71401 117526 127947 85080 87598 104690 96299 111179 130912 122922 119958 150187 95322 96303 110400 97359 89003 76464 126334 125271 127570 95485 127382 79773 86696 119665 128513 123266 86026 82374 88000 94427 128270 104613 80853 75367 109996 72854 79938 125836 93940 105221 90565 102080 95665 106671 80681 110926 89942 96030 94137 109334 106303 87038 101879 116383 78754 107048 98164 121681 7E,9E,11-Dodecatrienyl acetate 220783 280841 191591 348928 222070 276284 269077 474449 223501 449274 406017 268962 277621 220556 414989 181730 225451 228850 204355 262368 331860 223370 526358 236793 290444 347819 196907 325847 483367 289415 270752 221955 293170 431474 343522 329131 175428 210444 227705 215138 294331 241718 244535 167924 287332 173929 250395 152040 201895 234455 198874 171636 191401 160158 232801 263299 181872 90664 102419 106566 104350 110041 116781 170952 198268 200567 207759 272280 287384 FA (17:0) 394626 368755 427587 484693 507781 564682 369930 874219 552579 635434 300859 559659 448224 387840 505651 363959 485464 1214782 610460 431692 309299 325410 368487 733796 496600 369113 309458 411289 415659 299411 727723 521683 402857 431966 496198 613896 764443 735256 1162025 617954 661124 559954 1611895 541256 451496 533902 452254 464633 349966 340891 696979 340404 474559 318930 421280 393747 504654 101217 106922 98049 103163 96362 99229 981556 862669 853176 838316 763972 800472 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 234238 246382 266390 240595 251209 326968 540544 290215 264333 349199 317131 0 323943 450387 359129 286785 296242 280970 301158 273578 303057 294505 244355 239253 243534 264616 310546 251511 311769 262413 211595 232691 271878 292580 279534 361679 247400 242893 324701 284233 338403 233058 223029 263608 390573 270502 219950 335117 323954 369287 317267 373017 263997 269160 304832 357620 280631 98318 99291 106479 100645 124376 102547 274390 261452 302355 366374 304150 341061 Imidazol-5-yl-pyruvate 0 96923 117525 261780 265899 233284 80156 186834 401492 302596 181204 268463 114399 268750 228951 256254 193107 223312 389625 377166 681239 480787 179244 182360 380899 410077 1298788 927352 793757 465821 674149 688368 956775 736651 907177 589008 677193 794200 1048598 855256 785371 766149 121992 0 0 132180 143709 105703 167105 190755 137796 107126 138261 148432 126351 89765 127452 32069 46423 94076 96679 80961 80171 435384 450628 399191 462260 403819 159630 Decanoic acid 3920777 4293720 4735883 4347457 4005718 3817464 3357002 4160341 4938724 4593069 4285814 4161028 4295209 4946135 3162953 4093453 3806145 4599848 4086656 4184641 3466570 3615983 2995284 4913442 4255026 4538525 3821778 5230683 4481812 4946790 5760556 4786751 4457311 5924619 3679964 5052405 3602718 2479816 2344528 3127657 2080969 2293907 8530138 3299562 3369639 2374266 3230292 2940071 3363414 2743909 3973601 3100102 3140839 2663454 2863337 2978705 2804431 77542 84975 94162 94089 87844 84530 2062196 2153628 2066276 1881326 1904186 1982765 FA methyl(14:0) 495464 419349 513655 463510 436074 508097 571561 540034 438045 550469 314260 478369 458974 435362 331138 362234 411375 1047281 407864 486917 421879 304808 304043 902653 687857 491520 509618 545584 495351 313758 1172992 444164 667882 462460 618135 781574 981211 763636 2215620 617038 480962 449702 1028164 519542 512816 427845 378162 382690 363930 388238 984355 302389 370094 332001 321340 407152 623914 87713 100449 94024 91489 95475 96245 722271 704489 706738 621026 580537 574740 3-Dehydrocarnitine 1032542 414982 772829 900734 1197961 1004856 973382 702051 654503 884127 832913 837446 1193398 823774 687146 758137 844593 456543 1209246 815866 894796 1003986 1155787 927044 1412706 1060974 634067 825449 1115905 525676 1421212 1272684 896978 888961 1240098 1299687 1303307 1037297 907092 391582 1297968 1412732 777405 1318080 661107 722139 617841 622478 772843 684277 480366 375868 365813 312954 1337038 1039081 894701 71092 98505 99198 86644 121607 123680 1023633 1043829 852213 820848 1248949 1225576 4-Hydroxyphenylacetaldehyde 273448 185822 257804 225386 186541 178505 356793 238047 253038 260787 285727 171626 514096 305642 395386 239434 273668 325981 413537 284260 276713 309806 340689 376314 447434 332647 319571 318390 392431 251470 397535 496245 372344 312346 440339 457725 392284 338492 345420 359536 590063 522414 227114 481652 340328 262247 359940 322145 399112 413656 332307 459096 362441 492605 353531 563088 391284 53308 57921 64466 85472 78625 97741 358085 278144 322023 343386 313168 317826 Oxalate 245876 303919 199353 261668 175206 211880 293703 307012 199800 224422 183517 292427 431591 317653 286430 188287 211380 172934 296375 184330 254080 210124 221657 201874 297012 313221 244159 234780 159834 227569 342852 256625 162843 203878 155630 199119 291318 269487 177974 206167 175445 170062 247554 316936 282737 270717 173383 229398 188611 175082 229428 152005 222190 153531 257215 189929 206909 92332 90561 74111 82512 112128 0 2727877 2829477 2815404 2821462 3017272 2558834 FA oxo(9:0) oxo-nonanoic acid 709113 663368 386689 741763 532894 552702 914414 504696 709754 927996 770939 504380 405957 1065402 540711 641293 862276 667309 563119 662138 520786 593189 668911 797559 790373 332075 673603 1163809 576965 583932 526855 470533 542129 697169 886046 930665 639517 240926 578785 422695 296682 218943 789501 381444 504898 495780 424460 674826 690125 574323 944473 639938 771197 446451 196819 398292 529009 79225 85056 86479 82366 71104 74217 462118 424423 399571 355197 469014 433136 Hexanoyl-[acp] 119743 142567 113340 0 159155 82186 130602 155322 102842 155234 119993 118566 105751 137440 157253 162387 138922 126668 147588 108775 134688 144572 141138 149702 147216 143678 160666 142456 132224 139114 133671 175864 131781 111826 145412 150039 207182 142677 106462 132659 101446 173791 146686 150974 146579 145684 117550 162797 129737 152677 165278 131477 117455 114534 133649 251941 137922 95310 113613 107865 82160 108234 100005 112638 124416 138973 109035 122034 120171 4-Imidazolone-5-acetate 224001 179053 121520 124222 120588 152449 254967 242735 130436 88845 128407 151462 287137 210747 155301 142142 158965 136430 306481 204586 110060 180460 129380 132433 265785 167806 117834 174282 151334 118871 277219 187596 108806 161557 145774 146432 273517 187449 145486 113946 121297 107218 119800 296596 192041 141978 167362 72421 195429 114581 160570 127948 133300 104561 118782 101062 107809 71571 68511 68620 79887 80148 79721 116199 160602 232776 147783 131590 182586 Bakkenolide A 173922 120212 128103 156883 146747 180861 138472 155784 164178 174060 169008 213068 143888 160876 179230 158229 158239 209580 146889 162685 119780 129355 153915 201319 135367 211531 148540 160600 158958 188747 168559 156408 191241 131428 172961 261992 138487 137932 155142 117257 109277 143850 267551 142001 120500 209437 158099 159399 165380 187709 179777 170484 170310 148481 169430 208902 215307 64914 74035 68752 71090 72630 67048 149779 172307 171708 186933 192777 192616 Val-Pro 7954848 9086996 9223360 8387694 7705898 8258571 7893380 8695964 8618940 7370616 7414235 8048228 8066444 7814413 8795917 7126922 8584586 7896037 7650775 6877632 8250085 8001692 8258327 7964316 8671323 8098312 7795401 7798847 7987671 8104378 7418487 7713162 7483858 8262167 7741354 9804221 7099632 7404649 7509076 7875527 8097405 8257766 8700323 7901480 8433315 7945742 8146098 7619109 8663810 7992242 7482734 7981714 7646563 7893909 8927626 8517501 8032643 14456 46468 70058 69466 79661 82400 8237900 7756212 7522467 8703903 8251224 8625941 5-Oxopentanoate 1796969 1788635 2042417 2050219 2151093 1993817 1471360 1801754 2253413 2251191 2295987 2660856 1710414 1669223 2185519 1972451 1975435 2156067 1675653 1472670 2490924 2298013 1978478 2128655 1742544 1895418 2456590 2503615 2189751 1835910 2594902 2807513 2639922 2874206 2851863 2773573 2590210 2327792 2558170 3170104 2570693 2573552 1812783 2018359 1853057 2021476 2073731 2133129 1923038 2030274 2128775 1773139 1905141 1863899 1839770 2144854 2121098 40304 46176 62047 68348 59546 62637 2149008 2392179 2121480 1730405 2059607 2284042 Butanoic acid 291757 232640 291824 243430 144600 177050 288652 222301 203205 257401 187356 262831 382954 291099 418972 233966 205370 197012 560741 383731 381251 215868 166934 215137 720347 526984 298503 297503 166863 111563 997157 797692 395502 307763 240852 200891 797225 724099 511704 323667 263566 227554 220781 299048 221530 321211 123032 138344 169807 142724 252198 119213 135378 107817 100547 94535 186316 54928 56297 88524 65027 63633 62899 505092 431675 420603 303919 255509 154478 FA methyl(6:0) 2218722 1847977 2617527 2176533 1875995 2058323 1577277 1804292 1766543 2149305 1686184 1482162 2193816 1889916 1439586 1961328 1780844 1957024 2029767 2212997 1630729 1449122 1338206 2630354 1995739 2006857 1514119 1800540 2690435 2747558 3222738 3110392 2222276 3031513 1387427 2481888 1733731 1176722 964572 1406627 985180 1390743 3170483 879690 1281376 1375397 963342 928949 945354 914019 1113066 1016473 1041034 911995 936585 1035760 1118136 55372 58039 60567 63757 54331 68183 1039079 925369 910891 1121539 1021326 1037311 (R)-2-Ethylmalate 9083482 10700000 13300000 10700000 9223648 9972050 7868606 9971741 13400000 9547159 8382550 10100000 7708616 9567266 12800000 9035896 8898814 10500000 7420358 8512502 13600000 8312049 9067603 10300000 8120279 9413447 10100000 11000000 9030794 0 7727726 9664888 9458715 12100000 8984041 0 8051388 9421243 9938559 0 6690908 10300000 10100000 8597344 9240695 12700000 9517526 9052681 11600000 9874839 8105879 1486958 8601875 9037333 0 9443601 0 39698 0 52164 62845 56344 59252 10400000 10100000 10500000 10100000 1676639 0 Ala-Lys-Lys-Val 460598 513628 448884 480700 503626 472348 453655 406932 453887 464075 463816 461216 435201 470453 452715 421965 449492 462096 412802 510807 427769 507666 468155 431655 495272 490630 435003 481779 511062 439409 569974 433392 442554 488838 449743 463096 477029 431059 491547 478436 488443 453240 528743 471058 457402 436546 449398 430264 436038 472936 484217 509328 502797 461293 522186 476889 471436 53944 62066 66343 60879 60798 57965 439939 470049 460855 446394 470333 433372 N-Acetyl-L-2-amino-6-oxopimelate 5617438 4972433 6912004 6475905 6230231 7858768 3627627 4592629 7600281 7619323 7410779 8599613 3400675 4668583 7554320 8181523 6983036 8700536 3441656 4031696 8045103 8529623 7796047 8472073 3436008 4604396 7266517 5810867 7268212 5456592 3631447 4725417 7775706 6024108 7080389 6192897 3574973 4555930 7093272 7875629 7284083 7326132 5577623 3576366 4080366 7577455 7157527 6957005 5686353 6664302 8348165 6805527 6659730 6757391 5514261 6900558 8477331 50069 54826 57194 59762 56414 64578 6477142 6373660 5697518 6111383 5464166 5937226 3-Propylmalate 200942 172591 162062 175881 172328 181042 196293 202154 189884 162919 173123 160573 233249 203069 163739 155630 169058 164119 252356 230720 272461 249943 162676 168840 340822 439770 286476 312652 245983 253340 623150 679064 325555 336510 269860 359548 675801 563596 303813 390778 275450 222729 232979 192742 180569 193112 169587 143342 148403 160305 145849 168035 181856 183626 189494 194030 180888 47985 55638 60872 59032 57896 64734 293267 293401 266210 230625 278798 320321 Phenylpyruvate 0 0 751282 613099 629859 722612 690992 751329 5124558 4795097 6419085 5853258 2190139 2781748 3942923 2553610 794240 891493 2802751 3071817 3763485 3081623 2995450 2576000 1342290 1686999 2187762 2374105 4532316 2745409 1582356 1533204 1957792 2154716 2501241 3494644 2425313 3053186 2846556 3085278 3632331 5033490 0 0 0 0 688630 499209 0 971789 0 611605 0 1011304 0 875730 0 26595 35336 31724 55667 41657 37189 1776378 2640633 2275811 2401728 2838863 2651414 FA (20:0) 121746 236289 223828 222356 299166 379857 143615 334988 187596 396921 142826 234436 231799 206942 252753 170935 180182 652078 347237 130188 134877 127272 140941 215899 198376 155625 152116 175352 190620 120729 230430 191271 170599 148444 308913 322071 316451 195395 276404 389282 353345 303335 779117 265876 216298 337285 261503 235667 191409 175749 329034 176200 242366 217969 228540 244281 224777 46020 51885 48076 54816 43298 49753 628134 517819 543511 505876 499775 459422 2-Octenedioicacid 168489 142345 167861 123351 153422 184691 149392 178686 140823 135228 141027 155145 133973 126336 131837 137231 139556 184197 155219 134126 138547 118545 146674 129892 149327 155880 140331 146860 171239 142686 135205 132955 147182 133948 152848 134276 143499 148924 135621 152389 165181 162763 141933 121954 139942 146108 129898 129374 160363 158247 134265 149080 129472 114706 183710 140202 125320 41263 41885 51030 54378 51628 51484 129841 149642 153615 146182 153913 147875 2-hydroxy-4-carboxypyrimidine 1344872 1161865 1017431 1148385 914982 962100 1699803 1458969 1149117 992645 863315 720501 2086401 1404951 907239 880245 1032061 656092 1815935 1555820 1141309 959052 934263 586919 1821153 1619126 441770 1172790 365272 1007052 1854445 1625406 449648 1242538 335223 1289194 2239382 1750300 458960 485497 378529 508687 1005694 1966130 1531917 1042608 310008 365566 1036796 356067 910006 319152 870281 270784 1108833 395129 621945 48018 50178 53958 52182 51607 47111 1301252 1234495 1244561 1205485 1244648 1167581 Benz[a]anthracene 3651170 2836743 3785151 3427617 2160966 3848232 2899039 2573425 3350145 3482159 3950329 4164649 3084596 3098978 4009922 4001373 3384761 4296694 2830428 2584128 2428136 3556301 3762181 4540666 3288281 2991530 2911113 2629668 3284845 3368490 2933916 1590217 2594219 2758696 3253339 2661443 2958102 2936707 3334504 3013572 3678201 3934456 3189655 3181514 2704776 1775637 3018552 3103007 3084209 2939440 4066432 3635925 3876135 3529915 3342071 3430925 3611562 0 33288 48008 51150 58181 57260 3709274 3263474 2756670 2995902 3487844 1443785 Swainsonine 180707 182571 178325 184198 171712 151652 245953 245541 190115 159926 178411 175377 234737 210120 194033 180676 152742 169979 241178 222306 209178 207627 203284 171560 220762 201949 147981 217786 155345 200864 234533 261283 150238 177182 144739 200835 243638 253233 177452 165455 166690 186057 186895 204563 177413 172243 129804 122845 216889 131614 242634 166042 168160 139371 194849 169038 171888 41910 50222 48160 49964 52518 47281 184650 192570 216180 213950 151839 195541 FA(16:1) 591636 194305 473199 410201 323577 567009 588520 324799 334253 290246 244482 441495 599363 488775 112528 225714 207792 1234143 533745 682510 902141 318770 150915 794671 1556399 731249 1475289 1257142 1775676 1244308 11200000 2327306 5391609 2577569 4884103 7800311 10000000 6947033 10500000 3494356 2968040 2812290 756040 399984 368407 470582 239670 279648 176445 304287 280900 204873 171927 267207 252072 255826 1017432 52398 59337 55398 48110 51681 40756 2497124 2571154 2466081 2603173 2316121 2486348 3-Methyl-2-oxobutanoic acid 17600000 16900000 19100000 18600000 16900000 16500000 16600000 17700000 18500000 18300000 16900000 18300000 16100000 16600000 18400000 18500000 16700000 19300000 15900000 15600000 18000000 17600000 17600000 18000000 17600000 17600000 15500000 16600000 15100000 15000000 16700000 16600000 15900000 16400000 13900000 16000000 15200000 17200000 15600000 16400000 15200000 16500000 18000000 19100000 17100000 18700000 18500000 17500000 17500000 16200000 17600000 17000000 16200000 16000000 16300000 16300000 17800000 31436 44801 42605 46962 53634 48501 16800000 16200000 17000000 16900000 15700000 18100000 3-Ethylmalate 34400000 37100000 36300000 35200000 37400000 38800000 35800000 35700000 34300000 37700000 37500000 38600000 35000000 35800000 36400000 36600000 38400000 39100000 35200000 33000000 34100000 37100000 36400000 38100000 33200000 36500000 36300000 32900000 36300000 33400000 33700000 34200000 33100000 30500000 29500000 34500000 31200000 33200000 33500000 31200000 32600000 34900000 35200000 38100000 35400000 35200000 39200000 36100000 36100000 36100000 39700000 36700000 36500000 37900000 36400000 37200000 36700000 41321 49193 44144 46382 46823 47976 48200000 42300000 43500000 40600000 41000000 40300000 PG(36:2) 82107 72736 49653 70656 74346 63363 74621 96646 74480 67521 65671 70273 113472 144354 65631 63155 60517 67304 190531 275033 93395 79527 84490 69596 152076 147560 118863 124877 218471 194161 390116 491360 325726 383269 946280 869239 585968 614849 477596 510585 1322549 1067329 59621 59041 52956 62001 66197 70816 64965 61878 65007 70246 63371 61346 68607 58841 75424 39261 44090 45257 43644 44365 49991 242379 257034 279658 246177 255449 259965 FA methyl(12:0) dodecanoic acid 389688 369582 499470 431657 427583 465082 429187 413341 463534 313547 334290 451945 362470 507073 254528 316237 343009 483819 377711 407873 379315 305876 336913 479234 320197 446450 380645 414437 412057 374132 494634 375124 422455 401329 420206 361224 357265 255404 379734 379997 266216 200105 707178 316204 241365 211387 213362 207005 235956 253219 311012 224230 205809 226025 202897 247476 243707 34518 34336 34012 40682 41323 34040 217610 244089 232759 250109 205712 248116 N-carbamoyl-L-glutamate 158993 143659 147873 144453 147340 125984 151457 151384 131759 153249 113292 147419 150731 193777 140109 118895 146479 122340 168891 140726 155652 141237 123489 138914 167066 157648 187333 155835 209220 157765 199980 174956 178854 169845 132231 154444 163867 145458 174155 172763 158148 179024 162903 153167 152978 138808 149323 145273 151544 167391 133310 148465 133483 137912 134462 118063 127261 38764 44409 44922 40659 52352 44352 137314 149191 166875 156272 152451 154141 2-Dehydro-3-deoxy-D-galactonate 1086062 1298095 1556626 1260946 1272864 1265490 1146612 1178412 1423573 1165841 1080148 1109818 1080868 1182711 1195120 1007661 1120688 1095830 1013979 1082446 1396146 1292526 1048937 1101670 1160197 1292895 1322668 1330139 1083219 1261684 1190669 1305847 1135314 1402907 1095816 1445817 1156807 1297111 1236787 1242619 1280230 1445551 1470167 1277532 1190129 1266386 1211615 1127078 1342378 1094228 1069596 1166472 1148840 1150351 1490736 1183800 1147344 33568 34036 38557 40025 39120 33451 1493256 1405522 1393725 1310642 1091368 1168727 D-Serine 1418670 1666548 1803621 1525701 1348039 1406797 1175670 1497061 1715154 1395649 1438475 1461696 1162888 1481897 1525833 1300421 1401543 1360703 1283917 1302688 1661601 1223628 1275439 1431547 1383780 1407561 1541016 1739448 1370249 1545172 1268190 1400964 1302637 1712009 1275791 2030088 1267697 1427922 1556220 1394655 1484323 1488992 1535930 1243548 1375131 1711566 1359152 1151781 1659326 1360950 1376923 1286917 1265733 1263326 1689170 1232561 1376605 25667 36843 37182 39662 43518 56452 1574127 1383453 1510476 1393236 1333256 1450498 Shikimate 451003 465580 568744 627355 658764 786032 161094 293314 458804 550659 472292 778044 139140 171628 473623 541562 633668 710420 280821 230760 268783 353774 522496 778804 522973 359907 361302 216474 355515 260816 784644 773193 241562 358940 398885 217131 822535 735605 499722 197095 371365 293266 591562 141304 275175 538570 1050423 1120482 570989 1037073 742050 1052832 650094 1069223 467632 1120110 839442 33215 35521 31728 38456 34102 33715 366859 364133 332637 382294 339109 343825 D-Galactose 3071276 3246733 3150274 2823035 2831151 3025202 2970733 3090369 2914122 2735982 2839020 2818668 3050938 3396756 3089073 2553566 2900955 2947501 3066661 2944299 2909994 2667908 2747327 2935339 3229813 3096860 3276140 3066661 2933821 2809353 3008455 3360116 3139444 3319394 2775490 2954147 3040302 3293126 3471134 3141968 3127318 2779783 3296283 3303186 3148712 2820169 3180854 3192328 3336585 3120342 2948338 3187843 2827557 3053366 3113759 3163571 2838036 31317 42728 35523 37602 33641 30346 3157780 3118495 3028515 3018012 2846624 2964781 PE(36:2) 60988 53941 0 0 0 0 59532 83668 0 0 0 0 180361 158761 0 64572 0 0 391181 407190 90132 91686 56374 0 192648 224723 149181 137157 205762 189711 630045 564154 400506 532516 678333 687378 807482 686797 475125 628063 880828 751566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29267 0 35960 37449 34485 33753 311031 330743 343885 376655 352613 356569 L-Rhamnono-1,4-lactone 1712577 1784403 1160395 1872719 1855714 1903689 1945511 2196547 1810995 1697414 1017198 1837842 1875358 1944418 2055470 1687652 1742628 1932341 2039358 1839044 1543316 1670738 1858969 1647625 1947152 2160879 2036165 1997446 2099186 2053515 1915738 1882742 2153823 1361279 2109537 2174012 1903376 1954054 2056849 2236704 1973460 2267568 1937745 1811983 1963703 1606428 1861615 1979148 1991434 1952991 1827864 1837479 1663426 1850148 1803026 1826723 1757356 30437 34132 40107 36583 35407 36196 2004714 1895439 1893095 1808997 1647297 2229746 Sulfoacetate 64301 60059 61982 59900 64601 63743 65987 53436 49015 61977 59187 48748 59520 62308 56141 37198 38962 50017 76185 60323 55988 45042 41940 35710 61661 60740 42505 34895 37304 58385 63041 68754 40765 64265 41255 62050 74806 24701 41690 39014 38230 30576 38559 69397 61518 50156 30734 36715 77685 39026 48534 42159 25334 60207 55299 49887 42037 42695 42361 46283 36375 37967 31116 721631 768611 652294 758569 671490 685696 FA oxo(18:0) 162720 173491 167231 202900 187053 199258 123975 197652 549600 618191 534251 734657 202437 166535 147061 141431 547574 824202 236166 171822 216950 158095 165872 635941 316783 190619 256980 373102 349594 179880 3592375 550964 521245 330455 526496 615482 3872507 2058583 806699 418872 449509 387689 365233 215952 153603 231107 140317 188839 166429 147672 252519 162744 185729 163848 165276 170271 167058 27305 37037 36450 36289 35511 45942 945179 805510 830709 815008 778322 962894 Phenylacetic acid 715445 0 235402 605306 250781 0 384409 696618 305612 673475 460342 768535 394200 286690 273219 288006 709125 295805 285404 562949 640856 357970 602434 560997 383907 353260 806940 556812 523501 722611 688903 379296 856070 1056594 735565 694130 540447 398278 559473 695264 585670 842986 562188 430531 503217 599848 512246 986266 796662 749476 1464310 1136091 595150 783269 644512 634818 664087 29086 33712 31617 36203 33448 32163 532407 703255 820548 352947 651676 811674 D-Glucose 14700000 20600000 23900000 19100000 16400000 16800000 13500000 16500000 22800000 15000000 16000000 17900000 13700000 15700000 22600000 15000000 15600000 17600000 14300000 15800000 22600000 15700000 15400000 17600000 13400000 16400000 18300000 20700000 17800000 20000000 13600000 15500000 16500000 20600000 16100000 21300000 13700000 15800000 17000000 17900000 18100000 19300000 18900000 13100000 16200000 22700000 17700000 16500000 21900000 18200000 16900000 17100000 14700000 17200000 23000000 17300000 17300000 36704 37287 36192 36139 36046 36826 17800000 16500000 17900000 16800000 17000000 17300000 2-Isopropylmaleate 0 0 109569 73870 67045 84365 0 63517 104894 85168 0 0 150043 93283 106196 0 0 0 150669 130289 240081 112780 56125 0 314622 286098 358527 174407 117818 69968 421837 516277 430906 319247 157983 105296 408897 253162 400113 226476 133766 132912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35514 29351 30535 35635 33388 37525 265220 181607 176594 133966 96451 79662 Glycerol 984023 883183 1208834 928178 830135 934523 853295 727314 1188891 1134814 1245628 1109017 988181 915852 803124 1077659 1152335 1326698 840243 747960 743572 915547 796267 1175093 1277017 1031546 864811 1441100 837355 983427 1097073 737494 940960 922838 802121 892538 783627 577051 552612 573905 539037 547936 1907488 911727 814750 886503 947146 980503 709130 1024920 697840 805714 545146 842101 840826 927579 1179094 77977 58727 43710 35378 28026 28594 620709 414383 377487 420460 385879 334126 (R)-3-Hydroxy-3-methyl-2-oxopentanoate 384617 328763 288729 291983 261463 290251 427561 382814 236178 246734 242632 239936 413516 389772 251404 187663 273094 230941 462429 394329 349745 255479 242291 180429 445996 395779 177705 245957 150227 311161 499995 393910 354182 315294 206560 356871 435997 385886 406827 175620 257090 237902 271435 421556 357355 294803 129698 142381 367849 121792 280518 138593 264795 125322 337494 128247 170457 31784 30665 32980 35124 35549 34555 319487 312469 283924 289412 301960 336560 Maleic acid 750369 1062872 1326744 1181948 899601 1110839 543259 868603 1350679 1221379 988712 1290500 447491 666391 1358756 900993 1036797 1455104 436771 568397 1116992 758608 946048 1276425 477119 638345 910585 975712 1015046 1181345 353881 578831 627238 927621 791334 1090378 327028 467490 693344 681060 972695 83700000 1025289 506815 745997 1636137 1067681 1149484 1446063 1081021 946377 973314 1018162 1141910 1305725 1023089 1174966 21044 28482 32520 34851 35319 28908 857205 912848 904185 864851 911660 985410 Succinate 5827298 5593732 17300000 16000000 16600000 16500000 9893373 11500000 34000000 29200000 31700000 33100000 18300000 19700000 13900000 10600000 10500000 9610358 32800000 28600000 37600000 23100000 7068174 7540392 55800000 53100000 75700000 64200000 20600000 15600000 98300000 96700000 96900000 92800000 40800000 47300000 102000000 102000000 98800000 101000000 50100000 51300000 11900000 15800000 13500000 12300000 6462754 6819073 12200000 6487661 11500000 6525049 9876386 6083974 13300000 6697411 8513139 0 30406 31292 34683 31812 35603 45700000 44300000 43600000 42500000 42000000 43400000 (S)-2-Acetolactate 2121341 2284791 1638514 1205819 1334988 1504337 2543187 2668124 1575134 1229702 1246578 945742 2260848 2263632 1691683 1076878 1290988 988760 2393040 2010246 1643433 1425137 1317150 936492 2747443 2176879 963950 1646105 750860 1381140 2822354 2369223 802214 1899780 803042 2203364 2561571 2603654 715425 1049728 798289 783108 1544420 2630059 2421660 1366983 421907 544506 1593627 551623 1219241 538771 1067461 518472 1796518 564318 806071 30818 30745 32151 31700 28720 29935 1928446 1625081 1744781 1776354 1665528 1813375 L-Erythrulose 2044167 2215275 2469019 2129324 2177962 2226452 2090073 2170869 2282923 1931971 1933217 2019491 2245149 2261829 2432706 1776758 1743883 2072523 2070576 1998212 2601387 1835643 1858963 2154252 2162283 2319676 2022490 2023207 2151744 2331907 1963325 2052553 1903815 2291904 1764586 2514652 2118042 2245568 1921421 2148455 2074763 2256147 2195408 2266306 1961902 2403628 2242748 2122982 2522258 2092001 1821247 1910749 1886958 1876253 2791471 2148551 2059483 22461 27791 33572 31010 34592 33786 2121370 2084877 2043678 2024458 2080059 2344675 2,5-Dioxopentanoate 275887 312724 363151 358147 331068 297902 243702 295926 326760 272733 309879 326658 268003 311176 386583 279181 404960 306900 195121 211326 277076 269076 296415 349774 188294 219947 167522 205135 215736 266855 124171 158385 185231 154974 194669 214339 133608 166048 123211 142313 170461 137470 312268 305197 263826 413204 277768 251750 392122 288877 250032 241967 294485 269062 312114 279019 294917 26766 31697 31848 30965 39666 34694 251815 259721 297087 216412 226662 279301 L-Rhamnose 1177047 1081357 1078708 993747 893447 964823 1147239 1176308 962448 850152 1007744 914347 705982 1147859 1156965 1093282 899796 944732 1087478 1225971 973221 836327 1027984 1003707 1296510 1157452 1209386 1034313 1177784 1302403 1436389 1118092 995178 979657 960725 1159445 1182541 1246358 1113528 1153654 1328460 1183402 1197537 915685 1113634 774539 1126286 1262000 1040009 1009322 851812 859132 894006 1089823 1009133 973774 940202 26905 28152 27118 30713 26867 25917 1083213 1089621 1121438 1272705 1083772 1145586 4-Oxoglutaramate 3290532 3528636 3703678 2958815 2887011 3216111 3324285 3305065 3668847 2753649 2748370 2895032 3561269 3425509 3794807 2461732 2753800 3131428 3369959 3053143 3598241 2766901 2724021 2860381 3450514 3617969 3169335 3552245 2857044 3624679 3505792 3287985 2838000 3559670 2783565 3878960 3496245 3523936 3282435 3082994 2946601 3580509 3489185 3555953 3189799 3661343 2879313 2823316 3595770 2901409 2867448 2850320 2805645 2615618 3427346 3179368 3092826 29593 28356 25240 30497 29189 29604 3096884 3389276 3295812 3013244 3250090 3549008 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 57900000 59100000 48500000 50500000 45800000 43900000 65400000 65800000 44900000 42600000 41400000 44000000 66000000 64600000 45000000 41600000 44200000 41300000 75800000 54900000 46900000 40600000 42400000 44200000 72600000 63800000 41900000 46300000 39200000 43000000 79500000 69000000 38000000 43700000 34000000 52600000 70900000 60700000 41400000 39200000 40700000 43600000 52000000 76700000 64300000 44200000 35500000 40300000 49900000 42400000 41800000 39300000 40100000 34700000 51400000 41000000 35300000 28093 30666 36962 30181 29399 30847 53700000 55500000 53300000 49800000 52800000 52000000 6-Acetamido-2-oxohexanoate 1291707 2486247 1062997 1315580 958913 1498386 890174 1957300 2076004 2157547 1197992 1119401 2446367 1683346 1953046 1360003 939383 1261574 1909262 1486019 792996 1160107 978782 1031683 1208986 1702182 668486 1550087 1149364 1059290 959105 2060534 821801 1387898 827636 1154533 901943 1708995 696456 1038748 880634 1161685 2559377 2884141 2304107 1806660 2184833 2039053 1591319 1443761 1835290 999944 1016428 998195 1569194 1470179 1479323 22860 25205 38620 29975 35306 38159 2935581 2273829 1580206 1265199 1191275 1316841 2-Oxoglutaramate_1 13700000 13800000 15400000 14700000 15200000 12600000 15000000 14800000 14900000 16100000 13900000 13700000 15200000 14300000 13800000 13500000 14200000 14900000 14500000 12400000 14800000 14400000 14400000 13600000 12800000 12500000 12000000 12200000 12800000 14200000 10400000 10200000 10200000 10600000 11800000 13500000 9966335 10400000 10200000 10400000 11600000 13500000 13300000 13700000 14400000 15200000 12900000 12300000 13600000 13300000 15600000 13500000 16300000 13800000 13700000 12300000 14000000 28157 30380 32983 29873 28465 27137 13800000 12200000 12500000 12800000 12500000 14300000 2-Oxoglutaramate 1211127 1019286 1168870 1175972 1074983 1262961 1192697 1206323 1209119 1112945 1109861 1147941 1258912 1244381 1231247 1468965 906902 1281377 1416177 1147298 1299621 1285563 1214979 1256261 1458571 1350864 1095763 1241185 1029159 1160656 1656683 1374856 1443554 1316785 1041535 1241758 1808999 1527720 1417435 1190446 1305931 1089770 1135859 1393219 1304852 1249671 956694 1006040 1177019 1104412 1418195 955462 1112453 934734 1093515 1022312 1109797 27506 27818 30228 29873 28816 28032 1250060 1280416 1474101 1322329 1230586 1269738 beta-Alanopine 1515323 1328724 1398176 1019132 981780 1682464 1142384 1593431 1588157 1865646 1254410 1428472 2138251 1333802 1963748 1981883 1129926 1617870 1351665 960625 1995407 1820719 1533587 1227762 1251298 1688151 1644500 1869031 1655958 1484187 1229463 1113722 1479607 1939092 1311759 1571901 1446312 1657032 1837501 1603964 1624740 1494377 1715440 1215113 1432862 1940485 1580388 2310943 1429534 1562210 1727559 919934 1453281 1387258 1162197 931487 1556899 23070 24125 23740 29855 24554 24864 1328695 1714702 1463240 1353900 778611 1277911 2(alpha-D-Mannosyl)-D-glycerate 253105 227790 229634 296752 230961 204992 270658 270667 204242 187564 170630 230784 305736 272143 205101 200380 245892 217495 327907 291396 200926 216234 228222 182551 303229 323157 219603 206645 175106 240101 310269 307585 221987 230277 232222 238116 344305 317032 167216 207757 214357 177718 254085 357055 341314 195720 169593 287934 215593 177003 182715 198673 250453 139107 252705 185861 162383 24112 28522 33573 29690 28860 28464 254275 226435 216658 236480 203425 217384 D-Erythrose 3869049 3835029 4062743 3681909 3691010 3538075 3778689 4013534 3923404 3698776 4020149 3483942 3966059 3861875 3616155 3354244 3608473 3399277 3861351 3680730 3830408 3451632 3514618 3428943 3713194 3837402 2898891 3348731 3062555 3764485 3862989 3968566 2939621 3291683 2580368 3979751 3802620 3933038 3029968 3362499 3072642 3160744 4006875 4100902 3805729 3700458 2944980 2939617 3528167 3167507 3282783 3344878 3529941 2971784 3881008 3256059 3433429 22123 25406 29844 28944 31299 32960 3718826 3457158 3463488 3432027 3473611 3912806 4-Hydroxybutanoic acid 444589 659658 231023 255793 274830 237543 1904405 1899231 138028 174709 170932 156517 2241962 2116934 573078 148231 126834 151423 2019914 1939870 1746896 1566212 440118 236672 2223580 2014714 1758841 1494965 2327707 2438337 1804682 1924145 1666659 1567809 2366148 2887635 2066021 1822994 1888709 1616519 2247226 2607658 164500 159814 119803 154616 155606 148664 125381 158047 278995 136119 132971 174942 141546 130386 123010 38571 29946 25052 28058 27204 24750 1268991 1443160 1248560 1261672 1401310 1332375 Quinate 211440 263274 270829 211181 212625 244994 243505 255175 239343 184592 187517 229009 230670 229340 231196 203658 203254 189011 271046 324157 167393 252193 177803 193888 262500 260213 278945 366717 201687 223284 301241 247695 210844 240705 218514 266045 322624 252401 191070 269609 207534 220528 236081 195851 259146 252841 150612 191043 217717 192888 165045 231434 210317 157552 184166 213801 189124 23752 24821 23526 28038 28462 26167 268337 272306 213550 247646 298834 190293 2-Hydroxy-3-oxoadipate 221253 176217 213202 319286 249468 301964 204118 195691 242540 237149 247196 318364 164344 210256 184651 259040 345954 347112 143497 147459 189931 264620 319496 348481 190015 162044 543287 199277 560697 246627 171388 191222 654616 240217 533657 183838 155733 202006 605795 505522 514723 491948 245304 144347 134983 190351 524071 556188 223617 475497 284964 544318 275708 551514 232502 472210 410840 24863 24610 26909 28029 22571 27049 297522 367994 259824 250607 219701 274115 D-Erythrulose 432978 450767 355205 414003 382520 379594 413911 430532 430795 375941 376732 282181 420546 410145 338152 398605 343244 239859 476076 340576 234672 398390 368359 470521 512227 325080 380760 447158 385845 345656 449571 477725 442206 431146 467891 409092 440899 557561 454238 475916 427374 486237 482829 416905 420638 468775 412431 484281 390571 401761 504562 401848 344603 368372 378574 455420 391514 16849 24860 26900 27175 26122 29297 456474 373778 538166 405317 444868 404697 D-Ribose 6907356 7068041 7931490 7542978 7006296 6968847 6597220 7294771 7914618 6495701 6688229 6685738 6543372 7890050 7430229 6769878 6634490 6518810 6816973 7408522 8664143 7093119 6975278 6822191 6856452 7659287 8193386 7952707 7510328 8568680 6525441 8118780 8071937 8465672 7592070 9301570 6515180 7819689 8140933 8385340 7931299 7268951 7677873 6038163 6618240 7498210 6752332 6842791 7544594 6865450 6397606 6955552 7030291 6690161 7728525 7430337 6908819 22800 27991 26941 26503 29438 27995 7604859 7199388 6938084 7219743 6864926 7174059 Succinate semialdehyde 142228 0 150901 245340 226272 440229 96983 107718 185085 337379 450246 760383 92388 101869 154256 301747 340431 1049997 0 65429 129376 176276 226909 796894 0 130944 588594 137149 507045 123887 87681 99781 687054 171655 691381 119691 117948 101568 577325 827812 802852 761984 143326 0 136231 154402 984869 955518 106042 1076082 359020 1249777 307443 1407383 129351 1639459 984649 0 25962 27301 26153 28790 35865 303946 222011 206925 234082 300152 257626 3-Deoxy-D-manno-octulosonate 193433 214266 440134 387110 382389 367791 426243 579224 586038 533188 595139 566154 886470 665701 392933 204376 197015 203582 1359218 1329474 1589420 1588777 245910 173030 2468267 2225482 2407902 2306922 1103887 823257 5546070 3419443 3290162 2921132 2296955 2897543 3678800 3453475 3238641 3149407 2427086 2580746 190765 209999 181816 202969 126944 152344 173755 131518 132931 127943 154479 135783 181436 130957 120483 27745 23763 26538 24806 25814 28781 1636325 1585507 1653631 1473819 1421219 1441857 (S)-Lactate 808435 892521 860196 598361 630620 723672 807263 544026 916320 926396 673630 706454 761589 859975 554876 953103 1375321 1333043 671823 866493 1005434 795919 422328 1046879 571849 728753 1020214 1003071 535902 708674 781248 470582 938661 738760 619920 746265 521487 496598 547402 794718 387151 520130 2027290 1584948 1617393 1503367 1280648 1187798 1247997 1238885 1364556 1288851 1313650 1314023 1406262 1356933 1321021 32089 28129 25934 24626 23524 28087 522487 484810 442057 573722 426403 453151 Isovalerylalanine 381076 357308 262225 493014 406750 312112 883198 656294 296431 222499 312336 391529 242954 939945 365789 236647 396879 460511 1876580 861557 846020 1188458 392398 448666 2050028 1595685 964910 1070738 1424866 1194110 2667809 2353381 1314666 1306065 1689786 2068403 1858795 1710997 1371805 2020209 1984229 2054125 309223 321887 281324 237461 320419 215859 247028 224325 315460 400769 392814 265941 393460 283302 347346 0 19479 22156 24357 24399 27359 1105706 868847 993277 1220188 1263356 1310615 L-xylo-Hexulonolactone 149394 198976 189453 161905 174492 146238 147880 183829 161437 134047 183311 122673 217048 180397 157182 118025 146283 133707 174889 152626 182241 133136 163610 140673 206115 239795 157003 157415 167903 139922 184632 184841 161398 169046 154672 167026 160855 222220 172682 177020 140480 165623 219449 180266 183775 218553 172615 155737 198298 192184 129036 197729 125925 148216 173712 168535 148349 24910 25140 26751 24046 23238 25450 162995 167068 196192 194216 170888 169121 2-Oxoglutarate 1372520 1644405 36900000 34100000 34300000 35100000 2818006 3187035 88000000 78200000 90200000 92100000 9757024 9155566 9263879 10600000 10700000 13800000 18900000 15300000 19600000 13800000 7840709 8219982 31300000 24400000 27900000 26400000 38000000 26100000 32100000 30900000 21300000 22800000 22100000 26400000 29600000 27400000 19900000 20400000 27300000 32200000 2782897 1061288 1115274 3424402 15500000 15100000 1642336 13600000 4564082 13200000 4214933 12800000 1319266 13100000 8508272 14266 0 15081 24012 24513 32887 27200000 27000000 27400000 26600000 27100000 26800000 FA (8:1) 357341 312758 366749 579354 325617 346578 253023 287216 314740 412659 447670 391061 400547 337739 354376 318445 324088 327647 332075 314545 293725 269069 350223 368892 314175 359888 337672 355109 381573 341205 897416 134788 409434 353749 177588 362737 512958 309426 193798 184389 217996 193436 525970 265897 183805 156008 255846 164674 0 0 0 182310 0 0 154564 0 0 19525 18577 18017 23768 19592 16717 222086 206430 222183 211188 278568 279044 alpha-Irone 641801 694944 700887 762159 749062 803036 902934 1081507 1007740 1025915 1054606 978251 1292081 1063747 1074064 1087319 1100717 1288845 1202561 1203598 1136585 1092626 1267883 1418786 1282800 1328424 1177804 1247151 1351417 1285004 1545256 1461241 1665793 1583550 1522624 1801342 1579729 1494287 1433547 1448870 1566384 1658031 1047685 1429475 1530474 1109698 1368800 1529197 1348318 1506913 1114986 1581253 1130758 1319912 1496348 1567075 1314870 26480 22957 26875 23740 23631 22750 1090217 1140794 1137817 1203600 1167770 1336712 [FA (11:0)] undecanoic acid 516274 696537 590881 631801 582815 514047 445370 547823 657488 555329 545350 589385 487273 566852 439214 562045 457622 521168 489207 627633 588678 454571 479725 692386 392423 595050 458987 607268 581447 520682 768427 566204 602589 731243 540518 603993 440682 305620 318943 394552 329323 380468 816755 344551 318100 223090 383828 262261 353880 279475 471717 319566 372552 321230 326432 303610 314464 28496 26265 28505 23429 27711 29415 284226 357455 346511 295938 318138 266066 cis-Acetylacrylate 483266 523467 594028 404489 464726 618297 537526 480890 477153 371929 432298 519359 574439 478372 478177 429197 459665 477265 559061 547287 552980 481036 458290 480470 663326 598432 528678 440885 615411 544440 608980 624409 533031 600323 550521 637276 565674 748734 731008 654105 565575 628564 539757 508207 509784 580184 477367 449272 471393 511204 401759 473239 445545 466610 524260 524306 519774 11497 18006 20851 22880 24714 26045 554430 477925 497310 514767 362859 378591 Pyruvate 270925 290386 2659674 3052493 2735316 3430535 269569 255042 8383920 8414114 9690814 10000000 447236 382848 4801800 3470685 2131473 3816247 733624 662643 6951848 3834620 985614 3145646 1417636 1329259 25300000 18000000 6321568 2603700 2758659 2550647 36900000 33800000 13700000 9764568 2872231 2639216 38500000 39700000 17600000 16000000 351158 289855 330072 348883 4348369 3934411 281795 3823905 455307 3473721 410836 4202710 218498 3672430 1588748 12864 12764 16471 22671 17729 17960 5915160 6369858 6350702 6107156 6320319 6627238 L-cysteine sulfinate 542870 610842 340618 278953 402470 325431 563232 765150 290584 323934 231825 248495 785635 598938 490490 0 157433 0 600921 529295 550538 451397 530397 226400 708137 598613 398481 436947 534951 532227 531643 613916 418077 325593 373865 527798 408435 525457 442700 500145 443660 404434 196194 420188 269864 248158 388757 286916 267873 355746 191832 228908 221373 314751 385002 201188 172836 22467 21239 28602 22537 23012 26637 509742 434043 393934 565362 470766 490471 D-Glucono-1,5-lactone 677297 808835 642728 549286 506734 509423 1252098 1440346 484434 421151 466182 390547 1286797 1415883 727039 367090 381076 321598 1306785 1238031 1464492 1266091 597177 419716 1519319 1675343 1491637 1747774 1799920 1607791 1969592 2018319 1829454 2012910 1430691 1781634 2092263 2433825 2002802 2069339 1743748 1817574 398244 332096 373408 371161 322507 326475 421758 313384 321998 285384 320825 322715 424970 308646 293318 20524 21891 26713 22037 22098 20214 1227145 1213108 1196745 1175002 1066515 1154099 FA hydroxy(18:0) 78963 92046 86554 94403 87523 123639 114362 141485 103502 292050 84153 761897 98507 103559 85094 101720 111916 163531 166484 102375 108143 71958 98155 109170 93246 125666 119145 83246 104095 106670 118272 122919 84166 111998 138605 184300 120526 99508 151114 121709 119929 143192 211518 89854 106692 132317 103855 105418 119013 83093 109853 96057 106519 104642 83895 98788 91250 13453 14701 15622 21973 15407 17606 155837 141640 149221 133310 165554 138502 Ascorbate 422778 329583 577226 449454 575639 648977 221964 266263 609367 657745 691905 1042207 183903 262363 637707 525274 591181 1077842 166235 199513 632098 564816 579491 883515 203898 232378 1424356 771734 935140 394269 161507 186644 1535432 1055528 980474 474167 158589 209351 1481436 1664055 1132310 958162 460932 239602 214845 571031 1047928 1063225 524267 974394 625397 834038 524791 1006286 414291 850485 961550 19300 18928 21280 21548 22723 21926 696707 599191 538241 553265 524473 614595 4-Coumarate 0 170267 269431 351691 380457 206046 285264 261573 1612097 1720567 2518809 1850336 1131445 1148906 1145660 982420 297383 338317 1888757 1151803 1269627 1244279 882748 967756 955901 586760 731569 669689 1365869 1054556 870700 798721 615665 516683 972278 969029 1029986 1113470 886013 899344 1481832 1739853 0 0 0 0 349882 223219 0 253962 0 220513 0 551327 0 322917 0 16655 15268 22824 21449 21384 21356 1023858 945879 637177 790666 723697 888337 Tetracosanoic acid 33107 118759 50980 40536 46988 41083 33747 39620 31078 100843 31109 29737 32321 42972 29876 33126 28797 145174 48111 42097 31370 24568 29673 131233 32001 64235 0 36665 34812 31050 0 53011 34729 56239 78103 57715 58688 40556 45963 48920 41438 55982 100138 36168 47484 65255 32373 41318 37961 44558 132498 34083 65089 43031 39788 53802 30960 14696 20596 22585 20445 19244 18966 80837 86516 105058 84535 77308 77245 N-Acetyl-beta-alanine 2570319 3625750 3039469 2812926 2942263 2306805 2979686 2368597 2821726 2782947 2402733 2705445 2398784 2309445 2521014 3047548 2282159 2851279 2355891 2556141 2606082 3042929 2863730 2793095 2559638 2048634 2117592 2287408 2725928 2273700 1770000 1880078 1977522 1804878 2657487 1859141 1269953 1426087 1495319 1662863 1619780 2029840 2534652 2507936 2118812 2672370 2455826 2704322 2787163 2176582 2504201 2490268 2539462 3209133 2911404 2815556 2786795 13444 18171 15673 20195 19361 16627 2415562 2525850 2773891 2650343 2255722 2488030 3-Dehydroquinate 115602 132966 114802 118581 136224 120244 143511 129457 123235 119117 121701 117056 136952 150698 103250 110208 130364 115811 139672 148712 131073 120410 153433 110974 133467 138419 122214 128014 124747 128983 137924 166168 129488 121930 104757 120973 145395 125156 174850 131157 128652 99331 148709 161096 124917 104619 121332 128076 116844 135583 110309 110207 108392 130161 125314 147677 115223 17871 20448 21283 20146 22953 22849 126110 147483 142340 120800 121690 124039 D-Gluconic acid 7878558 7961026 8713756 7911121 8074299 7675152 5565582 5657532 8217274 7568641 7497561 8349336 5993457 5756307 7708435 7633299 7645229 8172044 5056341 5512243 5058469 4528411 6680405 8119185 4981988 5273481 5298448 4724936 5871111 4910312 4260822 4308580 4081265 4187054 4438386 4505871 3369963 3400660 3458513 4057196 4197254 3689991 10000000 10500000 9232664 8423103 8659536 8458099 8761739 8332818 7953855 8489584 7204648 7859364 9079972 8839280 6877241 23400 19536 19146 19929 18609 17906 6539066 5992342 5997202 6005794 6083246 5838781 [FA amino,oxo(6:0/2:0)] 2-amino-3-oxo-hexanedioic acid 1844339 1809734 1860394 1738009 1726395 2002126 2087518 2151273 2080024 1686313 1585483 1732232 2487452 2011863 2058177 1818030 1700738 1881920 2070746 1924117 2552830 2490195 1820371 1701729 2427522 2166355 2193358 2784056 2186106 2093510 3088069 2707171 2431351 2628856 2161696 2696862 3301379 3086266 3022283 2647963 2387729 2551922 1635758 1984084 1832134 1822171 1220145 1287873 1601469 1501307 1738716 1598455 1568214 1643261 1501392 1552074 1674215 17065 18923 22652 19756 21594 20998 2493887 2197246 2319431 2383550 2071905 2201820 trans-Aconitate 259163 289205 237636 234201 245430 222115 265760 270943 223728 221688 240323 223100 278242 262500 230436 227345 221275 206672 286827 242549 230309 242375 229139 199054 287787 278721 287982 252053 232504 204928 277123 308922 253444 245275 196706 227980 259950 275298 263215 265619 225280 253907 259526 327662 250457 204048 256200 247845 230923 247366 217436 231289 206696 216441 229478 215446 197265 19313 16801 19966 19650 18035 17513 520942 547654 551981 565837 570027 547510 Zearalenone 68970 42666 78718 81270 65797 51048 43547 66775 57282 71453 33899 42407 64468 36071 19772 39501 40871 39846 34744 44085 49374 59686 26904 32464 62270 47677 54978 41965 119727 31951 80363 82499 49928 53639 74712 76303 59614 68248 84808 47861 132721 0 23416 31759 24277 24955 48879 22484 33435 21339 30204 33757 18531 25272 35174 28358 20960 17747 19342 19585 19079 18236 16165 80019 58504 55815 66024 66347 52313 chelidamate 124215 127411 103814 100824 89135 123017 130104 96243 132641 93898 102413 102969 123685 121593 116362 109041 106503 99572 125956 101000 115682 91539 92563 89927 161864 107062 75684 90492 90333 95618 137661 101898 120494 89284 81534 95337 153180 147996 97394 88179 87787 69848 103522 139351 97015 107448 81282 76071 116248 76828 105730 83002 99945 82477 102687 97862 121255 20039 15763 17021 19013 17232 17713 107026 115556 125528 129690 107451 107973 2-Oxoadipate 2198953 1828553 2590036 2938045 3258179 3423808 472683 851322 1710674 2423174 2386642 3179216 377404 628415 1732812 2350779 2852752 3256456 351190 402542 885326 1436828 2647711 3405147 268419 309841 1539313 648931 1813587 570655 280616 341746 933896 510056 1923158 745360 307274 317214 595090 839446 1725025 1564226 4081730 358311 1079094 2949979 6794846 6817670 3114739 7411728 3989806 5942277 3528222 6622092 2760327 6846274 5120059 18621 19237 23897 18920 18408 21483 1492501 1437493 1341335 1597404 1557718 1591718 Deoxyribose 1504341 1656813 1581312 1406341 1771319 1617545 1762821 1797659 1365323 1432586 1286804 1416691 1704820 2016824 1574838 1223255 1384478 1288253 1817121 1653468 1429771 1442469 1354961 1274700 1785414 1777990 1797756 1647911 1892156 1617078 1773815 1849121 1749207 1689781 1505074 1692022 1685838 1704345 1788650 1694049 1661260 1624606 1663949 1985352 1696589 1391651 1597572 1602937 1596914 1609467 1439416 1716581 1320166 1496183 1584847 1642062 1364256 18426 16550 16613 18857 17818 15676 1752500 1785764 1569474 1522274 1519506 1558749 Ile-His 4753907 4673705 4385353 4484074 4808306 4529985 5065268 4797430 4376028 4511157 4631308 4562299 4713686 4771387 4319384 4273079 4504770 4608809 4725961 4544840 4349068 4813635 4219044 4348579 4874425 4881502 4815595 4652575 5035927 4787442 4914907 5221970 5267614 5169236 4972296 5115472 5109716 5312467 5611716 5580956 5251429 5214789 4669786 4898103 5156411 4182438 4701787 4760346 4718943 5054513 4366432 4811053 4555927 4821495 4948695 5038796 4749123 17237 22400 19499 18560 20176 14406 5121304 4826818 4640953 4595505 4614551 4984015 3-Dehydro-L-gulonate 312385 355761 345408 335172 369622 352566 261552 281155 356004 316710 283608 348772 273049 288640 329138 290897 301233 319092 230437 236937 936848 451967 347665 336157 238905 300341 883728 606120 824796 720643 257430 304769 868957 531713 590117 590096 251280 292592 1190051 511542 624172 559286 325485 279647 266256 291184 351601 387760 319366 315512 321857 322550 261464 326617 338727 330770 334357 14627 17786 17621 18299 19681 17090 345506 372052 363251 371576 381003 366412 D-Galacturonate 657712 514427 416188 417525 447162 404104 863159 886295 376407 470558 384325 393373 928431 795461 655906 291456 277251 323691 1074892 1050976 1070916 987143 520855 349371 1213292 1144145 943092 1152321 838940 811000 1730162 1463262 1393184 1262180 1036556 1145764 1985167 1735070 1641941 1435749 1147344 1031753 325485 279647 266256 291184 351601 387760 308492 436526 310604 356245 409811 353619 338727 330770 334357 16113 17786 18458 18299 19681 17090 909100 954960 773893 810668 883073 838654 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 166058 202666 155849 167202 132969 113444 174919 167120 157335 153849 136158 160096 215565 174933 177864 163023 185493 168593 198347 139122 158448 163391 144726 153434 156014 192937 112542 121920 137896 151568 223484 237941 95374 158188 106108 169864 170563 177057 115078 104495 104197 121180 145232 221726 189350 174101 126723 174511 176333 116394 174627 139698 185094 90922 147818 166488 130251 14502 15239 18482 18106 17693 18465 150191 149683 137163 160632 178919 157425 Furfural diethyl acetal 1026058 1065714 1211676 1202006 1163077 1216049 681511 647960 1299872 1381946 1297733 1422293 373733 489306 1496632 1288250 1366589 1554146 326150 276084 896391 1000779 1300520 1473044 282194 344706 616351 727746 670872 770374 270081 254468 482799 565737 529767 679535 246838 275478 451288 600539 623201 495222 1039412 1026477 915328 1318063 1092242 1061265 1255290 1042197 1313654 954086 1282749 1085527 1077889 1260784 1334347 16266 16210 19933 18067 18915 15526 775835 790261 874424 841250 849955 798935 Hydroxypyruvate 628250 601671 424682 385136 418926 376452 1318108 1215564 351988 272511 285113 349761 1358305 1218947 522075 314037 336820 342886 1371079 959905 977331 916122 554206 402316 1277736 1112154 851631 859652 975210 1183269 1252619 1182879 791212 932117 1261751 1416433 1352894 1194342 722668 768332 1088180 1069145 355702 593216 503758 351030 316343 248922 384303 228825 334700 246276 305508 260824 428422 305932 289610 23579 16371 16557 17943 20594 22040 830567 827571 871807 815350 1004952 982788 D-Mannonate 4204033 4770715 4953962 4281211 4608193 4220072 4610542 4957199 4830848 3999449 4205541 3956598 4896164 5050582 4229739 3504532 4214189 4149008 4640727 4594774 4943040 3732552 3920045 3892673 4699108 5273481 5301492 4719753 4667278 4543807 5045354 5027074 5039734 5467260 4468243 5138347 4762268 5000348 5493376 5069276 4908857 5081858 5158252 4945211 4636144 4512758 4689663 4683194 4485872 5025650 4172363 4864215 4381009 4351977 4762939 4662334 3929900 19472 15579 19146 17702 18341 16318 5012147 4397531 4788510 5056879 4369975 4331447 FA hydroxy(16:0)] hexadecanoic acid 78595 119831 95895 74244 91223 81616 107582 84410 112411 122023 105754 131545 77529 128329 93689 96373 122535 187913 142420 91813 114926 99206 80146 141875 104198 147776 113879 128245 205985 147335 218311 116161 224068 165003 382981 433747 214522 228105 300646 176277 470957 383427 161299 132625 123841 126558 131441 139039 140310 117455 130809 128807 118903 109472 107533 137796 108454 15853 14975 19378 17591 19502 17316 180918 158626 156287 149528 166740 172873 gamma-Amino-gamma-cyanobutanoate 230461 180373 201321 182524 208473 216572 213493 273913 195121 202515 205966 219608 252933 234334 219550 197583 258989 251459 186871 200553 236448 237815 198035 289958 267432 191421 179988 221844 164666 181096 227595 185808 171559 218985 188835 199610 214278 209310 195441 184302 243317 222952 242230 257852 213068 225074 216426 262300 212521 228545 210423 207974 192032 269400 216614 208258 257118 11521 14742 15109 17128 18042 18376 247449 178575 224823 180359 216154 208037 2,3,4,5-Tetrahydrodipicolinate 311676 283384 370126 295661 258158 320912 321664 385723 309702 288808 316216 288185 367444 370729 330219 260905 213966 241820 353639 317695 381030 297907 294007 206881 372131 337722 427753 443207 425731 342906 423238 384735 400192 542528 333638 397679 399333 492194 452339 491915 413668 418401 261449 270999 307192 301217 275500 255227 309661 270162 240956 276823 269930 198844 286124 244796 234043 12903 18232 14220 17009 17884 18140 418067 326396 320132 374350 314597 376269 Ile-His-Lys 411748 477767 492316 382990 408672 358638 460580 464763 418987 419315 411805 357573 433913 380172 466952 340061 468003 296506 510848 374940 443172 379612 367858 356660 481361 444942 346969 426129 222534 406880 612370 500595 294506 430976 216217 482776 501924 499648 279696 296118 308702 259045 409575 591569 461461 429116 248538 246636 438932 242469 431175 232375 371558 201737 373814 283472 329886 17448 22227 22155 16965 17934 20586 444009 414678 393090 433148 437857 402508 FA methyl(16:1) 84821 38176 43691 61176 47643 61565 65989 55222 62122 97067 35784 54479 150294 114494 0 35531 39836 329117 204155 235905 295101 81761 0 147969 640313 303465 857425 905371 690667 412067 12700000 2772808 5517948 3134659 2253437 2760856 11700000 8377787 7813305 4263924 1822894 1539984 54537 49061 34892 44117 0 0 0 43059 46878 0 0 34144 0 40429 133861 12620 11086 18247 16826 11954 13987 2266209 2218134 2376885 2266123 2342583 2359170 gamma-Undecalactone 109235 105584 112170 102589 118263 126610 434869 515171 164452 157069 120874 134440 1035052 1068878 145397 122733 93573 165840 1735377 1699603 1211352 962241 91009 127303 3105299 2833609 2446954 2378585 733401 565361 6708589 6617582 5510030 4652558 1956689 2002042 7843446 8833681 7851904 6509574 2498466 1843535 204076 67869 67186 0 84736 65945 0 54371 0 51554 0 55487 74606 73890 0 14167 13694 14766 16608 13589 11396 2026451 2237883 2379385 2177833 2143730 2570593 Homoisocitrate 217014 206538 173212 197079 201487 183216 199411 222294 202323 180488 193666 196260 220992 193431 184169 205779 218962 207193 201365 161300 188099 212908 167364 184577 216643 240839 125241 197595 149793 156449 199037 219950 125651 188673 110502 192365 169860 190591 135741 170758 115894 158468 202239 235390 206914 171665 148391 122477 191270 155966 187924 155976 198447 147002 211159 160699 186211 13587 13327 15032 16450 17420 17634 216927 204860 190063 196367 174967 175985 FA (19:1) 20839 28798 0 0 0 0 0 0 39096 0 18362 40392 125250 130888 0 0 72782 100035 399952 383676 407145 193061 21836 58876 1448990 823789 1289719 1848957 896005 439498 24100000 7307414 10600000 7656780 3224448 3575676 25100000 17300000 18400000 13500000 3733414 3258525 0 31381 0 0 0 22798 0 15475 32205 0 0 0 0 0 0 0 13637 16929 16391 16000 0 4357372 4500612 4354323 4346139 4369458 4589479 Dihydroxycoprostanoicacid 897899 777122 819229 819309 250939 755289 810878 936569 721039 626824 618765 677351 816549 941026 682792 601929 664650 677870 759852 724689 818654 725463 727217 688077 831100 848398 578873 761014 582559 749488 857720 815243 554543 788618 604410 924127 814745 814890 611047 632868 710790 730837 767245 917088 810245 727666 632498 656493 809642 545739 778002 667476 790999 620016 828967 651046 552715 12596 16184 15199 16385 14438 14209 974041 753553 746399 696236 739456 732105 Ipomoeamarone 122182 102629 85115 91599 101032 103044 118761 144432 112241 135084 126148 136343 103117 118513 132791 107905 134824 154033 113620 156796 121478 166460 132983 144573 141368 169096 123613 158090 157257 138017 144556 137748 160003 166125 136017 182096 172219 194800 157431 130233 123275 135241 145667 130488 139149 106965 151757 143549 113421 142108 112791 151372 155824 128634 128329 142189 123396 12995 15033 19463 16204 17973 16880 112533 142294 169601 161596 142201 128308 FA methyl (8:1) 273586 328710 321026 420262 336513 281480 198275 290945 280994 261082 357531 279297 246508 288730 227310 244404 218241 263803 245778 365127 248434 219392 239640 373643 187111 254896 216062 332850 312276 296681 385682 142878 249719 284756 209278 250554 165419 138616 132459 158403 127607 144885 532009 180763 151862 133952 173338 135992 124717 219838 77616 127140 69302 154534 158774 145848 107864 15830 15145 14321 16133 13226 13723 119103 113617 133175 126856 125798 119578 3,6-Dideoxy-L-galactose 246242 275455 303597 371214 320464 313093 292682 309817 324286 283970 300428 296090 265604 310599 303487 321398 318137 316648 235657 237895 340511 384513 349330 312984 291540 290761 358970 444448 319831 353568 287720 327184 320616 440138 435537 485092 297900 325467 290871 479056 411394 365961 317443 307016 247295 292772 258142 272975 318799 263940 331169 222069 264762 242276 302654 256214 295218 11990 17056 14485 16037 17849 14885 299212 291691 302267 371303 390226 336739 1,6-anhydro-N-acetylmuramate 1297567 1144753 1104180 1271387 1366731 1194691 1009523 1227887 1357243 1318647 1399966 1275738 1174871 1113175 1477103 1293481 1379904 1437414 1315592 1014248 1355829 1498665 1234676 1451886 1233650 1320115 1021352 1125649 912788 1128974 1327078 1225813 929142 1119185 832642 1167494 1202716 1153506 1022519 1011750 1128362 1038408 1196489 1239412 1160598 1311571 803413 812380 1142947 927805 1340233 968389 1506989 785693 1102261 933418 1261234 13307 14316 17848 15743 13914 14228 1185830 1048320 1171879 1103162 1238440 1194395 Sarmentosin 1522246 1212294 1180791 1406669 1466590 1359043 1385410 1391983 1480687 1634147 1591142 1655430 1409197 1519944 1513954 1556434 1619619 1600173 1359035 1191855 1547894 1727440 1516420 1547292 1492074 1400364 1182024 1226342 1163650 1148400 1456734 1328168 1187778 1200500 1090144 1307189 1524022 1275107 1100043 1089931 1152972 1184784 1125902 1497123 1195816 1477282 1067753 1014635 1134805 1059034 1710243 1061608 1443767 1089309 1069404 1238278 1529305 13307 14316 17848 15743 18741 14629 1465472 1277096 1498967 1323206 1495472 1338881 6-oxo-1,4,5,6-tetrahydronicotinate 211764 234877 282121 244835 207617 223877 170643 242345 264242 260233 234819 272888 209684 217596 223210 199332 263149 232421 195914 215065 219693 260933 253214 277136 176828 220422 340628 291011 283351 273821 192366 283760 281926 338970 247603 321651 195207 228875 276719 305648 252424 299523 280440 270299 232564 289951 342115 276385 273936 220559 232209 251007 228669 214027 278495 293067 233133 11497 12229 17271 15368 17602 18120 284318 283025 232309 249954 202687 244376 4-Hydroxybenzoate 1451007 1344807 1138077 995526 1114269 1041916 1671364 1528462 805759 606362 634278 515227 1901573 1641076 1187459 683522 467574 379817 2008430 1404068 1508646 1179265 1198606 764151 2221421 1981502 863256 1584971 790630 1155520 2355491 2142618 952569 1710156 824584 1817865 2532656 2149202 991693 1095139 1060473 1236776 384973 1044551 637948 460305 353971 0 434793 346318 395343 284913 421346 0 428702 398108 309606 12068 11678 13745 14784 14841 14741 1554439 1477989 1386411 1379019 1409948 1536118 2-Oxohept-3-enedioate 1675490 1700298 1395045 1036451 1033502 957604 1789236 1836031 1106261 1198720 1226494 898400 1872682 1700135 1467991 1040605 1238532 949234 1833270 1586555 1380013 1138642 1053944 923776 2242086 1770304 1619535 1340302 1086628 820785 2037452 2097015 1677302 1335215 1167396 778528 1990986 1806368 1734811 1404648 1127513 1143102 1423822 2206987 1873322 1131718 1491000 1503989 1186938 1369064 1304025 1120280 890912 1205811 966077 1016160 930601 11551 12070 13022 14776 0 18772 1742155 1509757 1632466 1216004 992982 745660 Docosanoic acid 38645 82864 47007 51528 55614 73461 36329 88293 46945 94626 34258 61199 58529 50036 57715 46209 42614 139949 93142 38589 31209 43432 41119 71980 41449 60748 36369 45517 53740 27256 53782 53505 49161 49802 59554 59728 81245 53218 83309 87512 65754 69371 147410 67637 42855 70743 43433 62024 47710 48175 102812 42680 86529 40298 51165 42965 51067 13057 18024 18872 14750 15859 20176 120696 112209 131279 121306 88696 124017 L-gamma-glutamyl-L-valine 44300000 57500000 52200000 37600000 37400000 43000000 46400000 58500000 38300000 41500000 38000000 36800000 49400000 47700000 39200000 37600000 40100000 37500000 56600000 55900000 39800000 38800000 38900000 54800000 52800000 57700000 57300000 56500000 41600000 35100000 52900000 59500000 45200000 56400000 38400000 38400000 57400000 50100000 59300000 50400000 42600000 41300000 45400000 50100000 43700000 53500000 60700000 60700000 40200000 42000000 38700000 39500000 36700000 40100000 36500000 38200000 35800000 8988 10569 10399 14687 8728 9994 58000000 57800000 58100000 43300000 42000000 40000000 D-Tagaturonate 306565 350585 371380 409033 390788 435976 322273 332871 348558 398845 347721 285000 356196 328126 344906 300581 301326 257738 305841 311668 340014 325362 350664 319398 306670 282316 422356 365776 380113 413945 332486 416209 286694 377916 338049 377982 347058 391056 422810 376391 393871 380440 350470 306427 288462 331603 318435 347806 320896 399593 373012 381601 301189 331297 439609 422075 348404 12322 13903 13390 14568 14008 14374 391902 328910 292471 383367 286705 340998 Adrenochrome 899447 918143 934493 987692 942624 818433 775009 905270 918113 987260 1044165 831070 676817 883748 915667 831872 1018289 828666 846415 862776 684486 875707 933433 984550 790153 838222 772017 887787 798794 760925 898892 750309 720358 816397 1153801 957703 742931 975658 888305 1040693 776580 759437 830769 971290 786607 792274 1019935 883618 960589 813762 975762 822397 863973 1054974 984679 1008250 843025 11081 16191 17983 14328 14800 13357 765153 940706 1091918 891154 862523 976024 N-Formyl-L-glutamate 2575363 2843001 2861153 2606267 2575079 2517360 2596528 2775093 2922836 2799291 2517930 2506351 2592343 2635861 2520326 2295041 2544098 2475195 2547237 2677467 2731075 2445568 2433952 2470874 2811257 2877450 2699105 2877722 2763564 2670591 2939659 3253643 3044390 3088166 2600581 3120173 3003860 3138946 3384110 2874745 2623063 3071069 2893591 2657026 2513837 2488486 2624141 2685706 2675351 2699158 2474561 2536591 2288766 2538096 2985654 2518966 2499375 9732 10786 12378 14142 12357 11916 2858347 2789140 2784678 2696840 2786879 2493719 2,5-Dioxopiperazine 494385 450957 486775 447452 432791 420010 407998 418819 485540 488795 407932 492314 394272 423125 573469 456430 510990 496609 424784 376609 542868 452127 464871 438283 357391 388932 443558 457325 403225 381233 437215 469137 387675 458030 352029 364419 401242 420196 351718 385852 380678 450218 428100 520214 435257 500603 424451 427204 430206 396033 536965 372506 404611 370858 389860 402743 476362 12482 13256 15536 14126 15687 14164 408116 460964 471970 407353 450449 371921 3-Cyano-L-alanine 420139 482075 501899 417892 417677 419779 414737 457382 514459 462870 457043 442563 383310 451988 565611 430511 455369 444779 367833 365553 541712 501693 405034 480317 487598 410503 358447 409940 378001 404147 568473 523837 387675 558184 352029 522139 467475 420196 346951 423343 380678 342222 480017 346381 461864 598196 452939 319942 464229 395655 419310 381200 466018 351153 443087 402743 476362 14299 17212 15536 14126 15687 14164 467077 408747 416899 408811 444229 417086 1-Aminocyclopropane-1-carboxylate 217283 176804 159585 174397 118751 132233 247386 197363 139492 189951 149842 140840 289550 204484 126009 125007 113923 144664 233246 172727 142328 146156 130856 138803 297313 212112 108432 173599 116010 134005 295900 283343 100003 170967 102981 173980 269917 241110 114604 117360 119721 144832 171477 311484 240451 190309 94785 98516 163050 99264 171356 126056 169561 104408 168548 123079 121107 10724 12701 11155 14062 11229 12165 170386 177252 168394 155448 212803 172288 Dihydro-4,4-dimethyl-2,3-Furandione 815783 743224 792242 800382 874814 729143 537084 592592 782672 891979 915471 853759 559531 646068 933346 1156734 878592 1061219 543094 523432 738190 761502 795193 920713 662282 622390 745415 681271 687986 554113 617079 635855 803591 698121 567755 510160 624517 615674 766006 690862 699218 730408 732162 755791 628591 651306 682049 699858 590408 621239 761139 651282 661512 711756 648185 672421 738560 10522 14308 15472 13954 15985 14244 752447 724387 685727 655231 629930 661499 D-Xylose 142862 164245 228514 196362 197323 176482 162823 178065 183484 219172 177561 188312 178409 154768 144976 183024 189844 177359 225447 216293 207501 294755 192911 175621 200454 171196 146240 278864 327980 264101 194386 157871 136824 134744 83633 254508 142515 249071 249083 213464 291163 285441 159929 212187 154525 142948 146520 139187 224991 176162 184006 157808 156799 189156 157700 193935 163358 11002 16538 17014 13669 17589 17925 1674285 1737350 1905973 1756197 2073996 1773169 succinamate 319789 351242 336808 340337 367358 286290 375067 318737 334152 359580 315449 336526 377097 395723 385468 355253 299933 295553 407339 332735 368768 291964 281843 310809 364706 362793 349657 322220 338380 347004 476697 384469 312491 339279 329641 365723 415488 383258 342037 363730 304324 334811 379963 368229 331962 379572 348534 354454 326387 328468 374091 303739 302120 309942 337511 365454 348509 12364 12782 14948 13662 16771 15052 394899 339972 316157 392395 368250 366226 [FA oxo(6:0)] N-(3-oxo-hexanoyl)-homoserine lactone 772237 846928 975865 1422540 798533 1286606 635387 767663 1163528 780458 941729 1747267 475816 841070 805370 1343284 1335119 1135808 906734 777529 945587 666090 1246462 1458168 429213 724813 957122 899721 968211 1065273 770150 714923 811930 905683 1200468 1074405 603305 678274 856318 890479 1682490 849451 800962 1115151 872917 570441 1141718 765911 690616 1323032 1469313 772588 1598846 886072 574487 1103183 765987 13352 16805 16187 13296 22018 13717 644628 811050 927975 972291 1440411 966206 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate 324653 331056 343828 362246 361904 317905 344159 386221 449959 357061 340036 343139 282492 336318 338344 396260 328902 431307 275941 331099 416178 377862 388346 423022 309502 351470 392913 399413 348394 323600 353912 379604 495292 417423 458820 343658 311790 344713 380593 415386 399312 419949 371106 260342 274479 303348 348854 445549 298322 345573 442729 364576 293130 373614 313936 330610 344436 10820 12981 14317 13276 15197 13028 416904 347780 342513 353635 344800 349298 2-Aminobutan-4-olide 448464 475139 445332 467560 473198 427766 396153 483648 504965 632094 458017 528154 439732 489353 481245 522332 444641 497825 414697 500369 428751 524750 468410 537435 534497 569443 592634 562988 569068 385099 520146 555258 561824 489746 524020 625793 669126 495743 613832 546092 486753 566028 532133 517838 455000 469590 515600 531455 495180 548281 533481 558934 421980 499171 443804 552179 469446 10598 12919 13285 13114 16159 14378 455118 465255 494484 559058 472626 457799 FA oxo(13:0) tridecanoic acid 0 0 0 0 0 0 83360 74716 0 0 0 0 84363 71087 0 0 0 0 86499 79968 115678 100867 0 0 109461 113524 307547 293653 194975 157991 230645 200665 527509 461953 288730 321488 249761 217903 545398 459945 453923 322591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11423 14435 12901 14994 10911 152684 144847 188405 126000 153516 139425 N-Acetyl-D-glucosamine 6-phosphate 5410202 5084578 4631475 5002539 5137312 5558854 5517807 5859208 4566279 4893936 5015684 5089243 5759219 5606987 4365607 5128664 5206074 4936457 6114222 4815335 4602140 5947201 4864365 4894244 6135094 5747233 4709678 4952191 5283849 4510873 5551941 5783903 4997519 4393957 5254790 4259531 6167214 5397164 4832526 5029927 5312453 4837242 4923795 6064832 5701336 4600360 5603733 4979469 4413382 4692240 5434200 5021467 5162649 5105557 4797883 5468750 4882390 13225 14049 14763 12752 14465 12443 5793440 4585006 5828162 5088639 4831901 5401919 2-Aminomuconate 956262 1328708 1643173 1381826 1130043 960779 924126 1182750 1470728 974320 1091872 992612 827090 1043387 1229337 895360 974645 976461 893685 896000 1313061 1008800 840388 897516 859399 1142226 908445 1221020 991304 1657707 794442 1084695 839206 1443260 865090 1927614 858729 1231930 855748 1136464 1002034 1295686 1183435 807867 929964 1408495 757900 903264 1184588 1057159 926835 922890 953878 731334 1665744 1043910 933808 8526 10072 9618 12599 12620 12445 1316064 1101195 1015823 1053725 1020285 1179110 AMP 724536 767377 653998 640629 749778 707458 782613 766764 562137 561850 704930 613767 1686318 1681383 632471 515948 668591 670746 2448957 2302433 3062160 2491319 659310 539212 3134449 2879076 4589988 4653458 3565067 3009359 4085740 3872755 5060408 4779091 3084740 3726345 4389936 4876582 6096264 6298642 5076249 5215196 889043 1066185 853005 557509 689088 733345 657851 735186 566448 810425 592954 836043 751193 836598 573983 14435 10803 11751 12548 10191 9602 2175720 2215382 2142606 2307764 2192806 2492014 2,3,6-Trihydroxypyridine 190800 181843 224953 216874 206405 219279 194165 171825 306722 353348 346156 318297 201897 226527 206220 191004 166268 175687 156047 220266 245668 220479 147596 119884 248819 205620 154147 172642 183157 178660 221145 244027 136742 216892 189257 217708 238342 186766 164100 184170 181879 218703 180239 218176 200497 176353 143510 135641 161141 137076 149272 167697 183183 181321 149642 108517 169641 11084 10718 10895 12496 11983 11838 242894 183748 252675 221399 189405 183298 Hydantoin-5-propionate 746554 738486 732881 696060 741443 758217 703294 784478 845130 821934 791931 909137 712282 677672 789262 858038 697744 808895 749752 659895 811618 802477 795080 889328 810211 750084 656167 731453 693843 692778 708927 849857 718929 644290 665889 696254 729348 776530 854183 707795 762047 694840 714422 779004 701645 793579 645875 781121 755358 667924 872607 751530 740463 695856 726135 711429 816595 8414 8564 10685 12188 11835 12112 861461 800110 801336 769389 817385 712903 FA hydroxy(10:0) 97327 109956 75113 87993 97049 113257 330143 298923 187285 142819 153287 145100 581921 577991 187065 112181 104263 178833 790998 801838 880823 633175 150722 147063 1090130 1141721 1242017 1240590 861464 528612 2472264 1895526 2033841 1629436 828003 1061774 2399101 2155556 2831928 1971142 871504 898307 139373 55078 71845 0 83188 48631 76828 60120 91992 69394 100593 55973 99299 65608 0 11988 10870 12982 11934 11274 12161 835100 912457 788702 789475 853089 817707 4-Methylene-L-glutamate 590191 582663 514905 580806 593847 531052 732380 709139 548443 563482 643611 518693 837169 695680 534653 526524 653940 481386 772469 607461 603743 682744 579795 514121 734172 837781 565750 573549 551002 598998 834798 773340 545010 580129 476161 682642 786718 749132 471531 560594 703595 600065 596154 842250 719224 489424 475343 499817 553907 453276 487324 504966 527531 423170 603571 564897 474196 9123 10767 13034 11897 12578 9325 779520 849137 735196 801650 802718 839080 N-Formimino-L-aspartate 905203 859814 921100 812787 851978 878517 978815 919996 900208 942052 764681 779942 1134571 894630 911789 773051 682230 729561 1195099 891945 880174 854271 763539 756088 1204078 1214713 793135 883245 823482 878678 1106374 1059510 753406 1035545 797558 1026772 1218890 978227 898410 805051 897111 745622 1042224 1252144 1071006 759123 684091 677999 787810 816670 770433 616487 735921 758046 914784 767263 659705 10442 11927 14459 11695 10254 12143 986415 987844 940869 823415 814078 960636 FA (12:1) dodecenoic acid 95461 90358 233676 244869 173236 236232 245433 258706 717016 703453 822251 966163 409038 376252 101853 90931 286487 375587 680558 371585 904640 644661 100013 106368 940444 634080 1122270 886360 1041887 741330 1599813 1122944 1206389 990136 995196 1313574 1300581 1175135 785685 861938 496930 510310 236040 167005 135660 91024 85583 86215 103692 108261 117929 92787 92964 75825 112219 111789 91540 11390 9423 10585 11391 9554 9293 650236 757102 744335 759927 720771 652825 me-iP 1554672 1493753 1408940 1374350 1337774 1468216 1459602 1494282 1427183 1160607 1294416 801727 1462124 1371489 1302625 1401870 1456282 1415475 1101864 1066454 1250265 1184121 1462486 1454347 997187 907312 1045587 718671 1246520 1330662 577099 721904 747819 689253 1238071 1293200 659122 446049 519350 648659 1298764 1189866 1559827 1778980 1375746 1245638 1430005 1493506 1473406 1434588 1097436 1324727 1444269 1036565 1500304 1496150 1353046 8765 11057 12484 11339 11155 11463 1207221 1136537 1187897 1100998 1173682 1204121 [6]-Paradol 186140 221496 186594 247707 256308 308213 188926 268562 158202 255477 140567 200705 154574 181428 208556 193389 158525 183440 194288 169832 151109 165184 207716 238067 540203 208538 216772 268230 263007 232249 266182 166259 200768 140405 273314 266340 166507 226688 204947 183288 198710 218228 98517 0 43526 0 135034 0 0 44273 0 0 0 0 0 0 0 0 9420 10480 11283 11537 0 195050 200001 197618 174621 216799 197680 Met-Cys-Ser 130053 98200 103604 130397 121842 138836 147135 132316 133417 141902 112958 139151 164697 145149 94593 94790 123162 103681 145950 147467 114732 122402 132660 134995 160224 175285 181231 142111 178942 109958 198784 175721 194801 172284 179918 130536 145130 156603 174113 194321 185519 217608 146065 169879 113219 101888 152458 150831 159973 139232 142035 145833 143187 143507 152385 153711 105564 9377 12027 11574 11270 11519 9939 116992 135434 134679 156497 179261 141769 2,4-diacetamido-2,4,6-trideoxy-beta-L-altropyranose 2498948 2697548 2717510 2486045 2629994 2481918 2465218 2379904 2432299 2571360 2421900 2327022 2557559 2530354 2605749 2295623 2134866 2594931 2769466 2178237 2489784 2685490 2604971 2379504 2513416 2679860 2762280 2674501 2476722 2379723 2665229 2599474 2332685 2522089 2059585 2246129 2626443 2802347 2368192 2585380 2219755 2872455 2598235 2639855 2702000 2691401 2654896 2494733 2571130 2589494 2655617 2419740 2471523 2694370 2595730 2530170 2486361 0 8547 7351 11081 8552 11215 2604462 2400586 2560354 2559179 2440601 2444549 N-Formyl-L-aspartate 5019953 4912768 4332577 4181871 3885300 3890414 6076261 5495962 4187818 4079211 3931626 3918438 6235533 5375869 4365603 3851380 4147179 3875650 6605053 5030791 4356972 4241525 3773712 3698281 7016085 5355017 3070252 4181267 3425179 3975542 7014963 5675222 2904298 4479997 2893247 4395600 7181497 5875109 3343676 3164357 3091025 3737293 4019783 7009846 4963182 4583795 3217409 3002947 4035318 3075465 4094278 2834427 3761881 2850469 4435457 3039962 3660644 0 0 0 10994 8785 10964 4860678 5273030 4747681 4664995 4669110 4743731 L-Dehydroascorbate 238163 256334 335235 261455 248823 321829 186522 193869 221445 283157 248609 414031 167188 180954 361002 231769 377388 379463 147645 216034 264725 293926 261561 402710 162744 191889 496246 221798 571729 218528 160829 160436 491033 228206 513399 328772 186086 182956 445688 476779 590477 466249 269842 147123 201801 441523 552217 482208 351848 467739 308221 495866 222524 621506 239045 478468 405683 9397 11939 14634 10971 11650 13741 303602 303403 293871 246226 267986 239434 3-(4-Hydroxyphenyl)pyruvate 535670 457661 2019061 2189454 2534377 2491705 1520929 1571183 19600000 18000000 19600000 20300000 4086857 4690547 11500000 10500000 1715370 2566469 4370893 4598167 8238110 5699965 5872011 11400000 2269142 2356360 3502943 3197148 7968647 4503252 3081230 2529320 2702305 2883607 3993163 5625653 4520798 4785027 4737532 4957060 5916144 7947224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10899 0 7981 4984563 5626185 5490124 5356065 5934453 5742090 (S)-Dihydroorotate 524327 486982 443282 416890 372303 394479 399930 266979 174364 154177 134060 136585 159610 174713 164638 188802 116583 152644 125122 132771 73019 89745 148455 140149 103059 105309 195306 88416 0 64463 155797 78430 169914 275098 0 84476 326275 328808 249412 433402 120844 112638 415673 644709 432025 422473 302979 300067 502265 275571 427456 294379 391415 283033 451923 289507 342452 11216 10044 10591 10888 9902 10791 234864 270164 280274 216127 225654 320033 Aminocarb 101301 99752 124589 139512 115741 113852 101288 150528 100276 134628 152227 173662 129437 110597 140458 103839 123302 87868 102667 124920 144629 129326 93310 121576 95107 133174 95963 137526 85761 105099 107239 133838 91751 112877 68385 140242 125266 143846 83148 73462 97434 111066 126048 136291 99395 108268 0 0 124410 159547 123844 61238 90625 0 177470 100904 215405 0 0 11593 10872 0 0 124398 108312 110205 97539 112558 122487 Fagaramide 7275802 7682591 7970585 7852285 7556564 7674596 6769322 7286507 7524395 7598067 7227863 7827668 6512430 6913923 7750952 6682034 7646139 7520644 6210638 5555251 7569181 7145315 7182370 7369173 5698049 6134595 6277855 6675143 6127798 6560912 4998528 5549471 5258389 6497937 5118067 6891962 5063728 5118050 5168381 5713736 6051948 5763181 7846330 7673254 7531510 7803979 6722266 6615274 7477371 6686693 7973599 6427705 7109539 6765931 8062379 6833735 6763959 9363 0 10734 10597 0 0 6408322 6674815 6663634 6807932 6855558 7099897 Ala-Asp 1130122 932033 1004124 969332 1037229 1102246 1250832 958809 912550 747097 794983 976746 1051903 1062235 1037304 830061 966969 873000 1208014 932005 789476 1137906 963348 1106247 1022280 1217221 1021078 926148 975451 900545 1119378 1099994 1212019 1007372 953215 885889 1172423 1398297 1202936 923914 913949 904632 958524 965555 993583 868292 901357 936197 850701 865665 973880 993763 943023 806079 883678 864993 866929 8929 9744 8753 10486 12321 10053 1090891 896581 1041804 1155616 936113 1107096 Sedoheptulose 642604 647152 744804 600443 622519 616252 738320 753564 743450 564630 612670 616304 743947 689890 653250 677324 660921 714648 780059 773202 676716 630685 673437 644690 751394 735289 723593 726988 670482 620638 832867 773779 764706 781735 697440 700769 726496 894301 713185 702380 773845 782176 623902 718800 752137 588484 685002 743870 696751 645709 586011 796437 574200 679727 839161 714792 712939 8879 9349 11842 10407 11654 9766 680120 607206 652436 703510 672089 655603 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 17100000 18100000 18500000 18500000 17400000 17500000 16700000 17100000 19100000 18700000 18000000 19100000 16800000 17300000 19900000 18100000 17000000 18700000 16500000 16100000 19600000 18900000 17700000 18100000 18800000 19200000 18000000 18000000 17100000 17800000 18800000 18300000 16700000 19300000 15100000 18900000 17700000 18400000 17100000 18000000 17100000 16800000 16600000 17500000 17400000 19700000 15900000 15600000 17700000 16500000 19300000 16200000 17900000 15500000 18900000 16100000 17300000 10154 9331 10518 9670 10459 0 20500000 18200000 17700000 18200000 18400000 18400000 3'-AMP 724536 767377 653998 640629 749778 707458 1018246 956536 562137 561850 704930 613767 1096402 985418 632471 515948 668591 670746 1096753 890444 626288 669997 659310 539212 1130561 1020569 877299 814328 865785 752257 1188606 1210971 920764 877880 846840 835058 1369497 1410183 1119864 1070516 966322 866710 889043 1066185 853005 557509 689088 733345 657851 735186 566448 810425 592954 836043 751193 836598 573983 8164 10238 10019 9605 10191 0 856071 941479 804069 834632 816311 925098 isopropyl beta;-D-galactopyranoside 601485 551028 614779 662876 996154 759870 675250 609344 714194 715913 580247 696618 492405 539946 638778 690262 731236 902998 199456 431790 621943 724335 626529 729515 346524 501219 505762 805266 477905 590317 382649 496082 544820 425948 490065 504419 387250 494873 429270 538677 539824 424876 665346 589388 499998 736626 695708 572247 561121 515599 530962 607744 910384 546075 583488 604546 820055 7366 9589 9103 9515 9130 9990 302751 536322 460907 422612 384802 625115 Porphobilinogen 1712677 1489839 1702540 1599785 1648231 1633307 1591337 1506818 1732497 1914300 1940362 1779068 1695712 1598690 1654340 1653177 1634710 1914970 1769164 1487637 1820383 2160585 1786558 1957996 1628062 1615746 1495255 1456757 1671367 1523573 1645807 1820361 1871846 1616424 1605196 1679084 1630560 1597837 1695131 1693581 1471918 1820489 1400876 1685885 1518316 2069470 1541859 1344721 1490829 1511285 1863868 1461192 1637753 1527523 1532976 1520342 2006435 8048 8496 8970 9464 8386 11503 1769346 1632216 1806170 1553702 1516797 1920557 leu-FMDP 393860 402544 386673 493602 415640 486011 382616 394361 480176 479337 471648 527324 364491 369433 493441 498468 480501 497492 349407 388484 613293 408313 472794 379565 359665 434908 476764 432221 489813 419545 376496 417109 441441 451258 426386 466363 462792 456187 463644 465121 453509 534567 405453 418668 399572 433231 361606 385233 427245 376515 531660 327148 470496 293475 413334 408303 490081 0 10929 10140 9149 9369 10614 526214 415553 407172 419649 503194 468618 D-Glycerate 300936 309335 1360252 1160379 954565 1124390 162067 149485 2143249 1789431 2080363 1815429 158026 182298 354598 1726750 2149751 1911820 178803 200779 208306 172188 316757 1173033 201022 213784 212427 234413 150393 153126 282825 271892 210786 304612 136572 157700 242244 265692 251808 273876 155744 123638 2485820 2744972 2606579 2494602 1745581 1804938 2461783 1740072 2108112 1751906 2040401 1722552 2443728 1875989 1909892 8761 9197 8769 9142 7884 10565 678776 683101 656847 656725 613805 611010 Isovalerylglutamicacid 561079 482887 511538 515883 629164 469150 582239 481975 569853 485709 648156 625191 600761 568875 553897 445625 439032 423197 620308 420878 629443 688399 501629 581814 619488 649335 499253 595239 481337 659944 653996 579968 616456 553953 518584 651949 669827 706789 641457 580027 492999 561734 441858 463664 526144 490026 339700 395834 534007 466490 576447 423126 522940 524826 556080 364068 486443 7861 10037 9671 8897 8162 9150 561335 504992 545811 657168 660549 778235 beta-D-Sedoheptulopyranose 509328 560655 514466 496943 441552 476162 568620 599009 449216 398016 450401 488760 553488 500980 491049 330306 493984 437408 603071 576842 441797 560956 464631 451145 660446 627212 671053 490125 541879 445406 559905 568694 580990 551778 487361 634712 605161 561712 547178 506794 513209 635448 515956 557040 596007 454925 638010 494581 560144 545918 432627 514857 447859 498334 580470 501188 398677 9919 13477 10131 8792 13520 10998 580566 479359 493356 542924 491610 557405 FA hydroxy(18:1)] 70827 107372 136481 132616 161418 181231 93383 88021 1011607 988379 798913 1020141 80041 92757 161793 147319 211681 246607 101830 73430 171809 115476 68064 136217 140734 137329 128403 174099 85038 48710 1398052 242962 133302 144188 83807 89555 1482172 710195 175322 139507 0 0 142510 102015 90966 69901 102492 93515 72401 76567 91149 74679 69204 52910 79033 79596 66687 0 10379 0 8694 0 0 442391 390154 334354 369537 385726 311958 Daminozide 260438 359677 406069 283133 272619 304190 257988 254386 392662 292322 269343 289435 201933 283704 310093 257172 286168 332143 237498 249173 380550 321243 270338 320713 227268 251435 290465 368602 263515 310456 235006 260860 233186 358047 243454 458131 201165 329723 286724 280705 269743 309744 211422 218353 280651 374101 331288 258150 339985 268460 260241 216977 279725 238767 346204 299608 320896 11172 10026 9154 8665 8362 11502 291005 284998 285399 273513 250072 289103 [FA (6:0)] hexanal 353952 292292 473466 308992 520224 748401 1281448 320119 672406 660177 272453 325543 539296 403106 628693 627472 542107 879470 540358 565018 562722 502118 1035662 545351 240077 493116 1202646 685814 506619 741285 567902 575686 730455 590729 592226 729641 837748 74823 159222 527298 204138 318330 1037525 423288 662128 413099 348654 299175 227908 211012 183134 277275 143181 543398 382572 321147 171447 0 0 0 8609 0 0 147158 155693 142152 146004 139354 172191 5-L-Glutamylglycine 3332004 3095624 3309692 3217625 3321413 3289837 3225830 3396630 3594337 3704591 3294735 3522012 3433450 3429416 3462454 3651363 3636911 3697190 3138545 2775277 3309618 3565220 3301857 3477077 2874045 3050377 2890937 2613165 3036603 2560256 2191240 2331662 2188369 2159281 2821024 2788610 1812193 1927123 1904799 1975320 2971732 2902890 3131124 3605057 3396582 3649233 3149763 3187462 3280809 3194991 3582637 3111921 3269406 3336340 2932497 3179867 3518502 7566 7538 8753 8425 11482 8495 3515639 3188873 2996574 2890065 3026295 2930859 L-Arogenate 195866 226352 213028 190128 236347 301704 167808 161329 162259 187414 197357 207583 179765 182138 147502 156000 158179 220391 177733 150057 148162 237412 179651 190925 211123 179859 186672 164310 236303 251828 212027 238589 211489 196340 264017 235848 219894 187258 153881 206529 173615 234606 205109 191549 220918 171132 176012 207607 194734 208264 229474 183791 129232 190739 242912 200303 208417 0 0 0 8041 0 0 286828 191781 203372 232168 227145 209356 (S)-ACPA 210994 294556 334554 249875 195882 231229 357233 341165 256728 213694 241277 202930 287785 340338 286983 258417 296281 257891 324046 251444 343367 238260 214757 194414 331520 308555 159573 248967 152645 250009 366423 257597 124550 245983 122932 256407 320936 315702 150534 212022 148314 179463 238331 254664 285322 315502 144339 139858 238060 162746 202117 137126 206105 172492 204683 137507 235874 0 0 0 8021 0 0 284219 266352 231650 249950 251390 306359 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 1420521 1624093 1512778 1538404 1640296 1466172 1629849 1654851 1542094 1320422 1492078 1534951 1636108 1673205 1468696 1200959 1281326 1379808 1630621 1463671 1577603 1417339 1263921 1421773 1856653 1973757 1470203 1468441 1399105 1493710 1826181 2005569 1490109 1832206 1227469 1748985 1916321 1617100 1616612 1646153 1577039 1510171 1579305 1753686 1395948 1312260 1397915 1216130 1454514 1331402 1374681 1158476 1432914 1164739 1442030 1229804 1274133 6979 8291 7346 7928 8362 7156 1641865 1614505 1441836 1447030 1389562 1601998 6-Acetyl-D-glucose 751470 695661 788751 763845 749847 825292 755835 690656 727575 772854 793373 755397 761925 734656 659680 758636 808786 742861 813879 746056 675038 833101 766949 937000 693875 711186 886195 681308 807905 704581 717897 776116 618137 561477 639077 803257 832941 766273 685522 668505 625223 741675 788319 821303 813671 711878 793830 763983 747224 790738 812525 810292 850374 853302 763687 828309 684550 0 8226 8584 7878 9939 8921 914342 691525 1096108 849068 888188 765860 A-Ketoglutaricacidoxime 606203 560366 516265 527487 503665 428730 420516 465104 463093 517563 534507 434387 493601 483353 504691 485955 542380 493416 514773 543636 505817 473057 600658 511169 495526 619084 503426 539564 603154 456440 476023 609999 583372 561989 551020 554347 648510 577825 564320 614185 556398 579453 453232 531462 444558 470480 481390 555979 490819 527502 553639 585441 533682 604221 544030 561269 481252 6751 8226 8571 7646 9134 8814 548370 530844 553607 509554 553310 466041 O-Oxalylhomoserine 2761484 2820882 2121206 2428015 2486790 2476880 3262743 3028241 1825561 1989354 1931310 1896304 3292946 2727034 2678092 2591367 2714050 2704579 3060772 2463500 2371146 2510894 2934338 2657229 3059474 2789660 1751217 2195433 2161818 2721127 2917760 2470804 1627726 2039976 1788077 2629346 2852882 2679745 1475556 1902032 1843305 2101182 2705323 3828795 3033904 2622686 2139109 1819759 3047353 2271870 2996848 2552150 3131823 2178029 3454594 2377155 2737995 0 10303 0 7533 0 8129 3196948 3031502 2960351 2864686 2960472 3043620 8-Hydroxy-7-methylguanine 0 0 0 0 0 0 67851 73416 0 0 0 0 70800 114180 0 0 0 0 122382 123233 94189 95531 0 0 223848 178957 147324 124436 97516 92110 235105 238698 159925 166239 128653 110719 315127 287715 186555 186533 136896 150132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6337 6168 8233 7811 107600 108197 92088 109447 110957 93375 alpha;-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 74174 48006 33621 0 0 0 80059 48753 18720 13753 9180 6263 103347 56213 31738 0 0 0 95858 90786 32257 10207 7411 8604 115211 65407 22147 19161 0 18978 93420 81568 41399 22376 11056 15058 106582 81818 42601 14346 9400 0 8248 14530 13105 9457 0 7852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117289 57395 25665 15687 12641 28680 (R,R)-Tartaric acid 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 120806 113545 117156 106099 118736 91685 (Z)-But-2-ene-1,2,3-tricarboxylate 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 230012 215139 207932 169429 217802 205719 [FA (26:0/2:0)] Hexacosanedioic acid 0 24675 0 0 0 0 0 0 0 71331 0 0 27788 35631 0 0 0 36010 84370 98937 19802 0 0 42563 169783 157384 38038 43383 84438 49968 910307 968914 304728 345840 1391541 1250452 1617498 1605656 630847 568965 2578808 2085871 27504 0 0 0 0 18284 0 0 28007 0 19486 0 0 0 0 0 0 0 0 0 0 328019 337651 337554 330815 326793 323733 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 88839 48901 98456 71153 58970 89492 122491 55821 67691 66573 61582 90747 97092 74930 0 47717 31058 209351 62156 94951 87836 48471 47941 113839 144861 77072 112956 98591 129010 81204 359598 125218 204946 128137 140882 175356 366577 283197 543622 178992 105521 109858 160255 50980 76907 42457 0 37645 0 56444 0 47054 0 0 36985 44843 85801 0 0 0 0 0 0 133455 120231 89860 98605 101055 107216 [ST dimethyl(4:0/3:0)] (5Z,7E,17Z)-(1S,3R)-26,27-dimethyl-9,10-seco-5,7,10(19),17(20)-cholestatetraen-22-yne-1,3,25-triol 312602 345940 314076 378241 333050 341331 404812 397034 420848 410689 374859 422465 402515 451448 430559 449594 408404 429786 454713 464599 429916 417612 411649 377237 413567 466099 403586 470311 457541 454512 491520 509816 497412 502545 717526 696221 556878 619525 475792 515205 686957 696305 555734 420176 485600 422773 444099 431910 446317 456942 414936 446664 411758 448813 417254 463542 400954 0 0 10814 0 10610 0 449827 475333 497285 470101 487663 500712 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole 0 0 238643 278905 625546 602057 0 0 320571 364561 532437 595169 0 0 248421 276096 549668 683135 0 0 329053 418191 632012 741459 0 0 412321 396774 679974 818033 0 0 318927 316038 670482 923512 0 0 343573 353943 622367 708123 0 0 0 297875 316901 268997 345388 294396 338918 702877 631800 676024 698153 756759 562775 0 0 0 0 0 0 153868 250558 260147 291195 331379 408129 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 1432708 1674994 1574377 1609897 1571558 1419100 1667822 1553622 1439010 1149988 1407094 1294076 1677294 1737291 1413134 1118838 1472831 1434839 1830586 1605016 1588812 1263702 1324497 1534167 2083157 2071611 1268811 1634021 1341892 1520084 2361360 1967445 1337178 1710807 1081289 1951748 2216093 2154538 1357140 1616612 1259209 1518362 1432314 1663192 1745395 1412464 1118265 1131571 1486681 1345126 1299601 1436564 1456788 1153731 1807106 1436105 1269090 0 0 0 0 0 0 1563408 1693656 1576089 1732305 1615816 1688793 1-(p-butylphenyl)-2,2-dimethyl-4,6-diamino-1,2-dihydro-s-triazine 996009 898032 1037679 999085 1140577 1241572 843560 961310 956364 1185981 1306711 1355577 1120355 963760 1183034 1048217 1500739 1142336 980141 797603 963565 1193921 1237278 1200490 1016147 890672 983264 996985 1319186 196331 783261 877709 738367 903913 967499 653440 628813 784649 753573 868851 1194330 1274518 928736 1080964 1025297 987621 1071649 926830 988581 1084350 1461058 1351159 1334627 1221938 1052412 1128987 1170337 0 0 0 0 0 0 1075673 852300 982309 1208874 1580443 189658 1,4-Bis(2-ethylhexyl) sulfosuccinate 21734 27562 125832 32892 26854 47411 30624 22511 31138 36517 63036 29221 39746 36625 54629 24846 79125 75634 42609 41778 26365 31770 26314 30823 63529 68818 56268 3800544 109695 44524 113596 119111 68196 78255 175092 376746 134755 153746 92617 106078 265966 250319 226165 110969 100935 121164 526629 74591 85589 87832 125555 83115 89482 77213 58646 79511 100859 12372 12323 0 0 0 0 100334 72614 80428 89842 68991 93908 11-beta-hydroxyandrosterone-3-glucuronide 182670 129025 204375 200377 155749 198222 113326 154275 247178 255134 243049 253657 103979 132369 226308 252083 225651 328194 109210 110140 241200 204809 163089 308520 82999 71247 85935 107063 109635 94531 0 0 0 0 70849 91162 0 0 0 0 0 0 147817 142742 127188 228637 128256 117881 136506 128897 287333 104492 218947 142764 141852 132919 265650 0 0 0 0 0 0 146995 151043 155035 127325 153570 116954 1-4-b-D-Mannan 272558 288959 260584 211919 240228 248892 261420 276537 261950 215910 241297 219796 315326 284451 257577 238026 189344 227010 314434 242832 252422 254168 208098 222820 299760 244351 230770 215223 213464 207767 256129 243400 252881 198063 213990 202096 234241 242672 204225 181598 216162 210523 275557 318642 281555 247930 280421 264916 248879 224664 212064 236286 196838 254680 197704 245590 235825 0 0 0 0 0 0 504592 536406 517258 472415 456158 492320 15-Keto-prostaglandinE2 136230 136888 129964 150039 152710 141955 145617 145870 146172 158791 186415 209780 270634 190405 124687 113631 107050 187739 134503 157316 134708 314232 148879 761280 117290 129582 225513 149904 190222 236348 269952 209742 236263 210580 165344 265948 531682 205272 275749 277905 265055 231497 192955 789155 604227 470887 449242 597294 756787 819720 447292 808921 302704 580536 837673 859121 1204774 0 0 0 0 0 0 164509 212087 212747 202169 228410 234601 15S-hydroxy,14R-(S-cysteinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid 393058 671505 408281 529981 602029 734718 595678 520262 363671 446448 476138 706931 845311 616822 442924 485721 591752 832578 406112 357357 351540 363983 621318 569925 339470 687161 326218 576061 425791 621051 426596 425881 364980 309942 409713 673899 415050 419288 362866 322610 373438 569105 992866 426899 367897 533435 644887 437728 534120 395305 662048 538995 644193 484399 619477 727389 863676 0 0 0 0 0 0 505678 550777 521036 498352 519645 593896 1H-Imidazole-4-ethanamine 3519246 3767855 3481370 3467072 3062858 2600590 3947935 3638093 3392906 3201152 3012668 2490405 4035400 3631747 3330507 2955794 3141884 2562325 4232500 3572635 3557782 3014826 2774771 2301771 3984176 3688309 2170487 3269506 1868745 3106967 4060876 4136616 1961748 3323940 1744053 3713486 4128564 3813021 1765649 2162572 1962232 2480234 2948647 4387192 3622676 3399943 1650709 1848775 3416662 1986191 2868997 1863040 2956796 1728921 3531229 1881606 2160459 0 0 0 0 0 6696 3458529 3376998 3506946 3448835 3121836 3314003 2-(sulfomethyl)thiazolidine-4-carboxylate 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 759410 821360 753811 726137 774131 792860 2',3'-Cyclic AMP 1120950 1170362 1290570 991698 1282835 1248795 1385839 1337770 1059192 967172 1113764 1012275 1337865 1339077 1016990 937436 1037836 1010680 1107076 1070985 932056 898883 1013013 948531 1225312 1166836 1261945 1041751 1245713 1178748 972191 1089812 1089215 1090742 1114699 1240824 839337 936368 1036215 1057984 1122396 1346392 1273267 1340590 1279574 1031123 1424540 1233899 1283395 1511682 999731 1271841 1067764 1384126 1376613 1380601 971197 0 0 0 0 0 0 1076563 1112897 1109574 1021527 1078440 1187392 2',3'-Cyclic CMP 514151 480424 461481 481382 474149 518738 541211 562859 442264 371191 607201 419121 474943 529225 486608 407930 445726 501293 424702 455905 543654 414376 514561 434747 505898 441624 505616 478095 597067 522362 452351 512602 452765 493706 499682 436457 450778 440373 526753 568791 543174 501261 505159 551266 490644 461535 626203 566556 561485 507849 504363 567307 389442 479956 434728 527255 524747 0 0 0 0 0 0 486374 445336 503068 488598 492808 509212 2',3'-Cyclic UMP 707929 924305 873689 895130 946320 972182 876950 1034832 876400 777047 824001 843890 1019758 921079 1044459 761055 865971 835814 867040 807535 853623 965386 834010 896457 950605 763172 809639 897112 825859 822908 724531 874150 966420 838257 816597 847454 891968 774949 1133815 808936 906560 911650 1044013 964134 949184 948411 969512 899418 951492 887933 845491 973474 870595 799325 982005 828144 868417 0 0 0 0 0 0 877808 862071 846653 972967 1034537 839054 2,7-Anhydro-alpha-N-acetylneuraminic acid 2063217 1844794 1898737 1729622 1720699 1725450 1912157 2088888 1762131 1566542 1561924 1531825 2134360 2016483 1640188 1767904 1731246 1768787 1971945 1796899 1905180 1516625 1563916 1592045 1928937 2190871 1944469 1990007 1926879 1809604 2170210 2175144 2003799 2204148 1718903 2245869 2202729 2199297 1879577 2232530 2087971 1908322 1922440 2003494 1865734 1635979 1917034 1766017 1855888 1831937 1660963 2008194 1605945 1964074 2003043 1919672 1522669 0 0 0 0 0 0 1962946 2038101 2067952 1959914 1847875 1903976 2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol 967926 963906 1010083 735625 821713 827338 753512 1175501 1104414 875417 877770 924674 750783 954263 1067808 859767 790040 734740 781828 750613 989405 1159368 858474 849053 779651 771303 644623 834303 814559 948891 771638 767199 861045 834417 609143 1075727 720796 710720 608219 823597 846956 884768 738869 783654 794445 1006105 695015 810258 1002133 768452 980362 876657 932742 1110526 939460 851998 916427 0 0 0 0 0 0 800414 869966 848768 969776 978118 947491 2-5-Furandicarboxylicacid 0 0 0 0 0 0 10873 31840 0 0 0 0 12536 0 0 0 0 0 15346 0 0 0 0 0 29604 18615 0 0 0 0 0 0 0 13920 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 83060 102788 92190 74246 71533 80979 2-C-Methyl-D-erythritol 4-phosphate_1 15500000 19500000 25900000 21000000 20100000 21500000 18200000 19700000 27700000 17200000 17400000 21300000 21200000 21300000 24200000 16200000 17600000 23100000 18400000 12200000 9263225 5524090 15200000 22300000 23400000 19600000 7269564 8612259 2587813 3222815 20100000 20400000 7945821 9941093 3940127 5416177 18900000 17700000 7490884 8294747 4916538 4928058 22500000 18600000 20000000 28200000 21600000 22600000 23200000 23400000 17600000 22000000 17300000 21000000 27500000 23600000 23400000 0 0 0 0 0 0 12500000 12100000 12400000 11700000 11600000 12100000 2-C-Methyl-D-erythritol 4-phosphate 15500000 19500000 14000000 12100000 13100000 15400000 18200000 19700000 14000000 11800000 10300000 16700000 21200000 21300000 14800000 9717202 12600000 16700000 18400000 12200000 15400000 12500000 10800000 14400000 23400000 19600000 14500000 12100000 15300000 11500000 20100000 20400000 13300000 15800000 11600000 19700000 18900000 17700000 15700000 16600000 15600000 17800000 20000000 29100000 16600000 13500000 14700000 13500000 13000000 12500000 11700000 11800000 9481037 14300000 15700000 15100000 13200000 0 0 0 0 0 0 19700000 16900000 14800000 13700000 14000000 15200000 2-Deoxy-D-ribose 5-phosphate 0 0 219611 186164 232816 255450 0 0 122035 92257 120240 98422 86307 0 0 0 0 0 220656 245934 424678 241477 0 0 394274 483090 783231 588454 211179 161444 1250102 830821 1130102 855152 283414 329801 1000882 1152499 1474835 1080937 437166 490646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328996 353991 336627 434972 341050 401444 2-deoxyglucose-6-phosphate 622883 687944 557402 582698 550740 504377 858215 895103 559330 445321 531927 595836 932133 898098 606367 474424 498448 491639 571702 531809 1017457 1007259 986362 558490 391833 375170 708835 786361 1355892 1811960 329862 324538 377885 328740 446837 600508 357480 354075 325680 351926 543406 495978 468232 501410 532369 501758 544751 520654 513601 502898 558039 510823 552518 542684 568791 569192 537738 0 0 0 0 0 0 575201 659287 607572 590092 671158 606546 2-Hydroxymalonate 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 242047 197193 235337 212626 230283 201345 2-Methylbutyroylcarnitine 0 0 0 0 0 0 155535 116237 0 0 0 0 122277 160858 0 0 0 0 170348 126998 119119 0 0 0 208479 182714 0 118145 114951 141359 193929 150811 89426 119111 116910 162994 233610 151766 92117 85760 119762 139460 0 0 77760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108662 105201 87475 105127 107795 118539 2-Methylcitrate 0 0 169344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181394 0 0 0 0 223714 206406 0 0 0 0 154069 0 0 199066 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 1319466 1521139 1495908 1555798 1598045 1419621 2-Oxosuccinamate 2036226 2243830 2712509 1917874 2115544 2026713 2073692 2147777 2520436 1693224 1851952 1970776 2134551 2276482 2412585 1721639 1720611 2111862 2021090 1899370 2190309 1828981 1926234 1831240 2701287 2027690 2177548 2537099 1856616 2130256 2286553 2221671 2035300 2280842 1898299 2269274 2298528 2248787 2045580 2391189 1710814 1972437 2132660 2060055 2095505 2598185 1976316 1649772 2401941 1630913 1846666 1643814 1889011 1791202 2120885 1934501 1876691 6031 0 0 0 0 6029 2291868 2005107 2002533 1913068 2563002 2079714 3-(4-Hydroxyphenyl)lactate 116660 123745 125795 127698 123697 110660 168593 134474 131652 129466 160017 163463 188079 215832 143575 136207 90696 115390 177674 150316 324254 244753 127939 133121 148497 189060 224783 205204 242848 242292 148160 148252 199133 296680 272919 341576 183908 154706 196980 248394 242027 305595 86503 0 82540 136985 0 0 95881 0 95363 99430 106015 94757 115909 81491 137047 0 0 0 0 0 0 187327 195119 162908 152788 180604 182786 3,4-Dihydroxyphenylacetate 209050 133618 245694 296557 212295 335114 147490 121577 405375 367396 267206 450179 0 140798 386255 285204 299136 527599 95196 134848 469333 475304 319451 457031 140233 163331 659566 331572 677849 274593 183614 165067 624984 265793 666460 421612 152175 156274 655293 668578 717098 663420 147684 0 0 305882 456626 431471 151557 448473 332762 569560 258474 450417 130652 488950 509162 0 0 0 0 0 0 345862 316338 291104 210933 299335 278845 3',5'-Cyclic GMP 948423 968028 917920 1042231 934145 1013808 988423 987757 858546 821755 930233 892701 963477 924306 831975 731873 857222 1153872 864398 879008 816838 844340 880528 1032525 881357 1090978 993506 861778 973256 862073 869419 998132 912044 962247 869041 1036096 852037 837743 860148 971063 1085141 974716 1005868 986274 930534 982282 1028595 942268 979562 888434 919301 871819 870348 908189 956457 1079459 948105 0 0 0 0 0 0 990733 883998 956991 1007317 863447 947053 3'-Demethoxypiplartine 135954 105243 141089 158104 103227 123266 112340 113466 126280 133490 145309 159569 89646 105763 145512 120624 136796 137418 100871 94993 113077 130735 114703 144194 96948 104677 138970 119934 117970 126318 139552 113043 118270 142250 147092 150593 118359 150946 121667 131918 163181 126744 133712 106179 93662 131643 100815 101559 116608 150252 153133 105436 102290 114142 136623 119338 136131 0 0 16997 0 13118 0 162327 117782 125943 120761 114353 165709 3-Ketosucrose 379687 395596 287632 304412 282423 242970 438774 398186 290730 214597 175518 245494 612176 437094 293941 242710 165770 0 439964 502832 334832 293545 159249 135559 444653 414967 0 360330 0 333436 603380 546443 0 300311 0 299336 497517 548195 0 251102 0 185561 223997 606368 380234 277048 0 0 337310 0 228746 0 209362 0 354096 0 168172 0 0 0 0 0 0 347953 396042 372256 325242 302784 327221 3-Oxododecanoic acid 136219 124143 74391 106866 91613 111916 166768 176801 107586 129098 90138 114331 114017 132967 155545 85354 72626 77753 150238 114343 274294 260272 114006 116218 120085 148807 298435 345708 304563 248641 174688 180467 325207 225821 322344 282811 206518 150619 281717 295572 273749 241537 117356 0 63231 70647 59833 52177 80080 0 77960 0 0 0 79839 0 0 12363 0 0 0 0 15034 155669 176477 188855 160863 156149 172917 3-Oxohexobarbital 13500000 13400000 14000000 13200000 11400000 12600000 12000000 12400000 13800000 12600000 12300000 12800000 12600000 12800000 14400000 12600000 12800000 12600000 12200000 11500000 14000000 12900000 12500000 13000000 12300000 13200000 11700000 12500000 10700000 11500000 12800000 12900000 11100000 12400000 10500000 12500000 12400000 12800000 11400000 11900000 11300000 11300000 12300000 13800000 12100000 14500000 12000000 11400000 12100000 12200000 13500000 10900000 12200000 10800000 12200000 11400000 12700000 0 0 0 0 0 0 13400000 13000000 12500000 12500000 12200000 12000000 3-Phospho-D-glycerate 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 319080 316880 293084 298980 303017 316859 3'-Sialyllactose 338501 277245 313905 319493 296520 320562 331114 285839 313931 213341 303890 299758 333503 323253 326171 307679 343153 299359 306490 219845 253885 304823 273700 354225 336497 358362 321374 275520 297069 224544 373617 297238 323658 272614 284208 299960 347640 355065 280133 326767 297887 316083 334707 333719 300313 272840 299184 291627 288569 288509 248080 272198 258178 263049 243266 263336 243987 0 0 0 0 0 0 305793 330829 349560 289692 319522 253918 3-sulfopropanoate 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 40408 0 0 0 0 0 0 0 0 365067 358259 363930 363623 418851 380000 4-(Dimethylamino)azobenzene 1235168 1112418 1630367 1814586 1556971 1910787 667734 865828 1763396 2017941 1756706 2523000 507312 943048 1776056 1956345 1920016 2394518 500191 810305 2076090 1922134 1862191 2220851 531633 879923 1915108 1294778 1924505 1246121 567527 1047237 1852306 1462522 2182610 1442887 619972 1097608 2143688 2050967 2497264 2269434 1369910 498013 787930 1818024 1989807 1722420 1223644 1843213 2102818 1765092 1701902 1762121 1147198 1793289 2235693 0 0 0 0 0 0 1502657 1476144 1520419 1450772 1526873 1528492 4-Hydroxy-4-methylglutamate 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 87176 106169 93104 128848 111808 98010 4-Maleylacetoacetate 94215 106039 82080 69581 65171 71574 145930 165866 61436 62630 65135 0 163394 115179 52294 50520 55779 0 137050 102614 53266 75087 49943 0 133338 137010 0 72135 0 79564 181637 133897 0 77856 0 80739 143073 141917 0 0 0 0 84040 153120 122024 0 0 0 64981 0 60323 0 63619 0 86715 0 0 0 0 0 0 0 0 131674 110416 104573 85410 72054 80044 4-Nitrophenol-alpha-D-galactopyranoside 359914 249562 249841 324135 292550 284769 344070 311589 266958 305318 330793 374603 354778 367660 388334 302229 433660 346618 279738 284570 310442 347145 407399 298344 320661 282080 309193 301870 340732 296143 308153 300935 300889 301729 297861 333951 314438 292202 276453 290226 303880 318115 349403 346175 307592 257989 290651 276448 279991 261805 354418 281271 350158 322033 266920 254152 280162 0 0 0 0 0 0 365955 336524 322430 297544 338457 304292 4-oxo-N-acetylneuraminate 90735 94415 87409 78543 67605 71999 86091 106884 101482 102692 80256 70384 115390 109503 104545 60129 79832 64317 130988 93423 75350 88874 84335 69954 142165 121766 76277 83613 89090 77568 132390 111918 75004 80089 51751 143334 109311 123405 62603 87321 110190 129138 117747 150488 115528 71168 88732 108544 104867 72789 83635 82940 73992 78512 96180 96247 48645 0 0 0 0 0 0 112049 77402 119285 109375 114432 103848 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 174537 319065 436177 369926 278745 303678 174458 257608 326952 215460 251419 270407 154586 221358 327444 238569 204394 241036 160937 199620 296795 252542 239135 234154 162551 245685 205263 353814 231849 352678 168479 292699 197170 378271 189849 437245 181529 238057 207487 262183 277083 250011 282248 192521 231842 346092 237653 188824 420212 259683 323595 211173 219703 213163 469011 240363 233351 0 0 0 0 0 0 326490 261376 319909 266672 245681 253329 5,10-Methylenetetrahydrofolate 251740 202114 161831 178495 114854 171605 131039 226030 132360 154897 187835 139773 186684 173642 146132 178736 162676 154678 210043 168592 145397 155059 189831 159643 236043 154869 189704 149761 199040 132203 235300 210446 183650 151403 170697 163953 219735 193190 209821 159000 173703 186575 159644 214455 203814 160327 206374 173781 152216 230895 190620 226755 261853 165210 146627 224956 168918 0 0 0 0 0 0 191575 189151 171134 216483 163223 127591 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline 578825 545285 709861 541187 583826 494201 403836 474554 596547 641321 756739 621729 671414 459261 725934 372569 744621 717288 501909 610056 1067571 450505 570760 704846 618415 628478 927550 438111 861370 810177 535481 642205 678442 540853 620757 683028 456134 612215 615225 702531 884786 671503 704639 505788 679099 593718 674917 729093 752627 674832 494779 598253 713926 481793 411441 598317 571682 0 0 0 0 0 0 535461 1116877 612839 498303 562939 546070 5,6-Dihydroxyindole-2-carboxylate 633695 595494 583210 600789 536154 573327 599565 611919 576149 692978 551305 615447 595365 548378 651798 550182 567819 603478 596222 546110 631848 590834 545464 584869 672612 590580 550651 531224 534266 416667 611508 625119 473939 558485 486726 501287 597886 546982 568084 537535 533280 533395 585554 681468 605411 605982 624063 576403 646912 514838 680724 500057 487405 596353 565466 459439 574348 0 0 0 0 0 0 1696957 1635490 1747754 1650131 1572257 1578789 5beta-Cyprinolsulfate 2455933 2660046 2635779 3225584 2340249 2303160 1776103 3063301 2796946 1980822 3150197 2874526 2272522 2397151 2073395 2279742 2370536 2287996 1752802 1804638 2380136 0 2555047 3079040 0 1819098 2701567 0 2202512 1683291 2148646 2815585 2130454 2881266 2123883 2367160 0 1957620 1836306 2469015 2348318 1999285 3047003 2160206 2653276 2877600 3908645 3195136 0 3129113 2793328 2511345 2983179 3515495 2418965 3959933 2494675 0 0 0 0 0 0 1726337 2491778 2437709 2798253 2345636 2709506 5'-Dehydroadenosine 942100 750480 1191678 977837 1132908 1249425 640548 619693 3012820 2748428 2613262 3389122 1059094 1101941 1399166 3399580 4580272 4664339 1318008 1147012 1158583 1067654 3337083 4057450 1863357 1762018 1913095 1316844 1992993 1868565 1937690 2233558 1402333 1920486 2466958 2623538 1994598 2090984 1764698 1919275 2155166 2382986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2252904 2161344 1907688 2076749 1540211 1812619 5-Hydroxy-N-formylkynurenine 346681 308222 374661 274504 284327 346996 364547 358877 358100 305858 327209 309631 389214 410459 391425 297311 378908 292633 375269 345029 344787 343255 352308 270926 438000 339501 222771 256891 289973 295780 431255 374142 247248 323204 228270 372356 407856 387522 268830 260867 250444 294846 335979 432312 340525 326957 291734 246106 342096 243613 275728 238955 278055 245760 340055 212937 300331 0 0 0 0 0 0 335400 344083 371903 304746 288763 341059 5-Methylcytidine 2230531 2857835 2749389 2588482 2677819 2639536 2156605 2378298 2669207 2193420 2531450 2466025 1881666 2315368 2492046 2179800 2179253 2521274 1710202 1666672 2455750 2440254 2534915 2392685 1752661 1678846 2021353 3063027 2056712 3204685 1314107 1513085 1995105 2606767 2049462 2966940 1450150 1614063 2160437 2510007 2196152 2653909 2610334 2389277 2793338 2619038 2476344 2526858 2694315 2636469 2432877 2356833 2739282 2288061 3076869 2673233 2608901 0 0 0 0 0 0 2317846 2170590 2092532 2358908 2104219 2589062 5'-Phosphoribosyl-N-formylglycinamide 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 138774 140151 164444 182621 191778 158022 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate 398389 416377 406921 297682 440662 336436 479974 413522 442486 310139 354596 273783 513592 479827 431127 334017 348572 231468 518683 431862 381437 337793 359991 295956 426025 432227 318090 292201 211847 369091 249876 256932 119639 198435 191931 310919 185752 189789 121914 114948 184144 237103 323993 487863 376902 311618 201502 207519 385124 210905 328980 190451 311611 194996 343941 196113 223497 0 0 0 0 0 0 339241 291879 336353 430855 340431 294806 6-Bromo-5E,9Z,13Z,24Z-heptacosatetraenoic acid 400282 476133 435958 483183 389934 488214 459691 492553 442251 492333 538705 493937 535423 486441 398338 540204 481143 361607 452286 457710 415881 530571 517649 398393 619799 517421 596289 484019 702631 398737 603018 649140 678309 509442 349767 408602 580423 543255 782247 728784 679625 617407 459932 395555 455737 414103 476123 573202 401417 529775 423009 462418 431810 453814 317164 410089 287384 0 0 0 0 0 0 543452 538289 478707 549865 564573 479872 6-Phospho-D-gluconate 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 98452 103207 104566 102717 90786 94649 7-Deoxypancratistatin 355097 417817 445814 495976 445194 455214 353819 416473 432769 409072 411112 428676 326689 429747 445043 427076 467726 448992 303005 315455 532885 457314 408796 396870 300807 369407 458694 426934 415515 420779 343042 359265 451133 507198 487601 480122 302028 350318 450608 399692 478458 454782 416445 320117 317435 479836 417948 426714 445465 468852 413422 436495 399613 419302 456071 442090 415554 0 0 0 0 0 0 404774 336544 379469 374645 454501 361120 9-methylthiononylhydroximoyl-cysteinylglycine 245630 270498 321804 265227 353434 210048 194879 252687 249184 247436 258453 302267 180707 212501 240922 246215 295556 279916 152144 140066 236508 229138 260911 250567 126985 217133 154524 209434 118794 318932 0 0 0 0 0 167105 0 0 57834 0 111127 101360 258716 245683 240523 220358 204649 243522 288424 264166 286383 248422 290859 303517 250519 281850 274454 0 0 0 0 0 0 165807 201640 249944 227586 259206 228116 Ala-Ala-Asn-Asp 174170 190210 146666 184286 253749 296637 140573 173233 202770 223862 212317 285842 141658 176501 198179 216538 221794 315781 154159 189921 203901 250448 230204 275586 170339 203334 339131 191135 371651 201013 148350 195204 393059 205506 352947 178121 177205 236429 403534 333369 354576 327293 233446 171236 140506 139581 355559 376077 176155 329042 235082 328157 214417 398009 179440 311445 296269 0 0 0 0 0 0 249912 255890 209127 242643 236620 230802 Ala-Ala-Asp-His 416438 322008 448696 441679 493301 474933 261596 232769 729446 535072 644198 697822 1027907 1097749 662295 525373 206896 190559 1713404 1509606 598107 450680 590895 312910 1790089 2003870 1257080 829537 1051284 878994 2185337 2204965 1993905 1256640 1022018 1059139 2024780 2170097 1848044 1636464 1172647 1267023 0 0 0 0 0 0 115838 0 0 0 102484 0 0 0 0 0 0 0 0 0 0 1049796 1000842 986878 952180 1047465 1082712 Ala-Ala-Gly 0 0 0 0 0 58925 0 0 0 0 0 0 0 0 0 0 107154 0 0 115888 0 0 47384 0 0 110570 0 0 0 68662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69350 0 0 0 0 0 0 0 0 127124 126084 98882 105400 99573 102016 Ala-Ala-Pro-His 529011 422543 559835 556943 478020 545575 476316 427527 581202 596579 555833 586979 358255 365404 586000 556757 546795 597804 301767 291308 547100 565963 486316 598343 259640 303017 375704 461103 443447 449540 226022 291390 292940 376670 404971 509328 199714 244527 249696 325950 390059 384610 462083 472724 460711 626738 465692 464136 471807 457239 568166 495938 537670 454580 480120 514670 603387 0 0 0 0 0 0 444182 390596 455327 425957 434829 426638 Ala-Arg-Arg-His 354850 261107 283633 304596 283977 279977 273849 233941 350820 358334 332096 382855 257622 227916 394037 344749 347306 350029 275035 213799 368425 348536 277998 350090 247782 213496 204689 238988 249371 201873 197485 226252 166832 169319 183025 184552 179599 186764 131478 132006 193708 185639 252812 318691 257294 377428 299001 208314 274023 301060 376330 276078 314447 219182 234527 236330 304358 0 0 0 0 0 0 37271 35563 38315 46240 30086 0 Ala-Asn 289573 235658 229150 204287 222330 259651 193491 254871 230867 198868 242105 234285 228123 245216 233707 217730 321040 255487 240901 202987 268734 252966 215857 328231 226402 198875 235270 199312 216041 175942 248652 242519 211475 206674 215724 230786 159615 212492 167294 192849 228588 261313 211880 271134 226368 213625 215032 274911 196575 219077 257224 193612 201643 199610 251931 307406 228902 6106 10084 7860 0 0 8146 235414 213205 199216 194714 196985 261915 Ala-Asn-Asp-Gly 355703 328108 236002 372344 401996 505334 262875 325518 292496 384519 330617 495098 279359 309390 339805 372958 418436 588311 263089 293610 367441 400368 407170 582995 285986 294729 618812 386466 696738 289073 284523 392646 680494 344632 614148 350355 337818 354745 677920 606912 665542 579884 381965 289820 295621 303084 627068 559548 398776 524972 374823 472763 373879 586604 288648 472347 503853 0 0 0 0 0 0 431481 429295 427643 399371 404438 411192 Ala-Asn-Gln-Ser 1063791 1081354 1346001 1146888 1106229 1155775 834349 819353 1454120 1203557 1371474 1257320 629814 907192 1375093 1143948 1182311 1223358 513867 558060 1051169 1087387 1160461 1172669 449206 453519 775996 846561 663723 821244 196697 229186 655981 640353 583603 687907 216967 274886 701558 704834 637146 692214 1186549 1186258 1049714 1476438 1090581 1124096 1176781 1270096 1348306 1015312 1257388 1082300 1065950 1154306 1166702 0 0 0 0 0 0 814461 915663 737409 845613 839199 892386 Ala-Asn-Gly-Ser 826165 1020201 869770 870703 978661 1249237 932324 1072374 784087 867028 765043 905294 814407 767635 1090517 728913 910590 877568 430198 410736 751099 810040 982432 818069 194472 246831 674020 590931 732152 759434 0 0 326836 376110 466418 534701 0 0 352547 366558 385716 676436 1075995 1057827 945949 688991 1023736 1078089 940700 1016019 926268 1073439 789953 1093473 978519 1028018 928127 0 0 0 0 0 0 731858 673886 688902 623287 632714 605979 Ala-Asp-Pro 209390 252010 181741 198111 208474 234927 193509 170383 231466 253956 203959 218455 211674 224556 210597 196245 186217 213480 190350 176936 253053 222892 189159 194940 288532 187918 248685 228270 183369 204247 169015 244216 159793 244419 212451 212125 202198 179339 235765 260605 190824 218590 199944 186016 198488 202835 184890 234458 180116 202915 191970 236460 177630 198829 195481 204908 227241 0 0 0 0 0 0 259610 194534 208578 218304 221402 210281 Ala-Asp-Ser 167796 168235 156302 180679 186788 181691 151207 178416 160016 227229 173461 236720 185043 173854 184707 200346 185708 221819 147025 164084 179778 216289 213151 210960 177275 150316 174785 174251 214507 159994 192861 213891 197186 177837 200346 228680 199933 184135 187149 192024 183815 196106 213172 156793 157513 176788 214350 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7334868 6294819 6966116 6696688 6598537 6622532 7041691 0 0 0 0 0 0 6126519 5756288 5239052 5086423 5301978 5136566 Ala-Glu-Ala-Ile 236148 295506 271515 278281 201040 269286 236278 287210 318325 367444 355540 391470 201889 267498 324587 320350 275988 290868 299834 203496 411043 312805 350741 289053 275532 336455 515939 436667 243099 239779 285575 245054 630901 599369 340941 371024 295237 278715 627778 732215 448862 389391 242131 251822 249528 267227 288822 282188 330139 247988 261841 277409 276180 257592 258934 261489 325973 0 0 0 0 0 0 310261 304497 264177 307823 293582 299457 Ala-Glu-Asn-Ile 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 118608 0 0 0 0 0 0 0 89904 100886 117789 132447 123024 150117 Ala-Glu-Asp-Ile 318215 285078 335208 283456 304727 342611 284518 305694 307256 363575 288270 350586 315761 311068 363189 312551 303046 383054 229075 190956 328887 411348 299764 283699 262061 235326 202325 311787 296835 244534 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355726 Arg-Glu-Glu-Phe 492169 454847 536560 554971 572055 461607 418224 379766 474032 650111 506008 557268 361744 367122 582098 615673 407153 576016 286730 254994 411529 504754 514216 529117 296510 287524 225282 204700 354152 312534 0 0 0 0 0 160993 0 0 0 0 0 0 461367 488790 387025 552177 535137 447827 486845 482533 578251 633470 587907 533023 509414 520524 591503 0 0 0 0 0 0 394133 414414 374135 370515 338181 355092 Arg-Glu-Glu-Thr 584224 559065 668317 589307 641939 654472 640983 614297 566528 605399 499919 570301 544590 591688 526624 565499 532733 620732 633134 495264 541531 648820 577546 551487 583829 537454 523496 436180 677537 564794 483198 521431 517349 424110 590605 522761 475998 474443 354402 468554 504740 525468 537125 603268 623490 608023 646230 645031 562317 588929 537329 581681 712377 771475 569877 622070 654963 0 0 0 0 0 0 655705 596468 561725 572741 574095 582642 Arg-Glu-Ile-Ser 573122 589025 483866 528406 548486 530481 462300 455311 605315 602455 529324 700069 468436 478848 555989 652189 600290 647703 423216 411443 500261 679128 605216 701058 481117 429430 401630 379246 471645 389426 371810 393113 404123 335194 430284 355425 345414 406651 423894 272575 471953 459389 504485 548726 457427 639387 490298 477064 512626 510103 659925 499208 554620 529769 498738 478927 739753 0 0 0 0 0 0 493884 507917 470311 527721 469023 535590 Arg-Leu-Lys-Asp 260365 291671 291110 326058 283289 319038 133462 146921 280981 306880 268100 319718 69130 74687 259218 280034 318459 343010 70496 59981 158263 213524 304128 309232 0 68544 195735 199141 300016 256055 0 0 65094 68181 169155 187688 0 0 60089 64182 154212 189184 303541 325919 269637 261486 340617 298552 316655 317806 279130 341921 325183 322641 357639 314838 291316 0 0 0 0 0 0 232752 282714 233728 233921 401699 208475 Arg-Leu-Ser-Tyr 412593 423513 357487 438570 393928 438001 364682 434470 334660 360385 351363 419808 316648 361002 346117 351428 348049 525659 319588 336543 371772 401895 374789 479325 362085 319635 355273 390693 460304 383772 358406 477798 308699 323027 356591 347717 343383 305186 350147 379833 400164 325166 450477 442486 365867 437048 434458 431467 407155 445917 485382 458521 310688 422382 389125 626631 478990 0 0 0 0 0 0 362874 428543 308111 384731 366296 394942 Arg-Met-Phe-Trp 941769 930143 960192 1082987 1229401 1245497 995551 1018584 986234 1131794 1157369 1257690 934516 1036812 894691 1199378 1205250 1326795 972827 864303 964651 1141444 1105408 1246421 869054 1258543 1243870 1030486 1204327 984640 1031846 1009177 1012263 1005487 1116451 1110446 1087399 1026295 1067860 1238043 1235316 1262028 945840 1083257 918151 888484 1095828 1158589 962313 1122634 1180192 1143439 1075730 1207192 1067270 1239180 1156580 0 0 0 0 0 0 1361934 1313596 1280530 1338686 1492866 1442896 Arg-Phe-Phe-Cys 287560 398656 339731 521548 625788 650111 279468 368471 358343 461429 668971 770843 242209 320563 350460 395533 547258 683826 273482 213844 297638 459414 563973 705621 276671 346520 513962 360799 523374 241571 296507 279756 326635 253044 436846 453424 221162 322968 259809 365637 522369 612735 390452 340120 252688 292591 510135 403072 435087 456685 502388 559048 512861 588899 565860 727399 620935 0 0 0 0 0 0 1460372 1591139 1410164 1400380 1451990 1407726 Arg-Pro-His-His 401791 364393 361813 433156 441739 407724 123933 140539 432080 483260 420853 507153 0 0 412525 457487 411606 496163 0 0 166430 257459 422509 550764 0 0 94378 74256 216449 245721 0 0 0 0 110337 99058 0 0 0 0 81433 68321 379931 398240 375174 470325 414425 433225 396189 402184 463906 378073 473109 411239 345633 466236 454274 0 0 0 0 0 0 213325 232210 252946 202338 233335 231370 Arg-Thr-Asp-Tyr 393891 240991 468232 459845 398626 457873 279470 219334 630606 587690 461036 619470 267134 244655 601018 597586 527579 637441 232871 203391 558188 583514 589170 646030 256980 249901 327316 295066 303410 247666 236273 214362 175698 216814 194547 218811 225304 218693 201959 227301 248571 285910 268280 294746 256472 610330 271998 227291 290432 300919 595878 252636 533242 253903 257423 240305 620016 0 0 0 0 0 0 385138 373936 382716 426506 362359 363046 Arg-Thr-Gln-Tyr 44398 53238 47445 23512 41033 33730 24764 47791 54667 52021 50050 57822 25260 35855 63602 22225 50749 58420 26873 31756 75176 73312 26889 30631 23647 31408 116658 78323 70191 38464 33124 28103 101195 59139 49133 45757 21517 23669 120769 118690 65331 55895 51550 27350 39657 68926 93285 68665 55871 78419 60374 74781 49797 84588 46020 57960 65842 0 0 0 0 0 0 64584 84732 86155 112463 91703 80327 Arg-Thr-Trp-Gln 449642 513924 410035 393518 472062 578355 478758 518335 374893 550044 441686 471363 452398 476296 506621 486791 562295 558781 585954 388946 503123 511041 517380 450992 482683 451726 394839 458365 594506 418803 506152 546570 455018 438032 475262 417463 506701 589724 485151 503027 489684 504712 383418 540490 404802 446978 428089 476917 488559 457986 547461 537350 478730 525311 432765 414998 570474 0 0 0 0 0 0 551009 590877 458842 454244 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122101 227923 152464 258817 208739 182800 130840 278723 179378 259389 207191 165349 138082 189773 300540 385178 267436 251799 195179 236612 285165 222161 283765 218477 227486 236970 270545 270673 271532 212990 245235 286081 0 0 0 0 0 0 223502 229557 216208 173699 173207 198973 Asn-Ile-Gln-Ile 8066761 8076099 7434959 7842987 9687617 8576725 9030525 9199023 7095244 7365209 7495100 8071100 9992157 8472554 6915697 7261913 7320486 7688507 8983627 8400432 7105587 7799764 7666673 7808707 9014125 8679984 9111714 7541897 9526512 8156487 5634531 6743819 7178391 6399463 7772272 8163694 5074578 5092382 6152038 5730215 8280854 8547530 8564348 8445810 8941566 7201314 9611772 9113144 7924489 9913529 8262188 9640681 7248697 9254658 7219725 9732557 8146279 0 0 0 0 0 0 7330725 7339645 7422068 7807665 7051619 8226139 Asn-Leu-Trp-Ser 523911 691274 556207 519583 541904 515683 518611 693005 480626 512157 595302 497811 565450 491328 497471 396993 599368 507084 485296 505424 429624 527387 621623 421105 605186 557229 655240 460737 562183 521996 568935 575075 580215 530562 528422 496224 534308 573192 490395 512411 521003 601102 622378 725693 536437 585571 543478 635659 523881 599220 497283 464908 492428 542670 456730 496787 443824 0 0 0 0 0 0 566483 548720 471736 462227 567463 486970 Asn-Lys-Asn-Pro 21424 16967 17075 16134 14042 12735 17569 22553 18165 17752 17499 15018 24021 21781 24395 14898 15397 15072 23588 19726 19434 19746 18203 12636 17216 20071 16051 15817 16939 13914 16539 17500 10750 14659 14274 14290 13911 15942 14515 12276 14957 11218 21692 20002 20530 17029 16156 20513 20815 16647 20538 12538 15560 16098 14090 13316 12603 0 0 0 0 0 0 71114 78799 103683 98399 88960 78604 Asn-Lys-Gly-Ser 563337 557851 557232 543117 555864 642285 543185 551320 660934 615891 688690 671459 599619 499294 654684 593903 638652 732547 502169 473633 644609 624512 635628 637313 489478 545689 487738 499606 550839 476190 430114 403105 411826 444910 434480 465264 280917 371843 416937 358327 450348 488705 580735 604279 543894 583174 595904 616357 563503 562599 674801 595500 631082 614836 566674 622081 589194 0 0 0 0 0 0 546980 505863 593865 500096 576025 526990 Asn-Met-Trp-His 271027 248212 240887 217431 224620 189472 286580 260723 242786 253506 222493 192358 293406 278898 237194 215557 242594 217981 280910 235344 223711 239120 226724 214256 290358 256336 199904 219144 203882 194460 262623 285885 166677 233794 169092 209808 279440 273027 196678 208649 191565 196016 239881 309871 242349 246677 187278 181616 220513 189602 253312 171690 201345 176682 221704 195985 180066 0 0 0 0 0 0 418670 435557 449754 440887 425587 393605 Asn-Thr-Gln-Pro 1075670 1028377 1105798 1042376 931901 1087930 1056197 1076258 887514 989272 1091952 993424 953207 1268302 995898 1040836 1039063 1091452 994867 982483 862264 1035753 1171625 1104683 922269 908517 829637 794450 1064683 908166 534700 546508 757527 606111 1027902 981515 448558 441997 565541 650227 963529 933969 1097846 1114309 1172382 999282 1086135 1142693 913923 1157935 1114170 1160769 989780 1103284 946587 1061729 988482 0 0 0 0 0 0 971291 893154 884673 813942 929310 931591 Asn-Trp-Val-His 400154 331935 356913 359814 402368 385455 516305 504021 341059 325089 447279 386543 675147 496457 271831 360076 326155 437026 774269 650355 396109 445734 328905 456065 628520 692622 518402 413303 490720 333356 633972 666312 653703 449871 476805 424917 758604 779793 603277 606202 615498 465924 460515 407839 390402 346932 471051 428591 425900 531171 305581 425025 497110 463354 392630 435438 453940 0 0 0 0 0 0 497947 418113 475093 490317 485098 468684 Asn-Trp-Val-Pro 530485 483942 481209 498765 429686 461211 405610 533603 473334 461075 360829 389050 462898 486598 443751 389325 421430 447714 515536 341597 415135 449516 397965 405503 318407 384581 452452 374333 507074 391631 207447 282133 308526 252960 441629 496169 163539 215062 256880 329509 480128 484076 508659 639983 459782 461699 587795 475596 488943 407160 443464 507623 559050 437940 592075 513794 432929 0 0 0 0 0 0 370006 415657 463297 427643 537852 469188 Asp-Asp-Asp-Pro 65104 75927 124643 81283 89030 107632 67051 89171 190316 161144 152042 166919 116736 111691 104381 63405 76198 74262 161730 145640 203684 100040 73662 72642 245641 213618 294773 283868 108104 90692 425115 353841 391153 477145 205414 259995 457741 374813 419773 433325 189815 229180 76705 103130 86197 99622 42270 48159 87739 52345 63898 59404 61002 49638 88111 51831 73184 0 0 0 0 0 0 177932 195993 218807 174110 198037 180865 Asp-Asp-His-His 366137 276206 398427 365816 387252 400893 357581 380954 464270 486579 377048 438168 291218 307448 426196 409164 404483 455604 272784 246931 409891 407606 393153 454788 239135 289528 251226 295444 331259 256543 145872 203474 108110 151051 230845 294594 179939 214078 129830 146457 166034 172897 313188 322189 326369 392525 452829 352215 356708 344883 521128 377562 439075 381533 394825 397937 496015 0 0 0 0 0 0 367425 328103 354961 306079 318653 314800 Asp-Cys-Cys-Ser 0 0 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360301 460262 426878 409920 416772 460689 593445 410231 492944 407320 474664 499561 558204 0 0 0 0 0 0 422366 482195 502748 418182 457921 549653 Asp-Glu-Ile-Phe 681207 626218 567753 633954 645579 732263 676265 651442 695618 723423 670302 734501 773806 853307 636871 711603 606832 708183 744648 697286 701739 765135 703549 713012 740766 815620 733944 708277 684964 625879 870615 738947 648054 661717 680300 645306 860406 810289 714251 746594 705222 745603 622224 725840 662773 602227 692411 599617 583759 653778 707837 658224 642857 666648 607591 684201 823525 0 0 0 0 0 0 763775 699818 663396 663048 715533 741766 Asp-Glu-Ile-Ser 1005680 827786 945427 987026 998560 1150070 867315 797915 1235927 1288545 1183622 1461918 640723 702723 1343777 1285794 1196894 1638655 768499 603307 1397106 1481880 1288449 1462945 696112 806858 866670 864588 902217 760513 814268 892153 753649 773245 729170 940183 665376 763123 807002 849229 874640 853089 765636 780729 778821 1363134 735033 729599 775288 738750 1538709 856167 1227034 848703 844490 821902 1539975 0 0 0 0 0 0 1103227 1010223 1184785 1031035 1009171 1231352 Asp-Glu-Ile-Thr 1991113 2023662 2182288 1812354 1634459 1742618 1715427 1890335 1947317 2022720 1740287 1689959 1627349 1693671 1854551 1938344 1858483 1550368 1580649 1567918 1747068 1905735 2000319 1840828 1243916 1317901 1530918 1720526 1807094 1435383 1025095 1253806 1295417 1384867 1485659 1230852 844519 1002646 1299809 1203973 1338782 1550850 2085892 2018582 1956951 1917865 2238892 2196470 1945209 2030982 1920412 1981384 1756121 1962485 1602924 1842041 1904750 0 0 0 0 0 0 1765694 1827944 1890170 1672883 1582919 1237068 Asp-Gly-Ser-His 199898 189693 491054 623032 564891 516312 971604 842136 749455 853616 915206 812153 1809207 1660894 1471898 327458 0 139844 2630936 2257520 856332 1366265 210732 0 2879938 2755557 1618925 996683 839297 304554 3378566 3312051 2463050 1300390 845811 451081 3982745 3417737 2176731 1905899 946221 1133136 0 0 0 0 394258 249761 0 368980 0 308300 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875295 939490 Asp-Leu-Leu-Asp 1629157 1421535 1460618 1587633 1467198 1473354 1610459 1611372 1636728 1569661 1614306 1601564 1496666 1537996 1605487 1549209 1576321 1566256 1567236 1485448 1671846 1701011 1539022 1528364 1510510 1547214 1488945 1432030 1484598 1364735 1496302 1541511 1493942 1471508 1461939 1491769 1680475 1696160 1392387 1531394 1641526 1451756 1512161 1578183 1431696 1638513 1351136 1571637 1338711 1458422 1599665 1437503 1596459 1563499 1384600 1450224 1515579 0 0 0 0 0 0 1578160 1433041 1443191 1477154 1629694 798000 Asp-Leu-Leu-Ser 2745256 2283127 2915741 2877293 2714948 3022708 2490735 2366356 3463284 3736629 3410619 3365711 2489938 2432163 3370002 3295122 3073716 3898709 2423402 2303478 3211516 3311926 3281396 3698948 2573032 2875621 2236628 2591002 2400556 2617107 1998993 2137931 2195805 2288111 2072791 2436129 1923405 2106446 2130694 2138944 1889755 2497986 2889862 2338838 2349683 3350398 2451585 2461184 2315136 2336917 3273903 2397608 3412344 2390382 2580737 2593104 3651379 0 0 0 0 0 0 2469439 2692116 2806695 2511478 2504391 3411934 Asp-Leu-Leu-Thr 262018 364816 284742 285056 299013 186815 294714 368336 249991 282674 230686 208595 359119 421151 237890 312167 287506 272071 344644 306245 230450 249117 296755 295911 315645 333786 330276 305311 265836 177284 401894 346117 319643 325934 267307 235059 409835 385952 426673 384316 277128 342164 363561 497465 310368 299367 312918 381399 288024 379959 280837 268697 268735 351473 258632 241415 204865 0 0 0 0 0 0 339777 290796 313408 357402 281869 321713 Asp-Leu-Lys-His 457801 517839 555191 505869 572688 488409 412960 549999 555158 485767 434844 581348 429365 476694 519542 538362 433033 568057 433941 438494 561905 533077 537765 523732 412951 339239 477407 422129 378307 380282 409588 361467 455571 391933 409091 350575 370928 332189 403800 327818 453342 425623 420703 447286 432280 594421 421128 464749 460527 478178 569466 521412 463953 605226 385373 524837 589723 0 0 0 0 0 0 530982 414081 444428 627787 523159 480061 Asp-Leu-Lys-Lys 138606 149596 247421 169518 193771 192461 212774 158649 246342 230188 191848 258202 116144 141000 264270 208093 227268 250334 134714 144694 238020 243787 215216 230310 152241 151524 161249 145401 136680 144031 112818 141705 116258 132495 147245 151431 115152 120182 93204 114726 171216 156946 145334 157763 132637 224171 125411 137962 163509 170529 239204 123740 253857 113254 131222 159088 293448 0 0 0 0 0 0 382449 365119 349759 333754 343544 380220 Asp-Leu-Lys-Thr 157035 125003 169327 160248 159895 176867 166379 125727 240640 194707 244442 246266 147962 175455 198491 179933 208436 255337 147459 147380 222092 215473 162404 219615 133111 145646 204967 151098 157880 175604 138446 158358 158023 177412 117544 132147 137036 149157 143437 136899 147889 151206 144052 150542 139231 212354 136211 141054 150274 195566 260115 152382 186066 128156 135524 154098 232911 0 0 0 0 0 0 225523 168379 218186 167962 144738 186188 Asp-Leu-Met-Thr 2628384 1902568 2658270 2315898 2499421 2506758 2074264 2662986 3030991 3358049 2269789 2762957 1314625 2425124 2820890 3083627 2643701 2693919 1341682 1954540 2139850 2348946 2593530 3574370 1479955 1395971 1682899 1908585 1660089 2393972 1188221 1219279 1467550 1986181 1519560 2075082 1337848 1707250 2136312 2049626 1815662 1853373 2812138 2394515 2315406 2820281 2798821 3422990 2878545 3438499 2722322 2550399 2557379 2501238 2744379 2113865 2437212 0 0 0 0 0 0 2408312 1914411 1971612 1836427 1672921 2071540 Asp-Leu-Ser-His 88809 107663 99670 102460 113958 139995 47353 41325 93012 103864 122883 90696 0 0 89551 102351 105671 117799 0 0 0 70587 108073 107327 0 0 0 0 74904 58935 0 0 0 0 0 0 0 0 0 0 0 0 132191 151193 151013 105673 148158 127373 121147 122226 138544 123339 110488 128748 110797 130147 117250 0 0 0 0 0 0 69797 58221 53308 52338 59958 74294 Asp-Leu-Thr-Thr 409631 478117 534110 407625 331806 465251 458281 423722 581228 441426 357422 380224 350849 397901 462266 410606 438679 370166 370119 309294 475823 468168 386404 378797 314040 358842 441431 348260 310627 305096 303152 315594 290653 336484 316789 343002 230080 275941 325932 355610 308630 329366 453288 446998 506513 459267 444800 432155 438188 423936 372804 314821 377916 438253 455549 356057 367436 0 0 0 0 0 0 433416 399396 426747 393023 325236 335549 Asp-Lys-Trp-Gln 360651 259773 314993 344900 337550 372303 256968 278367 478776 456897 378336 501853 222879 242398 427142 518302 405258 480349 208869 222223 412624 483264 386237 484391 247732 190462 212070 230008 221300 225682 112731 154347 107121 115051 168306 162809 124716 152442 112308 101505 152021 179111 301052 284388 262098 433826 295160 319423 244983 238429 479962 299769 437081 298919 237484 275519 536514 0 0 0 0 0 0 281903 291075 299219 306833 308329 329662 Asp-Lys-Tyr-Tyr 256746 257542 263506 267393 296310 328409 242329 183577 288387 272824 326659 346160 156389 199016 343583 357026 288503 311750 130335 218365 248874 269294 305993 296659 0 206808 154821 180421 195299 298668 0 0 152115 194813 166782 178166 0 0 0 212344 188692 218484 248046 285183 230159 388087 231764 277467 224057 217787 287160 244402 297381 261636 276274 292447 283057 0 0 0 0 0 0 219199 222845 270089 244647 200689 259230 Asp-Met-Phe-Val 244579 363576 341395 532180 616314 637327 266447 322156 340061 477559 407692 619730 298746 331338 426803 384773 531262 504218 297609 262244 372554 355570 479382 594346 316611 308595 492320 306992 553595 503016 291275 249015 293258 297230 369858 456160 186087 374217 308388 407099 352976 531304 329311 355389 265283 343936 412618 363235 473001 442487 557729 557173 530514 594788 749271 777917 665166 0 0 0 0 0 0 761026 937319 771556 714994 887916 704573 Asp-Met-Pro-His_1 239513 229633 147014 129355 116102 173270 252188 225352 151581 145477 123883 160306 227469 252564 159267 123832 113631 126840 237140 207999 190216 123206 125974 132926 316808 173503 202848 191906 140510 175634 226533 213247 230020 231132 174473 235627 250863 213897 250794 209224 184975 211265 209711 254265 245983 182571 124745 139892 163190 137473 101339 121709 125370 146732 165865 117463 153745 0 0 0 0 0 0 174454 179266 165565 172600 166623 192828 Asp-Met-Pro-His 239513 216339 249450 214316 144659 148393 252188 273619 166669 148844 139568 95702 227469 252564 214871 155749 107476 102242 242916 207999 118100 131146 125034 134502 316808 179303 93268 85994 85860 79604 226533 197852 91769 83265 84241 92178 247516 172850 108355 88892 0 86928 290244 305065 245983 239543 302138 267090 245311 224329 241351 209043 221109 236141 214004 175509 199849 0 0 0 0 0 0 108117 99115 63041 120349 180993 83598 Asp-Met-Thr-Ser 573175 547405 439792 445990 430842 406704 735288 557978 509966 406466 492898 283557 562375 526029 390384 405240 413699 305665 488528 371630 366813 354519 398857 398370 446680 280536 184843 281942 168294 483133 375477 296484 127230 279595 174107 470344 301533 278593 152462 140146 145916 220259 439663 707128 544461 459711 255702 242141 428655 288873 424600 289959 498253 188075 466656 218118 282074 0 0 0 0 0 0 370892 371813 357990 481366 444272 555480 Asp-Met-Thr-Thr 401526 350284 300860 281682 294958 359325 431367 395918 316307 325058 270262 218254 480853 385633 342903 250921 248232 199395 487820 389245 256706 228286 288471 224833 423352 328304 115370 214012 175572 260633 419833 306889 131141 237592 136202 260533 388586 332068 141803 127378 137836 195767 366282 605308 451694 350957 122831 172722 334638 213368 338236 165124 235246 168697 353959 158651 215560 0 0 0 0 0 0 488506 260996 261631 318508 325858 346296 Asp-Phe-Thr-Thr 888331 890040 878647 805092 960272 841885 881749 792462 827299 815374 968546 965587 645173 827499 862017 813225 868733 1096972 663522 589112 580243 927185 794742 872782 499505 576954 439279 602870 750597 757793 345348 341039 421319 482256 738265 682752 391346 296329 314553 368148 617453 659837 878506 1102459 934369 843989 785828 981565 919727 929385 951727 847010 851054 840627 945834 963987 1025748 0 0 0 0 0 0 642136 743004 598935 729999 692480 806287 Asp-Pro-Pro-Ser 260196 352620 347705 410272 339559 317219 237999 332518 382366 310186 356337 298357 351825 348599 267691 320319 322480 338684 274589 275780 375755 415227 313186 337197 260345 436771 346253 364644 368657 455372 321504 360571 336942 336371 411993 591415 288743 367066 342918 437631 496494 362166 295192 414695 275714 351404 263356 316283 390668 293013 346814 279863 334085 269972 429156 288192 412537 0 0 0 0 0 0 316494 310174 317208 333532 399221 416237 Asp-Thr-Thr-Asp 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 142771 135487 135540 149808 152653 161747 Asp-Thr-Thr-Val 335949 277398 286833 262491 300392 319207 294055 348114 295102 284692 223469 356170 268004 268451 293988 336506 296666 280541 295963 255990 284361 316874 316103 337039 265049 275256 278282 271999 309496 317621 239811 248900 306997 281681 280631 225006 248525 269667 330287 281791 310763 284576 281797 297379 274694 288402 264392 380488 313625 297851 288547 285594 251394 282061 298949 359003 404951 0 0 0 0 0 0 267385 239736 298820 378382 294942 326478 Asp-Tyr-Tyr 309333 380329 361876 356209 265632 319816 384969 333904 362692 318474 348856 393360 325719 351313 390490 296323 290623 398976 313021 327038 367054 348954 370985 425539 328602 406707 376352 347074 350954 281576 329800 377202 353133 296208 348710 399685 349710 357028 339311 388933 347487 320928 321934 349205 384623 327961 325061 429380 322936 304731 399517 296218 375213 283860 331971 76897 339448 0 0 0 0 0 0 282515 323135 344792 347180 392040 323376 Asp-Tyr-Tyr-His 116421 100214 77750 26537 28429 30500 111846 83287 58650 40272 31007 35958 139551 85398 69216 40081 30248 32362 153414 130172 64501 34363 26559 36425 164747 120467 47539 45688 25580 46361 157757 144106 74072 44545 30267 50271 152538 100399 65882 35674 28410 28716 89297 136489 127105 77216 52468 67274 41503 34490 34079 26740 25411 23672 39431 37217 35841 0 0 0 0 0 0 174171 103358 55951 32165 34188 50574 Asp-Val-Asp-Pro 600835 792108 740911 697020 839150 952748 539176 658733 788513 687021 825033 844965 507200 597308 810874 605914 768342 799657 591969 596020 859155 823899 771503 1068477 693759 640570 816148 693422 770640 831601 654555 685527 915798 871995 814958 690663 677564 694538 874489 773974 895966 799596 726340 642783 641100 688298 806015 809289 676802 866084 744348 856205 770311 768424 806666 743729 937614 0 0 0 0 0 0 763148 606928 779748 668848 778770 893476 Asp-Val-Gly-Pro 407070 357989 449835 464904 417918 468446 345357 376188 544028 497329 496060 522582 329413 335384 534349 482238 550382 527007 287187 269275 543683 512890 457308 543954 267038 322516 323826 437403 349540 384930 236298 268961 297096 343977 346536 386637 226127 247536 264049 333389 321410 347586 366475 381312 387308 528303 336467 328412 371336 397724 553861 383787 456649 374545 352048 323877 542369 0 0 0 0 0 0 476334 387660 430477 392280 406344 356049 Asp-Val-Pro-His 238630 167280 159381 190261 213552 187498 181309 206557 159607 210170 181519 216718 209041 190301 164797 204019 226109 209085 167020 135325 145053 220851 216456 195162 174323 185652 155369 135556 179435 108541 147942 171400 126065 143094 154042 108735 131600 132478 100415 161675 185740 126893 192629 265686 163657 163069 215966 203882 189512 201870 232064 179932 202405 211432 152335 204751 198313 0 0 0 0 0 0 172210 210850 183615 161285 174602 173292 Benzidine 360841 339627 314833 293516 400446 321491 360364 390591 273194 271262 305361 258600 351438 384726 237633 259989 273269 200094 329340 336844 287242 225352 327650 222328 378354 401107 277040 317692 217433 381493 355812 406851 252998 371841 201427 294081 409842 442618 242364 245530 265036 216910 331143 394538 442821 286566 237535 225343 283996 253305 244696 198954 248915 207056 316374 221612 250013 0 0 0 0 0 0 303501 306571 336275 336176 349109 335892 Berberastine 85374 121306 98954 93308 92088 109424 0 81693 82136 99869 91887 82541 0 0 61395 69842 77989 69748 0 64464 0 52549 66655 81745 0 62847 53868 50501 77444 86639 0 0 57681 0 68968 87896 0 0 0 62600 79809 65084 135686 159660 91730 100693 112286 118973 124767 128165 116466 127719 88624 113672 126138 106911 85436 0 0 0 0 0 0 120636 120944 163564 144648 145364 142246 Bis-D-fructose 2',1:2,1'-dianhydride 2327968 2509583 2287336 2078109 2105262 2152818 2223332 2298517 2312945 1963583 1936292 2404095 2235092 2264999 2301405 1884177 1966072 2343115 2163461 2242664 2551090 1909065 1961259 2311259 2216155 2464210 2313734 2046024 2078112 1935891 2492158 2374532 2442089 2127091 2011527 2244550 2375085 2502930 2315114 2174392 2155084 2122340 2263089 2295667 2383399 2246698 2133169 2221502 2008329 2159148 2060277 2024386 1733784 2189387 2066799 2311194 2343475 0 0 0 0 0 0 2361723 2227567 2331182 2354097 2164953 2098280 Boc-Asn 408994 350983 332864 335763 360778 333068 440208 368354 341149 384990 413871 285925 400230 296555 423069 337757 311339 322712 405075 297114 432711 377943 324497 273652 380943 370395 310546 305511 358139 361840 447765 317855 329605 373207 263485 363326 421797 271178 304397 243857 284098 351058 382552 432446 409539 399644 312438 309277 263758 312176 356033 363615 336781 284509 317588 246739 277109 0 0 0 0 0 0 352653 404040 340913 326614 394661 383524 Camoensine 6458960 7986678 9185630 8218806 3675815 5496850 7692486 7293799 8690725 9548864 0 0 6611449 7569161 8721866 8260158 7670564 5025240 6668479 6487287 9113136 8711762 6522627 4956246 6721748 8147506 7361511 9205988 6018024 0 6503464 7497229 7175039 9567538 5659016 0 7353175 7221359 6284426 0 5321007 5349070 7418260 7203450 7640532 8602931 7162167 6396008 9445797 7984014 9522387 5442923 5066818 5611697 0 4415871 5204335 0 0 0 0 0 0 7308858 7782110 7604020 10200000 0 0 Cantleyine 537102 559406 0 0 732589 0 598973 914451 412016 0 0 0 721772 816428 733977 0 476801 0 658046 854523 1020093 677658 0 572508 867963 1728056 720889 1122481 1654062 1409914 1531455 1298867 1113775 1320115 1103691 1132221 1953351 2219704 1194596 1446387 1331021 1758440 0 0 400883 0 0 0 474517 449581 0 0 0 309808 0 0 0 0 0 0 0 0 0 512337 906428 911980 1262688 893060 1150296 Cardiospermin 207650 282929 255057 197735 183191 212771 265268 315780 279603 218409 218387 201908 204947 269064 247527 186883 231142 178837 252532 225328 285164 203882 185355 173745 211738 271902 154992 247938 97476 198344 203974 313665 150911 261963 107479 305833 218959 245776 145634 191118 149993 195957 199259 245093 278541 279850 0 84218 201440 107660 202922 129370 243461 87645 256786 111287 167134 0 0 0 0 0 0 305346 244292 264069 241428 225157 211855 Celloheptaose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84894 0 0 0 0 0 111565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183127 174150 191641 187483 140842 175679 Cellohexaose 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 217377 244053 217090 234798 214686 224325 cis-Aconitate 725206 794709 938780 966738 1072421 963228 1868974 2192746 1118913 1148561 1098854 916577 2414514 2529404 1729595 908294 774528 507243 2447874 2042794 1948396 1901492 1875187 1259271 1884910 1806587 1421702 1069025 1274870 1021446 1417573 1648939 1349267 1265580 1192632 1143625 2063688 1921729 2012401 1831867 1752767 1553780 181715 234075 220927 174104 207641 200550 185368 223326 182272 224827 189876 203289 186634 239202 168116 23004 45103 27467 0 0 0 9520028 10400000 9481393 9417362 9089449 9366333 Clavaminic acid 225200 206325 197377 211189 216477 230054 196471 195169 190145 195926 186537 202919 189138 176979 214992 222112 214681 204577 190727 181606 220257 187565 179587 227470 198433 177938 165947 177840 189035 171819 207409 209583 236318 174408 159655 160167 191856 186869 242271 210081 190762 165951 219112 320175 203995 226989 216080 172403 206720 192653 192410 231484 193482 162211 197835 215051 190550 0 8155 7714 0 8297 8793 184261 194102 216380 210487 213401 169572 Clavulanic acid 106561 117640 130675 135144 151614 120368 99532 144885 164267 127409 122530 136358 137097 141390 137840 134851 138495 149766 100750 98261 126210 148723 131423 136325 150873 109390 105405 148182 112740 114457 126389 127852 110806 120903 148412 111278 110114 114559 104539 110292 103121 121933 128221 121021 117698 142645 124807 103611 141165 111649 117738 126337 124381 129425 124075 143016 135727 0 0 0 0 0 0 128731 129304 147646 120807 125396 137238 Convoline 339411 270329 286549 310614 328857 282401 286494 267779 331951 324653 375899 331051 199508 269659 259688 281963 316328 345847 264227 201670 255457 297692 282720 330717 282000 301180 256875 228162 288709 334796 306594 305900 241658 246632 218526 376108 286657 276912 280528 307718 327917 337708 300001 324361 305868 394491 264174 293448 257175 287971 323979 287878 287790 274869 284052 323389 339119 0 0 10445 0 0 0 337526 250471 300207 338935 305692 357912 Cyanazine 475366 433135 0 0 381095 0 603458 490836 0 0 0 0 726640 696729 0 0 0 0 814606 718107 0 0 0 0 867157 720655 0 400270 0 0 918455 865998 0 328612 0 454205 1114433 1019065 0 0 0 0 390094 897895 759653 0 0 0 360575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396085 654861 526178 505087 881402 604265 Cys-Cys-Gln-Pro 120263 129797 171688 215528 194557 244331 0 71556 131776 159829 165493 184467 0 0 123866 135433 134939 159111 0 0 57891 106769 130685 169693 0 0 0 0 56678 77449 0 0 0 0 0 0 0 0 0 0 0 0 169453 145532 143380 188527 194689 193344 199108 181070 204339 212992 240339 220366 230270 234544 246429 0 0 0 0 0 0 124479 112215 133178 108323 116144 119905 Cys-His-His-His 275386 256465 198173 161270 157447 182412 293692 234073 197475 259291 176184 187470 294820 221105 310939 203953 174729 207048 203379 196287 254189 232501 199616 250791 246603 226495 257114 0 209512 160382 229136 0 0 0 0 0 0 0 0 0 0 0 272718 297094 248026 238893 228055 170038 242517 200969 194048 206784 133623 170991 178401 169816 168924 0 0 0 0 0 0 0 0 0 0 0 0 Cys-Met-Gly-Ser 433846 612410 723360 480487 636889 342767 808171 771649 533463 440526 539617 328054 799351 793557 543331 534615 544101 282499 853102 852342 591076 505354 371857 392217 887543 832367 427835 654365 402025 575627 874003 799184 357960 673251 322083 793575 920882 957518 398726 450131 440989 426846 493939 946071 744645 591261 331082 345659 479591 278217 380109 232771 432979 323084 643930 328991 341734 0 0 0 0 0 0 520796 577991 670302 567756 575306 685892 Cys-Met-Thr-Ser 309066 326023 255817 281872 290030 330875 297745 268357 269759 314924 333497 316617 269261 329590 235719 273972 274011 285990 213563 240089 192595 286249 266743 342756 248825 313865 242194 262173 274860 262003 117482 140361 214705 170341 312594 253899 143425 176563 151525 208614 215655 271162 285777 356642 384572 281790 363548 326697 330277 328505 297148 289691 276814 297899 229576 305515 287790 0 0 0 0 0 0 283125 289597 253770 270662 221336 206395 Cystathionine 0 0 0 0 0 0 0 92368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103213 138895 0 0 0 0 0 87709 0 0 0 0 0 89160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169533 180844 185919 167761 169755 175528 Cys-Trp-Cys-Gly 86990 136158 126274 115170 103196 94833 104842 138950 155275 104369 95951 138699 96377 109965 153852 143785 105775 116900 94231 136629 137247 112642 123885 122128 85483 122065 124363 128093 136507 116190 94233 130176 145425 142124 128401 163669 116066 119502 131907 173116 146367 123814 115670 79039 88504 145988 97872 80927 123802 103698 97927 97208 112072 128300 143810 112867 103957 0 0 0 0 0 0 170741 186275 134563 113300 118568 134109 D-Arabinonate 10800000 10900000 9688013 8653381 9292795 9114190 11600000 11300000 9427072 8053632 8609531 8210543 12400000 11300000 9007495 7715553 7966128 8028099 13100000 11200000 8791153 8045900 8332335 8092147 13200000 11700000 8546420 9006804 8609037 8717780 13800000 12400000 8189089 9686342 7747380 11000000 13500000 12200000 9628606 9140448 9321181 9350537 10500000 12900000 10800000 9183456 8544819 8524484 9060541 8277511 7694296 7957487 7862654 7949360 10200000 8012944 7849010 0 0 0 0 0 0 10500000 10600000 9996969 10100000 9729639 10200000 decanamide 101955 121799 114020 139889 128240 136022 131439 122132 131993 163761 133472 149531 111640 114304 120662 151756 167491 187921 116223 102882 154105 146746 152668 143653 108088 114471 124728 140669 101214 139724 120287 117560 123010 128517 153612 145931 183915 137012 106251 170464 197484 129245 137721 102451 117281 134979 130121 124193 96382 93313 155952 115278 142682 101710 133863 159542 128960 0 0 0 0 0 0 106209 166286 129809 123529 157941 179169 Deoxyguanidinoproclavaminic acid 684591 718362 826464 879378 756619 611698 716482 800072 812993 641414 718082 654620 796594 878290 743085 504347 573161 666331 628345 706660 805105 679568 657739 719576 732559 815100 639323 848104 670090 691566 789107 811509 674206 884148 623124 831859 886196 898395 875845 844965 667303 866563 747581 866384 710647 709162 637728 722708 907732 699369 840762 695923 612679 672858 756965 613920 610847 0 0 0 0 0 0 860036 736756 986056 771770 699461 781745 D-Glucosamine 128260 166122 145630 149510 176030 154698 137188 144710 152636 141530 121913 153374 148711 159410 157805 148471 167952 122049 118949 110333 129550 154068 161801 192004 142488 144858 170903 199355 153673 136409 156205 131493 153337 100552 125372 185325 149485 178374 124070 159820 162105 122162 150755 138972 130577 150889 126006 129321 167568 125574 149634 135528 144216 150657 152503 145143 155099 0 0 0 0 0 0 253659 181635 171307 195753 193886 183370 D-Glucose 6-phosphate 111882 97957 106555 109175 105128 124353 117743 114386 138520 119066 139511 139649 137555 145475 110230 111323 83491 72109 145788 172155 317127 299016 96651 106245 173894 201500 503573 452939 278931 245769 182547 195354 444624 452848 184280 294548 165497 169250 384405 472839 289110 341221 95883 81898 90770 0 79970 100964 56036 92485 74390 74280 71064 79984 78083 72544 91882 0 0 0 0 0 0 445705 434316 409017 407088 416042 384938 D-Glucuronate 175583 202370 194284 215340 273271 250539 178214 181319 202093 223261 210822 256142 162341 214796 215156 236877 196871 202017 157865 167530 236903 242413 238607 230115 143615 188013 183678 217730 219915 225988 131835 155776 202387 221248 166245 252750 160660 202686 208766 172086 169117 202322 217064 162659 218517 198373 184482 174427 201614 214251 206361 181156 201805 165011 276838 247129 167860 0 0 0 0 0 0 2644318 2950865 2959837 2793195 3076021 2653761 D-Phe-Pro-Arg-CH2Cl 628586 614819 496057 584828 642279 443121 487907 541246 463954 567050 602380 532259 486253 440109 515268 539768 543036 644420 414226 429624 398469 416421 533543 506133 332180 351654 449282 314311 593002 372734 218310 272959 340392 231048 569818 468081 157186 175770 290011 358066 513541 503989 538648 558402 527015 567439 665364 654069 573476 635775 519648 682732 491048 592235 514244 596636 623494 0 0 0 0 0 0 505486 496068 430130 474517 402319 372685 D-Ribose 5-phosphate 0 0 422968 397835 462529 359590 110453 112680 669099 693532 704799 704224 279937 234881 315899 126786 123961 138706 388012 382931 1165850 868668 99867 0 682813 744231 1893675 1925188 667817 464658 824898 971410 2326423 2507445 490570 663836 884458 1024678 2722930 2902362 1071344 1198837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51405 0 0 0 0 0 0 920576 897415 871970 726942 727924 752372 D-Sedoheptulose 7-phosphate 55717 89756 140587 159426 204392 158963 79859 104515 256080 223259 250464 265653 94361 109719 194710 94696 0 64976 109011 124347 313968 351139 80246 76200 0 237014 465672 412832 272049 251953 211843 284492 426344 398979 283221 277323 0 457229 317601 489605 226726 343286 56136 0 0 0 0 0 0 0 47651 65924 0 60210 47106 55178 0 0 0 0 0 0 0 245185 221172 197888 184077 241658 243044 D-Xylonate 3451171 3341016 3410199 3635180 3407686 3169247 3438389 3460543 3502410 3362230 3507916 3265536 3369273 3294698 3253696 3416888 3335433 3177453 3480128 3518002 3313642 3220529 3331061 3283354 3510669 3513031 3374558 3607311 3243733 3347660 3611586 3464767 3563305 3997856 3402173 3317368 3638739 3624937 3560078 3786498 3309955 3268550 3116513 3597800 3452227 3661771 3094582 3115983 3439512 3564212 3551522 3556352 3901913 3352039 3324597 3304821 3390497 0 0 0 0 0 0 3769932 3417850 3472319 3389057 3753439 3589880 Elastin 207715 296314 212658 197068 202999 204072 194596 217480 172420 183824 175962 216826 230734 277396 236685 221330 176474 210959 186095 165949 178285 226147 188337 229253 180624 195614 222390 235348 183411 189240 128500 175966 172630 128256 197978 183959 136202 150834 106758 139375 153793 159922 223549 229171 190800 218933 226969 252123 217029 242739 247821 175494 183560 184470 269280 215366 195873 0 0 0 0 0 0 197649 163538 235296 178831 174709 171558 Ethanolamine phosphate 165575 155067 130583 116435 137023 132844 356600 385190 127889 168411 128025 135790 454778 472374 179851 130411 129624 113812 546447 452902 509663 606998 160906 138878 598803 608769 819759 867070 850975 801595 725360 621821 918923 829407 2564515 3304195 608203 676085 1096060 862368 2613614 2838574 130268 157224 130141 117024 135606 129521 134907 116119 126982 116443 124533 123445 137221 117744 104494 0 0 0 0 0 0 660631 604541 645666 523033 558978 562425 FA (13:1) tridecenoic acid 64791 52703 70354 63474 0 47296 103443 101315 84199 81047 65888 84273 149191 156402 66303 44373 66069 57125 289214 199271 184073 137854 62791 56430 413509 323923 330062 258237 206039 154366 667875 610850 502739 493263 296828 298465 742387 698252 559000 480661 256352 208216 72337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224954 226063 279681 243226 241387 266449 FA (14:1) tetradecenoic acid 164575 101181 182777 126881 117034 137219 189109 128970 151490 107638 140504 228824 160046 174274 73717 88181 76841 267269 113239 163461 287582 134673 73047 158438 217232 119018 346846 331527 301939 216230 683680 310004 638235 358268 474235 618981 644934 506335 559710 372334 254714 232022 284135 167685 124257 137897 97355 116259 80522 110858 69626 93877 67713 94495 115675 110163 136135 0 0 12658 0 10612 11164 229230 213856 220742 216218 197739 258631 formycin A 491386 319240 277219 339043 276155 445734 298501 300102 278406 246545 354094 347039 332634 311448 306003 301852 347091 338202 302448 274193 314606 317750 332283 405939 292384 291343 399928 315200 363732 258127 366667 249372 377739 251506 389042 274692 237645 240390 427079 270781 364161 333606 351798 399120 355107 351069 301084 389444 374742 410587 386163 338063 325224 406901 376886 369986 356951 0 0 0 0 0 0 287865 330651 323716 343224 295698 356863 furaneol glucopyranoside 351764 357554 546629 453384 396035 440720 264645 389300 473770 370708 332706 427169 291115 458659 471795 293100 340590 387276 281899 374696 438244 425099 364984 406885 290690 268723 294285 397565 237017 376100 310377 446912 269456 494702 299165 486196 227899 333592 316896 405682 355608 298385 419097 312118 322548 496854 319140 353865 393999 391234 388194 331158 359155 289829 497499 339787 507554 0 0 0 0 0 0 362733 429837 363863 345533 288313 380196 gamma-Glutamyl-beta-cyanoalanine 548594 571299 634023 606687 580968 555331 669300 569814 606493 577927 560532 594666 494504 688030 712659 529213 531181 587075 462480 515487 764893 590046 496362 615405 596689 619416 555439 659955 566135 652221 490030 635597 705812 671357 548103 666539 552606 551022 573219 645556 550060 633541 610099 549699 470376 748529 582193 657567 639561 667711 588121 598701 607346 537354 626342 616179 570204 0 0 0 0 0 0 531775 555150 530917 597811 602612 548479 gamma-glutamyl-p-nitroanilide 0 0 0 0 0 0 0 0 0 0 0 0 173995 179816 0 0 0 0 317098 276590 148035 0 0 0 540401 440136 329876 221618 150684 0 1152211 1069241 677069 533458 313524 271450 1538476 1447485 887147 925838 330679 518903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326584 338930 456539 311606 300734 350253 Gentioflavine 711090 870975 820236 712507 711236 1136153 920478 1325500 854471 808896 781799 1109964 882104 813151 738044 999595 1096316 939978 686775 841933 876292 1003306 1345490 896975 772204 958678 691037 730432 821938 1042472 745804 836814 731275 1216258 994612 1841428 1202308 1397404 798833 1356473 1227299 1162453 895057 684012 736961 688924 807905 614316 850632 591200 879520 524299 645970 715078 1534960 886199 1291675 16320 12176 13369 0 21052 0 637516 862333 1068912 814116 830374 1196674 Gln-Gln-Pro-Pro 446586 291874 345752 401237 440186 455873 320278 306370 457023 446712 392272 617704 278829 325437 547444 469551 540602 557828 269097 237472 632392 553869 490432 655268 325947 388484 261559 306806 326586 291964 294039 237136 227422 288349 203033 305197 216799 166012 265557 163366 251801 340594 197888 283915 342984 565293 235761 247107 320196 296761 672164 295055 533684 331516 262178 333465 555476 0 0 0 0 0 0 373091 308577 418091 416750 344960 407079 Gln-Ile-Gln-Ile 3257297 3559616 2712388 2574618 3202039 2863211 2868350 3945918 3451355 2955444 3110520 2812009 3397494 4191763 2419412 2668733 2535363 2786605 3551821 3176459 2671289 2579253 2335289 2803739 3404104 4117465 3510127 3984951 3948928 2680466 2845435 3411807 3606908 3441022 3734149 3022506 2396681 2675854 3224904 2941475 3986651 3126814 2906612 3562028 3185794 3315554 3740196 3823207 2490249 2955125 2788655 3249640 2794765 3202369 2655794 3184475 2919027 0 0 0 0 0 0 3730141 3297600 3277088 3228415 3051604 3727588 Gln-Ile-Ile-Tyr 1380243 1036941 1409507 1323704 1497587 1374167 1150088 1091983 1981457 1832997 1409800 1659929 1244115 1166389 1684741 1639131 1360608 1943891 1135404 969545 1578089 1697640 1528781 1933362 1067513 1185329 1017201 1096782 938012 1079214 1125447 989144 677031 849661 964838 909357 668526 812800 783570 855166 876723 762547 1040015 1133874 1064874 1744703 1083076 1048434 1051268 1079347 1897778 1012711 1829577 967084 1047231 1002326 2073725 0 0 0 0 0 0 1293226 1154928 1137827 1175660 1464743 1645018 Gln-KPA 559908 563336 484393 485261 555012 484392 608849 594875 436596 486550 521983 572083 621745 492854 561069 531127 563020 521037 521186 497933 549890 577092 606384 529512 640356 477041 510616 481226 619572 496090 499934 490837 420263 500878 507343 550727 465469 484118 437597 419838 565513 439563 521662 586130 668553 583114 558618 518891 556540 448793 536139 430494 527267 498646 500752 565497 598844 0 0 0 0 0 0 604578 543253 543592 590447 554630 574078 Gln-Leu-Met-Gln 1733619 1599234 1884363 1640873 1731385 1790240 1611004 1828500 1607676 1606618 1513173 1866237 1718104 1803326 1472170 1898701 1581357 2046463 1553435 1521036 1546246 1461967 1966690 1611489 1317011 1756725 2125675 1334857 2233149 1961961 911687 1487612 1615495 1462982 2023685 1616064 806394 1194679 1290345 1647835 1915651 1774497 2381571 1111000 1865325 1324525 2669442 2252792 588827 2007287 1891326 2017105 1711447 2031130 1375372 1953237 1473330 0 0 0 0 0 0 1635921 1593175 1683045 1496424 1757766 1545748 Gln-Lys-Pro-Pro 5425328 5273543 5321006 5719771 4938155 5312404 2085025 2133979 5361583 5726443 5292258 5596916 611716 745788 5741416 5255943 5686874 5563960 302050 391190 2943795 4171436 4913014 5727033 134946 158621 1483260 1630749 3453487 3192967 0 0 346977 431100 1940407 2036702 0 0 174559 367477 1654468 1513503 5051787 5660059 5039722 5625538 5620816 4944828 4875545 4730723 6372998 4473030 5303280 4916058 4486076 5022322 5677083 0 0 0 0 0 0 3412261 3297714 3058493 3137541 3238712 3225796 Gln-Phe-Phe-Tyr 243009 235368 212859 259261 278661 300626 238727 243482 225567 321782 279564 270023 268759 246579 257645 327402 271295 385693 231339 253056 209471 265333 259477 298029 275082 313080 239117 261642 287123 214575 245642 237624 231436 180277 330617 226038 210343 221000 291449 197998 374238 283665 260091 257689 245702 222379 315250 271733 282037 274559 309024 240125 267970 268016 206107 260839 268916 0 0 0 0 0 0 136725 115239 164610 133971 116730 141416 Gln-Pro 277093 341877 378120 348695 312359 321383 319250 313654 371431 339115 312908 338058 287064 317668 350734 277968 356943 361302 272453 337037 400191 390368 329622 354952 331182 318005 294595 353456 284846 325771 283557 317042 212517 332063 296862 403334 231362 310305 315154 260740 245169 333354 301719 348165 405522 318934 275716 312683 312111 260601 315343 291941 266716 276668 360251 267774 345834 0 0 0 0 0 0 329195 313300 297575 362025 404362 305610 Glu-Ala-Ala 310775 413001 377274 300155 329437 278584 295111 366527 279551 200416 334025 292345 349169 344114 332091 299803 329292 313958 365129 320157 329478 309244 321464 250572 398769 328663 373044 294840 599412 348109 355211 365198 350765 351820 376029 376682 401124 398147 409536 358052 312839 338498 299335 407105 249378 276041 370840 330007 409943 343546 304972 319687 302638 282329 304305 319895 304534 0 0 0 0 0 0 335864 393456 340582 356335 300044 421039 Glu-Ala-Asp 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133033 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 178407 0 0 0 0 0 0 0 0 0 423261 480683 463364 520948 479630 477585 Glu-Ala-Gln-Gln 94288 57550 0 0 0 0 114181 72476 0 0 0 0 163463 108609 29352 0 0 0 173748 121989 53716 32521 0 0 188926 129249 61811 45492 19425 31054 163302 139418 85995 52457 38359 40408 172657 106931 58477 28768 20756 30851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130046 81602 36719 23378 26083 43470 Glu-Ala-Gly-His 868218 950030 838281 832114 831454 839470 874058 920902 942632 999000 785156 858504 980531 1058442 837161 582966 1104850 1054190 929071 840197 899868 998490 839259 927368 897565 955105 779208 637661 853332 724764 820407 741064 694464 445649 677819 701182 674227 757773 515019 468660 702417 663914 1022423 954074 855720 910901 827745 753313 849915 665616 799986 932942 726798 908490 726484 698094 773837 0 0 0 0 0 0 887699 869574 736720 1069670 764309 768423 Glu-Ala-Thr 0 0 0 0 0 0 0 0 0 0 0 0 138375 154704 0 0 0 0 211532 244748 392922 386607 0 0 368364 333788 694676 558884 581903 511264 745529 568171 1010500 897107 348032 495159 482046 555767 1305621 1097228 398638 599499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077737 1085508 1061750 1086969 1093450 1069039 Glu-Ala-Tyr 3436972 3146252 3029562 2914506 2794468 3141195 2772281 3093507 3348968 2957006 2875914 2924015 3129110 2997907 3191308 2832158 2778860 2706337 2685130 2695028 2887592 2779273 2697571 2644462 2508403 2398189 2169034 1950752 2025175 1599047 1658757 1733806 1533389 1403818 2182565 1964880 1080771 1109368 1224758 1582004 2190121 2037781 3135349 3737000 3079221 3215361 3080886 3015868 2788065 3101467 3148137 2512648 2813310 2706703 2536265 2680540 2907386 0 0 0 0 0 0 2806910 2623056 2343351 2499783 2347724 2089074 Glu-Asp-Ile 767641 704999 723947 723506 677190 695675 687531 824674 740839 757105 771677 768490 808389 739401 718284 688356 733064 788103 743050 642748 769868 804858 735412 802022 832469 816370 728897 648182 714698 625408 854020 797040 694203 808241 651904 762282 807550 753477 781264 702800 705015 689515 816638 866745 668109 723930 618227 801049 662561 669374 833424 679236 619128 704725 770822 693589 677055 0 0 0 0 0 0 860790 696307 780315 761487 758119 664820 Glu-Asp-Met 113485 96745 78084 131834 132731 128135 89907 135745 77234 112467 117512 120601 142460 108938 74856 120873 97871 124788 120260 120831 119313 130993 119463 109819 156174 119474 161454 128089 144797 81046 153239 149325 137480 129626 131612 118745 126975 158693 174441 232636 179862 138301 123147 124033 140697 89946 131476 154647 101642 114222 110331 113918 99319 142079 106397 109644 90107 0 0 0 0 0 0 177572 146277 151635 135500 152982 152616 Glu-Asp-Pro-Tyr 458110 534909 604115 581956 577421 669220 483316 539048 485254 577670 682678 563938 564887 384235 627763 548719 563306 533120 319399 417337 768378 569703 488815 661607 419773 396462 466366 517259 475639 561175 389920 420731 495196 674175 475435 714589 430228 415606 436988 513594 563277 603353 552307 543488 522573 492624 633449 480069 534922 549346 607157 470336 516346 500371 572125 561556 552342 0 0 0 0 0 0 505327 421866 502449 552379 480965 577375 Glu-Asp-Trp 3703721 2559071 1659739 1280739 1227438 1245642 3570552 2693671 1100363 1194763 1180181 1180547 3235473 2679255 1412120 1179676 1203992 1320616 2705636 2449425 1056098 1344312 1254573 1286693 3026883 1401163 952335 901439 1400307 1214978 1989677 2016195 702784 891740 1050262 1167157 2670002 1587174 711049 819641 1241176 1180409 2380310 3719870 2891669 2219582 1667189 2146970 1644073 1394884 1301608 1373491 1102298 1486493 896468 768108 1282556 0 0 0 0 0 0 1389135 1272647 1275210 1394167 1371144 1323888 Glu-Cys-Cys 396874 360345 272619 258373 371029 305868 487673 400936 220244 232679 279502 243472 464393 287714 245046 257056 272186 228252 337301 295323 306463 332622 300004 224019 240204 262946 323057 332170 398470 379386 214039 144602 241871 208427 297371 440359 120355 0 190386 236207 338132 381071 264177 523668 278218 260963 307396 290306 235787 211820 447592 313076 295785 265979 242403 336259 241542 0 0 0 0 0 0 323608 301691 306398 282575 294552 282850 Glu-Glu-Gln-Ile 0 0 0 0 0 0 198678 159866 0 0 0 0 283401 322066 0 0 0 0 415253 301435 230599 122256 0 0 445347 415667 326809 215155 292341 144383 371099 520016 402602 334863 321650 314083 376988 394962 351544 390099 388649 308381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216982 226817 207629 183550 243018 185056 Glu-Glu-Gln-Phe 1694306 1642792 1567046 1571255 1932815 1633306 1636646 1620248 1493575 1498805 1632452 1690814 1659905 1663588 1479702 1425021 1636057 1614270 1662674 1405252 1620809 1686931 1407702 1548644 1919295 1638456 1635327 1380947 1638050 1409932 1969084 1911248 1716027 1627318 1803394 1578357 2051343 2058064 1851918 1920579 1864929 1689363 1888889 1755029 1608947 1522652 1776951 1719384 1550390 1705807 1588552 1630733 1517407 1857537 1559933 1621206 1673444 0 0 0 0 0 0 1713632 1558281 1616497 1807558 1695607 1797540 Glu-Glu-His 258261 312429 259428 282868 257413 261904 278449 244877 273018 243402 265831 247271 272615 243723 276528 273549 242042 245232 237723 223126 265353 246931 266145 274764 278584 240302 302419 266446 233466 265243 238903 282519 249291 295768 234728 247209 226925 283501 263132 299130 239520 264505 275004 307525 232387 243534 297995 263785 280693 265693 297130 250649 262810 253410 262973 241607 266090 0 0 0 0 0 0 253264 270189 277371 258721 269130 260187 Glu-Glu-His-Ile 514110 488351 419156 492555 500870 414362 433636 447332 410848 429593 457842 434826 561980 508904 431101 427102 411983 463349 474400 484234 412853 435966 490054 440328 457677 508956 517548 555889 448113 457170 429857 498898 450110 485950 514938 592686 554802 460349 486740 588786 453675 527043 519021 470511 467719 478936 422288 516177 526531 567534 459728 445223 424695 425011 544897 556801 455277 0 0 0 0 0 0 489616 426516 499259 484784 453393 525715 Glu-Glu-Ile-Tyr 1045495 803477 1150443 1068756 1082382 1202063 825856 781487 1273655 1405969 1249238 1699836 808450 882977 1298255 1724064 1248174 1660621 809493 764194 1561690 1493641 1328665 1627773 850225 908218 828514 853363 875515 856683 678956 782721 554500 679518 676056 801069 432662 479669 627501 508861 781498 857044 875813 874936 703787 1449365 832333 800414 937867 819480 1629248 851092 1262552 767473 703218 877863 1417283 0 0 0 0 0 0 960674 960609 898036 1044976 1086311 1147980 Glu-Glu-Ile-Val 463920 378469 377800 438006 406709 497023 391430 409805 376150 481810 467754 450926 471273 424353 498588 423282 540467 449378 448427 453070 529307 467463 435804 476447 489915 367868 390532 348921 407315 421920 424735 425651 391788 363262 480515 406944 451994 384160 323807 399211 388819 373270 395685 423795 391223 488670 447706 438134 395733 413518 501489 350327 424117 438711 360273 434842 481014 0 0 0 0 0 0 413308 415602 395537 367376 435009 535917 Glu-Glu-Met-Met 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 134597 129335 143843 150698 149914 120073 Glu-Glu-Tyr-Tyr 150117 130902 177015 190811 162566 232232 108325 131303 170006 190325 216903 214039 102064 125659 191701 217694 230755 215578 108008 114032 208728 219325 191306 223503 160587 116402 114977 144745 142647 130371 94397 84036 109071 118153 114549 130755 108082 70778 103673 109812 128090 104639 139612 144249 178504 185893 112979 136870 115965 126681 259130 127037 211138 135000 109055 143640 219805 0 0 0 0 0 0 134753 177311 174003 127262 137146 170929 Glu-Gly-Met 329235 286999 377711 396521 276144 364494 262788 308979 327358 352069 383512 397671 230257 289306 386155 483139 291889 336032 222164 174069 317368 339273 328731 334525 305891 303415 332782 284385 361192 300132 293811 274691 391423 286579 286939 353331 293415 354777 414086 361485 355613 372759 373318 232364 262688 412399 287943 263960 333195 270522 348556 368348 301759 350849 279000 309417 302426 0 0 0 0 0 0 363198 338065 317266 312855 286790 293818 Glu-Gly-Thr 790460 827409 847826 846544 769983 893472 887834 852124 668639 853420 712986 1154447 899288 898397 791222 767144 859777 887731 878646 674133 1021315 966829 748909 942893 817058 889077 808738 775766 856449 752280 789197 782213 777205 623843 735904 761732 879681 801447 991145 758534 717689 714309 844992 999454 837856 706381 833143 823478 817158 788720 855124 813643 794665 837425 677937 793722 811013 0 0 0 0 0 0 779201 846537 973744 744947 662281 759135 Glu-Gly-Tyr 376524 416983 363368 396812 449263 387209 365492 436246 418336 416728 369883 426516 395685 368566 442544 450686 372938 513281 401161 361602 428872 416207 370119 381934 409968 425910 416557 328489 416975 386198 628618 535476 428483 411540 360949 424667 460374 409288 489064 476761 394765 491228 354204 457148 328831 430193 389261 322047 362672 367811 477268 300720 359940 360582 356330 334462 386199 0 0 0 0 0 0 398080 382597 390672 378159 404249 391801 Glu-Gly-Val 4127293 3814294 3637919 3841384 3795489 3852680 4129532 4405984 3506727 3740755 3841263 3792420 3983629 4190057 3627720 3720713 3716476 3771063 3830201 3719665 3731569 3825416 3933835 3706059 3992995 4066601 4051878 3737083 3910436 3562989 3751902 3943483 3658441 3634315 3631850 3939315 3956603 3977468 3603075 3564092 3947957 3785047 3892060 4255128 4054338 3515436 3892350 3800378 3817415 3811428 3792198 3815917 4071263 3843134 3768659 4100616 3325924 0 0 0 0 0 0 3996289 3759875 3651036 3646695 3681923 4105203 Glu-Ile-Lys-Lys 619451 606919 731050 765756 813471 820897 550157 550995 850122 953665 952541 1117717 586998 665033 956022 927099 814813 1013986 545704 568719 990660 916192 905672 1102692 506196 501188 584782 573675 574111 606494 373531 522913 361299 413741 513284 577149 332950 427609 362126 348839 472960 543077 586678 555504 608226 932252 684688 636017 715519 625065 1033514 701429 884967 693427 675382 760444 1015163 0 0 0 0 0 0 1330288 1339162 1352983 1414927 1351944 1320600 Glu-Ile-Lys-Thr 269343 258722 231359 272399 248097 308378 183474 245564 357703 296987 348113 368962 287110 189463 303861 402049 308953 374429 210151 189094 305029 319837 307574 380813 208489 194461 205130 225212 229985 245939 197386 191777 173536 187158 152969 225770 181049 178733 219602 150939 203730 206331 278110 239461 204569 348632 182365 206556 238443 236966 284376 244810 320439 224097 225575 237574 358806 0 0 0 0 0 0 242414 234929 242323 217146 242906 263724 Glu-Ile-Met-Phe 0 0 926708 850116 881041 808155 0 0 1602216 1128096 1377248 1450486 0 0 314379 109791 121777 138819 0 0 48746 114209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326868 342649 303165 321326 320348 300554 Glu-Ile-Met-Trp 368100 349442 437547 423293 501882 445627 325359 359060 475256 493452 446191 483833 338175 387138 493360 459224 399304 481949 295845 251360 348973 446253 465934 531618 209062 221063 258199 284360 351634 451186 0 180608 195281 198027 266860 302275 130012 126661 169818 206479 255194 270982 444277 404307 405038 500172 495216 401171 430637 474227 485452 533629 567161 457154 408390 460273 447024 0 0 0 0 0 0 349927 353400 322977 281381 336816 350461 Glu-Ile-Ser-Thr 305195 292359 302387 274990 273889 252680 275579 256138 333676 186181 330111 318417 329807 277279 364173 369511 339972 314723 279650 283982 346396 347894 321875 342743 300597 320150 236628 235158 362709 318261 289851 314729 270718 260665 331707 280042 261610 287195 367219 296558 246721 288562 272595 253918 248139 320152 242532 268082 248854 254523 318692 282770 296976 323884 241739 254551 304857 0 0 0 0 0 0 271775 339499 317455 269309 320083 311955 Glu-Ile-Ser-Tyr 722381 534216 651990 743919 666547 831358 581915 563256 914777 889209 990075 927133 552164 613303 1053567 1121998 769627 1110466 627969 577280 937947 999238 823036 1079239 563236 513828 644328 627419 657936 574523 435260 536839 505801 554889 549517 566152 416932 414680 388770 520603 544380 527320 625417 598963 506460 850272 649256 497839 621702 743904 1031285 523040 838679 589554 535996 560064 956201 0 0 0 0 0 0 768981 689283 642835 680649 634165 746224 Glu-Leu-Lys-His 951068 831443 1015506 902634 755598 853264 821429 885101 1082176 1053425 961493 1357795 736311 1072513 1122587 1061965 934754 1088019 795414 761875 1190053 1071101 921844 1028714 775572 850899 817448 822235 771801 741920 675396 768810 554189 542809 708625 660283 631629 718893 523288 559065 532741 738506 823982 871509 742329 1080654 773459 808404 815429 854382 1084534 743258 886522 873010 710843 714966 1122336 0 0 0 0 0 0 851780 836004 787060 851635 904829 861945 Glu-Lys-Asp-Pro 212149 186678 186353 209885 247297 231210 220893 235384 253187 220902 262815 273600 242155 258727 213637 223682 266098 268222 214115 192285 257826 229423 242958 268195 225877 181696 210096 217327 241186 231967 231980 193981 251626 189147 213755 206732 229000 198548 225337 193246 228345 235218 223789 199699 261056 266312 199995 221858 216614 227331 246898 277108 240241 243051 243341 212678 216589 0 0 0 0 0 0 187080 222388 213776 234514 213654 246295 Glu-Lys-Lys-Val 179584 161221 176095 161523 147864 183726 237789 222813 160561 172647 140648 220446 271868 224514 171851 179208 213482 185903 245390 253509 248989 231810 165173 135107 285164 216050 305712 239219 206625 199493 261737 267603 264824 321444 215403 271839 319261 255831 323471 336745 289513 295817 159275 184050 191977 180170 198072 176922 153834 136182 158482 195305 158357 173612 154654 192576 203124 0 0 0 0 0 0 213688 200394 262346 210472 257763 239549 Glu-Lys-Met-His 199934 109857 185706 242540 201452 315808 126339 138677 331281 259184 216950 317323 111768 164801 272845 345621 240323 391775 110577 101730 245620 317217 285788 337194 95838 127893 247267 148440 212543 142644 78782 163055 180529 153145 167712 146069 99940 133758 166231 149288 167918 188401 141986 133194 143265 262157 199058 159822 181922 165563 341065 243047 264122 219706 141472 198180 311822 0 0 0 0 0 0 171199 202648 159229 215943 170513 190119 Glu-Met-Met-Arg 145946 140303 138701 132658 110620 100804 166417 202575 109480 142715 112475 115265 170259 199962 138861 109972 100957 110230 174868 196615 155705 117895 102351 95466 159105 199161 166982 126443 138836 142111 127675 179856 165937 175182 189532 115052 127146 136198 137502 149124 135876 125975 125176 135685 182446 110332 139633 191024 121667 182798 104582 101889 96962 118860 90430 97705 109252 0 0 0 0 0 0 108932 67073 68482 106101 78499 80292 Glu-Met-Met-Thr 472908 355612 369924 479155 415333 410879 391781 367869 309310 434577 538229 487006 385968 344262 389461 438450 448369 482011 305775 330502 448904 542896 487348 425538 470382 367061 453866 339381 436625 348511 382096 343640 442300 403768 397895 345211 294327 369707 423839 459046 416077 373117 415735 369366 376433 381634 461567 436064 356417 454280 469776 427799 412090 436244 401012 449300 419194 0 0 0 0 0 0 460913 467040 411180 453155 520485 447899 Glu-Met-Ser 488441 430344 496045 595795 488045 573999 512349 454728 543170 612109 485825 582445 561001 413125 533253 568543 576842 658989 594274 354572 477737 724534 512508 691517 572162 552005 458794 502193 488649 409669 653907 412302 472218 445284 436669 430370 572067 386814 468079 506320 603614 590901 479490 396603 413359 529811 523764 457790 387937 590432 600488 472977 521353 499568 378732 563170 584932 0 0 0 0 0 0 578092 455666 437173 468310 511578 478958 Glu-Met-Thr 1560247 1519282 1675743 1901189 2010569 2018856 1430159 1506449 1986147 2027228 2108120 2280268 1359493 1582490 2001407 2154787 1991890 2432108 1217712 1346352 1885877 2150110 2094975 2315505 1306753 1382928 1527826 1314690 1741740 1511434 775486 1002692 1062941 1071485 1423563 1278228 657831 735086 890691 1099241 1459038 1421245 1527738 1263364 1423913 2071934 1710940 1790945 1533961 1701558 2423050 1838463 2003716 1816738 1547717 1750395 2367282 0 0 0 0 0 0 1564135 1602744 1516019 1510144 1460438 1644858 Glu-Met-Thr-Ser 410245 438688 346874 334033 388706 396117 346407 360670 369814 423031 361128 439730 277996 342629 358744 397539 469581 490185 227635 291649 464781 431624 450975 387063 218678 237935 335110 247076 374345 258906 186836 221802 264675 260128 324601 325883 154596 247723 237246 279507 329813 329085 424934 467040 315880 366973 420428 446564 331439 367563 430311 382011 362976 421404 313583 372212 454084 0 0 0 0 0 0 326637 380094 366615 358201 357786 273941 Glu-Pro-Ser 137262 238873 201469 139018 164416 193641 125090 155643 144149 161651 187528 190793 134354 136867 194158 163615 180912 189295 179150 131250 246649 160883 177049 174067 149659 199684 280283 270994 151232 201469 300681 318089 376503 422187 245834 274055 367065 336796 413773 399759 292586 304988 167334 160518 136554 143992 179738 175417 215419 172384 183844 176866 184459 128384 141459 136898 203664 0 0 0 0 0 0 207855 208207 224646 194591 199459 249158 Glu-Pro-Thr 399690 483261 384254 423071 317387 404234 380974 317460 359033 541196 231436 563631 487727 448620 493174 403253 420412 440680 340494 382282 410646 354066 436850 531237 458359 399947 505804 517476 346744 347055 405843 465536 550527 515185 480298 485975 428037 414717 479703 536449 441050 497869 458736 277333 383456 483555 444702 399721 501011 428959 406991 471934 413223 559410 492609 460013 342419 0 0 0 0 0 0 410496 451177 427818 452944 648322 401070 Glu-Pro-Tyr 14600000 13300000 13400000 12600000 12800000 13600000 13600000 14500000 12500000 13600000 12500000 12900000 13100000 13400000 12300000 12900000 13000000 14600000 11800000 10200000 10200000 12500000 12800000 12400000 11000000 10800000 9327624 8431999 12200000 10200000 5622383 6371578 6845826 5844825 11000000 11600000 4382394 4060841 5093917 6333474 11600000 11800000 14000000 14900000 14000000 13000000 13900000 13900000 13900000 14100000 13800000 13800000 13100000 14500000 14000000 14500000 13200000 0 0 0 0 0 0 12000000 11800000 10700000 10300000 10200000 10400000 Glu-Ser-Tyr 1288187 1220687 1164253 1195632 1311398 1302839 1141100 1298445 1075538 1189116 1270982 1561701 1206050 1355117 1449545 1128957 1271656 1282270 1192128 1187871 1055638 1238741 1207119 1113756 1643758 1237028 1027397 1235943 1319211 1130537 1077324 1127279 1377137 1037263 1147815 1056016 1088237 1247437 1353037 1133212 1446411 1273345 1335444 1256779 1631220 1189338 1492072 1370863 1307812 1422058 1273326 1220378 1183026 1343121 1126282 1508764 1354389 0 0 0 0 0 0 1275040 1516921 1164706 1330734 1210096 1450994 glutathione-sulfite 123341 131975 123356 124261 123651 123103 148145 153629 114994 130398 123650 114916 146033 131367 127419 131122 110489 100297 99898 93937 104991 122291 125259 108951 77957 82098 36520 51162 129957 155457 36232 41275 0 14774 107795 134109 32503 39076 11614 12690 98637 92143 131861 171136 143032 97939 55621 79175 120384 73341 142562 82888 119373 63407 110864 67721 105559 0 0 0 0 0 0 192240 211057 206482 223352 197580 202955 Glu-Thr-Pro-His 158982 160004 154745 182699 201181 185008 158491 153492 160705 150363 194147 173879 170367 170121 159517 171288 213344 201850 132610 146164 194899 171774 200201 225081 179674 204082 202332 181223 191856 183100 115934 157146 170584 183820 160665 222838 177176 194238 197741 192070 188267 253535 148945 159068 163740 194574 198745 181001 191194 189237 170399 217148 189120 214637 196060 236753 222961 0 0 0 0 0 0 347288 374369 481856 419853 395275 420385 Glu-Thr-Thr-Thr 460805 483484 492889 493428 548861 495588 456939 457628 517487 510394 530576 465090 501632 499104 503492 423611 503876 453944 601429 439161 447562 507495 544465 486898 490228 418605 492387 484586 462188 567837 545693 452599 469275 465214 560314 487473 523844 548165 473838 498894 493978 447465 503736 516476 456913 625838 570286 554133 451476 538374 466904 565370 485187 559837 545912 541824 524762 0 0 0 0 0 0 522245 434081 458517 504456 561125 644144 Glu-Thr-Tyr 1350615 1426824 1574158 1300830 1172987 1482565 1241301 1301343 1212833 1265979 1377602 1457674 1425908 1141320 1175930 1089350 1142615 1304104 1169685 1322814 1262316 1176695 1390073 1572789 1328835 1636509 1561584 1139190 1292569 1176953 780239 1228660 1124950 1358422 1455094 1129918 856856 808365 1112134 1125337 1456906 1322122 1403718 1473273 1336102 1234235 1369216 1499010 1347902 1421524 1217215 1241934 1378285 1412547 1326986 1418560 1179678 0 0 0 0 0 0 1245736 1260467 1147593 1472795 1236077 1374021 Glu-Trp-Arg-His 123659 127947 0 0 0 100192 153597 137848 71873 74832 0 0 168957 113770 0 0 0 0 168995 147937 0 0 77424 0 188471 136579 0 0 0 93056 161142 136294 0 82720 0 0 178391 109385 0 0 0 0 102556 201902 111481 86209 0 0 81798 0 0 0 72638 0 107165 0 0 0 0 0 0 0 0 104594 100609 93829 90241 121446 86790 Glu-Tyr-Tyr 2307014 1901798 2019606 2184971 2121519 2234325 2013008 2031304 2159588 2373254 2051919 2395919 1905600 1973023 2310385 2425837 2298821 2348661 1840101 1634917 2003679 2368201 2190058 2315761 1664925 1631351 1433329 1479622 1823795 1609651 691775 889083 859758 923759 1425819 1379681 391843 502593 578604 725550 1257871 1229223 1888927 1971278 1920149 2184150 1946068 1990272 2016793 1814159 2309634 1970888 2151219 1951295 1873883 1901200 2258847 0 0 0 0 0 0 1731724 1763047 1657428 1732154 1638938 1734942 Glycerone phosphate 0 0 459669 417759 450927 487624 0 0 190459 117929 116281 82270 33519 36136 99826 0 0 0 93618 100964 184590 154095 0 0 122657 135595 244125 203253 75140 81378 137615 161024 217850 218301 53640 95949 205728 202497 251165 330772 89386 125938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187333 200488 144828 143661 126837 156466 Glycerophosphoglycerol 1073898 1155998 816936 860965 859197 853621 1816434 1990990 673101 779994 678165 676119 2171853 2096756 776542 638492 689349 660435 1939849 1847388 1655772 1624930 1031399 797182 2072900 1867615 1791968 1607796 2177867 1566310 1949402 2118721 1854665 1821900 1639231 1873141 1953425 1996034 1946504 1936293 1767319 2020960 841297 1044580 775955 588925 904605 910834 816323 789646 652575 721927 604491 752757 717576 716179 654201 0 0 0 0 0 0 1611283 1523781 1498130 1401605 1441122 1429945 glycerophosphoserine 193315 191621 176911 193393 217153 201165 89324 96238 232966 221126 178035 255233 37385 60256 224227 208905 191463 260189 41813 0 97670 109562 182569 210738 0 0 0 52271 68772 82540 0 0 0 0 0 0 0 0 0 0 0 0 162023 206428 214323 211359 195779 180525 205489 177096 218331 171754 184748 221754 192455 199886 245721 0 0 0 0 0 0 90127 108922 99313 116749 104976 123695 Gly-Ser 3412282 2922297 2834988 3132081 3126721 3441003 3530362 3085018 3288041 3965621 3408833 3541881 3272099 3275975 3459493 3656307 3416048 3980722 3251970 2649797 3423275 4074862 3103835 3839697 3100242 3008893 3336794 2848091 3012514 2501261 2922595 2658436 2875251 2571782 2881072 2625049 3063125 2734297 3046587 2970976 2852037 3067953 3125707 3251510 2956340 3403012 3153235 3430028 2746487 3232802 3877043 2806205 3275174 3119973 2757993 3274491 3503131 0 0 0 0 0 0 3080736 3345670 3374018 3243956 3109173 3399009 Guanine 3796588 4059395 2428611 2442537 2631986 2734265 891926 893832 1314675 1298758 1158460 1430032 114985 111304 1074241 302462 96214 138482 0 0 224570 534573 144948 0 0 0 0 97864 0 113016 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 755819 789756 817434 767111 787143 711079 Guanosine 315646 451271 490194 527209 436868 476729 189135 169367 327237 323707 243909 393970 0 0 205817 183419 246196 202303 0 0 0 0 168970 328661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472448 325852 504305 535540 490266 470329 658446 482723 486338 428870 412675 601704 547503 482659 456516 0 0 0 0 0 0 174582 133967 189641 188533 162424 212777 Guanosine 3'-phosphate 378683 424806 353847 392074 404511 361813 431829 444592 384530 396684 425215 426332 463345 465142 335334 340730 397434 438647 452795 442359 378724 371012 366363 384637 493453 514071 445296 392279 389390 334870 534682 516629 389813 379131 375303 377153 532730 493014 476701 426991 446160 392683 456071 513258 422523 326881 368534 394211 347594 392610 461045 399150 403235 423240 356327 383761 346041 0 0 0 0 0 0 443777 450897 482744 435051 429770 495059 GYKI 52895 198488 175818 168115 127030 195768 204066 152774 164595 143775 185271 195029 190115 158042 159117 139612 159771 152615 189698 138875 162008 184989 176908 213516 182283 150181 177094 172218 160551 198074 166313 127987 113371 133275 170637 144930 177462 127480 125108 130590 139055 149379 135481 231016 224049 171655 171048 154410 150707 182894 181204 170654 159561 147107 200337 193703 136939 161945 0 0 0 0 0 0 172418 159966 185212 153741 156560 143767 H2S2O3 2622300 3022321 2423796 1419403 2572293 2424277 1706484 2836508 3256753 3153481 3277241 4278726 1829280 2502090 3772563 1393355 3084970 3785373 1821223 2178574 4163727 4277621 1751852 2030008 1788068 1982918 5704453 4030891 3877339 2619349 2283104 1674675 5938978 3969001 3380909 2661212 1257964 1548364 6053951 5942106 3201877 3799747 2940482 1715034 2397492 3711232 4825496 4218169 3043052 3932060 3240872 3755136 2890604 4456605 2686782 3572155 3770781 6563 6552 5173 0 0 0 3149713 3836805 3596555 4045352 3982490 3363362 Hexose phosphate 926818 1066218 970079 905669 1025680 985449 1069249 1027020 965190 930251 984304 1034661 990598 1031606 996477 945938 960610 820093 1022871 933331 1159170 1308630 802244 957243 1179500 1018034 1316318 1178405 1153935 980732 1055367 1138895 1007907 952458 956785 1083829 1015429 1050821 1201171 1138922 1071898 1123696 880010 1060168 878449 796912 828545 944691 778639 978168 1010602 847609 829612 995938 923284 919812 892358 0 0 0 0 0 0 1025737 1121771 1018283 1008958 1011743 1100694 His-Lys-Met-Met 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 165331 159929 145387 157896 190434 158193 His-Lys-Trp-Pro 15888 73305 108465 124362 118625 106348 0 0 108023 117861 150825 109992 0 0 101836 118734 145044 104162 0 0 0 0 123366 107125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108546 91160 95250 97097 120541 104336 118548 100867 120623 122406 111664 117408 100777 104964 98597 0 0 0 0 0 0 71027 81057 88936 99725 93833 76744 His-Met-Trp-Pro 370811 312876 281473 270859 308275 312289 333664 371991 187011 309237 436292 284719 373086 338516 244708 266212 304681 364409 386879 304250 299394 312389 311094 306854 426160 375107 429086 387768 387768 329369 399809 356298 374023 276607 364326 243732 418327 329143 422158 336883 330866 410265 355100 407826 412037 298233 335097 359263 250143 458001 283740 328252 287214 367391 238513 303965 390178 0 0 0 0 0 0 355503 344263 319076 322735 276926 365344 His-Met-Trp-Val 90607 136913 97669 98053 141040 136526 0 57853 101480 138597 132164 122781 0 0 99382 105731 105906 150427 0 0 63254 101607 117766 115703 0 0 0 0 100383 99797 0 0 0 0 60446 56804 0 0 0 0 67546 62708 108029 101141 88664 79050 136729 150631 115379 156793 126645 151104 104892 166849 124313 166990 128714 0 0 0 0 0 0 77610 98353 101582 147441 93937 89568 Histidylprolinediketopiperazine 2382361 2444156 2360291 2524317 2235839 2403569 2497609 2477170 2235142 2363758 2235530 2367442 2485235 2392049 2166828 2200283 2301831 2372596 2452899 2511898 2387279 2438682 2401971 2195529 2830722 2581357 2588314 2269479 2411027 2196523 2799144 2653309 2862598 2722074 2682237 2312700 3210272 2737888 3008981 2734998 2537143 2608703 2371391 2498890 2294512 2345654 2539063 2371427 2364860 2353880 2460113 2269107 2340127 2264787 2153517 2534564 2429285 0 0 8245 0 0 0 2392081 2457137 2461014 2583786 2554855 2756689 Hordatine B 225473 217946 214863 216277 308967 256745 263574 227309 245586 213383 250145 192689 242185 236466 191288 202560 202618 207702 207388 211859 179477 230069 224977 199574 279988 226473 281161 231826 254622 216475 207466 275461 225527 227265 236312 299625 230470 191751 184555 206133 217401 234392 234040 251873 259449 219127 193451 230421 257021 226820 197881 266437 258310 237221 219291 243591 245781 0 0 0 0 0 0 220098 228913 237539 228587 229944 252392 Hymexazol O-glucoside_1 1210882 1325220 1222856 1226128 1350789 1275149 1258427 1207856 1327079 1351250 1310183 1557317 1280201 1154231 1359102 1420957 1518936 1471992 1395091 1104652 1340010 1493109 1484335 1568127 1238904 1235964 1178897 1118934 1117815 1136916 1185855 1238145 1193342 1001412 1024921 1157574 1344382 1288825 1113738 1096869 1052414 1083182 1167509 1208610 1042865 1493229 1099624 1170327 1140508 1308703 1474063 1051351 1340020 1118370 1056435 1154646 1643869 0 0 0 0 0 0 1253630 1117011 1331589 1249696 1238625 1336110 Hymexazol O-glucoside_2 2372338 1962512 2154288 2016105 2119419 2117681 2594840 2303900 2177050 2643344 2358827 2385050 2528362 2199322 2344741 2399847 2298324 2273312 2365791 2013502 2297903 2543171 2220025 2176477 2535077 2085431 1711452 1736858 1699827 1872185 2644481 2258974 1544752 1917770 1454528 2041307 2642209 2096021 1712054 1702313 1722829 1833075 2233535 2419591 2039843 2207211 1682247 1833006 1808839 1548528 2470097 1745568 2269299 1699003 1888483 1723726 2378073 0 0 0 0 0 0 2224161 2058810 2177545 2147563 2096980 2268202 Hymexazol O-glucoside 1252881 1190213 1137356 1189603 1127048 1232651 1166547 1379893 1267879 1393217 1161611 1322769 1606743 1081130 1419817 1335705 710715 1235667 1541937 1178847 1406699 1368448 1077688 1254719 1399342 1058433 1078037 1112174 858054 891479 1176744 1137636 842714 904247 782433 1134812 1268660 1210601 875860 987490 1094136 854164 986117 1139153 1037512 1239560 937739 893296 1193151 867507 1307194 901964 1320366 900574 1050574 831583 1377417 0 0 0 0 0 0 1215814 924650 1430701 1199849 1106636 1187374 Hymexazol N-glucoside 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 103410 98616 93705 96706 103396 91505 Icaritin 3-rhamnoside 0 0 359852 336301 550351 630301 0 0 393643 416524 541326 674868 0 0 408140 359884 634267 640589 0 0 488712 310137 502532 520636 0 0 498098 522969 751159 516132 0 0 426436 429282 598530 647485 0 0 426755 462531 713885 553515 0 0 0 336074 442653 389531 345039 449234 430493 744426 733863 713907 647245 916833 605425 0 0 0 0 0 0 306063 339151 325722 341996 344438 380446 Ile-Arg-Lys 652942 600016 635774 643779 644047 647127 132589 143667 656650 679473 636037 700379 62509 62746 672988 642053 627833 693725 38794 38879 198752 311974 620897 670111 30451 35734 69899 85198 234864 232797 20341 24188 19384 19519 77724 90042 15567 18875 16544 14516 49518 42880 625999 701561 579977 695295 663573 625606 592536 635134 757439 587608 631555 589426 540054 608567 688632 0 0 0 0 0 0 373427 399504 411274 380210 365759 354903 Ile-Arg-Ser 853143 938233 828389 838337 843710 769392 403807 515684 766614 746315 879573 761150 0 188841 684810 841269 777218 694652 0 0 375972 512742 786490 657188 0 0 264626 259007 503397 493087 0 0 0 0 340631 346206 0 0 0 0 223012 295632 878213 815023 820300 695178 878213 966772 762394 940687 827203 807911 805570 1006057 817506 889401 827668 0 0 0 0 0 0 536637 431346 438517 437207 383238 455102 Ile-Glu-Glu-Glu 440298 445930 410454 491297 576227 510047 548283 559681 480647 506988 481353 603471 605860 746806 422950 569275 567092 575723 736410 743640 528970 592305 563265 572935 724246 818480 607932 533468 620355 481289 788761 834907 757433 739308 622470 610379 819362 924115 787821 741080 665848 650048 462772 543091 420938 391718 483950 453478 491434 506736 484021 518188 538824 567719 464093 586149 566511 0 0 0 0 0 0 1184789 1203704 1301278 1254040 1231979 1282605 Ile-Ile-Met 1611631 1454061 1599704 1748335 1564381 1663242 1497248 1414619 1723293 1771275 1736162 1813972 1177662 1547846 1619459 1629674 1812930 1791646 959675 989191 1254939 1383295 1487642 1797332 715975 734440 836950 734705 1136670 1011106 0 292856 305535 363535 591716 591567 0 0 240096 265918 562041 558840 1565894 1772003 1527758 1937765 1825482 1699925 1665970 1748391 2092208 1595714 1664324 1743265 1613988 1631045 2014103 0 0 0 0 0 0 1135505 1069695 1184576 1000210 970526 1048474 Ile-Lys-Lys 3302030 3145880 3173812 3282608 3171862 3243400 2983707 3199549 3356366 3467184 3169315 3418223 3125728 3097454 3463321 3280638 3169171 3511475 2748851 2409529 3052730 3181051 3079234 3333439 2367806 2534547 2072072 1958756 2336348 2111082 1528213 1666953 918602 1040119 1573701 1718096 1112209 1278414 750229 839041 1374549 1340437 3147852 3537911 3077467 3413080 3179582 3119913 3026045 3004845 3771237 2917243 3204405 3018796 2862576 3014784 3448007 7542 10181 13891 0 0 16798 3378185 3533459 3495262 3461096 3393336 3252949 Ile-Met-Met-Met 436653 330277 326093 349905 320884 388466 428431 418453 376656 356139 363578 398147 360255 439078 309755 280881 384494 325908 388067 397456 416496 342809 326883 352479 425648 517236 481938 411734 483657 287495 480907 538383 484533 342906 425828 321739 489240 443200 497544 451985 393101 518834 412317 345581 363983 287217 401270 334808 352261 350738 331173 316261 349407 382031 259937 244918 259320 0 0 0 0 0 0 453215 369776 396556 421485 388395 327784 Ile-Thr-Thr-Ser 467415 432772 410876 476231 394273 399663 420428 425551 410733 451681 458834 439867 393310 432229 435867 381265 375610 474946 412309 413154 466482 416025 405443 414449 392453 471439 463608 409285 469458 417029 398998 507939 489136 346754 436488 401879 396719 482014 503281 417031 496226 417454 437174 481880 419360 393975 458282 505285 397666 531375 560761 420293 429578 418234 378982 477948 435328 0 0 0 0 0 0 448182 412930 365729 496988 384998 453765 Ile-Val-Val-Pro 1304238 1289166 1361474 1034618 934104 923905 1300535 1236952 1362466 1556044 1027932 972702 1154196 1177801 1718699 1640234 1110149 1031239 1072999 969530 1216098 1235139 1065408 1071883 754052 920261 795696 744952 738928 469978 206282 275958 364384 437492 514497 412618 132676 129329 219986 227339 475445 473054 1245306 1292444 1335167 1575220 1130566 1105953 1103251 1136106 1351083 838500 1045553 841492 778672 766043 1085319 0 0 0 0 0 0 970231 1141623 1024514 804463 651498 516290 Indicaxanthin 499030 352109 361875 403507 420858 400339 427086 417506 309672 432400 375606 336380 460667 461156 251208 348701 350352 351498 452875 422902 313368 390846 407667 335403 478833 473016 520680 391265 471491 350023 414347 482905 421355 341251 457079 349841 380980 437620 419256 372249 411456 450613 375003 424522 388549 313739 409178 392099 332143 424694 419270 381826 388655 467859 371658 388874 327027 0 0 0 0 0 0 379053 379371 298196 329024 381915 462891 Indole-3-acetyl-beta-1-D-glucose 504654 408871 474722 525016 493788 482330 435119 468152 468496 499004 446339 522601 415207 517870 496548 546676 517919 535973 452330 392330 547073 544310 487079 472264 449128 463479 362063 387318 397150 392946 508722 483857 403162 481301 410062 340839 469167 416917 461102 401740 443214 470074 443405 483935 396684 452566 422680 434666 455600 459481 516174 451832 449019 369663 477002 454587 507074 0 0 0 0 0 0 491157 400572 446127 453520 444061 557468 Indole-3-acetyl-myo-inositol 657022 466787 520126 464364 493788 504636 491373 468152 468496 549543 453860 541758 494971 429671 527356 523541 517919 563372 560881 454972 547073 661209 585488 584347 570007 463479 488344 454760 578447 366264 496590 543539 451915 426771 410062 378771 469167 510736 461102 468995 443214 519194 489452 511904 491750 468880 440863 516646 455600 459481 626582 451832 555106 406586 477002 454587 507074 0 0 0 0 0 0 491157 567828 489760 449243 529119 557468 Isoclavulanic acid 65777 49575 82538 59128 0 0 31690 41110 76302 66256 0 62297 34500 41227 70709 0 0 51500 43592 42635 72346 79407 61562 0 56080 47281 42141 51408 39751 72529 44725 47205 41365 61486 49484 61777 38045 42553 44008 64018 0 60175 69689 49488 32843 82622 60632 55931 67464 73798 52647 56618 53711 59484 0 69838 0 0 0 0 0 0 0 109295 141366 113858 108111 144086 99165 Isopnetenyladenosine-5'-diphosphate 321744 313322 318436 213394 236294 241911 409198 316160 235701 333064 238982 269542 317015 291871 207771 278111 267753 236264 343757 267372 265135 291726 215776 210058 260718 305688 269843 221585 238439 204204 251859 257284 250332 232106 245217 201285 213973 304226 259225 222224 223358 247654 304836 445209 297587 329093 297070 357502 230532 258171 223345 278512 213173 240676 187511 255757 211062 0 0 0 0 0 0 0 0 0 0 0 0 L-2,3-Dihydrodipicolinate 116915 94361 121994 130760 112382 104461 82639 94676 132702 131130 127573 191022 107234 154798 122016 118678 139405 139375 101783 83305 153273 152512 115309 149591 86326 97292 117507 110506 120492 96679 105328 86047 113490 111181 115843 131905 108831 91131 108308 128238 137317 114936 99825 98885 106988 113407 88818 117201 109508 136435 119231 114314 146596 107004 99120 122318 118295 0 0 0 0 0 0 134508 117312 116871 138299 115970 109157 L-5-methylhydantoin 0 0 0 0 0 57944 0 0 0 0 54371 46446 0 0 0 0 0 68512 0 0 0 50567 0 0 0 0 0 62048 46897 40550 0 0 0 0 0 0 0 0 0 59137 0 0 0 0 0 0 0 0 0 0 56716 0 0 0 42802 57846 56126 0 0 0 0 0 0 111302 87887 66390 112397 123952 111346 L-Cysteate 200678 160796 166658 228573 187594 210893 258361 220717 162250 158047 161769 180058 279873 227833 155634 141580 174445 172141 223865 209177 196907 161536 154805 168150 221088 165587 199347 162399 213079 211298 228807 231089 260011 195582 327135 198163 297883 275483 256670 200719 271035 260398 157134 223362 216609 186932 134523 173374 175912 146827 147762 146537 166742 149355 156964 173873 161994 0 0 0 0 0 0 194449 213980 200930 215952 230336 216229 Leu-Asp-Asp 819685 799337 853176 758806 872203 1044377 912190 885854 871246 868125 751682 911733 1091312 952469 860504 965977 881774 961697 895303 966624 884979 936855 834977 939192 967015 1084468 979745 999608 1000914 795566 1457158 1325597 1286308 1248250 876149 1058897 1633103 1688882 1510373 1367815 1062712 1241872 771005 925367 818536 876683 784602 805335 889725 819050 921090 806496 777416 933775 877446 782011 897846 0 0 0 0 0 0 1019334 1035013 1041623 1141599 1114011 1011947 Leu-Met-Gly 7185557 6917131 5167201 5072639 4866338 4636672 9927507 7017499 4633142 4274504 4728309 3933559 10900000 7970809 5417464 4029542 4557309 3564419 10100000 6506352 4790419 4537446 4698172 3659487 10200000 7385724 2494074 4672523 2787803 5670201 7773085 6281620 1677876 4558081 2223864 5592347 7279369 5360596 1843059 2051697 2424358 2202648 5361770 11200000 7796309 5040469 2270291 2526627 5301066 2662443 4359661 2506315 4594115 2374509 5652544 2750605 3470968 0 0 0 0 0 0 5701845 5381401 5501642 5717246 5511270 5951276 L-gamma-Glutamyl-L-hypoglycin 1323639 1210389 1033237 1187348 1038292 961546 1454745 1270800 1111484 914580 1027312 931573 1580348 1411169 1082314 981254 1010660 940999 1456768 1246931 1072425 874839 974022 802664 1671684 1710413 606469 1183245 632475 1378031 1727928 1409690 635488 1281420 534407 1326926 1818988 1672896 642940 783831 726418 798128 1117875 1821150 1512161 1045654 571399 640707 1178961 593716 1163283 744816 1067414 585504 1214039 807409 775512 0 0 0 0 0 0 1204621 1101427 1208709 1151407 1254481 1521455 L-Rhamnulose 264221 107141 0 124266 173351 130517 140473 127996 129823 285629 230022 107846 267794 188747 0 0 0 0 208899 290444 0 542717 148627 827888 0 170262 0 126751 128067 126440 466594 416269 309917 254123 227628 259582 626714 188967 340470 290624 204229 188515 121195 486129 556372 266335 412854 510434 915976 540666 496626 566275 164707 746797 870982 710519 897439 0 0 0 0 0 0 217377 266183 198244 239688 309802 228065 Lys-Ala-Pro 94280 83478 93809 88961 93292 105316 106855 98480 116504 112050 137985 157818 155199 102131 141383 137780 125346 117066 199578 156421 142109 119318 88042 111780 327534 347243 456364 350662 235834 161287 594168 639674 680439 625235 419970 336330 596620 692524 714540 754890 530317 560252 139791 103613 81279 140480 73150 107487 74564 63518 100659 96526 147422 93004 88049 90683 118488 0 0 0 0 0 0 298278 247793 285760 324829 248183 269189 Lys-Arg 128944 121890 120201 127941 127043 135424 27889 30769 109599 104354 103889 111231 13328 18379 91525 103690 102933 95718 0 5853 25623 57196 92226 101772 0 6581 15828 13723 21390 29469 0 0 0 7352 9132 15981 0 0 6576 6655 8545 11961 130619 144292 138808 119568 146631 128576 131201 129084 133977 140952 114092 135855 121940 142006 133889 0 0 0 0 0 0 53935 65460 57300 55772 54980 49397 Lys-Gly 465695 574406 539088 518980 609452 580560 431738 484723 497498 529230 588971 604345 434054 439801 491742 492230 544813 609527 356521 329581 359563 426549 524974 508686 365842 379550 377683 307065 444160 452323 315962 296967 314891 257268 444090 329718 282585 315989 318462 370262 336143 401628 469388 512081 479040 465075 585833 545980 653379 620105 621269 639103 529230 633641 579542 617562 663148 0 0 0 0 0 0 532920 569653 612727 510581 601120 625042 Lys-Lys-Gly 123113 124593 107862 116514 104979 112000 114774 125875 121779 120056 109757 127901 122560 117974 114129 115140 112295 113810 115873 94527 107714 103148 114112 104051 105764 107009 89617 85009 93065 80415 88181 95980 61986 63204 69910 77596 68027 73229 59641 42085 72372 76354 113165 136755 115754 124508 122238 123116 113979 103728 135840 96790 103973 105566 100278 98934 111335 0 0 0 0 0 0 125409 137239 139608 148547 139087 118506 Lys-Lys-Thr 872017 818084 782666 802521 771968 810012 758411 815546 787500 799357 703546 768956 775021 787330 903981 854218 830772 859394 773939 645416 835090 872818 858202 880242 708944 715684 579955 562832 680343 633654 597030 654751 386634 416307 534596 559221 516857 544211 394046 366444 499790 512961 815182 861146 782543 941076 807206 777917 737673 764881 1003762 731059 814928 777265 714403 738439 907042 0 10044 8073 0 0 8711 1064565 1137747 1127953 1122417 1034318 989394 Lys-Lys-Tyr 608916 588725 624096 625034 619005 617072 560361 593401 630379 648602 612163 692935 540167 564354 665423 679945 690819 659462 468582 442563 553523 635617 625629 621880 396248 415359 337962 335761 422276 379044 220544 242569 127904 146957 258571 265003 153944 174397 102938 118599 200419 211604 598343 664108 573480 653142 640457 620619 590684 627074 718286 557108 632373 624411 573400 558071 628772 0 0 0 0 0 0 477204 526486 497077 519920 524192 476632 Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose 100557 92392 85590 94822 91753 114000 101697 103654 96280 87987 101800 109901 119918 105274 86570 97652 99786 97330 117779 105405 92528 89255 148869 74102 108946 99117 96019 91601 93028 83338 112089 113991 96904 112323 105094 78579 95612 90258 137495 114817 118096 115078 101203 138269 96288 84906 112973 97815 98071 102253 116815 129101 101591 94831 96666 114906 106326 0 0 0 0 0 0 83822 91698 118196 104596 88317 135609 Lys-Phe-Val 365854 343567 374448 412240 370573 380147 374370 375179 378455 393271 369395 361481 300295 375589 475435 463716 421267 457629 315796 257679 368777 421662 363231 397067 229570 219154 201554 262715 283699 292447 0 0 0 0 201706 214659 0 0 0 0 128954 184279 358594 407995 319874 400574 390061 358032 317778 401111 349687 397147 369327 266263 424370 341374 415378 0 0 0 0 0 0 309573 307213 277411 320312 316050 317731 Lys-Pro-Pro 265603 232482 154113 264945 252611 319885 245091 249698 190644 269289 266283 258049 228013 259025 241164 242774 313079 258736 296994 221392 217217 276901 245299 267358 297975 259328 265351 258913 267258 230699 393694 308826 367523 337369 253928 234681 364608 342587 388984 295549 257829 245951 211131 270671 200207 205658 279382 261399 205620 235802 300539 264638 264206 275014 194997 233402 263277 0 0 0 0 0 0 516630 518965 516048 467549 525085 490394 Lys-Pro-Pro-Pro 420008 356027 387456 360528 369238 381585 355285 378912 412022 393238 376902 407372 324063 345460 415497 382714 377168 429173 290684 269017 338847 379625 362830 391768 226545 227405 192443 169337 236852 224694 116351 135867 59861 73349 144545 138544 75825 86748 50223 51836 100714 115142 350141 398669 359104 409637 377532 371195 346924 356348 425805 346884 364146 363104 329047 334506 399188 0 0 0 0 0 0 358593 345449 371949 354751 350154 328918 Lys-Thr-Thr 98458 106078 110066 107211 118064 139433 112235 97363 107788 132704 115112 118873 95054 113183 115857 144834 143969 134071 115455 105098 148086 116642 133441 144586 110692 115902 111244 108242 107667 97443 121849 111326 93445 95035 110075 109762 96153 103681 99933 90461 108460 116869 124471 144765 127330 143303 102771 106280 117210 122115 159175 99805 124241 137050 93945 100976 135043 0 0 0 0 0 0 132320 106290 104636 102222 137337 128428 Lys-Val-Arg 218091 197616 205718 215950 217246 203451 186616 196976 230103 237618 215231 231918 193290 206002 237107 238189 210751 226111 185238 163961 221006 230082 242604 232119 169978 171800 164060 159614 181019 158921 133692 139552 101659 110371 136819 141961 98627 102300 99024 97161 135612 134256 208134 223481 204563 240246 208269 194964 198944 193150 239293 179483 209504 192731 181142 189672 234977 0 0 0 0 0 0 224370 253700 255856 240641 246894 234464 maltononaose 182172 190552 159226 166687 190657 189394 156219 169772 205448 168742 142714 149935 196406 170864 208890 167770 134651 261421 168452 154589 156739 135101 142519 197065 202182 170769 183522 179657 232686 188237 153831 176154 181687 160097 154472 186303 130287 189968 149277 192012 183262 212099 216241 172443 211447 199347 178590 158006 153913 155578 182917 155455 172237 205506 177830 201134 239934 0 0 0 0 0 0 295181 278502 270181 240331 260571 235757 Medicagol 184483 150972 89929 126594 184326 183648 118463 133094 0 138018 192916 213813 126606 124414 0 129032 177146 170356 125129 84257 0 121136 207835 183036 93767 95584 120198 89183 213296 122326 0 81131 126609 81615 181451 104796 84848 57673 186294 232559 242146 242864 200001 174428 101933 0 176632 227443 109516 305860 143884 274222 175051 200021 116547 306458 164540 0 0 0 0 0 0 130105 125646 121688 124115 147529 147722 melibionate 504667 631500 565210 555590 585884 560023 529445 580684 586513 526943 606798 495399 602203 615384 511666 518322 557262 524471 605273 547726 544405 525700 553224 459049 633640 615676 479757 636913 462825 562602 606211 662217 479659 564984 427589 721324 581521 711757 497665 615466 485748 464605 511982 760568 559716 522521 414747 399101 600338 482503 552180 552465 519004 454449 621404 540609 454724 0 0 0 0 0 0 694622 672694 694005 711136 698378 673115 meso-Tartaric acid 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 92047 98329 117171 101873 80695 104170 Met-Gly_1 1467919 1531089 1681149 1641876 1428122 1426719 1568145 1403072 1514627 1786592 1438548 1460932 1412531 1571215 1499309 1394684 1295391 1508963 1080248 1659877 1457682 1668107 1435347 1299549 1472209 1773754 1513858 1488081 1564994 1308590 847579 1170261 1240780 1154924 1758451 1097269 642156 988999 1187757 1163791 1562317 1301878 1382804 1434723 1364318 1648491 1664386 1889295 1638618 1375616 1823807 1807722 1274432 2042798 1347345 1777270 1532419 0 0 0 0 0 0 1555239 1654311 1295449 1263027 1143343 1835659 Met-Gly 2454954 2184090 1707943 1620679 1667712 1554686 2916749 2259724 1577133 1474346 1491661 1228713 3026621 2224183 1716350 1294220 1513819 1278657 3095959 2106547 1700850 1432910 1405596 1333675 3233989 2455277 869574 1530670 891512 1698246 3295561 2479632 809141 1607052 832361 1878202 3648859 2621646 796508 1021165 915288 1027029 1731861 3423205 2333316 1701390 941519 915266 1787414 923221 1501665 919474 1441080 871967 1739739 938693 1190343 0 0 0 0 0 0 2037649 1961549 2002938 2169083 2056001 2084805 Met-Gly-Tyr 1893043 1895027 1254181 1544327 1440102 1646398 1825654 1624714 1341546 1348048 1513871 1332908 1859689 1549023 1563874 1386146 1312585 1359594 1721434 1597631 783658 1508092 1517927 1576468 1946627 1772136 1642601 539153 1713730 1507804 1874418 779998 1712362 1515585 1483562 1487792 1695013 530981 1676880 1571235 1516966 1529614 1677539 1900119 1695294 1531553 1705390 1843380 1513743 1617800 1707848 1616228 1571997 1608752 1450640 1788996 1427963 0 0 0 0 0 0 1609389 1662812 1483865 1412826 1526687 1424353 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 142667 96999 100866 97538 80249 117249 88322 114807 103324 117853 98601 113270 117688 117214 98240 87735 106690 128463 122381 83234 89734 67709 82780 96802 128078 152691 83024 132484 105022 90076 159445 119372 133247 81646 108066 109300 0 67657 102603 81574 84677 86816 170937 63696 112293 82580 67562 125244 80647 116821 102381 137955 88676 80385 76055 119156 85980 0 0 0 0 0 0 96786 121187 108532 112353 113511 123991 Met-Met-Val-Tyr 278545 319430 315655 251419 321768 297677 405063 339536 255262 347684 265965 309658 458994 394304 226720 248379 298032 245285 609641 428581 286121 319013 288246 247004 459109 434670 451047 419893 395163 345591 605058 644212 566363 484621 429310 349519 697518 726793 548976 548707 494720 513031 384083 306271 244739 227536 405639 265171 260383 252660 271259 307145 252589 316188 257671 293599 268440 0 0 0 0 0 0 369882 349138 462662 439266 369980 401332 Met-Phe-Val 221384 201256 190018 172163 132348 130753 195367 205776 220395 240310 189977 146443 192964 179012 253420 198867 186262 133651 144145 155322 212608 163109 181158 198610 125678 133534 164856 134569 128167 71076 66653 101397 88205 81315 83111 62028 0 75768 60969 50687 118777 57606 214370 200199 157865 248001 195606 227166 145551 163631 226148 132252 154560 124516 128223 114308 170971 0 0 0 0 0 0 185463 134116 161364 122928 111688 43875 Met-Ser-Ser 249290 308508 212156 201247 197426 168464 420880 302360 204334 207649 182186 150854 332188 281941 200299 178904 257401 105981 384077 281334 201074 195241 189401 132508 352128 308041 106812 235043 118782 194630 285262 307052 79166 220830 108724 245562 340924 296845 135095 116243 150298 108481 219767 409163 306568 234558 84205 134790 203163 126837 199839 118066 157584 117043 219132 138988 140727 0 0 0 0 0 0 226308 237521 324840 207915 233308 212837 Met-Ser-Tyr 2037246 1832823 1390793 1613548 1168522 1577050 2402056 1926789 1267105 1488241 1554036 1706487 2193254 1642260 1585598 1645988 1586716 991424 2070618 1689179 2207294 1414483 1476483 1340183 2107072 1839653 1177627 1387649 0 1560850 1904793 1811803 0 1504156 0 1504478 2927538 1878372 794971 558292 0 0 2099571 2857347 1913827 1564758 0 811964 1451559 711584 1467123 0 1761355 0 1156197 870137 1346805 0 0 0 0 0 0 1728774 1915139 1507842 1633058 1537447 1950206 Met-Thr-Tyr-Tyr 257167 287346 280362 318032 389613 427616 341447 386727 329860 295156 336135 407631 325438 416391 300491 280963 346192 421084 347523 350532 329391 338385 336697 405382 357234 312447 332337 311833 407046 447212 286381 264635 342769 320592 472419 477785 249351 261322 365359 342400 439302 477915 377945 322876 338504 329881 333670 451127 374073 426550 391696 409988 335635 527642 376340 508243 473383 0 0 0 0 0 0 342562 310123 368817 321679 437036 583639 Met-Val-Tyr 21200000 14500000 9747079 8374738 8622454 8300890 20500000 15400000 7894064 8089656 7676046 8068163 19300000 14600000 8240048 7830979 7730519 8028085 15900000 13100000 7435254 8225243 7779727 8223260 17000000 8929634 6547467 6051569 8352348 7297179 11900000 11200000 4630612 5616992 7123295 7087262 15200000 9011196 4780766 5162400 7674592 7691942 13000000 21500000 17000000 13100000 9623398 8720391 9865870 7989322 7066531 8293119 7679261 8705238 8391094 8737996 7870105 0 0 0 0 0 0 9083305 8683940 8449253 8577185 8597351 8203156 Miotine 1547085 926788 1453627 852461 878546 1569035 1588513 796335 2264229 1530621 908393 831839 865986 1067730 902047 1514436 1398183 736951 883905 720349 878780 1672819 785129 1015137 963565 793123 1107417 768017 923068 626199 900683 771528 841534 785097 784922 1051385 859743 886067 843653 992098 842899 822406 1411984 1138703 1027803 1597059 1194751 1078057 1096761 791098 2141906 760538 1135002 1303151 751809 773044 1213581 0 0 0 0 0 0 769949 824530 1093686 1155451 1749826 900995 Miserotoxin 1284804 1450223 1096522 1094329 1147550 1145998 303981 247866 508771 523894 420004 448277 0 0 197428 219967 195298 216543 0 0 0 0 0 153592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1176604 1324495 1154408 1136252 1098773 1161320 1322084 1103801 1042072 1219166 1071294 1128095 1290853 1278409 1133251 8371 0 0 0 0 0 288937 291022 307422 321508 356621 323790 Muramic acid 429533 349345 267267 332514 257879 272871 376066 441179 258158 291496 371021 246995 554801 461849 228887 254050 285060 282422 464383 487533 345740 303034 379197 248687 572239 471843 303529 376995 301335 384029 580533 523449 372051 482329 299643 408576 538660 510439 340571 424206 370498 356364 374603 502338 352444 213746 317262 228146 278132 200014 314432 307238 283597 224691 305793 245140 260827 0 0 0 0 0 9745 325584 271819 375293 336028 374445 379204 Myxochlin B 3007816 3464504 4330409 4632570 2900473 4558284 3182736 3346527 4525633 4647378 3335634 4541647 2368583 2800292 4028571 4744605 4167073 3937799 2174151 2106576 4239255 4989926 4017779 3936952 1756566 1794331 2284915 2555089 2897499 3484289 864645 1217150 1235608 1659107 1730046 3858951 666238 997498 1068376 1405923 1788700 2278909 2855299 3297787 3198385 4802903 3553689 3188988 3583249 3512202 4452861 3183585 3976607 3156112 2689137 3064463 4089479 0 0 0 0 0 0 2887901 3047411 2847481 3698116 3864137 2687303 N-(3-oxooctanoyl)-L-homoserine 1944415 1623031 1772997 1959989 2003854 1742061 2095187 1727751 1905513 2172342 1870152 1732736 1980188 1916116 1698933 1884241 1935960 1704674 1912235 1820714 2132438 1914314 2047085 1628027 2352764 1927596 1639048 1804114 1571665 1790492 2666358 2224115 1375991 1909360 1576179 2261376 2687113 2410026 1562420 1602721 1663169 1749904 1805843 2339249 1792726 1928470 1243707 1232258 1473773 1147526 1979865 1271924 2008286 1390332 2101506 1690410 1849345 0 0 0 0 0 0 1771098 2006457 1815157 2038909 2027149 2025832 N-(4-nitrophenyl)validamine 220245 249476 285609 293525 252742 296846 223940 202807 275220 300275 293153 293504 239768 199005 236282 280517 347308 269011 229397 184580 248894 291909 276543 312792 247040 255918 205438 253096 230996 231734 243757 254233 228422 277187 171496 195292 224854 289461 256184 227798 232158 168186 241293 197137 294376 317335 250468 190731 239093 193992 353948 231145 265209 229124 191185 183501 276256 0 0 0 0 0 0 298313 266269 204010 195814 265178 279074 N-(phosphonacetyl)-L-aspartate 678409 783991 701207 624261 605634 629042 745224 864190 535694 551666 540160 496743 765533 814982 538910 488232 645315 543882 661369 819286 496146 485426 607313 500155 713309 787407 694870 631134 881962 747256 709044 785012 609381 578303 906665 764913 686067 844702 646196 713261 932183 767686 796843 757776 762973 499907 817988 829372 747782 804697 564145 829949 553025 795898 856920 866206 545429 0 0 0 0 0 0 674462 627144 663629 644627 710793 726692 N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine) 132759 143104 219255 204735 167433 142582 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 224858 192173 196192 198704 216693 214329 167102 171255 212056 188335 165467 208592 165164 219692 211984 0 0 0 0 0 0 0 0 0 0 0 0 N5-formyl-N5-hydroxy-L-ornithine 3381472 3228906 4646148 3184072 3112406 3321270 3395235 4850450 3514611 3355749 3129732 3748488 3343845 4428053 3040467 3249616 3277132 3847597 3176227 3124935 3003705 3208167 3128985 4116006 3329805 3204917 2949453 2913626 2926262 2683488 3189847 2995338 2900830 2839675 2833065 2899900 3137413 2996903 2871902 2860014 2759665 3183647 3109577 3503274 3294501 4740370 4404354 5790299 3971413 4224994 4354187 3740777 3342311 4358561 3231794 3349145 4081387 0 0 0 0 0 0 3201809 3135037 3205519 3114814 3208264 3109595 N-Acetyl-aspartyl-glutamate 598193 542414 444933 501696 484369 506376 483418 505954 405756 525760 461168 468447 480381 492321 514997 492244 547083 507546 551564 494851 461551 574150 522800 529312 478905 603434 517621 500369 487050 474493 449396 528151 533642 436972 459846 433815 478503 485042 578060 476734 488512 457967 492559 543775 452534 487845 512488 557771 490754 556497 532909 482124 585148 509976 438255 501138 493168 0 0 0 0 0 0 558435 443590 548901 554769 460969 562305 N-Acetyl-L-tyrosine 1046682 1128485 835471 849573 912815 829300 1267471 1074023 723682 752913 870439 607813 1413374 1127734 809032 833145 747367 611729 1258149 1204035 868128 804848 794733 531794 1480875 1207750 522790 1162092 407392 941500 1781716 1517281 490574 1112885 478272 1158920 1587153 1366313 543343 509212 444176 513959 1018285 1564180 1004524 757000 366498 427973 904791 465689 797776 390708 816912 468698 986044 489665 635343 0 0 0 0 0 0 1197032 1203504 1141809 997106 861477 1056130 N-Acetylneuraminate 789426 888373 1034949 842799 872925 895906 809030 964997 938266 872696 858607 898033 732182 865501 943120 826783 855420 974064 810978 783425 1038836 936288 841061 942671 890780 806056 882619 1027421 933317 862700 813910 851358 956497 1098076 819242 1028004 768613 824058 1015824 949195 927081 959230 845992 851271 746523 943447 761540 831140 959818 848780 985876 836970 833706 801792 966378 902067 878761 0 0 0 0 0 0 892768 864431 856081 940224 935622 994857 N-Carbamoyl-L-aspartate 941353 1206818 618000 673794 706454 525629 1856140 1640555 561744 528033 526009 254611 2072829 1457659 638558 462844 588401 281952 1984778 1416256 655844 576395 558313 247324 2125552 1617107 162381 817312 188879 886820 1940138 1844394 126578 1001397 102239 1056055 1878441 1803943 162701 232582 175805 238660 739763 1917967 1238524 554471 142242 137786 760267 157245 551408 154173 494189 89127 765732 160071 226218 0 0 0 0 0 0 955365 920282 904485 943070 905364 994231 N-Feruloylglycine 435055 509557 419103 500554 461620 502497 452580 461383 438454 493215 646449 529547 425001 391185 522276 403077 452707 482613 521541 383505 470049 514225 428593 445037 357626 434442 497214 397554 578152 366654 534134 390675 538673 416115 414353 366860 370949 452334 484501 382336 527106 512828 493027 427046 526714 489449 454292 500615 375073 373023 517529 468997 347952 529701 470706 507662 473061 0 0 0 0 0 0 434520 540743 463707 467252 443201 450121 Ngamma-Nitro-L-arginine methyl ester 116589 93239 87220 123412 107204 125042 103673 101390 88849 76021 121069 95636 104386 113003 90483 87062 103885 106311 112506 126462 101873 116530 129093 139797 98417 106615 128697 111432 139216 103489 105023 128298 109400 117400 109496 107307 105991 124776 123105 111487 125221 98686 121277 80830 124046 99121 141411 137468 96474 126815 112912 126933 103328 113768 108090 130111 115876 0 0 0 0 0 0 110207 98822 87975 104955 114710 114705 Nicotinate D-ribonucleoside 157030 245825 287950 204527 291792 242053 170378 218284 215379 172542 197428 170968 148796 230518 186486 218457 213058 197264 175150 174025 175018 173791 228998 231062 206584 220057 188866 253044 146652 209491 151529 165289 202340 235543 183497 362349 185304 204435 214628 249911 238293 206599 175170 188933 216392 180212 167268 231696 214569 219577 249803 234298 229535 168783 271675 224358 204477 0 0 0 0 0 0 219694 218213 222318 260301 179073 218313 N-Methyl-2-oxoglutaramate 444931 472017 398516 416936 407986 369538 544286 494576 480155 448836 360790 386402 564542 501771 411114 364230 405025 370999 465495 467261 502147 333566 404999 260946 566559 455890 300293 451004 270275 424350 551974 418261 351937 515826 278444 453897 539451 377625 298741 419816 350702 377153 399313 634115 345694 401308 301186 312864 452204 271882 379678 310293 376892 317890 397198 289444 370844 0 0 0 0 0 7653 367372 483166 417549 448223 456831 436658 N-Methylhexanamide 323798 266426 344560 280191 306889 365520 166732 237263 327655 338508 405017 324388 253533 220455 369038 298824 293024 384139 186462 189442 387737 369903 349375 306625 169322 227651 240713 304478 261991 266884 156995 225399 296178 255417 299546 251648 227107 240986 314348 275553 270739 336702 259058 236507 353857 313628 316574 301693 403758 343142 355871 337438 304960 301239 299813 517336 287393 0 0 0 0 0 0 337768 288149 242987 315090 325089 345120 N-Succinyl-L-glutamate 1479331 1223889 1186867 1249991 1321335 1341713 1320256 1373996 1297766 1509070 557982 1426929 1245442 1230173 1184036 1471878 1380068 1474633 1386592 1175055 1245410 1605795 1432578 1530354 1523527 1345037 1262425 1281906 1233041 1022465 1319996 1316681 1183407 1201846 1173515 1005601 1368660 1234217 1189457 1311202 1194545 1152860 1176958 1458465 1161556 1228321 1401279 1262946 1120514 1254708 1495667 1180644 1468692 1216174 1107304 1197851 1588017 0 0 0 0 0 0 1401119 1367899 1320566 1260395 1250876 1310226 N-Succinyl-L-L-2-6-diaminopimelate 341481 447628 466244 452335 370380 420893 275666 357564 483095 354433 311678 379227 256027 359111 482521 330270 323427 423699 314642 337692 564989 402403 339258 428056 277364 383364 421233 519175 405961 555052 258662 354580 362063 560186 387147 610841 278879 269010 406988 454856 439271 438901 363007 331104 279961 529697 392236 451214 469733 352334 387081 359627 308336 411185 523176 412778 453704 0 0 0 0 0 0 325251 437861 467013 334466 367502 420080 nva-FMDP 939199 951207 858338 881957 977464 967911 911139 914352 833490 967831 974240 928934 882585 1055812 501283 970203 952011 1003016 936404 949109 1024098 971475 888150 915669 852266 1012070 954469 902015 1010947 983392 918109 890416 836521 872607 894963 894805 869949 866599 792944 896643 874063 901775 905146 1003088 973014 1041175 827651 801706 947191 856288 1009969 864974 795409 737372 798849 800237 863162 0 0 0 0 0 0 941633 958775 932014 951656 973456 616728 O-Acetylneuraminic acid 647347 773457 763204 608661 686722 751729 682094 814965 675510 636360 529859 690591 776451 675055 736429 460909 555635 756441 767206 695715 833187 621340 561754 612272 877320 693529 747011 740891 656338 743086 760016 836909 756572 674141 791300 839209 771901 748699 780265 772872 704731 829028 978225 685200 687914 629432 705037 821407 697462 902304 553457 683283 459436 839495 709401 755325 681957 0 0 0 0 0 0 727062 753623 695445 760044 828310 679366 octyl beta-1,6-D-galactofuranosyl-alpha-D-glucopyranoside 603761 584095 635059 680580 604492 589242 410586 540889 620719 577849 605368 577106 506595 520383 586728 607152 572792 579076 412410 454898 499452 527049 479358 705714 332411 353685 551042 435564 471008 430675 290976 312803 380327 279939 442210 441963 238616 323921 215307 295865 434109 477508 629811 581868 494531 616845 523638 498773 479699 512981 613449 528848 568641 526516 545845 527805 520053 0 0 0 0 0 0 388918 457967 534837 475526 448637 381346 O-Phospho-L-homoserine 256204 311142 249743 206263 241734 284782 332799 343671 215023 233382 242742 262560 367170 330392 225384 233880 275373 271877 417165 320145 201416 252757 291757 249804 397074 424843 452828 326224 338700 244862 398113 352428 473983 290886 365252 333993 306549 346012 374151 397928 377673 387260 284878 428025 294196 195952 358463 274714 264989 288282 203283 384540 263211 298538 207556 310379 227547 0 0 0 0 0 0 365796 327387 331982 354181 394238 413536 Ophthalmicacid 264845 280651 212083 273989 305356 275214 247596 293639 240434 272367 283049 294254 273232 324708 299991 235121 238336 289250 320730 240388 312182 372672 318723 262521 300758 246126 347678 215121 599412 348109 328492 254801 310423 312215 434031 348681 289747 280003 371639 376247 352069 352429 309925 274186 263023 276041 273281 231498 304366 213207 269367 291063 244368 214681 274639 267225 255983 0 0 0 0 0 0 320184 393456 287071 356335 296278 307154 PG(32:0) 16630 18003 0 0 0 0 24686 31089 0 0 0 0 86784 83879 0 0 0 0 249141 348531 63293 43100 31266 0 102762 123751 116283 72059 208575 188438 576971 618001 383632 322814 1624959 1595104 896952 1154195 609765 473326 2478519 1870221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301671 323489 335752 324593 335889 319787 PG(32:1) 60619 46967 0 0 0 0 34741 49138 0 0 0 0 140431 129226 29203 0 0 0 298996 399166 73784 67768 57165 50346 215140 226301 154003 91380 446439 366257 725340 775285 451312 366019 2414051 2263318 1075716 1091406 546748 509998 3166751 2432355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399453 409488 410123 433006 408543 417685 PG(33:1) 18493 0 0 0 0 0 31657 46295 0 0 0 0 116036 125303 0 0 0 0 285810 479071 49072 46140 23504 0 214883 227805 129377 115501 338627 285066 925231 1002521 536076 491122 2022210 1944015 1325177 1447051 737953 703470 2528731 2194374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413375 446069 427390 476123 473453 467334 PG(34:2) 244289 168533 20126 32206 29068 39732 121479 153415 25898 0 22876 24898 302483 319323 56797 27688 0 22212 654215 921708 193065 132884 99903 84820 436692 461538 307242 247688 1184374 875105 1364794 1452734 890959 833233 4789682 4292601 1899342 1890750 1140197 1108286 5980252 4499953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808082 871411 839510 882492 847277 814610 PG(35:1) 29127 22249 0 15683 0 0 74508 107007 0 0 14260 0 255230 297544 23713 0 0 0 686355 1396816 126942 126378 25174 21882 432617 486922 322585 370912 534037 454324 2441260 2660234 1692138 2352343 4365430 3847475 3742973 4217463 2643526 3394557 5698309 5236653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053988 1185934 1141802 1163982 1224796 1123792 PG(35:2) 0 0 0 0 0 0 39965 60701 0 0 0 0 125491 123720 0 0 0 0 265203 471292 61485 52323 21494 0 239684 225227 119766 116522 379434 315985 726123 774143 504350 488401 1985917 1803677 1068354 1064219 707924 708978 2312151 2109801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382676 391881 367790 413636 384351 373598 Phellamurin 0 0 358717 349928 653031 635199 0 0 310105 428888 631271 659836 0 0 421773 397867 747365 811199 0 0 382336 437753 733112 683067 0 0 515006 394571 792828 638338 0 0 496491 515991 724162 791442 0 0 485535 474597 679711 749676 0 0 0 346917 425431 478284 508082 577115 446193 897588 773683 708599 841628 951685 786302 0 0 0 0 0 0 484194 401462 405590 418526 396812 352626 Phe-Ser-Ser-Ser 220733 190457 236027 219086 225236 230078 222638 184515 257157 229521 254015 265667 175031 189387 256718 232629 223192 240524 201075 199453 270732 283407 212623 251718 180714 144203 164268 182526 156561 207200 133177 151972 137186 161192 149661 185339 142773 162630 165073 139647 174161 172162 222144 198935 165899 263051 259696 248227 219926 242717 258121 210286 268561 177115 206099 209683 280682 0 0 0 0 0 0 237892 189899 204034 192288 236311 228128 Phe-Thr-Ser 1378390 1133121 1681552 1243454 1327872 1394306 1317945 1205113 1166488 1317683 1223985 1587281 1432763 1101148 1398277 1443647 1221532 1337701 1030610 1150162 1209605 1676335 927605 1132489 1120347 1486262 1194070 1097747 1229852 1079073 1354574 1150934 1353062 1344519 1511182 1445766 1877097 1262831 1471330 1186759 1056785 1604320 982012 1225754 1244329 1689308 1175024 1238335 730656 1338443 1551643 1022519 1237786 1435576 751220 1179721 1676440 0 0 0 0 0 0 1264509 1287518 1273829 1210584 1287928 1704222 Phosphoenolpyruvate 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 127909 135189 138697 106553 126718 112947 Phosphophosphinate 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 196401 0 0 0 0 0 0 354201 256271 505548 0 261475 457055 408763 448400 424918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 504505 613258 783124 689249 690059 689038 PI(32:4) 352783 361566 355435 446164 392731 381151 322072 311360 409112 432426 400080 457252 242986 274716 416624 414078 393600 508574 128718 120721 224755 300248 317563 446899 72550 71743 0 55346 136964 146828 0 0 0 0 0 0 0 0 0 0 0 0 338403 373132 315672 427561 359586 413232 332146 394103 453204 349923 366656 374730 352471 388251 454787 0 0 0 0 0 0 191913 181724 202244 177264 184737 160346 PIP(16:1(9Z)/18:0) 2963979 3007773 2925637 2890233 2808031 3009399 2956072 3229578 3042933 3067539 3097906 3028429 2866140 2886732 2878574 2877967 2918315 2942397 2527140 2359772 2791720 3005896 2826439 3127610 2330924 2603394 2405051 2236551 2732398 2365216 1478677 1898786 1291374 1355099 1764353 1909715 1058516 1309985 981916 1009621 1594070 1617207 3241787 3078561 2848509 2952998 3190710 2971591 2988662 2864385 3101761 2798778 2753823 2953836 2688841 3002553 2817769 0 0 0 0 0 0 2372406 2440836 2319757 2290940 2429752 2240140 polyprenylpyrophosphate 0 0 18400000 20800000 34500000 37700000 0 0 11900000 16700000 39700000 46000000 0 0 11600000 19600000 41600000 21700000 0 0 12400000 17100000 39800000 21700000 0 0 13000000 18800000 39200000 20400000 0 0 13800000 22900000 35700000 44200000 0 0 17900000 13400000 41400000 41000000 0 0 0 11900000 22400000 14500000 25500000 24700000 22600000 44400000 42500000 40600000 47400000 44900000 40000000 0 0 0 0 0 0 8743957 15000000 11000000 18300000 20100000 10300000 Portulacaxanthin III 485525 510174 511188 472360 480064 523731 448153 541983 511902 535742 510847 573969 498793 505883 482633 456948 488932 444441 430873 414985 474076 564596 485697 526395 488112 468860 462205 446867 434100 456143 462487 520149 420255 473849 494430 471474 570886 431100 452750 606349 475086 420278 482187 511688 556352 459603 494895 464142 463631 497893 517026 500028 513646 511913 467386 452833 529435 0 0 0 0 0 0 434602 495116 525205 485913 563414 487297 Proacacipetalin 1930408 2299373 2484780 2760983 2489810 2535971 1909796 2074061 2548531 2163985 2065052 2535462 2333511 2137847 2472880 2401710 2535027 2468976 2128627 2152425 2566362 2452145 2371766 2642949 2015102 3028781 2460516 2640124 2665681 2969177 2317231 2289655 2375797 3122817 2416842 3234168 2109067 2353198 2822232 2762260 2832183 3134565 2392858 1987932 2020649 2517167 2702988 2249857 2326941 2444260 2073994 2746329 2231877 2460613 2709893 3145184 1968987 0 0 0 0 0 0 2541435 2338010 2269530 2185598 2626727 2635128 Propanoyl phosphate 241802 257409 186253 197894 234488 211456 352072 427302 308027 332228 335295 383603 246241 353878 420560 402415 355604 381496 214801 213809 403421 439381 480146 464789 152636 188583 319440 338377 375807 366772 121887 133402 160947 206396 262774 280971 111796 116605 138758 183295 267985 246614 236600 222348 238373 238694 188875 229405 224969 189450 221347 221508 171974 232032 235248 200363 224997 5870 8788 0 0 6861 0 305456 237278 245386 300498 275224 330425 PS(19:1(9Z)/0:0) 1812950 1954325 1918280 1823231 2098287 2162243 2091474 2180270 1606971 1732910 1756160 2329785 2017648 1829154 1645965 1875656 1850913 2160474 2159365 2219136 1997586 1920828 1743071 2454683 1847047 2101401 2555197 1916717 2343355 2398104 1341937 2035914 1896748 1444231 2066004 2200902 1337434 1292672 1643095 1876259 2082109 2168953 2011661 2120212 2042304 1896822 2546266 2169224 1801603 2272967 2119075 2189028 1729454 2496746 1596795 2504599 1716257 0 0 0 0 0 0 1920768 2073020 1883263 1947893 1952294 2058155 pseudaminic acid 389790 381013 424780 442001 379936 412455 336132 335900 341797 389933 350943 307340 328397 380059 372010 275462 435882 372815 384212 358611 352528 383591 402962 345435 424159 361476 468869 377675 583602 324971 421818 439147 536887 405203 514699 448880 369218 462458 520461 510355 438758 531093 432542 347490 338298 331115 407691 407407 350150 420677 330880 398799 401929 453892 420025 492261 349446 0 0 0 0 0 0 339978 432337 339022 341185 377347 431986 Pseudopurpurin 180234 163238 124122 181356 194869 165736 0 0 0 141430 158831 187483 0 0 113938 207005 218624 278726 0 0 0 0 203879 271480 0 0 0 0 115797 0 0 0 0 0 77856 0 0 0 0 0 0 0 332006 247708 362857 151756 557061 613159 296728 756285 310044 882883 387523 627615 319849 701731 419456 0 0 0 0 0 0 0 0 0 82142 96909 134794 Pseudouridine 5'-phosphate 485926 539417 427597 393719 443783 436510 541628 631099 442115 446251 416211 513989 831721 630715 470058 408764 406957 405227 744250 522706 467341 460264 451618 513228 790958 753194 589955 513040 469465 414114 867797 827757 565756 585380 516281 515357 853040 878737 653905 581665 525011 545571 552093 603067 609058 395757 495250 417531 422627 428455 388786 446708 418410 376502 512217 453093 412617 0 0 0 0 0 0 605558 582555 566921 685354 545672 568127 Pyruvate oxime 164421 200594 204612 181095 231979 167958 232415 224168 206606 192410 214672 186142 267525 203978 180464 184187 225177 193167 242213 196789 211437 180232 170195 173778 253987 198181 135583 204457 164805 195241 202650 228656 179272 202565 138199 183146 192711 216398 155719 135195 215770 150997 189040 255049 214074 174737 147505 187764 171695 171030 221206 164735 188850 127511 207283 154718 172382 0 0 0 0 0 0 184486 246603 168732 213131 221452 188179 Raffinose 679210 703978 660274 734702 791677 886389 755703 789202 813953 840747 754617 956858 755717 842957 763849 682738 740738 872859 732572 758293 844315 774084 757559 924076 741478 846562 809058 738129 873529 780203 787340 882898 962636 882894 863119 1010018 659971 950046 762308 853072 760507 904622 812066 772218 767635 844808 855766 771946 751851 808394 738254 742729 664410 855028 916246 819004 830511 0 0 0 0 0 0 1540176 1557431 1488740 1503763 1465098 1364406 S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 468049 567717 615636 553549 493254 610404 543415 495491 499200 511047 604679 629777 510650 758464 537365 582624 562487 668153 395831 407049 582375 555447 705856 647260 510086 506220 445328 444750 522277 404248 456976 456462 525023 475625 513379 476172 527383 559867 465481 445202 643515 662187 758846 477433 552012 603456 778462 523527 529190 551084 487293 554996 552021 603534 608734 688979 840373 0 0 0 0 0 0 470207 556537 470744 477746 417758 640955 S-(3-oxo-3-carboxy-n-propyl)cysteine 226130 271526 239012 339369 325796 249291 291794 327647 227317 209473 199691 273852 267125 311824 233210 207118 250717 218817 283001 269392 267801 292410 204036 271559 292543 273233 140066 229335 251707 224603 267351 227954 172736 271466 176944 311637 246066 353845 165121 141797 229980 207042 243916 258835 255314 307313 177267 285924 272996 179826 227247 195735 240566 212345 279307 297572 185166 0 0 0 0 0 0 326296 231946 241615 222387 260486 366583 Sarracine 860066 710464 896030 825477 789105 982827 726640 692107 851260 845749 850198 896806 755567 1020261 793906 752629 830034 1120558 680983 664981 845063 1080764 828235 831869 721979 928733 913605 737241 734699 756279 428877 582439 508205 396179 747635 859097 176886 298039 286178 353800 636656 862439 826555 696495 702205 784962 732276 959170 795297 726287 949020 898370 947986 721001 795868 1054658 935140 0 0 0 0 0 0 841179 628214 787097 772373 929013 971816 serotonin O-sulfate_1 766647 921401 880309 725107 923969 975004 861782 934206 863761 1054246 975657 1171610 1055666 727576 778588 978922 980486 1016593 674736 837058 822973 976301 876843 1083540 917850 924219 886599 828973 890280 859085 806044 873803 747302 872452 873752 691493 780028 1013736 1018959 892285 836177 699881 918068 738631 770787 765830 569076 591590 727627 894498 855412 474923 708387 440332 780305 627756 866767 0 0 0 0 0 0 823090 751354 857255 748075 980516 864971 serotonin O-sulfate 461789 490596 482761 379555 526174 529308 541729 429727 483114 492889 461851 525110 416487 448278 506055 513480 464103 566172 432919 541467 691697 491338 509529 541196 512416 474928 436364 402834 470366 480015 443172 437882 515640 370503 395719 354293 472907 454673 449607 413654 448247 442634 407936 456654 414629 574019 520514 432777 398626 383216 496928 364850 486529 440332 399116 394478 533122 0 0 0 0 0 0 489233 455880 464294 484663 465675 500661 Ser-Ser-Tyr 385992 407364 418501 463488 431478 375360 481157 411881 521394 418794 478085 446341 491143 453065 533757 414439 393671 521662 511488 387062 478399 492426 512338 379545 413140 498646 470550 449377 483264 371790 675129 566856 623509 623562 462786 556774 604246 649401 587000 594112 455616 609057 437495 442393 393956 443891 368282 326412 464326 357688 425817 384837 413007 414434 372440 370872 433950 7461 0 0 0 0 11089 423673 482787 496434 496313 567359 523255 sinefungin 147484 149664 148108 150434 162007 148094 199420 160312 145667 150129 153113 142787 187217 153444 179282 145092 143279 147859 168702 173794 154877 126713 152941 143143 163209 162240 147841 134071 153128 148969 185552 190376 141394 176356 148041 161080 205678 198431 132255 170296 130898 140835 153243 176527 167068 147748 128269 146646 128702 161979 172561 154718 135298 142859 180205 132140 132586 0 0 0 0 0 0 134936 154257 148637 177645 187797 154842 sn-glycero-3-Phospho-1-inositol 1576253 1774620 1511137 1488281 1450795 1576122 1091546 1287331 1055032 1233077 1119944 1345698 634226 667741 1524730 1507100 1507340 1675954 284121 313102 772720 923935 1413470 1542493 139086 115786 267212 369298 458174 535253 110773 86214 128083 105535 120169 107361 0 96786 91686 154177 67328 114033 1703191 1760419 1685770 1569555 1700232 1487964 1727888 1596150 1570232 1586007 1650625 1550403 1735431 1725749 1524680 0 0 0 0 0 0 939362 860885 856736 847686 884759 817851 Stachyose 413316 412334 353576 379000 450198 469046 337281 396387 364334 339794 353955 417860 364029 279309 431869 335301 323511 393044 402035 294370 406868 305205 326500 388118 294354 378271 346336 383021 414288 403518 388606 383577 404693 531744 382968 401912 361379 376013 314205 447608 422963 403331 358643 397045 389035 333590 443540 414086 416918 414422 346532 367586 313315 432634 418167 406307 439165 0 0 0 0 0 0 1248718 1190133 1224430 1237017 1127664 1174295 Subaphyllin 27400000 25600000 18000000 11400000 11600000 11000000 27700000 18800000 14100000 11200000 10400000 10900000 22800000 18700000 15600000 11500000 11200000 10700000 19400000 14100000 11800000 9987115 11600000 10900000 18200000 12200000 9649812 7514210 9778836 9513878 7912779 9414306 6857835 5179683 7294920 7570429 5459328 5258985 5309687 4272142 6801459 7094041 21900000 36700000 22200000 10600000 11600000 12400000 12100000 12100000 11000000 11200000 11100000 11500000 12000000 12000000 10900000 0 0 0 0 0 0 25400000 17100000 10900000 9183381 8963254 9579692 Taurine 153223 186424 204102 172206 162953 195982 188823 201491 208434 173908 163972 205429 204803 173894 213783 196717 153496 180336 158235 181589 181386 181372 159559 188873 213627 170328 156465 172557 151608 195221 221684 216690 161238 181273 137019 163254 183063 213290 156242 183345 201090 164412 160080 179327 166970 187540 181221 166105 199653 178129 162804 158924 147402 152120 189869 157066 154129 0 0 0 0 0 0 198975 197266 171553 169344 166285 155439 Thr-Glu-Glu-Glu 169772 118519 154465 143120 115725 137859 121753 142364 165511 164180 127726 175617 144954 135206 174918 147064 150598 156113 149009 102324 147923 192548 133208 165384 126023 126603 119481 109238 122079 81706 96209 96424 82969 83141 109902 103342 100226 86161 65751 56070 89876 88570 112071 132542 122636 172571 150832 119675 103913 107657 164005 114791 115722 104777 109221 125572 127751 0 0 0 0 0 0 295395 249605 268134 294107 283855 266801 Thr-Pro-His_1 462574 435589 536212 462171 609496 643096 488018 730146 451575 438331 476254 456030 504558 611521 474690 418881 499056 459266 450648 527700 452030 475808 491979 573477 622475 462033 506824 531246 565837 449094 541967 623894 647782 520286 527829 562282 499301 636782 624983 647177 609395 543790 612875 525109 562171 420629 701086 549750 578561 584019 441692 629389 487002 651608 641468 611345 574410 0 0 0 0 0 0 536298 553014 575477 529874 655098 550722 Thr-Pro-His 682630 795926 663137 691505 692304 691250 687358 731788 576379 590107 654197 681729 749421 817819 606945 638040 678205 649003 681002 636381 673701 592159 724070 640467 760757 702714 760242 738287 798983 671109 778777 766754 801697 723272 712323 715745 674310 780152 816242 816042 820025 817320 748639 723089 768680 657946 771727 766755 696396 768538 653673 743992 738951 914679 755612 784451 580670 0 0 0 0 0 0 736703 742220 760563 780351 757023 733433 Thr-Tyr 143225 175797 151032 160496 128608 125681 123740 153009 107276 97057 60870 76287 110888 141167 149078 152844 157508 107045 121919 102339 103634 91667 196625 123883 0 124231 0 113386 72721 147276 117542 101489 51362 110179 50890 129394 0 79351 0 61586 0 79396 202522 177061 152072 154725 84939 72157 205002 107790 161539 110768 184295 90283 221247 119032 128292 0 0 0 0 0 0 119459 122835 130332 103355 89872 102244 Tremulacin_1 0 0 1028676 927114 1298461 1390384 0 0 1129882 879416 1398202 1593982 0 0 1052913 1049312 1553902 1629861 0 0 1005364 756559 1544768 1569917 0 0 920920 931288 1125203 1340367 0 0 811730 1069019 1075561 1651609 0 0 745215 1194686 1794507 1349514 0 0 0 934840 879999 1003051 1147522 900983 1104413 1667832 1547495 1393607 1474839 1470557 1560233 0 0 0 0 0 0 644991 769802 826753 731584 680283 669434 Tremulacin 0 0 703829 483835 822456 761883 0 0 692036 670238 803836 826413 0 0 805923 534743 939010 982065 0 0 664428 583453 762731 813045 0 0 538661 566518 598720 835666 0 0 488376 570009 573403 731464 0 0 521424 536041 543151 765308 0 0 0 795988 806189 659910 633655 727212 674352 761470 923932 819888 944433 912851 841127 0 0 0 0 0 0 492332 585607 534428 570802 364099 443411 Tri-N-acetylchitotriose 202363 251342 17614 22337 26148 17809 470581 514928 0 0 0 0 836045 762315 34543 0 0 0 814384 675680 45745 94239 0 0 515686 495809 23163 33872 13084 0 62631 83791 0 0 16518 17209 36058 31598 0 9066 0 17291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215013 235033 233671 230684 222637 199115 Trp-Ala 457214 425385 376567 437094 429797 633430 318857 378851 457540 527073 453488 491009 293186 395649 416152 425815 534468 673126 292001 268926 388169 385672 471449 559760 178883 254127 362267 210621 525262 367734 0 0 286311 0 539265 374467 0 0 0 201457 497685 433316 471778 294027 378455 495328 674952 552884 574635 567549 498651 518363 469369 698353 469840 593242 701021 0 0 0 0 0 0 327540 335856 421528 346951 409562 351245 Trp-Cys-Arg 170862 187671 265352 243069 240972 255153 203630 156022 334072 282329 269666 320240 169633 178493 308039 273465 274954 360371 157651 174853 306601 366073 296371 311009 218191 197416 220649 192412 202608 196976 157031 218556 189682 204072 187547 195291 173987 188629 176392 240149 204536 153817 205625 208242 199748 278828 165619 185852 235169 215854 335000 204047 224916 175421 168840 230311 294990 0 0 0 0 0 0 232490 215219 234070 217666 245073 268198 Trp-Ser 270272 261975 226323 254163 284171 230526 240088 270244 259432 257182 226972 237731 264720 298790 262819 222356 228060 226666 229268 230793 243546 238999 224087 221222 274041 263823 256752 288077 278596 273983 305824 260136 329814 276492 265114 275690 249830 268278 253860 372926 301027 261731 253577 229679 245534 212331 316076 248213 286497 283096 275453 269630 229726 275785 252008 286384 230721 0 0 0 0 0 0 298569 263268 270077 237033 228110 282185 UDP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92601 63882 0 0 82156 61291 144250 140053 94241 50522 0 65795 138272 108993 0 57445 0 0 96734 105229 71519 69277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113044 92806 108779 98346 101827 95486 UMP 203780 216065 326277 284820 277050 330511 446515 530699 380208 322359 327990 396130 679343 683004 363708 277146 224838 363294 668521 758934 993517 831259 223876 325142 748409 590342 1033310 1020495 1585189 1182226 672143 639106 558322 488114 1055571 1205841 660034 659425 561415 425344 1343354 1229861 261009 193787 191171 216213 220547 225955 210950 243850 235149 177052 207141 252203 174633 230894 198417 0 0 0 0 0 0 576142 631551 613691 716434 606771 573831 Urate 835778 723119 2587139 2490971 2387882 2406549 3990470 3852503 3519337 3975028 4039255 4160773 6883920 6899691 8196182 1405435 332723 425026 10100000 10500000 4437642 6032648 740648 234349 11600000 11200000 6560351 4586429 2758443 1402420 13300000 12600000 9430434 5141920 2971215 2233203 14700000 13800000 8261557 7727291 3285073 4229437 0 0 0 0 1457126 1142189 0 1284828 0 1272037 0 1499077 0 1227205 0 0 0 0 0 0 0 5980335 5939706 6348431 5752995 5324818 6239638 Veratridine 4847692 4977601 4643394 4697022 4580880 4114320 5196749 4920447 5677679 5591218 3665775 4319186 5263269 6068867 4733212 4825055 4554382 4895454 5053772 5034101 5308981 4770299 4626897 4546815 5093432 4689682 5249714 4817226 5554805 4168908 5371745 5071427 3792015 2869039 3631646 4652020 4472014 4783351 3658982 3913807 4448723 4696580 5103306 5174256 5099327 4953448 5490305 4201406 4955438 4295966 4281140 4617239 4633159 5713302 5008025 5053014 3453374 0 0 0 0 0 0 5638341 4447799 4765787 5156964 5161389 4739800 Vicianose 275136 306017 270976 240060 323711 257140 253919 297787 208992 219379 230677 295312 317797 300940 236770 226220 277735 218952 274878 257617 282304 234787 180543 284611 336129 342674 246015 243185 248137 270096 256866 274213 248752 239489 251257 165156 268207 298572 204651 210681 275222 219816 309911 319867 298112 239877 230834 315545 254631 268758 253862 254506 211013 270640 210196 313518 205252 0 0 0 0 0 0 295574 256007 253547 200692 234139 250268 Withasomnine 10200000 10800000 9062402 8614761 8310551 9191823 8558878 10600000 9209048 10000000 11100000 11400000 8899591 11000000 9645360 9803507 9512282 11400000 8200481 9139838 9536237 9965433 11000000 11400000 8384260 10400000 12500000 8370014 12100000 8097124 8524698 10100000 13300000 11200000 12800000 7553850 8043132 10300000 13500000 12900000 13200000 13300000 11100000 8852767 9965126 9222987 13300000 12800000 7431045 13100000 10100000 12900000 8814327 13300000 7687365 13200000 12100000 0 0 0 0 0 0 10700000 7411010 7262170 6991914 7194417 7055937 Xylobiose_1 302370 246591 246655 258557 231971 216015 301477 275027 227213 217753 200571 241182 263498 368472 249767 204209 225153 221781 287142 250344 305404 213228 242015 209019 327393 310866 267742 244728 196577 275071 265412 316867 222924 296468 242571 306697 300362 272099 244808 245463 247790 299151 307812 262657 300622 254567 241308 224301 222672 190008 273074 196812 244956 203503 234758 196334 261670 0 0 0 0 0 0 284433 267247 275422 283300 247293 278170 Xylobiose 775157 786816 722692 792570 836623 828363 782596 826213 731026 808744 815050 865707 756023 835842 745732 865519 793999 789253 773018 748899 753188 743099 808048 817183 778273 902971 1022686 858351 861019 942374 742737 775586 964792 635757 659744 737718 868801 866345 764770 845609 745826 921120 743913 853317 776185 705129 839078 777891 721732 747814 1023636 760018 823663 723992 786188 780702 793891 0 0 0 0 0 0 1040732 1115318 980159 939895 922978 1036542 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID 3-Methylbutanoic acid 5.63760212 102.0679938 C08262 LMFA01020181 GWYFCOCPABKNJV-UHFFFAOYSA-N HMDB00718 Hexadecanoic acid 3.528487095 256.2401371 C00249 LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N HMDB00220 Octadecanoic acid 3.490885212 284.271434 C01530 LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N HMDB00827 ethyl propionate 4.464835455 102.0680086 0 LMFA07010411 FKRCODPIKNYEAC-UHFFFAOYSA-N 0 4-Oxoproline 14.12264579 129.0425514 C01877 0 HFXAFXVXPMUQCQ-BYPYZUCNSA-N 0 FA ethyl(6:0) 7.063966212 144.1149461 0 LMFA01020087 OBETXYAYXDNJHR-UHFFFAOYSA-N 0 4-Hydroxybenzaldehyde 6.27903239 122.036706 C00633 0 RGHHSNMVTDWUBI-UHFFFAOYSA-N HMDB11718 3-Hydroxybenzaldehyde 4.812503547 122.0367198 C03067 0 IAVREABSGIHHMO-UHFFFAOYSA-N 0 sodium dodecyl sulfate 3.442756585 266.1549731 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-M 0 FA methyl(8:0) 3.811234972 158.1306069 0 LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N 0 Rishitin 7.027850042 222.1618195 C09715 0 XSCYYIVXGBKTOC-GZZJDILISA-N 0 Orthophosphate_1 13.65422633 97.97695683 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 Tetradecanoic acid 3.568088732 228.2088967 C06424 LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N HMDB00806 FA (8:0) octanoic acid 3.961798593 144.1149666 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 4-Hydroxyhexan-3-one 5.372467613 116.0836917 C02948 LMFA12000029 SKCYVGUCBRYGTE-UHFFFAOYSA-N 0 Dodecanoic acid 3.631038957 200.1775858 C02679 LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N HMDB00638 Orthophosphate 15.48383805 97.97675157 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 Maleimide 7.159806093 97.01633646 C07272 0 PEEHTFAAVSWFBL-UHFFFAOYSA-N 0 Hexanoic acid 4.436722762 116.0836962 C01585 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N HMDB00535 2-6-10-Trimethylundecanoicacid 6.847817155 228.2088123 0 LMFA01020285 QFIWFUDXERFOIY-UHFFFAOYSA-N HMDB02221 FA (18:2) 3.519394598 280.2401334 0 LMFA01030115 QJKCKUNKNNYJNS-BNFZFUHLSA-N 0 [FA methyl(11:0)] 10-methyl-undecanoic acid 6.928355623 200.1775598 0 LMFA01020004 QJRRBVNPIKYRQJ-UHFFFAOYSA-N 0 Scytalone 7.151857747 194.0578249 C00779 0 RTWVXIIKUFSDJB-ZETCQYMHSA-N 0 Ile-Ile-Lys-Pro 16.23580536 515.3331173 0 0 0 0 (S)-3-Methyl-2-oxopentanoic acid 5.413311932 130.0629744 C00671 LMFA01020275 JVQYSWDUAOAHFM-BYPYZUCNSA-N HMDB00491 Orotate 9.915175303 156.0170176 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 9-Oxononanoic acid 7.221581013 172.1100395 C16322 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N 0 4-Methyl-2-oxopentanoate 4.40270587 130.0629744 C00233 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N HMDB00695 Phenylhydrazine 6.210643028 154.0741403 C02304 0 HKOOXMFOFWEVGF-UHFFFAOYSA-N 0 (R)-2-Hydroxyglutarate 15.03074509 148.0371572 C01087 0 HWXBTNAVRSUOJR-GSVOUGTGSA-N HMDB00606 FA oxo(8:0) oxo-octanoic acid 7.073692022 158.0942813 0 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N HMDB13211 7E,9E,11-Dodecatrienyl acetate 3.624456328 222.1619395 0 LMFA07010233 MJZHEIHTZZJYOP-YTXTXJHMSA-N 0 FA (17:0) 3.514559618 270.2558322 0 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N HMDB02259 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 4.060274523 392.2923218 C02528 LMST04010032 RUDATBOHQWOJDD-BSWAIDMHSA-N HMDB00518 Imidazol-5-yl-pyruvate 10.19769904 154.0375525 C03277 0 JEJNWEREQWMOHB-UHFFFAOYSA-N 0 Decanoic acid 3.733528402 172.1462853 C01571 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N HMDB00511 FA methyl(14:0) 3.55244248 242.2247271 C16665 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N 0 3-Dehydrocarnitine 5.661109608 159.0894471 C02636 0 YNOWULSFLVIUDH-UHFFFAOYSA-O HMDB12154 4-Hydroxyphenylacetaldehyde 5.601918073 136.0523964 C03765 0 IPRPPFIAVHPVJH-UHFFFAOYSA-N HMDB03767 Oxalate 17.82811195 89.99525897 C00209 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N HMDB02329 FA oxo(9:0) oxo-nonanoic acid 4.304432613 172.1099442 0 LMFA01060022 SHDOPXQMNJDYDK-UHFFFAOYSA-N 0 Hexanoyl-[acp] 5.009606507 167.0298464 C05749 LMFA07060039 0 0 4-Imidazolone-5-acetate 7.516171135 142.037812 C05133 0 HSZJBFGOEAJYFT-UHFFFAOYSA-N 0 Bakkenolide A 3.830891318 234.1618633 C09350 0 OVXAYHNZXBOVPV-QMGNLALYSA-N 0 Val-Pro 9.314473027 214.1316268 0 0 AWJGUZSYVIVZGP-YUMQZZPRSA-N 0 5-Oxopentanoate 5.62801293 116.0472657 C03273 LMFA01060161 VBKPPDYGFUZOAJ-UHFFFAOYSA-N HMDB12233 Butanoic acid 6.939959602 88.05235772 C00246 LMFA01010004 FERIUCNNQQJTOY-UHFFFAOYSA-N HMDB00039 FA methyl(6:0) 4.162555165 130.0993438 0 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N 0 (R)-2-Ethylmalate 14.88649889 162.052816 C02488 0 YVYGHRNLPUMVBU-ZCFIWIBFSA-N 0 Ala-Lys-Lys-Val 13.55485562 490.3105917 0 0 0 0 N-Acetyl-L-2-amino-6-oxopimelate 11.0561465 231.0742269 C05539 0 RVHKMLVNOXVQRH-LURJTMIESA-N 0 3-Propylmalate 11.83551642 176.0683596 C02123 LMFA01170064 LOLHYFQEDPGSHZ-AKGZTFGVSA-N 0 Phenylpyruvate 4.390247117 164.0473427 C00166 0 BTNMPGBKDVTSJY-UHFFFAOYSA-N HMDB00205 FA (20:0) 3.469293665 312.302974 C06425 LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N HMDB02212 2-Octenedioicacid 15.26521737 172.0735625 0 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N HMDB00341 2-hydroxy-4-carboxypyrimidine 12.3204037 140.022164 0 0 OEPPJKDEBZBNNG-UHFFFAOYSA-M 0 Benz[a]anthracene 5.563835442 228.0940201 C14317 0 DXBHBZVCASKNBY-UHFFFAOYSA-N 0 Swainsonine 10.62526878 173.1050999 C10173 0 FXUAIOOAOAVCGD-WCTZXXKLSA-N 0 FA(16:1) 3.543729817 254.2246439 C08362 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N HMDB03229 3-Methyl-2-oxobutanoic acid 7.549785653 116.0472656 C00141 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N HMDB00019 3-Ethylmalate 15.86615943 162.0527644 C01989 0 JUCRENBZZQKFGK-UHFFFAOYSA-N 0 PG(36:2) 3.322379812 774.5406664 0 0 CZVJBYZXTBYGJR-XAODMQRJSA-N 0 FA methyl(12:0) dodecanoic acid 3.621183555 214.1933261 0 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N 0 N-carbamoyl-L-glutamate 13.82542752 190.0592068 0 0 LCQLHJZYVOQKHU-UHFFFAOYSA-L 0 2-Dehydro-3-deoxy-D-galactonate 14.44051319 178.0476299 C01216 0 WPAMZTWLKIDIOP-NQXXGFSBSA-N 0 D-Serine 13.39792013 105.0425242 C00740 0 MTCFGRXMJLQNBG-UWTATZPHSA-N HMDB03406 Shikimate 13.51747247 174.0527435 C00493 0 JXOHGGNKMLTUBP-HSUXUTPPSA-N HMDB03070 D-Galactose 11.45949223 180.0633481 C00124 0 WQZGKKKJIJFFOK-SVZMEOIVSA-N HMDB00143 PE(36:2) 3.597376978 743.5477404 C00350 LMGP02010034 VHHMKXOBDPAFKC-HWQBUQMOSA-N HMDB09026 L-Rhamnono-1,4-lactone 9.79793757 162.05275 C02991 0 VASLEPDZAKCNJX-KLVWXMOXSA-N 0 Sulfoacetate 18.38606812 139.9778535 C14179 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N 0 FA oxo(18:0) 3.551929818 298.2509186 0 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N HMDB10736 Phenylacetic acid 4.481092753 136.052405 C07086 0 WLJVXDMOQOGPHL-UHFFFAOYSA-N HMDB00209 D-Glucose 12.64773942 180.0634096 C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 2-Isopropylmaleate 13.85591227 158.057863 C02631 0 NJMGRJLQRLFQQX-HYXAFXHYSA-N HMDB12241 Glycerol 10.00470309 92.04724982 C00116 0 PEDCQBHIVMGVHV-UHFFFAOYSA-N HMDB00131 (R)-3-Hydroxy-3-methyl-2-oxopentanoate 13.26288825 146.057866 C14463 0 YJVOWRAWFXRESP-ZCFIWIBFSA-N 0 Maleic acid 11.46801192 116.0109041 C01384 0 VZCYOOQTPOCHFL-UPHRSURJSA-N HMDB00176 Succinate 15.03147702 118.0265627 C00042 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB00254 (S)-2-Acetolactate 14.25468944 132.0423601 C06010 0 NMDWGEGFJUBKLB-YFKPBYRVSA-N HMDB06855 L-Erythrulose 10.24780306 120.0422279 C02045 0 UQPHVQVXLPRNCX-UHFFFAOYSA-N HMDB06293 2,5-Dioxopentanoate 11.32900352 130.0265585 C00433 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N 0 L-Rhamnose 9.858080782 164.0683903 C00507 0 SHZGCJCMOBCMKK-JFNONXLTSA-N HMDB00849 4-Oxoglutaramate 8.207775843 145.0375021 C05572 0 UGKYJAWJZICPEX-UHFFFAOYSA-N 0 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 12.23813706 136.0371449 C01620 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N HMDB00943 6-Acetamido-2-oxohexanoate 4.942734273 187.0844196 C05548 0 NGCXIFFZXAZRAF-UHFFFAOYSA-N HMDB12150 2-Oxoglutaramate_1 10.27467087 145.0374551 C00940 0 COJBGNAUUSNXHX-UHFFFAOYSA-N HMDB01552 2-Oxoglutaramate 12.05983471 145.0374813 C00940 0 COJBGNAUUSNXHX-UHFFFAOYSA-N HMDB01552 beta-Alanopine 7.397600732 159.0531059 C02207 0 OAWHMSFCLIYBHE-SCSAIBSYSA-N 0 2(alpha-D-Mannosyl)-D-glycerate 13.56049555 268.0796803 C11544 0 DDXCFDOPXBPUJC-SAYMMRJXSA-N 0 D-Erythrose 11.48491314 120.0422022 C01796 0 FMAORJIQYMIRHF-HERZVMAMSA-N HMDB02649 4-Hydroxybutanoic acid 9.036768037 104.0472471 C00989 LMFA01050006 SJZRECIVHVDYJC-UHFFFAOYSA-N HMDB00710 Quinate 12.36806341 192.0635096 C00296 0 AAWZDTNXLSGCEK-WYWMIBKRSA-N HMDB03072 2-Hydroxy-3-oxoadipate 10.5428826 176.0321948 C03217 0 DVIFFQAOYQDXGL-UHFFFAOYSA-N 0 D-Erythrulose 14.30735207 120.0421902 C02022 0 UQPHVQVXLPRNCX-GSVOUGTGSA-N 0 D-Ribose 11.55836844 150.0528463 C00121 0 HMFHBZSHGGEWLO-SOOFDHNKSA-N HMDB00283 Succinate semialdehyde 5.561970998 102.0315975 C00232 LMFA06000118 UIUJIQZEACWQSV-UHFFFAOYSA-N HMDB01259 3-Deoxy-D-manno-octulosonate 13.64396461 238.0688167 C01187 0 KYQCXUMVJGMDNG-UHFFFAOYSA-N 0 (S)-Lactate 9.193007978 90.03161699 C00186 0 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB00190 Isovalerylalanine 5.459047852 173.1051215 0 0 OJPSNARFDYTAEN-LURJTMIESA-N HMDB00747 L-xylo-Hexulonolactone 13.89912771 176.0321456 C03289 0 KRGQEOSDQHTZMX-GDGKWOGESA-N 0 2-Oxoglutarate 15.61232236 146.0214816 C00026 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N HMDB00208 FA (8:1) 4.027074068 142.0993677 0 LMFA01030018 CWMPPVPFLSZGCY-SREVYHEPSA-N HMDB00392 alpha-Irone 3.81383028 206.1669958 C09690 0 JZQOJFLIJNRDHK-UZPJXDOOSA-N 0 [FA (11:0)] undecanoic acid 3.702840625 186.1619005 0 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N HMDB00947 cis-Acetylacrylate 14.46868567 114.0316194 C07091 0 XGTKSWVCNVUVHG-IHWYPQMZSA-N 0 Pyruvate 7.88171995 88.01591812 C00022 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N HMDB00243 L-cysteine sulfinate 14.10352297 153.0091638 0 0 WVMUCBHSEHBMKA-UHFFFAOYSA-N 0 D-Glucono-1,5-lactone 11.81695866 178.047713 C00198 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N HMDB00150 FA hydroxy(18:0) 3.54620987 300.2663744 0 LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N 0 Ascorbate 15.32336146 176.0320402 C00072 0 CIWBSHSKHKDKBQ-JLAZNSOCSA-N HMDB00044 4-Coumarate 5.482379918 164.0473329 C00811 0 NGSWKAQJJWESNS-ZZXKWVIFSA-N HMDB02035 Tetracosanoic acid 3.451177555 368.3650887 C08320 LMFA01010024 QZZGJDVWLFXDLK-UHFFFAOYSA-N HMDB02003 N-Acetyl-beta-alanine 7.476137338 131.0581919 C01073 0 LJLLAWRMBZNPMO-UHFFFAOYSA-N 0 3-Dehydroquinate 15.09485495 190.0477021 C00944 0 WVMWZWGZRAXUBK-SYTVJDICSA-N HMDB12710 D-Gluconic acid 13.78432322 196.0582541 C00257 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N HMDB00625 [FA amino,oxo(6:0/2:0)] 2-amino-3-oxo-hexanedioic acid 14.42369574 175.0479485 C05520 LMFA01100036 HXWZRYKURKEOSO-UHFFFAOYSA-N 0 trans-Aconitate 19.51461963 174.0165052 C02341 0 GTZCVFVGUGFEME-HNQUOIGGSA-N HMDB00958 Zearalenone 3.439311433 318.1468913 C09981 LMPK04000016 MBMQEIFVQACCCH-QBODLPLBSA-N 0 chelidamate 15.06890283 183.0166915 0 0 XTLJJHGQACAZMS-UHFFFAOYSA-L 0 2-Oxoadipate 14.63844599 160.0372008 C00322 LMFA01170121 FGSBNBBHOZHUBO-UHFFFAOYSA-N HMDB00225 Deoxyribose 8.403216667 134.0578893 C01801 0 PDWIQYODPROSQH-PYHARJCCSA-N HMDB03224 Ile-His 8.811601895 268.1534389 0 0 0 0 3-Dehydro-L-gulonate 14.92662536 194.0426238 C00618 0 WTAHRPBPWHCMHW-LWKDLAHASA-N HMDB06334 D-Galacturonate 14.45153632 194.0424593 C00333 0 AEMOLEFTQBMNLQ-YMDCURPLSA-N 0 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 15.57631739 197.0323795 C04604 0 LVJJEIJOKPHQOU-UHFFFAOYSA-N HMDB06955 Furfural diethyl acetal 3.931903048 170.0942497 C14280 0 SEILDMUKBMYIEZ-UHFFFAOYSA-N 0 Hydroxypyruvate 15.64125865 104.0108971 C00168 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N HMDB01352 D-Mannonate 13.31999744 196.0582721 C00514 0 RGHNJXZEOKUKBD-MBMOQRBOSA-M 0 FA hydroxy(16:0)] hexadecanoic acid 3.604012672 272.2349747 0 LMFA01050047 JGHSBPIZNUXPLA-UHFFFAOYSA-N 0 gamma-Amino-gamma-cyanobutanoate 13.59463967 128.0584356 C05715 LMFA01100037 DXWQLTOXWVWMOH-UHFFFAOYSA-N 0 2,3,4,5-Tetrahydrodipicolinate 13.75594811 171.0531178 C03972 0 CXMBCXQHOXUCEO-BYPYZUCNSA-N HMDB12289 Ile-His-Lys 8.84400513 396.2484607 0 0 0 0 FA methyl(16:1) 3.545607398 268.2401142 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N 0 gamma-Undecalactone 3.742632332 184.1462235 C08571 LMFA07040030 PHXATPHONSXBIL-JTQLQIEISA-N 0 Homoisocitrate 15.2567657 206.0426625 C05662 0 OEJZZCGRGVFWHK-WVZVXSGGSA-N 0 FA (19:1) 3.491096123 296.2712878 0 LMFA01030083 INKQLYSQWHBEGS-ISLYRVAYSA-N 0 Dihydroxycoprostanoicacid 13.19794508 233.0907925 0 0 RQPALADHFYHEHK-JKMUOGBPSA-N HMDB01974 Ipomoeamarone 3.65050047 250.1568711 C09689 0 WOFDWNOSFDVCDF-CABCVRRESA-N 0 FA methyl (8:1) 3.85256597 156.1150321 0 LMFA01020103 GZECLTXOPLOEJY-SOFGYWHQSA-N 0 3,6-Dideoxy-L-galactose 6.325000717 148.0735114 C03348 0 KYPWIZMAJMNPMJ-OMMKOOBNSA-N 0 1,6-anhydro-N-acetylmuramate 12.20352623 275.1004238 0 0 ZFEGYUMHFZOYIY-NFSFVEDMSA-M 0 Sarmentosin 13.08605838 275.1004718 C08340 0 FWAYDNJCBHNWQD-JBWLPIRVSA-N 0 6-oxo-1,4,5,6-tetrahydronicotinate 8.349015478 141.0425853 C04226 0 SDKCWSUZEUBWLP-UHFFFAOYSA-N 0 4-Hydroxybenzoate 10.14861475 138.031443 C00156 0 FJKROLUGYXJWQN-UHFFFAOYSA-N HMDB00500 2-Oxohept-3-enedioate 7.141088293 172.0371489 C03063 0 HYVSZVZMTYIHKF-IWQZZHSRSA-N 0 Docosanoic acid 3.463636385 340.333704 C08281 LMFA01010022 UKMSUNONTOPOIO-UHFFFAOYSA-N HMDB00944 L-gamma-glutamyl-L-valine 12.04393028 246.1214467 0 0 AQAKHZVPOOGUCK-UHFFFAOYSA-N HMDB11172 D-Tagaturonate 10.63748847 194.0426407 C00558 0 PTCIWUZVDIQTOW-QNZBUJBTSA-N 0 Adrenochrome 4.583658445 179.0581767 0 0 RPHLQSHHTJORHI-UHFFFAOYSA-N HMDB12884 N-Formyl-L-glutamate 9.261348312 175.0480295 C01045 0 ADZLWSMFHHHOBV-BYPYZUCNSA-N HMDB03470 2,5-Dioxopiperazine 11.36421079 114.0428978 C02777 0 BXRNXXXXHLBUKK-UHFFFAOYSA-N 0 3-Cyano-L-alanine 11.8178474 114.0428945 C02512 0 BXRLWGXPSRYJDZ-VKHMYHEASA-N 0 1-Aminocyclopropane-1-carboxylate 12.90391152 101.0476331 C01234 0 PAJPWUMXBYXFCZ-UHFFFAOYSA-N 0 Dihydro-4,4-dimethyl-2,3-Furandione 8.058358687 128.0473192 C01125 0 HRTOQFBQOFIFEE-UHFFFAOYSA-N 0 D-Xylose 15.974989 150.0527974 C00181 0 SRBFZHDQGSBBOR-IOVATXLUSA-N HMDB00098 succinamate 9.062493402 117.0426394 0 0 JDVPQXZIJDEHAN-UHFFFAOYSA-M 0 [FA oxo(6:0)] N-(3-oxo-hexanoyl)-homoserine lactone 4.436207982 213.1001549 C11839 LMFA08030003 YRYOXRMDHALAFL-UHFFFAOYSA-N 0 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate 13.25670984 186.0527926 0 0 HEWAJTLQEJUAGF-UHFFFAOYSA-L 0 2-Aminobutan-4-olide 11.06359249 101.047623 C02926 0 QJPWUUJVYOJNMH-UHFFFAOYSA-N 0 FA oxo(13:0) tridecanoic acid 3.651974777 228.1727106 0 LMFA01060041 ICUSPHFFJKGZCW-UHFFFAOYSA-N 0 N-Acetyl-D-glucosamine 6-phosphate 14.23977564 301.0559611 C00357 0 BRGMHAYQAZFZDJ-RTRLPJTCSA-N HMDB01062 2-Aminomuconate 15.3486716 203.0427694 C02220 LMFA01170082 ZRHONLCTYUYMIQ-HSFFGMMNSA-N HMDB01241 AMP 12.50225423 347.0628707 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 2,3,6-Trihydroxypyridine 15.50993052 173.0323975 C03458 0 YXJHZIOEJRCYHK-UHFFFAOYSA-N 0 Hydantoin-5-propionate 14.99573705 172.0483939 C05565 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N HMDB01212 FA hydroxy(10:0) 3.799461113 188.1411574 0 LMFA01050029 GHPVDCPCKSNJDR-UHFFFAOYSA-N 0 4-Methylene-L-glutamate 15.06461013 205.0586253 C00651 0 RCCMXKJGURLWPB-BYPYZUCNSA-N 0 N-Formimino-L-aspartate 12.12266336 160.0483348 C03409 0 XTPIFIMCFHNJOH-VKHMYHEASA-N 0 FA (12:1) dodecenoic acid 3.64455633 198.1619015 0 LMFA01030037 PAWGRNGPMLVJQH-ZHACJKMWSA-N HMDB10729 me-iP 8.137376268 216.1371923 0 0 ARJBIAHZHYEFJG-UHFFFAOYSA-N 0 [6]-Paradol 3.574713167 278.1877904 C10482 0 CZNLTCTYLMYLHL-UHFFFAOYSA-N 0 Met-Cys-Ser 11.77251597 339.0921133 0 0 0 0 2,4-diacetamido-2,4,6-trideoxy-beta-L-altropyranose 9.906418065 246.1212983 0 0 0 0 N-Formyl-L-aspartate 15.36579095 161.0323713 C01044 0 MQUUQXIFCBBFDP-VKHMYHEASA-N 0 L-Dehydroascorbate 15.38085989 174.0164191 C05422 0 SBJKKFFYIZUCET-JLAZNSOCSA-N HMDB01264 3-(4-Hydroxyphenyl)pyruvate 7.680697012 180.0422164 C01179 0 KKADPXVIOXHVKN-UHFFFAOYSA-N HMDB00707 (S)-Dihydroorotate 10.89001089 158.0326509 C00337 0 UFIVEPVSAGBUSI-REOHCLBHSA-N HMDB00528 Aminocarb 3.908338547 208.1210144 C11071 0 IMIDOCRTMDIQIJ-UHFFFAOYSA-N 0 Fagaramide 3.870775743 293.1262962 C10455 0 WKWYNAMJWDRHBP-GQCTYLIASA-N 0 Ala-Asp 14.31990016 204.0744193 0 0 XAEWTDMGFGHWFK-IMJSIDKUSA-N 0 Sedoheptulose 11.1523444 210.0738548 C02076 0 HAIWUXASLYEWLM-QTSLKERKSA-N HMDB03219 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 12.12226143 216.0745738 0 0 IXTGTEFAVXEHRV-HRJJCQLASA-N 0 3'-AMP 12.00025878 347.062892 C01367 0 LNQVTSROQXJCDD-KQYNXXCUSA-N HMDB03540 isopropyl beta;-D-galactopyranoside 9.983102117 222.1108343 0 0 0 0 Porphobilinogen 9.39620423 226.0954228 C00931 0 QSHWIQZFGQKFMA-UHFFFAOYSA-N HMDB00245 leu-FMDP 12.28617998 329.1584171 0 0 LBQHWKXYCPTTPS-WTPAVHSTSA-N 0 D-Glycerate 11.59508656 106.0265439 C00258 0 RBNPOMFGQQGHHO-UWTATZPHSA-N HMDB00139 Isovalerylglutamicacid 10.26029629 231.1105941 0 0 HCVIJONZMYVLAW-ZETCQYMHSA-N HMDB00726 beta-D-Sedoheptulopyranose 13.45815215 210.0739505 C08355 0 HAIWUXASLYEWLM-BNWJMWRWSA-N 0 FA hydroxy(18:1)] 3.668811012 314.2455889 0 LMFA01050126 XEBKSQSGNGRGDW-JXMROGBWSA-N 0 Daminozide 8.655941343 160.0848075 C10996 0 NOQGZXFMHARMLW-UHFFFAOYSA-N 0 [FA (6:0)] hexanal 3.876116673 100.088755 C02373 LMFA06000109 JARKCYVAAOWBJS-UHFFFAOYSA-N HMDB05994 5-L-Glutamylglycine 15.13936061 204.074589 0 0 ACIJGUBIMXQCMF-BYPYZUCNSA-N HMDB11667 L-Arogenate 13.72723054 227.079654 C00826 0 MIEILDYWGANZNH-DSQUFTABSA-N 0 (S)-ACPA 10.69570075 214.0589198 C13673 0 JDNMYUBSFDGCSX-YFKPBYRVSA-N 0 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 12.0805946 191.0793222 0 0 0 0 6-Acetyl-D-glucose 15.85072956 222.0738712 C02655 0 ILLOJQCWUBEHBA-JAJWTYFOSA-N 0 A-Ketoglutaricacidoxime 12.36067979 161.0323202 0 0 RSXBEVMDACDZRB-ZZXKWVIFSA-N HMDB02467 O-Oxalylhomoserine 15.64509852 191.0429302 C08294 0 VKKDEHWBBKSWQQ-VKHMYHEASA-N 0 8-Hydroxy-7-methylguanine 11.66725961 181.0598399 0 0 VHPXSVXJBWZORQ-UHFFFAOYSA-N HMDB06037 alpha;-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 22.21350725 272.0296677 0 0 0 0 (R,R)-Tartaric acid 17.1800554 150.0163863 C00898 0 FEWJPZIEWOKRBE-UHFFFAOYSA-N HMDB00956 (Z)-But-2-ene-1,2,3-tricarboxylate 17.03099975 188.0320666 C04225 0 NUZLRKBHOBPTQV-ARJAWSKDSA-N HMDB06357 [FA (26:0/2:0)] Hexacosanedioic acid 3.39907588 426.3709661 0 LMFA01170040 JJWZFUFNJNGKAF-UHFFFAOYSA-N 0 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 3.564786213 240.2086927 0 LMFA01020109 GEHLKZFXBXCLPH-WYMLVPIESA-N 0 [ST dimethyl(4:0/3:0)] (5Z,7E,17Z)-(1S,3R)-26,27-dimethyl-9,10-seco-5,7,10(19),17(20)-cholestatetraen-22-yne-1,3,25-triol 3.344215427 474.2894091 0 LMST03020391 UENVSUKLKMJWQW-IGELHMHJSA-N 0 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole 8.15938661 500.0779759 C04823 0 NAQGHJTUZRHGAC-ZZZDFHIKSA-N HMDB00797 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 12.19895592 256.1058267 C15497 0 MAKBMGXNXXXBFE-TURQNECASA-N HMDB11648 1-(p-butylphenyl)-2,2-dimethyl-4,6-diamino-1,2-dihydro-s-triazine 5.430752798 319.2003125 0 0 0 0 1,4-Bis(2-ethylhexyl) sulfosuccinate 3.405577133 422.2333581 C07874 0 HNSDLXPSAYFUHK-UHFFFAOYSA-N 0 11-beta-hydroxyandrosterone-3-glucuronide 3.759202432 482.2522026 0 LMST05010030 BRPLOVMHAFXVOQ-HUMIJZDLSA-N HMDB10351 1-4-b-D-Mannan 18.49204365 819.2692849 C02492 0 RJQKKZNUWRIHCS-YDPWGIMBSA-N HMDB06798 15-Keto-prostaglandinE2 3.798734617 386.185226 C04707 LMFA03010030 YRTJDWROBKPZNV-KMXMBPPJSA-N HMDB03175 15S-hydroxy,14R-(S-cysteinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid 3.738562813 438.2542544 0 LMFA03020033 NZPQBUWHYVARDO-HRXVJLLUSA-N 0 1H-Imidazole-4-ethanamine 12.33991388 157.0850849 C00388 0 NTYJJOPFIAHURM-UHFFFAOYSA-N HMDB00870 2-(sulfomethyl)thiazolidine-4-carboxylate 17.09605577 272.9976682 0 0 HYGZRLVEUKTESI-WUCPZUCCSA-L 0 2',3'-Cyclic AMP 8.046462308 329.05228 C02353 0 KMYWVDDIPVNLME-KQYNXXCUSA-N HMDB11616 2',3'-Cyclic CMP 11.94691156 305.0412424 C02354 0 NMPZCCZXCOMSDQ-XVFCMESISA-N 0 2',3'-Cyclic UMP 10.1986628 306.0251144 C02355 0 HWDMHJDYMFRXOX-XVFCMESISA-N HMDB11640 2,7-Anhydro-alpha-N-acetylneuraminic acid 12.01746072 291.0953083 C04521 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N 0 2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol 4.337361552 294.136642 C15193 0 ODGRMKHYFIFZML-UHFFFAOYSA-N 0 2-5-Furandicarboxylicacid 18.51414107 156.0058698 0 0 CHTHALBTIRVDBM-UHFFFAOYSA-N HMDB04812 2-C-Methyl-D-erythritol 4-phosphate_1 13.40653561 216.0400789 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0 2-C-Methyl-D-erythritol 4-phosphate 13.96763508 216.0400397 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0 2-Deoxy-D-ribose 5-phosphate 13.34339545 214.0241309 C00673 0 KKZFLSZAWCYPOC-PYHARJCCSA-N HMDB01031 2-deoxyglucose-6-phosphate 12.25247689 246.0506251 0 0 VVBOYOOUAHKCCJ-PBXRRBTRSA-N 0 2-Hydroxymalonate 17.22761095 120.0058037 C02287 0 ROBFUDYVXSDBQM-UHFFFAOYSA-L 0 2-Methylbutyroylcarnitine 3.894514515 245.1625469 0 0 IHCPDBBYTYJYIL-UHFFFAOYSA-N HMDB00378 2-Methylcitrate 17.50537517 206.0426334 C02225 0 YNOXCRMFGMSKIJ-WVBDSBKLSA-N HMDB00379 2-Oxosuccinamate 9.904473543 131.0217933 C02362 0 ONGPAWNLFDCRJE-UHFFFAOYSA-N 0 3-(4-Hydroxyphenyl)lactate 8.655146982 182.0577535 C03672 0 JVGVDSSUAVXRDY-UHFFFAOYSA-N HMDB00755 3,4-Dihydroxyphenylacetate 10.76426991 168.0420458 C01161 0 CFFZDZCDUFSOFZ-UHFFFAOYSA-N HMDB01336 3',5'-Cyclic GMP 12.19592767 345.0472103 C00942 0 ZOOGRGPOEVQQDX-UUOKFMHZSA-N HMDB01314 3'-Demethoxypiplartine 3.694145513 289.1316419 C10444 0 YQXUGVCMIWBNGS-VQHVLOKHSA-N 0 3-Ketosucrose 10.25794038 340.1003033 C05731 0 CUKZGOBWGGOLIQ-QRDRGOPVSA-N 0 3-Oxododecanoic acid 3.747694718 214.1571144 C02367 LMFA01060091 DZHSPYMHDVROSM-UHFFFAOYSA-N HMDB10727 3-Oxohexobarbital 8.144045378 250.0957809 C02517 0 QRBUUDMCIOVDKY-UHFFFAOYSA-N 0 3-Phospho-D-glycerate 16.91591662 185.9927584 C00197 0 OSJPPGNTCRNQQC-UWTATZPHSA-N HMDB00807 3'-Sialyllactose 13.70248673 633.2115787 0 0 OIZGSVFYNBZVIK-FHHHURIISA-N HMDB00825 3-sulfopropanoate 16.62421439 153.9935101 0 0 0 0 4-(Dimethylamino)azobenzene 3.672536918 261.1033821 C03764 0 JCYPECIVGRXBMO-UHFFFAOYSA-N 0 4-Hydroxy-4-methylglutamate 16.38136953 177.0636722 C06034 0 ONTAOGAXMOTXQW-DZSWIPIPSA-N 0 4-Maleylacetoacetate 15.19320904 200.0320144 C01036 LMFA01170114 GACSIVHAIFQKTC-UPHRSURJSA-N HMDB02052 4-Nitrophenol-alpha-D-galactopyranoside 13.13219177 301.079874 C04452 0 IFBHRQDFSNCLOZ-YBXAARCKSA-N 0 4-oxo-N-acetylneuraminate 15.30561459 307.0900935 0 0 PJXPCJRMEMWUFY-MJXNYTJMSA-M 0 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 15.33655105 229.0585464 C04797 LMFA01170073 OAPFPZKGGMKELA-WEBQFGJISA-N 0 5,10-Methylenetetrahydrofolate 14.02282966 457.1699 C00143 0 QYNUQALWYRSVHF-PZORYLMUSA-N HMDB01533 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline 4.537860248 237.0637773 C06725 0 IYHQVDIUZANYNW-UHFFFAOYSA-N 0 5,6-Dihydroxyindole-2-carboxylate 18.63444345 239.0430196 C04185 0 YFTGOBNOJKXZJC-UHFFFAOYSA-N HMDB01253 5beta-Cyprinolsulfate 4.458744465 568.2841593 C05468 LMST05020004 KAOLEMQCYWHOJQ-YCCSZJEMSA-N HMDB06888 5'-Dehydroadenosine 9.723938158 265.0812065 C11500 0 CWNMDMYGRVHXDR-KQYNXXCUSA-N 0 5-Hydroxy-N-formylkynurenine 8.601916372 252.0746876 C05648 0 LSTOUSIIVKMJBU-QMMMGPOBSA-N HMDB04086 5-Methylcytidine 10.20962869 257.1011756 0 0 ZAYHVCMSTBRABG-JXOAFFINSA-N HMDB00982 5'-Phosphoribosyl-N-formylglycinamide 16.57589434 360.0571024 C04376 0 VDXLUNDMVKSKHO-AYZDMWBASA-N HMDB01308 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate 11.07742922 449.0926928 C16070 0 ZULNQPCZALKHMF-LBZOJLJLSA-N 0 6-Bromo-5E,9Z,13Z,24Z-heptacosatetraenoic acid 5.466368972 466.2456732 0 LMFA01090105 REENJHAXVDBJPL-PTVSRFBUSA-N 0 6-Phospho-D-gluconate 17.622583 276.0248023 C00345 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N HMDB01316 7-Deoxypancratistatin 13.05947738 309.0851373 C12255 0 GVGWJJOWWDRYOF-DZDPUUJWSA-N 0 9-methylthiononylhydroximoyl-cysteinylglycine 3.943747653 379.1593226 0 0 0 0 Ala-Ala-Asn-Asp 15.00601793 389.1550034 0 0 0 0 Ala-Ala-Asp-His 10.95919299 412.1706605 0 0 0 0 Ala-Ala-Gly 16.67114318 217.1062458 0 0 0 0 Ala-Ala-Pro-His 15.22406436 394.1965253 0 0 0 0 Ala-Arg-Arg-His 16.51307689 538.3089056 0 0 0 0 Ala-Asn 12.82786423 203.0902387 0 0 0 0 Ala-Asn-Asp-Gly 15.29463797 375.13878 0 0 0 0 Ala-Asn-Gln-Ser 14.4329515 418.1811899 0 0 0 0 Ala-Asn-Gly-Ser 13.70684484 347.1444571 0 0 0 0 Ala-Asp-Pro 12.53459925 301.1274221 0 0 0 0 Ala-Asp-Ser 15.29528383 291.1070863 0 0 0 0 Ala-Asp-Ser-Arg 18.26811717 447.2067046 0 0 0 0 Ala-Gln-Gln-Ser 14.27191794 432.1964082 0 0 0 0 Ala-Glu-Ala-Ile 10.61641874 402.2112301 0 0 0 0 Ala-Glu-Asn-Ile 17.21745257 445.2169144 0 0 0 0 Ala-Glu-Asp-Ile 10.94695259 446.2010657 0 0 0 0 Ala-Glu-Glu-Gly 16.42291052 404.1537809 0 0 0 0 Ala-Glu-Glu-Met 14.14387614 478.1728778 0 0 0 0 Ala-Glu-Glu-Tyr 10.42096921 510.1961304 0 0 0 0 Ala-Glu-Ile-Ser 8.028567708 418.2061885 0 0 0 0 Ala-Glu-Ile-Thr 9.1724977 432.2217161 0 0 0 0 Ala-Glu-Ile-Tyr 8.478072533 494.23786 0 0 0 0 Ala-Gly-Arg 16.32474667 302.1703478 0 0 0 0 Ala-Gly-Gly 13.65787161 203.090675 0 0 0 0 Ala-Gly-Ser 12.49413869 233.1006164 0 0 0 0 Ala-Gly-Tyr 15.24634023 309.1320269 0 0 0 0 Ala-Leu-Ala-Asp 11.24550716 388.1959941 0 0 0 0 Ala-Leu-Asn-Pro 7.802814878 413.2271616 0 0 0 0 Ala-Leu-Asn-Ser 15.71153048 403.2063804 0 0 0 0 Ala-Leu-Asp-Asp 14.47873208 432.1850724 0 0 0 0 Ala-Leu-Asp-Gly 11.0671798 374.1791804 0 0 0 0 Ala-Leu-Asp-Tyr 9.143738467 480.2216596 0 0 0 0 Ala-Leu-Cys-Gln 16.85580007 433.1992413 0 0 0 0 Ala-Leu-Ser-Ser 14.99608253 376.1954336 0 0 0 0 Ala-Leu-Thr-His 12.73045157 440.2372615 0 0 0 0 Ala-Leu-Thr-Tyr 8.1358772 466.2425638 0 0 0 0 Ala-Leu-Trp-Asn 12.576476 502.2533383 0 0 0 0 Ala-Lys-Ala-Asn 12.12748559 402.2221161 0 0 0 0 Ala-Met-Cys-His 15.56078438 460.1568213 0 0 0 0 Ala-Met-Cys-Pro 12.35206052 420.1497293 0 0 0 0 Ala-Met-Phe-Ala 14.97312669 474.1696613 0 0 0 0 Ala-Met-Thr-Asp 8.633491563 436.1622501 0 0 0 0 Ala-Phe-Val-Ala 12.87858486 406.2214062 0 0 0 0 Ala-Pro-Ser 15.17531928 273.1321609 0 0 0 0 Ala-Ser 12.25737173 176.0795868 0 0 0 0 Ala-Ser-Ser-His 11.50451846 400.1704802 0 0 0 0 Ala-Ser-Ser-Tyr 14.03347279 472.1802041 0 0 0 0 Ala-Thr-Ala-His 17.49294468 398.1912466 0 0 0 0 Ala-Thr-Asp-Gln 13.56151488 433.1800541 0 0 0 0 Ala-Thr-Gln-Tyr 12.83347694 481.2174444 0 0 0 0 Ala-Thr-Thr-Ala 15.6054475 362.1798266 0 0 0 0 Ala-Trp-Asp-Arg 23.14283585 546.2565824 0 0 0 0 Ala-Trp-Gly-Arg 12.20826128 488.2493292 0 0 0 0 Ala-Val-Gly-Ser 15.70733899 332.1691803 0 0 0 0 Ala-Val-Pro-Ser 14.91299431 372.2005005 0 0 0 0 Ala-Val-Tyr-Arg 12.01091877 507.2800922 0 0 0 0 alpha,alpha'-Trehalose 6-phosphate 16.02045955 422.0820661 C00689 0 LABSPYBHMPDTEL-LIZSDCNHSA-N HMDB01124 Arg-Gln-Gln-Tyr 11.95764803 593.2906108 0 0 0 0 Arg-Glu-Glu-Phe 14.49929356 579.265292 0 0 0 0 Arg-Glu-Glu-Thr 12.34476746 533.2446136 0 0 0 0 Arg-Glu-Ile-Ser 11.44691309 503.2698635 0 0 0 0 Arg-Leu-Lys-Asp 15.93365836 530.3170401 0 0 0 0 Arg-Leu-Ser-Tyr 13.74940877 583.2952387 0 0 0 0 Arg-Met-Phe-Trp 15.7894351 674.2756836 0 0 0 0 Arg-Phe-Phe-Cys 16.0399492 617.2643741 0 0 0 0 Arg-Pro-His-His 14.80321019 545.2816885 0 0 0 0 Arg-Thr-Asp-Tyr 14.75688924 553.2493669 0 0 0 0 Arg-Thr-Gln-Tyr 21.54794963 566.2807766 0 0 0 0 Arg-Thr-Trp-Gln 12.26016769 589.2957402 0 0 0 0 Arg-Val-Asp-Pro 20.5774662 485.259928 0 0 0 0 Arg-Val-Tyr-Arg 12.73933799 592.3427685 0 0 0 0 Asn-Asn-Ser-Tyr 10.76973207 496.1905229 0 0 0 0 Asn-Glu-Asp-Ile 12.26273076 489.2067646 0 0 0 0 Asn-Glu-Ile-Ser 12.37490227 461.2115932 0 0 0 0 Asn-Glu-Ile-Trp 7.836283843 560.2587479 0 0 0 0 Asn-Gly-Ser-His 12.84062274 413.1648061 0 0 0 0 Asn-Ile-Gln-Ile 7.500954872 486.2798356 0 0 0 0 Asn-Leu-Trp-Ser 8.015042803 518.2491302 0 0 0 0 Asn-Lys-Asn-Pro 21.05814357 471.2435627 0 0 0 0 Asn-Lys-Gly-Ser 14.91798005 404.2016122 0 0 0 0 Asn-Met-Trp-His 18.99137182 622.2084207 0 0 0 0 Asn-Thr-Gln-Pro 11.78421844 458.2123825 0 0 0 0 Asn-Trp-Val-His 10.98614511 554.2589202 0 0 0 0 Asn-Trp-Val-Pro 8.13239412 514.2529939 0 0 0 0 Asp-Asp-Asp-Pro 14.97668537 460.1427941 0 0 0 0 Asp-Asp-His-His 15.42693081 522.1834492 0 0 0 0 Asp-Cys-Cys-Ser 16.49821668 426.0874854 0 0 0 0 Asp-Glu-Gly-Ile 10.99054382 432.1853581 0 0 0 0 Asp-Glu-Ile-Leu 12.75606563 488.248217 0 0 0 0 Asp-Glu-Ile-Phe 11.28956977 522.2325145 0 0 0 0 Asp-Glu-Ile-Ser 15.30054334 462.1962539 0 0 0 0 Asp-Glu-Ile-Thr 10.51514231 476.211334 0 0 0 0 Asp-Gly-Ser-His 12.35252181 414.1495956 0 0 0 0 Asp-Ile-Asp-Ile 11.03852176 474.2323094 0 0 0 0 Asp-Leu-Gly-Ser 16.18021123 390.1745932 0 0 0 0 Asp-Leu-Leu-Asp 13.00437744 474.2320837 0 0 0 0 Asp-Leu-Leu-Ser 9.665245675 446.2371474 0 0 0 0 Asp-Leu-Leu-Thr 11.25148456 506.2579283 0 0 0 0 Asp-Leu-Lys-His 14.55176107 511.2752907 0 0 0 0 Asp-Leu-Lys-Lys 16.62655103 502.3111985 0 0 0 0 Asp-Leu-Lys-Thr 13.12074047 475.2653769 0 0 0 0 Asp-Leu-Met-Thr 7.430682083 478.2091809 0 0 0 0 Asp-Leu-Ser-His 14.93832162 470.212083 0 0 0 0 Asp-Leu-Thr-Thr 8.14361458 448.216772 0 0 0 0 Asp-Lys-Trp-Gln 14.93572333 575.269859 0 0 0 0 Asp-Lys-Tyr-Tyr 10.78966778 633.2647125 0 0 0 0 Asp-Met-Phe-Val 15.90388797 546.1904789 0 0 0 0 Asp-Met-Pro-His_1 15.11642309 498.1888193 0 0 0 0 Asp-Met-Pro-His 15.78046201 498.1889062 0 0 0 0 Asp-Met-Thr-Ser 10.54836745 452.1574229 0 0 0 0 Asp-Met-Thr-Thr 10.65211693 466.173285 0 0 0 0 Asp-Phe-Thr-Thr 9.304215917 482.201426 0 0 0 0 Asp-Pro-Pro-Ser 10.89612386 414.1748219 0 0 0 0 Asp-Thr-Thr-Asp 17.22752787 450.1595344 0 0 0 0 Asp-Thr-Thr-Val 12.27763666 434.2008477 0 0 0 0 Asp-Tyr-Tyr 11.90787152 459.1636772 0 0 0 0 Asp-Tyr-Tyr-His 23.1848461 596.2218504 0 0 0 0 Asp-Val-Asp-Pro 9.334351603 444.1856644 0 0 0 0 Asp-Val-Gly-Pro 15.08388253 386.1795552 0 0 0 0 Asp-Val-Pro-His 15.0937649 466.2170808 0 0 0 0 Benzidine 8.44722459 184.0998255 C16444 0 HFACYLZERDEVSX-UHFFFAOYSA-N 0 Berberastine 16.37438831 351.1105947 C09360 0 VFCGRXCCUHLLIP-UHFFFAOYSA-N 0 Bis-D-fructose 2',1:2,1'-dianhydride 12.29859176 324.1054957 C04333 0 DKOQIDXJOZQKIG-IYDDCBTQSA-N 0 Boc-Asn 7.718784375 232.1059289 C01410 0 FYYSQDHBALBGHX-YFKPBYRVSA-N 0 Camoensine 5.982958818 276.1473871 C10758 0 BQLVLWNCTINETI-HTAVTVPLSA-N 0 Cantleyine 4.470837568 207.0897021 C09933 0 MJGLQDXKEOEIFB-LDWIPMOCSA-N 0 Cardiospermin 11.78658228 321.1056101 C08328 0 MQTLCYHUTVTHFO-MPVQUNCYSA-N 0 Celloheptaose 17.91551875 1152.379801 C06216 0 BNABBHGYYMZMOA-IIXPINMKSA-N 0 Cellohexaose 17.35027737 990.3273216 C06217 0 OCIBBXPLUVYKCH-FYTDUCIRSA-N 0 cis-Aconitate 18.11654912 174.0163946 C00417 0 GTZCVFVGUGFEME-IWQZZHSRSA-N HMDB00072 Clavaminic acid 13.59525294 198.0635875 C06660 0 GQHALSXZONOXGJ-WHJCQOFKSA-N 0 Clavulanic acid 15.16134047 199.0480154 C06662 0 HZZVJAQRINQKSD-PBFISZAISA-N 0 Convoline 3.952779808 307.1420368 C10855 0 QKXIPWXFQDIWOM-UHFFFAOYSA-N 0 Cyanazine 4.360230543 240.0897128 C14299 0 MZZBPDKVEFVLFF-UHFFFAOYSA-N 0 Cys-Cys-Gln-Pro 15.2005855 449.1410654 0 0 0 0 Cys-His-His-His 15.9330798 568.1725506 0 0 0 0 Cys-Met-Gly-Ser 7.61037359 396.1133928 0 0 0 0 Cys-Met-Thr-Ser 10.98004257 440.1401037 0 0 0 0 Cystathionine 16.75636357 222.0668975 C00542 0 ILRYLPWNYFXEMH-UHFFFAOYSA-N HMDB00455 Cys-Trp-Cys-Gly 14.97572698 467.1303277 0 0 0 0 D-Arabinonate 13.35954407 166.0476505 C00878 0 QXKAIJAYHKCRRA-JJYYJPOSSA-M 0 decanamide 3.618480257 171.1622589 0 LMFA08010005 TUTWLYPCGCUWQI-UHFFFAOYSA-N 0 Deoxyguanidinoproclavaminic acid 14.21693461 228.1222927 C06656 0 UYADDEKIZFRINK-LURJTMIESA-N 0 D-Glucosamine 16.1116762 179.0793249 C00329 0 MSWZFWKMSRAUBD-IVMDWMLBSA-N HMDB01514 D-Glucose 6-phosphate 16.49435368 260.0298232 C00092 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N HMDB01401 D-Glucuronate 16.48096231 194.0425333 C00191 0 AEMOLEFTQBMNLQ-AQKNRBDQSA-N HMDB00127 D-Phe-Pro-Arg-CH2Cl 8.312109195 450.2146718 C02828 0 KWPACVJPAFGBEQ-BRWVUGGUSA-N 0 D-Ribose 5-phosphate 15.38028186 230.0192313 C00117 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N HMDB01548 D-Sedoheptulose 7-phosphate 15.8571387 290.040213 C05382 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N 0 D-Xylonate 12.4510502 166.0475789 C00502 0 QXKAIJAYHKCRRA-RUVKFHFMSA-M 0 Elastin 12.84562484 552.3630692 C00373 0 DPUYCSDGMSDKKV-MKBYFEBXSA-N 0 Ethanolamine phosphate 15.16135229 141.0190539 C00346 0 SUHOOTKUPISOBE-UHFFFAOYSA-N HMDB00224 FA (13:1) tridecenoic acid 3.640243398 212.1775735 0 LMFA01030044 GQVYBECSNBLQJV-VAWYXSNFSA-N 0 FA (14:1) tetradecenoic acid 3.575137505 226.1930809 0 LMFA01030047 IBYFOBGPNPINBU-OUKQBFOZSA-N HMDB10732 formycin A 12.26807763 269.112394 0 0 SIVHFRZJFCASNV-JPWDWCJRSA-N 0 furaneol glucopyranoside 12.72606607 306.0946513 0 0 VIVUUBYKBXDNAJ-QPLYKKBVSA-N 0 gamma-Glutamyl-beta-cyanoalanine 12.08465872 243.0854769 C05711 0 QUAADUAOVLZBJM-UHFFFAOYSA-N 0 gamma-glutamyl-p-nitroanilide 10.30349339 267.085062 0 0 WMZTYIRRBCGARG-VIFPVBQESA-N 0 Gentioflavine 4.515964482 193.0738122 C09962 0 GLNRAZLQBMAROT-UHFFFAOYSA-N 0 Gln-Gln-Pro-Pro 10.24919183 468.2327634 0 0 0 0 Gln-Ile-Gln-Ile 7.418162842 500.295925 0 0 0 0 Gln-Ile-Ile-Tyr 9.907304343 535.3002532 0 0 0 0 Gln-KPA 15.56546309 473.1411375 0 0 CJELOTFKVVIGSB-SWHQBSNRSA-M 0 Gln-Leu-Met-Gln 7.509782802 518.2512647 0 0 0 0 Gln-Lys-Pro-Pro 12.67207041 468.2692153 0 0 0 0 Gln-Phe-Phe-Tyr 16.05832441 639.2461951 0 0 0 0 Gln-Pro 15.51661252 243.1221076 0 0 0 0 Glu-Ala-Ala 13.50248408 289.1273044 0 0 0 0 Glu-Ala-Asp 17.35145848 333.117341 0 0 0 0 Glu-Ala-Gln-Gln 22.27974278 474.2086996 0 0 0 0 Glu-Ala-Gly-His 13.60448441 412.1705023 0 0 0 0 Glu-Ala-Thr 16.73165548 319.1378158 0 0 0 0 Glu-Ala-Tyr 9.392037182 381.1531133 0 0 0 0 Glu-Asp-Ile 13.8649477 375.1646027 0 0 0 0 Glu-Asp-Met 15.32830743 393.1204607 0 0 0 0 Glu-Asp-Pro-Tyr 9.162893567 522.1959937 0 0 0 0 Glu-Asp-Trp 15.62437331 448.1596288 0 0 0 0 Glu-Cys-Cys 11.01479667 353.0713466 0 0 0 0 Glu-Glu-Gln-Ile 13.80566346 517.2381907 0 0 0 0 Glu-Glu-Gln-Phe 11.13595539 551.2224557 0 0 0 0 Glu-Glu-His 14.9404497 413.1534411 0 0 0 0 Glu-Glu-His-Ile 10.85340536 526.2377491 0 0 0 0 Glu-Glu-Ile-Tyr 12.60474946 552.2435472 0 0 0 0 Glu-Glu-Ile-Val 11.11777303 488.2487777 0 0 0 0 Glu-Glu-Met-Met 17.06227773 538.1757844 0 0 0 0 Glu-Glu-Tyr-Tyr 14.78719306 602.221382 0 0 0 0 Glu-Gly-Met 12.64431418 335.1147306 0 0 0 0 Glu-Gly-Thr 13.96338208 305.1220909 0 0 0 0 Glu-Gly-Tyr 12.69877539 367.1376314 0 0 0 0 Glu-Gly-Val 13.08850645 303.1431175 0 0 0 0 Glu-Ile-Lys-Lys 16.47997357 516.3268698 0 0 0 0 Glu-Ile-Lys-Thr 12.31586182 489.2801415 0 0 0 0 Glu-Ile-Met-Phe 14.95260475 574.2218519 0 0 0 0 Glu-Ile-Met-Trp 10.50505136 577.2586763 0 0 0 0 Glu-Ile-Ser-Thr 10.98797155 448.2164021 0 0 0 0 Glu-Ile-Ser-Tyr 11.01663673 510.2328552 0 0 0 0 Glu-Leu-Lys-His 12.6794482 525.2905739 0 0 0 0 Glu-Lys-Asp-Pro 11.37492978 487.2276095 0 0 0 0 Glu-Lys-Lys-Val 15.53084125 502.3115365 0 0 0 0 Glu-Lys-Met-His 13.10776331 543.2486183 0 0 0 0 Glu-Met-Met-Arg 15.21626999 565.23577 0 0 0 0 Glu-Met-Met-Thr 15.4403043 510.1832163 0 0 0 0 Glu-Met-Ser 12.31561719 365.1255861 0 0 0 0 Glu-Met-Thr 11.65384686 379.1410602 0 0 0 0 Glu-Met-Thr-Ser 8.453083527 466.1729025 0 0 0 0 Glu-Pro-Ser 14.87531613 331.1374184 0 0 0 0 Glu-Pro-Thr 13.50177617 345.1527987 0 0 0 0 Glu-Pro-Tyr 9.689193257 407.1687882 0 0 0 0 Glu-Ser-Tyr 9.762812062 397.1481009 0 0 0 0 glutathione-sulfite 19.2097578 387.0406844 0 0 WVRBCFLALSFRAF-UHFFFAOYSA-L 0 Glu-Thr-Pro-His 16.26545792 482.2121924 0 0 0 0 Glu-Thr-Thr-Thr 10.74379823 450.1960757 0 0 0 0 Glu-Thr-Tyr 9.61091714 411.1634106 0 0 0 0 Glu-Trp-Arg-His 13.78163677 626.2939506 0 0 0 0 Glu-Tyr-Tyr 11.54126402 473.1806265 0 0 0 0 Glycerone phosphate 14.98874102 169.9979015 C00111 0 GNGACRATGGDKBX-UHFFFAOYSA-N HMDB01473 Glycerophosphoglycerol 13.77936819 246.0508186 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0 glycerophosphoserine 14.90999114 259.045925 0 0 ZWZWYGMENQVNFU-AKGZTFGVSA-N 0 Gly-Ser 14.07549669 162.0640246 0 0 WOUIMBGNEUWXQG-UHFFFAOYSA-N 0 Guanine 10.49767364 151.0494491 C00242 0 UYTPUPDQBNUYGX-UHFFFAOYSA-N HMDB00132 Guanosine 12.16434718 283.091376 C00387 0 NYHBQMYGNKIUIF-UUOKFMHZSA-N HMDB00133 Guanosine 3'-phosphate 15.27503586 363.0579399 C06193 0 ZDPUTNZENXVHJC-UUOKFMHZSA-N 0 GYKI 52895 3.877083858 295.1319067 C15094 0 AQTITSBNGSVQNZ-UHFFFAOYSA-N 0 H2S2O3 21.54759318 113.9445774 C05529 0 DHCDFWKWKRSZHF-UHFFFAOYSA-N 0 Hexose phosphate 15.51196051 260.0296771 C02965 0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N 0 His-Lys-Met-Met 16.60190006 545.2438257 0 0 0 0 His-Lys-Trp-Pro 24.95920097 566.2980885 0 0 0 0 His-Met-Trp-Pro 10.68102073 569.2428458 0 0 0 0 His-Met-Trp-Val 15.17385527 571.2592304 0 0 0 0 Histidylprolinediketopiperazine 12.66869696 248.1265935 0 0 LCXWQHWWTPOAFI-UWVGGRQHSA-N HMDB02053 Hordatine B 8.586959228 580.3132261 C08308 0 LRLXAXGCQUOKIO-ATYLQFJESA-N 0 Hymexazol O-glucoside_1 12.53906234 261.0848665 C11102 0 MXURVUIFJOLZNZ-SVFDORGDSA-N 0 Hymexazol O-glucoside_2 13.38097381 261.0842906 C11102 0 MXURVUIFJOLZNZ-SVFDORGDSA-N 0 Hymexazol O-glucoside 14.22204227 261.0844219 C11102 0 MXURVUIFJOLZNZ-SVFDORGDSA-N 0 Hymexazol N-glucoside 16.95516663 261.0845601 C11104 0 AJQPXMGLDMXYMI-HOQQJHGQSA-N 0 Icaritin 3-rhamnoside 4.66727065 532.1940386 0 LMPK12112018 MDKYYFBRCUVEAN-YXGZRXAKSA-N 0 Ile-Arg-Lys 20.75450258 415.2908187 0 0 0 0 Ile-Arg-Ser 14.13330319 420.2328637 0 0 0 0 Ile-Glu-Glu-Glu 16.17017409 518.2220195 0 0 0 0 Ile-Ile-Met 3.894863437 375.2181947 0 0 0 0 Ile-Lys-Lys 20.51085505 387.2845558 0 0 0 0 Ile-Met-Met-Met 11.97121468 524.2149224 0 0 0 0 Ile-Thr-Thr-Ser 11.75807365 466.2275301 0 0 0 0 Ile-Val-Val-Pro 7.061688193 426.2840206 0 0 0 0 Indicaxanthin 13.22645178 308.1007149 C08549 0 RJIIQBYZGJSODH-QWRGUYRKSA-N 0 Indole-3-acetyl-beta-1-D-glucose 8.76978356 337.1158204 C04124 0 0 0 Indole-3-acetyl-myo-inositol 8.069164617 337.1159928 C03868 0 XUACNUJFOIKYPQ-HUSLANRSSA-N 0 Isoclavulanic acid 18.36483928 245.0534567 C11833 0 HZZVJAQRINQKSD-INJCQMSSSA-N 0 Isopnetenyladenosine-5'-diphosphate 16.65529606 495.0928386 C16426 0 VXMXKDAHJURHEN-SDBHATRESA-N 0 L-2,3-Dihydrodipicolinate 15.03635874 215.0434526 C03340 0 UWOCFOFVIBZJGH-YFKPBYRVSA-N HMDB12247 L-5-methylhydantoin 16.57488747 114.0427252 0 0 VMAQYKGITHDWKL-REOHCLBHSA-N 0 L-Cysteate 15.41312564 169.0044628 C00506 0 XVOYSCVBGLVSOL-REOHCLBHSA-N HMDB02757 Leu-Asp-Asp 14.44722257 361.1483296 0 0 0 0 Leu-Met-Gly 7.931232535 365.161869 0 0 0 0 L-gamma-Glutamyl-L-hypoglycin 12.26598742 270.1214889 C08280 0 UYDZYCPIQSRXKU-CIUDSAMLSA-N 0 L-Rhamnulose 10.59764765 200.0448338 C00861 0 QZNPNKJXABGCRC-FUTKDDECSA-N HMDB10207 Lys-Ala-Pro 15.20907463 314.1955728 0 0 0 0 Lys-Arg 23.07979883 302.2067866 0 0 0 0 Lys-Gly 16.06333202 203.126855 0 0 0 0 Lys-Lys-Gly 21.05777178 331.2221375 0 0 0 0 Lys-Lys-Thr 20.67184332 375.2482992 0 0 0 0 Lys-Lys-Tyr 21.54265892 437.26374 0 0 0 0 Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose 14.85751285 463.1089222 C04789 0 0 0 Lys-Phe-Val 8.790290627 392.2434219 0 0 0 0 Lys-Pro-Pro 16.68399695 340.210659 0 0 0 0 Lys-Pro-Pro-Pro 21.06365898 437.2638056 0 0 0 0 Lys-Thr-Thr 14.86766544 348.2005625 0 0 0 0 Lys-Val-Arg 20.76810005 401.275187 0 0 0 0 maltononaose 18.19495368 738.2433484 0 0 KNBVLVBOKWRYEP-XYLDXDTCSA-N HMDB13001 Medicagol 3.8680936 296.0321262 0 LMPK12090025 URMVEUAWRUQHON-UHFFFAOYSA-N 0 melibionate 15.34928871 358.1110866 0 0 MUUBPEHTAPZMCA-RQPDCMAESA-M 0 meso-Tartaric acid 16.38655294 150.0163899 C00552 0 FEWJPZIEWOKRBE-XIXRPRMCSA-N 0 Met-Gly_1 7.474519505 206.0722706 0 0 QXOHLNCNYLGICT-YFKPBYRVSA-N 0 Met-Gly 11.07672775 252.0777793 0 0 QXOHLNCNYLGICT-YFKPBYRVSA-N 0 Met-Gly-Tyr 15.37661491 405.111687 0 0 0 0 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 3.485942188 396.2507752 0 LMFA01040054 SGTSZTLPOBUMKG-CXQIITPCSA-N 0 Met-Met-Val-Tyr 13.30478904 542.2223753 0 0 0 0 Met-Phe-Val 6.902779682 395.1875168 0 0 0 0 Met-Ser-Ser 11.33870718 323.1141522 0 0 0 0 Met-Ser-Tyr 7.389501765 399.1457954 0 0 0 0 Met-Thr-Tyr-Tyr 12.14262201 576.2264838 0 0 0 0 Met-Val-Tyr 15.60677054 447.1585228 0 0 0 0 Miotine 4.335585103 268.1422196 C11763 0 KQOUPMYYRQWZLI-UHFFFAOYSA-N 0 Miserotoxin 8.390424787 267.0959527 C08507 0 JDJSHLXEHWCLEP-SYHAXYEDSA-N 0 Muramic acid 12.57689392 251.1005156 C06470 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N HMDB03254 Myxochlin B 4.449442053 405.1896208 C06449 0 HQEULXXQFICACJ-UHFFFAOYSA-N 0 N-(3-oxooctanoyl)-L-homoserine 4.199538465 259.1419146 0 0 0 0 N-(4-nitrophenyl)validamine 10.75291329 298.1163551 0 0 JXUGHMBEWUEHHW-YZJOIWJPSA-N 0 N-(phosphonacetyl)-L-aspartate 15.54419539 255.0142719 0 0 ZZKNRXZVGOYGJT-VKHMYHEASA-N 0 N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine) 13.15952754 582.3364389 0 0 0 0 N5-formyl-N5-hydroxy-L-ornithine 12.72137864 176.0795625 0 0 0 0 N-Acetyl-aspartyl-glutamate 13.80427418 304.0912705 C12270 0 OPVPGKGADVGKTG-UHFFFAOYSA-N HMDB01067 N-Acetyl-L-tyrosine 8.219561548 223.0844124 0 0 CAHKINHBCWCHCF-JTQLQIEISA-N HMDB00866 N-Acetylneuraminate 12.88438794 309.1058645 C00270 0 SQVRNKJHWKZAKO-LUWBGTNYSA-N HMDB00230 N-Carbamoyl-L-aspartate 13.21352103 176.0432684 C00438 0 HLKXYZVTANABHZ-REOHCLBHSA-N HMDB00828 N-Feruloylglycine 4.689252797 251.079187 C02564 0 CLGNQAIRBLDHIN-HWKANZROSA-N 0 Ngamma-Nitro-L-arginine methyl ester 11.61115253 269.0895192 C04337 0 KCWZGJVSDFYRIX-YFKPBYRVSA-N 0 Nicotinate D-ribonucleoside 13.483631 255.074571 C05841 0 PUEDDPCUCPRQNY-ZYUZMQFOSA-O HMDB06809 N-Methyl-2-oxoglutaramate 14.09060532 205.0585482 C03623 0 MOIJYNHJLPUMNX-UHFFFAOYSA-N 0 N-Methylhexanamide 4.094449763 129.115333 C02722 LMFA08020142 RSPBQSYWXAROOO-UHFFFAOYSA-N 0 N-Succinyl-L-glutamate 13.23939843 247.0691981 C05931 0 JCNBNOQGFSXOML-YFKPBYRVSA-N 0 N-Succinyl-L-L-2-6-diaminopimelate 13.26761667 290.1111953 0 0 GLXUWZBUPATPBR-MLWJPKLSSA-L HMDB12267 nva-FMDP 8.192284617 315.1429211 0 0 UIRYEXFXYYEJGD-MUNZNRDXSA-N 0 O-Acetylneuraminic acid 14.30873078 309.1058991 C03525 0 BJOZNDRNJJZHPZ-LUWBGTNYSA-N 0 octyl beta-1,6-D-galactofuranosyl-alpha-D-glucopyranoside 4.833564102 454.2413924 0 0 0 0 O-Phospho-L-homoserine 15.3113685 199.0246196 C01102 0 FXDNYOANAXWZHG-VKHMYHEASA-N HMDB03484 Ophthalmicacid 12.59371433 289.1275131 0 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N HMDB05765 PG(32:0) 3.336076653 722.5083432 0 0 0 0 PG(32:1) 3.333103957 720.4933821 0 0 0 0 PG(33:1) 3.329038717 734.5094954 0 LMGP04010254 YBMBGCRCYPZPRW-NYMVISBMSA-N 0 PG(34:2) 3.327201053 746.5100991 0 LMGP04010485 OKLFBFZTIAAQCG-OPIKARGUSA-N 0 PG(35:1) 3.328561115 762.5407297 0 LMGP04010214 NIORGITWJYXLNF-VIGWCXIXSA-N 0 PG(35:2) 3.327242433 760.5246367 0 LMGP04010215 DWIAHTSGFGBNNY-VNEGZISYSA-N 0 Phellamurin 5.698215972 518.1787656 C09808 0 GRDZTDZJQRPNCN-YIANMRPHSA-N 0 Phe-Ser-Ser-Ser 8.809226935 426.1745976 0 0 0 0 Phe-Thr-Ser 7.409828217 353.158537 0 0 0 0 Phosphoenolpyruvate 17.67372198 167.9823128 C00074 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N HMDB00263 Phosphophosphinate 15.9217454 275.0321895 C12022 0 BAIYWTZQRMCJBV-FMMPLYQGSA-N 0 PI(32:4) 3.706021485 802.4616112 0 0 CWCALGUMYCQMED-FJFLXMCJSA-N 0 PIP(16:1(9Z)/18:0) 3.812690767 888.4742256 C00626 0 QNYMBSGYJKWSEC-XLKALSDESA-N HMDB09940 polyprenylpyrophosphate 4.479599607 300.0526429 0 0 YJTQQQQPZUKKGG-GQCTYLIASA-K 0 Portulacaxanthin III 13.71404798 268.0692792 C08566 0 ZZZQMKRQWYRKFG-HVXFQPPXSA-N 0 Proacacipetalin 9.494108762 259.1051481 C08338 0 KVHIMSJVFJPBKJ-MPVQUNCYSA-N 0 Propanoyl phosphate 11.11444614 154.0031269 C02876 0 FMNMEQSRDWIBFO-UHFFFAOYSA-N 0 PS(19:1(9Z)/0:0) 7.511396172 537.307442 0 LMGP03050019 KDKUPWGASYOIMK-MCNIBRDVSA-N 0 pseudaminic acid 9.185796383 334.1372744 0 0 0 0 Pseudopurpurin 11.1594067 346.0328446 C10394 0 OOKBSCGBRWBGFL-UHFFFAOYSA-N 0 Pseudouridine 5'-phosphate 13.68887465 324.0356298 C01168 0 MOBMOJGXNHLLIR-GBNDHIKLSA-N HMDB01271 Pyruvate oxime 10.49855536 103.0268194 C02193 0 MVGBKLTYYAYYGY-RQOWECAXSA-N HMDB02455 Raffinose 16.05832382 504.1686753 C00492 0 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N HMDB03213 S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 9.274798193 641.2981489 0 0 0 HMDB13056 S-(3-oxo-3-carboxy-n-propyl)cysteine 12.27040865 221.0356169 0 0 MXVUEJUCBIAFCN-UHFFFAOYSA-N HMDB02135 Sarracine 4.261141807 337.1899084 C10383 0 YMUQRQKYYOWGPN-SLEGRLQASA-N 0 serotonin O-sulfate_1 7.490796697 256.0516561 0 0 JFWYSGGSCOOBGK-UHFFFAOYSA-N 0 serotonin O-sulfate 8.063000277 256.0516801 0 0 JFWYSGGSCOOBGK-UHFFFAOYSA-N 0 Ser-Ser-Tyr 12.54625546 355.1374582 0 0 0 0 sinefungin 15.01363098 381.1762177 0 0 LMXOHSDXUQEUSF-PWAUXLQOSA-O 0 sn-glycero-3-Phospho-1-inositol 15.61255031 334.0662767 C01225 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N HMDB11649 Stachyose 16.7435741 666.2209795 C01613 0 UQZIYBXSHAGNOE-XNSRJBNMSA-N HMDB03553 Subaphyllin 4.925641768 264.1474227 C10497 0 SFUVCMKSYKHYLD-FNORWQNLSA-N 0 Taurine 14.98235718 125.0146348 C00245 0 XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB00251 Thr-Glu-Glu-Glu 18.41727177 506.185923 0 0 0 0 Thr-Pro-His_1 14.61719226 353.1697745 0 0 0 0 Thr-Pro-His 15.22740591 353.1696484 0 0 0 0 Thr-Tyr 15.68610586 328.1268021 0 0 0 0 Tremulacin_1 4.655108675 528.1634489 C09973 0 RCKCYCDBDYUIGM-LFMHJWGUSA-N 0 Tremulacin 5.857899287 528.1633272 C09973 0 RCKCYCDBDYUIGM-LFMHJWGUSA-N 0 Tri-N-acetylchitotriose 20.32066667 663.2238089 0 0 LRDDKCYRFNJZBX-WHFMPQCRSA-N HMDB06698 Trp-Ala 7.888279983 275.1263079 0 0 OHGNSVACHBZKSS-GZMMTYOYSA-N HMDB13209 Trp-Cys-Arg 15.16267538 463.1994828 0 0 0 0 Trp-Ser 12.76116867 291.1215215 0 0 0 0 UDP 16.30316666 404.0017639 C00015 0 XCCTYIAWTASOJW-XVFCMESISA-N HMDB00295 UMP 14.67216122 324.0356033 C00105 0 DJJCXFVJDGTHFX-XVFCMESISA-N HMDB00288 Urate 12.34258546 168.0281728 C00366 0 LEHOTFFKMJEONL-UHFFFAOYSA-N HMDB00289 Veratridine 4.456629208 673.3446474 C06544 0 FVECELJHCSPHKY-UIHGVQCZSA-N 0 Vicianose 13.73275876 312.1065424 C01625 0 QYNRIDLOTGRNML-ULAALWPKSA-N 0 Withasomnine 8.920484963 230.1051343 C10625 0 FOJCJLSJZFQCID-UHFFFAOYSA-N 0 Xylobiose_1 13.29284953 282.0955137 C01630 0 LGQKSQQRKHFMLI-WSNPFVOISA-N 0 Xylobiose 15.91403072 282.0947277 C01630 0 LGQKSQQRKHFMLI-WSNPFVOISA-N 0 METABOLITES_END #END