#METABOLOMICS WORKBENCH Maythamhussein_77_20241017_155549 DATATRACK_ID:5293 STUDY_ID:ST003521 ANALYSIS_ID:AN005783 PROJECT_ID:PR002166 VERSION 1 CREATED_ON October 17, 2024, 7:53 pm #PROJECT PR:PROJECT_TITLE Metabolic Profiling Unveils Enhanced Antibacterial Synergy of Polymyxin B and PR:PROJECT_TITLE Teixobactin against Multi-Drug Resistant Acinetobacter baumannii PR:PROJECT_TYPE Untargeted metabolomics PR:PROJECT_SUMMARY This untargeted metabolomics study investigated the synergistic antibacterial PR:PROJECT_SUMMARY activity of polymyxin B and Leu10-teixobactin, a depsipeptide inhibitor of cell PR:PROJECT_SUMMARY wall biosynthesis. Checkerboard microdilution assays revealed a significant PR:PROJECT_SUMMARY synergy against polymyxin-susceptible and -resistant A. baumannii, excluding PR:PROJECT_SUMMARY lipopolysaccharide-deficient variants. Time-kill assays confirmed bactericidal PR:PROJECT_SUMMARY synergy, reducing bacterial burden by approximately 4-6-log10CFU/mL. The PR:PROJECT_SUMMARY combination (2xMIC polymyxin B and 0.5xMIC Leu10-teixobactin) prevented PR:PROJECT_SUMMARY bacterial regrowth after 24 h, indicating sustained efficacy against the PR:PROJECT_SUMMARY emergence of resistant mutants. The analysis of A. baumannii ATCCTM 19606 PR:PROJECT_SUMMARY metabolome demonstrated that the polymyxin B–Leu10-teixobactin combination PR:PROJECT_SUMMARY produced more pronounced perturbation compared to the individual antibiotics PR:PROJECT_SUMMARY across all time points (1, 3 and 6 h). Pathway analysis revealed that lipid PR:PROJECT_SUMMARY metabolism, cell envelope biogenesis, and cellular respiration were PR:PROJECT_SUMMARY predominantly impacted by the combination, and to a lesser extent by polymyxin B PR:PROJECT_SUMMARY monotherapy. Leu10-teixobactin treatment alone had only a minor impact on the PR:PROJECT_SUMMARY metabolome, primarily at the 6 h time point. Peptidoglycan assays confirmed the PR:PROJECT_SUMMARY combination’s concerted deleterious effects on bacterial cell envelope PR:PROJECT_SUMMARY integrity. Electron microscopy further substantiated these findings, revealing PR:PROJECT_SUMMARY pronounced cell envelope damage, membrane blebbing, and vacuole formation. These PR:PROJECT_SUMMARY findings highlight the potential of the polymyxin B–Leu10-teixobactin PR:PROJECT_SUMMARY combination as an effective treatment in preventing resistance in A. baumannii. PR:INSTITUTE Monash University PR:DEPARTMENT Pharmacology PR:LABORATORY Velkov PR:LAST_NAME Hussein PR:FIRST_NAME Maytham PR:ADDRESS 9 Ancora Imparo Way, Building 13E, Monash University PR:EMAIL maytham.hussein.old@monash.edu PR:PHONE +61406574736 PR:PUBLICATIONS Metabolic Profiling Unveils Enhanced Antibacterial Synergy of Polymyxin B and PR:PUBLICATIONS Teixobactin against Multi-Drug Resistant Acinetobacter baumannii PR:CONTRIBUTORS Maytham Hussein,1* Zhisen Kang,1 Stephanie L. Neville,2 Rafah Allobawi,1 Varsha PR:CONTRIBUTORS Thrombare,1 Augustine Jing Jie Koh,1,3 Jonathan Wilksch,2 Simon Crawford,4 PR:CONTRIBUTORS Mudher Khudhur Mohammed,5 Christopher A. McDevitt,2 Mark Baker,6 Gauri G. Rao,7* PR:CONTRIBUTORS Jian Li,4* Tony Velkov1* #STUDY ST:STUDY_TITLE Metabolic Profiling Unveils Enhanced Antibacterial Synergy of Polymyxin B and ST:STUDY_TITLE Teixobactin against Multi-Drug Resistant Acinetobacter baumannii ST:STUDY_TYPE Biomedical research ST:STUDY_SUMMARY This untargeted metabolomics study investigated the synergistic antibacterial ST:STUDY_SUMMARY activity of polymyxin B and Leu10-teixobactin, a depsipeptide inhibitor of cell ST:STUDY_SUMMARY wall biosynthesis. Checkerboard microdilution assays revealed a significant ST:STUDY_SUMMARY synergy against polymyxin-susceptible and -resistant A. baumannii, excluding ST:STUDY_SUMMARY lipopolysaccharide-deficient variants. Time-kill assays confirmed bactericidal ST:STUDY_SUMMARY synergy, reducing bacterial burden by approximately 4-6-log10CFU/mL. The ST:STUDY_SUMMARY combination (2xMIC polymyxin B and 0.5xMIC Leu10-teixobactin) prevented ST:STUDY_SUMMARY bacterial regrowth after 24 h, indicating sustained efficacy against the ST:STUDY_SUMMARY emergence of resistant mutants. The analysis of A. baumannii ATCCTM 19606 ST:STUDY_SUMMARY metabolome demonstrated that the polymyxin B–Leu10-teixobactin combination ST:STUDY_SUMMARY produced more pronounced perturbation compared to the individual antibiotics ST:STUDY_SUMMARY across all time points (1, 3 and 6 h). Pathway analysis revealed that lipid ST:STUDY_SUMMARY metabolism, cell envelope biogenesis, and cellular respiration were ST:STUDY_SUMMARY predominantly impacted by the combination, and to a lesser extent by polymyxin B ST:STUDY_SUMMARY monotherapy. Leu10-teixobactin treatment alone had only a minor impact on the ST:STUDY_SUMMARY metabolome, primarily at the 6 h time point. Peptidoglycan assays confirmed the ST:STUDY_SUMMARY combination’s concerted deleterious effects on bacterial cell envelope ST:STUDY_SUMMARY integrity. Electron microscopy further substantiated these findings, revealing ST:STUDY_SUMMARY pronounced cell envelope damage, membrane blebbing, and vacuole formation. These ST:STUDY_SUMMARY findings highlight the potential of the polymyxin B–Leu10-teixobactin ST:STUDY_SUMMARY combination as an effective treatment in preventing resistance in A. baumannii. ST:INSTITUTE Monash University ST:DEPARTMENT Pharmacology ST:LABORATORY Velkov ST:LAST_NAME HUSSEIN ST:FIRST_NAME MAYTHAM ST:ADDRESS 9 Ancora Imparo Way, Building 13E, Monash University ST:EMAIL maytham.hussein.old@monash.edu ST:PHONE +61406574736 ST:PUBLICATIONS Metabolic Profiling Unveils Enhanced Antibacterial Synergy of Polymyxin B and ST:PUBLICATIONS Teixobactin against Multi-Drug Resistant Acinetobacter baumannii #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Acinetobacter baumannii SU:TAXONOMY_ID 509173 SU:GENOTYPE_STRAIN Acinetobacter baumannii ATCC 19606 SU:AGE_OR_AGE_RANGE NA SU:WEIGHT_OR_WEIGHT_RANGE NA SU:HEIGHT_OR_HEIGHT_RANGE NA SU:GENDER Not applicable SU:CELL_BIOSOURCE_OR_SUPPLIER NA SU:CELL_STRAIN_DETAILS NA SU:SUBJECT_COMMENTS NA SU:CELL_PRIMARY_IMMORTALIZED NA SU:CELL_PASSAGE_NUMBER NA SU:CELL_COUNTS NA SU:SPECIES_GROUP NA #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Blank_1 Sample source:Extraction blank | raw file name:Blank_1 SUBJECT_SAMPLE_FACTORS - Blank_2 Sample source:Extraction blank | raw file name:Blank_2 SUBJECT_SAMPLE_FACTORS - Blank_3 Sample source:Extraction blank | raw file name:Blank_3 SUBJECT_SAMPLE_FACTORS - Blank_4 Sample source:Extraction blank | raw file name:Blank_4 SUBJECT_SAMPLE_FACTORS - Blank_5 Sample source:Extraction blank | raw file name:Blank_5 SUBJECT_SAMPLE_FACTORS - Control_1h_1 Sample source:Control_1h | raw file name:Control_1h_1 SUBJECT_SAMPLE_FACTORS - Control_1h_2 Sample source:Control_1h | raw file name:Control_1h_2 SUBJECT_SAMPLE_FACTORS - Control_1h_3 Sample source:Control_1h | raw file name:Control_1h_3 SUBJECT_SAMPLE_FACTORS - Control_1h_4 Sample source:Control_1h | raw file name:Control_1h_4 SUBJECT_SAMPLE_FACTORS - Control_3h_1 Sample source:Control_3h | raw file name:Control_3h_1 SUBJECT_SAMPLE_FACTORS - Control_3h_2 Sample source:Control_3h | raw file name:Control_3h_2 SUBJECT_SAMPLE_FACTORS - Control_3h_3 Sample source:Control_3h | raw file name:Control_3h_3 SUBJECT_SAMPLE_FACTORS - Control_3h_4 Sample source:Control_3h | raw file name:Control_3h_4 SUBJECT_SAMPLE_FACTORS - Control_6h_1 Sample source:Control_6h | raw file name:Control_6h_1 SUBJECT_SAMPLE_FACTORS - Control_6h_2 Sample source:Control_6h | raw file name:Control_6h_2 SUBJECT_SAMPLE_FACTORS - Control_6h_3 Sample source:Control_6h | raw file name:Control_6h_3 SUBJECT_SAMPLE_FACTORS - Control_6h_4 Sample source:Control_6h | raw file name:Control_6h_4 SUBJECT_SAMPLE_FACTORS - QC_1 Sample source:Pooled QC | raw file name:QC_1 SUBJECT_SAMPLE_FACTORS - QC_2 Sample source:Pooled QC | raw file name:QC_2 SUBJECT_SAMPLE_FACTORS - QC_3 Sample source:Pooled QC | raw file name:QC_3 SUBJECT_SAMPLE_FACTORS - QC_4 Sample source:Pooled QC | raw file name:QC_4 SUBJECT_SAMPLE_FACTORS - QC_5 Sample source:Pooled QC | raw file name:QC_5 SUBJECT_SAMPLE_FACTORS - PMB_1h_1 Sample source:Polymyxin B_1h | raw file name:PMB_1h_1 SUBJECT_SAMPLE_FACTORS - PMB_1h_2 Sample source:Polymyxin B_1h | raw file name:PMB_1h_2 SUBJECT_SAMPLE_FACTORS - PMB_1h_3 Sample source:Polymyxin B_1h | raw file name:PMB_1h_3 SUBJECT_SAMPLE_FACTORS - PMB_1h_4 Sample source:Polymyxin B_1h | raw file name:PMB_1h_4 SUBJECT_SAMPLE_FACTORS - PMB_3h_1 Sample source:Polymyxin B_3h | raw file name:PMB_3h_1 SUBJECT_SAMPLE_FACTORS - PMB_3h_2 Sample source:Polymyxin B_3h | raw file name:PMB_3h_2 SUBJECT_SAMPLE_FACTORS - PMB_3h_3 Sample source:Polymyxin B_3h | raw file name:PMB_3h_3 SUBJECT_SAMPLE_FACTORS - PMB_3h_4 Sample source:Polymyxin B_3h | raw file name:PMB_3h_4 SUBJECT_SAMPLE_FACTORS - PMB_6h_1 Sample source:Polymyxin B_6h | raw file name:PMB_6h_1 SUBJECT_SAMPLE_FACTORS - PMB_6h_2 Sample source:Polymyxin B_6h | raw file name:PMB_6h_2 SUBJECT_SAMPLE_FACTORS - PMB_6h_3 Sample source:Polymyxin B_6h | raw file name:PMB_6h_3 SUBJECT_SAMPLE_FACTORS - PMB_6h_4 Sample source:Polymyxin B_6h | raw file name:PMB_6h_4 SUBJECT_SAMPLE_FACTORS - TX_1h_1 Sample source:Leu10-teixobactin_1h | raw file name:TX_1h_1 SUBJECT_SAMPLE_FACTORS - TX_1h_2 Sample source:Leu10-teixobactin_1h | raw file name:TX_1h_2 SUBJECT_SAMPLE_FACTORS - TX_1h_3 Sample source:Leu10-teixobactin_1h | raw file name:TX_1h_3 SUBJECT_SAMPLE_FACTORS - TX_1h_4 Sample source:Leu10-teixobactin_1h | raw file name:TX_1h_4 SUBJECT_SAMPLE_FACTORS - TX_3h_1 Sample source:Leu10-teixobactin_3h | raw file name:TX_3h_1 SUBJECT_SAMPLE_FACTORS - TX_3h_2 Sample source:Leu10-teixobactin_3h | raw file name:TX_3h_2 SUBJECT_SAMPLE_FACTORS - TX_3h_3 Sample source:Leu10-teixobactin_3h | raw file name:TX_3h_3 SUBJECT_SAMPLE_FACTORS - TX_3h_4 Sample source:Leu10-teixobactin_3h | raw file name:TX_3h_4 SUBJECT_SAMPLE_FACTORS - TX_6h_1 Sample source:Leu10-teixobactin_6h | raw file name:TX_6h_1 SUBJECT_SAMPLE_FACTORS - TX_6h_2 Sample source:Leu10-teixobactin_6h | raw file name:TX_6h_2 SUBJECT_SAMPLE_FACTORS - TX_6h_3 Sample source:Leu10-teixobactin_6h | raw file name:TX_6h_3 SUBJECT_SAMPLE_FACTORS - TX_6h_4 Sample source:Leu10-teixobactin_6h | raw file name:TX_6h_4 SUBJECT_SAMPLE_FACTORS - COM_1h_1 Sample source:Combination_1h | raw file name:COM_1h_1 SUBJECT_SAMPLE_FACTORS - COM_1h_2 Sample source:Combination_1h | raw file name:COM_1h_2 SUBJECT_SAMPLE_FACTORS - COM_1h_3 Sample source:Combination_1h | raw file name:COM_1h_3 SUBJECT_SAMPLE_FACTORS - COM_1h_4 Sample source:Combination_1h | raw file name:COM_1h_4 SUBJECT_SAMPLE_FACTORS - COM_3h_1 Sample source:Combination_3h | raw file name:COM_3h_1 SUBJECT_SAMPLE_FACTORS - COM_3h_2 Sample source:Combination_3h | raw file name:COM_3h_2 SUBJECT_SAMPLE_FACTORS - COM_3h_3 Sample source:Combination_3h | raw file name:COM_3h_3 SUBJECT_SAMPLE_FACTORS - COM_3h_4 Sample source:Combination_3h | raw file name:COM_3h_4 SUBJECT_SAMPLE_FACTORS - COM_6h_1 Sample source:Combination_6h | raw file name:COM_6h_1 SUBJECT_SAMPLE_FACTORS - COM_6h_2 Sample source:Combination_6h | raw file name:COM_6h_2 SUBJECT_SAMPLE_FACTORS - COM_6h_3 Sample source:Combination_6h | raw file name:COM_6h_3 SUBJECT_SAMPLE_FACTORS - COM_6h_4 Sample source:Combination_6h | raw file name:COM_6h_4 #COLLECTION CO:COLLECTION_SUMMARY An untargeted metabolomics study was carried out to explore the synergistic CO:COLLECTION_SUMMARY antibacterial activity of polymyxin B and Leu10-teixobactin against A. baumannii CO:COLLECTION_SUMMARY ATCCTM 19606 using a concentration of 1 mg/L for polymyxin B, 4 mg/L for CO:COLLECTION_SUMMARY Leu10-teixobactin. Samples were taken and analyzed at the 1-, 3-, and 6-h time CO:COLLECTION_SUMMARY points in 4 biological replicates. An overnight culture was prepared by CO:COLLECTION_SUMMARY inoculating a single colony into 100 mL CAMHB in 250 mL conical flasks (Pyrex) CO:COLLECTION_SUMMARY and incubating the suspension in a shaker at 37°C and 180 rpm for ~16 h. After CO:COLLECTION_SUMMARY incubation overnight, log-phase cells were prepared in fresh MHB and then CO:COLLECTION_SUMMARY incubated for 2 h at 37°C at 180 rpm to log phase with a starting bacterial CO:COLLECTION_SUMMARY inoculum of 108 CFU/mL. CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY Stock solutions of polymyxin B, Leu10-teixobactin or their combination were TR:TREATMENT_SUMMARY added accordingly to three treatment flasks, with final concentrations of 1 mg/L TR:TREATMENT_SUMMARY for polymyxin B, 4 mg/L for Leu10-teixobactin, and the respective combination TR:TREATMENT_SUMMARY concentrations; the fourth flask served as the untreated control. The flasks TR:TREATMENT_SUMMARY were then incubated at 37°C with shaking at 180 rpm. At each time point (1, 3, TR:TREATMENT_SUMMARY and 6 h), 15-mL samples were transferred to 50-mL Falcon tubes for quenching, TR:TREATMENT_SUMMARY and the optical density reading at 600 nm (OD600) was then measured and TR:TREATMENT_SUMMARY normalized to the pre-treatment level of approximately ~0.5 with fresh CAMHB. TR:TREATMENT_SUMMARY Samples were then centrifuged at 3,220 g and 4°C for 10 min, and the TR:TREATMENT_SUMMARY supernatants were removed. The pellets were stored at -80°C until metabolite TR:TREATMENT_SUMMARY extraction. The experiment was performed in 4 biological replicates to reduce TR:TREATMENT_SUMMARY the bias from inherent random variation. TR:TREATMENT_DOSE 1mg/L polymyxin B;4mg/L Leu10-teixobactin TR:CELL_MEDIA Cation-Adjusted Mueller–Hinton Broth (CAMHB) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The bacterial pellets were washed twice in 1 mL of 0.9% saline and then SP:SAMPLEPREP_SUMMARY centrifuged at 3,220 g and 4°C for 5 min to remove residual extracellular SP:SAMPLEPREP_SUMMARY metabolites and medium components. The washed pellets were resuspended in a cold SP:SAMPLEPREP_SUMMARY extraction solvent (chloroform-methanol-water at 1:3:1, vol/vol) containing 1 SP:SAMPLEPREP_SUMMARY µM each of the internal standards SP:SAMPLEPREP_SUMMARY 3-[(3-cholamidopropyl)-dimethylammonio]-1-propanesulfonate (CHAPS), SP:SAMPLEPREP_SUMMARY N-cyclohexyl-3-aminopropanesulfonic acid (CAPS), piperazine-N, N-bis SP:SAMPLEPREP_SUMMARY (2-ethanesulfonic acid) (PIPES), and Tris. The samples were then frozen in SP:SAMPLEPREP_SUMMARY liquid nitrogen, thawed on ice, and vortexed to release the intracellular SP:SAMPLEPREP_SUMMARY metabolites (3 times). Next, the samples were transferred to 1.5-mL Eppendorf SP:SAMPLEPREP_SUMMARY tubes and centrifuged at 14,000 g at 4°C for 10 min to remove any particulate SP:SAMPLEPREP_SUMMARY matter. Finally, 200 µL of the supernatant was transferred into injection vials SP:SAMPLEPREP_SUMMARY for liquid chromatography-mass spectrometry (LC-MS) analysis. An equal volume of SP:SAMPLEPREP_SUMMARY each sample was combined and used as a quality control (QC) sample #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC-HILIC (150 x 4.6mm,3.5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate CH:SOLVENT_B 100% 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 4 C CH:METHODS_FILENAME Metabolomics_pHILIC_Parkville_v1.pdf CH:COLUMN_PRESSURE 60 bar at starting conditions. 180 bar at %A CH:INJECTION_TEMPERATURE 4 C CH:INTERNAL_STANDARD CAPS, CHAPS, PIPES CH:ANALYTICAL_TIME 32 min CH:CAPILLARY_VOLTAGE 3.5 kV CH:OVEN_TEMPERATURE 25 C CH:WASHING_BUFFER syringe wash 50% IPA CH:WEAK_WASH_SOLVENT_NAME 50% IPA CH:STRONG_WASH_SOLVENT_NAME 50% IPA CH:SAMPLE_LOOP_SIZE 25 uL CH:SAMPLE_SYRINGE_SIZE 25 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Samples were injected into a nano-high-performance liquid chromatography MS:MS_COMMENTS (nano-HPLC) system (Dionex UltiMate 3000 RSLCnano System; Thermo Fisher MS:MS_COMMENTS Scientific), equipped with a ZIC-pHILIC column (SeQuant, 5 μm, polymeric, 150 MS:MS_COMMENTS × 4.6 mm; Merck), and coupled to a Q-Exactive Orbitrap mass spectrometer MS:MS_COMMENTS (Thermo Fisher Scientific, Australia). The mass spectrometer operated in MS:MS_COMMENTS positive/negative ion–switching electron-spray ionisation (ESI) mode, with a MS:MS_COMMENTS full scan range set at 85-1275 m/z and a resolution of 35,000. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples Blank_1 Blank_2 Blank_3 Blank_4 Blank_5 COM_1h_1 COM_1h_2 COM_1h_3 COM_1h_4 COM_3h_1 COM_3h_2 COM_3h_3 COM_3h_4 COM_6h_1 COM_6h_2 COM_6h_3 COM_6h_4 Control_1h_1 Control_1h_2 Control_1h_3 Control_1h_4 Control_3h_1 Control_3h_2 Control_3h_3 Control_3h_4 Control_6h_1 Control_6h_2 Control_6h_3 Control_6h_4 PMB_1h_1 PMB_1h_2 PMB_1h_3 PMB_1h_4 PMB_3h_1 PMB_3h_2 PMB_3h_3 PMB_3h_4 PMB_6h_1 PMB_6h_2 PMB_6h_3 PMB_6h_4 QC_1 QC_2 QC_3 QC_4 QC_5 TX_1h_1 TX_1h_2 TX_1h_3 TX_1h_4 TX_3h_1 TX_3h_2 TX_3h_3 TX_3h_4 TX_6h_1 TX_6h_2 TX_6h_3 TX_6h_4 Factors Sample source:Extraction blank | raw file name:Blank_1 Sample source:Extraction blank | raw file name:Blank_2 Sample source:Extraction blank | raw file name:Blank_3 Sample source:Extraction blank | raw file name:Blank_4 Sample source:Extraction blank | raw file name:Blank_5 Sample source:Combination_1h | raw file name:COM_1h_1 Sample source:Combination_1h | raw file name:COM_1h_2 Sample source:Combination_1h | raw file name:COM_1h_3 Sample source:Combination_1h | raw file name:COM_1h_4 Sample source:Combination_3h | raw file name:COM_3h_1 Sample source:Combination_3h | raw file name:COM_3h_2 Sample source:Combination_3h | raw file name:COM_3h_3 Sample source:Combination_3h | raw file name:COM_3h_4 Sample source:Combination_6h | raw file name:COM_6h_1 Sample source:Combination_6h | raw file name:COM_6h_2 Sample source:Combination_6h | raw file name:COM_6h_3 Sample source:Combination_6h | raw file name:COM_6h_4 Sample source:Control_1h | raw file name:Control_1h_1 Sample source:Control_1h | raw file name:Control_1h_2 Sample source:Control_1h | raw file name:Control_1h_3 Sample source:Control_1h | raw file name:Control_1h_4 Sample source:Control_3h | raw file name:Control_3h_1 Sample source:Control_3h | raw file name:Control_3h_2 Sample source:Control_3h | raw file name:Control_3h_3 Sample source:Control_3h | raw file name:Control_3h_4 Sample source:Control_6h | raw file name:Control_6h_1 Sample source:Control_6h | raw file name:Control_6h_2 Sample source:Control_6h | raw file name:Control_6h_3 Sample source:Control_6h | raw file name:Control_6h_4 Sample source:Polymyxin B_1h | raw file name:PMB_1h_1 Sample source:Polymyxin B_1h | raw file name:PMB_1h_2 Sample source:Polymyxin B_1h | raw file name:PMB_1h_3 Sample source:Polymyxin B_1h | raw file name:PMB_1h_4 Sample source:Polymyxin B_3h | raw file name:PMB_3h_1 Sample source:Polymyxin B_3h | raw file name:PMB_3h_2 Sample source:Polymyxin B_3h | raw file name:PMB_3h_3 Sample source:Polymyxin B_3h | raw file name:PMB_3h_4 Sample source:Polymyxin B_6h | raw file name:PMB_6h_1 Sample source:Polymyxin B_6h | raw file name:PMB_6h_2 Sample source:Polymyxin B_6h | raw file name:PMB_6h_3 Sample source:Polymyxin B_6h | raw file name:PMB_6h_4 Sample source:Pooled QC | raw file name:QC_1 Sample source:Pooled QC | raw file name:QC_2 Sample source:Pooled QC | raw file name:QC_3 Sample source:Pooled QC | raw file name:QC_4 Sample source:Pooled QC | raw file name:QC_5 Sample source:Leu10-teixobactin_1h | raw file name:TX_1h_1 Sample source:Leu10-teixobactin_1h | raw file name:TX_1h_2 Sample source:Leu10-teixobactin_1h | raw file name:TX_1h_3 Sample source:Leu10-teixobactin_1h | raw file name:TX_1h_4 Sample source:Leu10-teixobactin_3h | raw file name:TX_3h_1 Sample source:Leu10-teixobactin_3h | raw file name:TX_3h_2 Sample source:Leu10-teixobactin_3h | raw file name:TX_3h_3 Sample source:Leu10-teixobactin_3h | raw file name:TX_3h_4 Sample source:Leu10-teixobactin_6h | raw file name:TX_6h_1 Sample source:Leu10-teixobactin_6h | raw file name:TX_6h_2 Sample source:Leu10-teixobactin_6h | raw file name:TX_6h_3 Sample source:Leu10-teixobactin_6h | raw file name:TX_6h_4 Dihydronaringenin-O-sulphate 0 0 0 0 0 39834 26409 28238 0 33425 47297 33799 32314 67204 55554 54721 35040 54240 60088 64915 72874 135613 117576 116274 107109 128288 87941 95230 100577 0 60243.02344 16205.66504 15002.45117 0 19327.05078 44814.50391 45167.02734 39288.39063 70890.72656 51005.95313 24900.01172 118381.3672 0 0 0 43791.1875 83833.60156 65453.48438 40536.98438 67301.00781 102685.1875 94027.85156 118234.8125 95765.64844 106859.9297 72235.55469 92098.45313 69371.29688 Arg-Leu-Thr-Tyr 154756 11699 0 0 0 11128 0 16324 0 0 85659 345098 24815 78420 0 0 0 100032 566606 15766 0 25903 276079 12912 17347 441670 5086 343586 62846 10810 11253.97363 0 30613.74023 13567.69336 0 0 0 0 30633.69531 36593.45313 0 548524 464249.0313 493620.0313 485015.9688 484781.9375 62900.75 17469.67188 28910.29883 53840.73828 374507.5 82067.29688 88407.27344 0 5919.366699 15931.43164 0 347534.3125 UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate 0 0 0 0 0 5969 5193 9830 0 24596 45756 57994 25275 31032 14892 23204 12526 74484 122370 79985 75668 116957 204968 99687 107713 195076 73946 151847 92279 14859 14723.69434 18670.47656 14108.27832 21555.17578 24222.89258 35940.00391 25446.93945 10999.97754 33983.78516 23023.44336 18590.71484 109452.1172 152638.5625 141151.6875 135150.7656 125527.7109 89983.03906 59876.55859 83755.99219 72194.4375 131134.3125 90124.17188 134270.0156 81323.90625 49547.92969 35131.69531 44316.27344 76298.67188 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 0 0 0 0 0 28360 145634 90151 201704 172374 168512 161291 110448 111406 239066 156476 244392 0 277963 143722 205617 85867 153558 115170 140254 35627 69997 165422 121507 127045 66691.5 156187.4844 186458.875 155750.5625 140778.9688 81228.10938 122592.2344 139717.5156 103343.7813 208581.4375 131390.0781 107023.6094 180325.0625 220556.75 169176.7813 163024.6719 257121.8594 163533.6719 223861.9688 146822.6875 53755.11719 120605.7188 115589.2813 182999.4063 138230.6719 159557.2031 148260.125 131234.25 CDP-DG(16:0/18:2(9Z,12Z)) 0 0 0 0 0 0 996517 141585 1452673 352058 188620 697603 175751 331584 411728 123287 248984 3414210 2203779 3564436 3077407 148096 1452092 4720383 964350 466493 2111013 965561 307077 264267 48236.29297 406594.0313 658139.9375 450430.1875 272633.4375 266391.5938 639947.5625 876552.6875 180890.1563 534587.625 72769.52344 1553412.25 701116.5 742552.5625 656041.1875 648719.375 846945.625 1833441.625 3295989.75 1306731.125 122052.9922 1277251.75 1543477 2240842.75 118795.5859 263237.3438 268101.8125 238737.1406 N6-(1,2-Dicarboxyethyl)-AMP 0 0 0 0 0 15232 0 31233 0 4522 16465 20335 20375 15093 10067 22951 19500 165851 150864 130103 159128 126995 190325 144334 102109 164887 126799 171777 140705 0 9996.882813 14656.36816 5795.791016 11051.05664 10119.88184 23650.80664 21664.1543 0 21099.79297 38051.03516 24343.17969 84569.92188 93496.94531 100776.3906 86647.71875 86792.02344 73753.10938 47177.99219 77325.97656 79944.34375 44619.74609 37466.57422 79363.98438 62602.3125 38544.62109 20643.96289 57959.20703 65395.56641 Orthophosphate 0 0 0 0 0 5969 5193 10499 0 24596 45756 57994 25275 31032 14892 23204 12526 94067 163389 107540 78574 116957 204968 99687 107713 195076 73946 151847 92279 14859 14723.69434 18670.47656 14108.27832 21555.17578 24222.89258 35940.00391 25446.93945 10999.97754 33983.78516 23023.44336 18590.71484 109452.1172 152638.5625 138880.5625 135150.7656 125527.7109 89444.28906 68071.28906 110042.3281 94744.73438 131134.3125 90124.17188 134270.0156 81323.90625 49547.92969 35131.69531 44316.27344 76298.67188 LysoPA(18:2) 18063 0 0 12614 0 3119661 0 2927312 2249824 2698485 2921967 2331247 2876842 2709296 2865389 3170349 2850102 2185700 1299061 2490119 2538521 3238342 2452862 2263825 3070126 2872569 2421333 2927178 3350220 2941088 3220637.5 2831190 2329907.75 2908080.5 2927947.75 3032894.75 2711251.25 1692138.625 2929527 2939212.25 3123172.5 2908526.25 3336039.75 3168718.5 3302335.5 3058473.5 2912389 2529602.5 2538483.5 2758446 3446800.5 2707268.25 2639015.5 2451004.5 3243021.75 2813445.5 2939181.25 3148444.75 PA(34:2) 0 0 0 0 0 0 48412 23156 0 148572 173404 69741 83063 127898 179321 201907 227193 0 249637 0 0 94601 147757 0 73262 67600 75129 181953 159703 71711 26562.63086 80591.5 71682.03906 67958.33594 70643.15625 60639.46094 0 206906.7969 123607.3594 291581.125 149222.25 194262.125 130712.7109 110748.1406 114440.3125 130406.3438 185321.8906 66270.89844 0 41448.41797 28346.42773 54660.02734 70691.22656 0 117989.5859 162445.25 159768.2344 151761.6406 Glu-Glu 0 0 0 0 0 0 528946 26685 2198529 138888 57763 613025 70015 158644 345190 42889 357343 2927934 2191716 1518831 1375349 20482 545727 2525625 260834 103988 1383993 349068 124253 82571 0 201783.9844 773607.6875 229141.875 83665.25781 92235.16406 754427.875 1508685 81657.74219 499385.9688 26838.24414 721627.8125 413708.3125 432514.9688 445507.6875 356475.9063 255756.125 630555.4375 1410918.375 368347.1563 27406.63281 289555.75 396900.8438 954644.5 77177.70313 151582.2813 98137.40625 89062.94531 Gamma-Glutamylglutamine 22711 16286 18061 24777 22607 3257245 2635261 3057952 1656007 2698485 2921967 2331247 2876842 2709296 2865389 3170349 2850102 2185700 1989877 2490119 2538521 3330944 2485322 2263825 3070126 2681476 2527750 2927178 3464182 2941088 3220637.5 2770436.75 2329907.75 2908080.5 3018601.75 3032894.75 2711251.25 1970739.875 2875912.75 2939212.25 3130470.75 2925552.75 3336039.75 3168718.5 3302335.5 3058473.5 2912389 2529602.5 2538483.5 2766892.75 3446800.5 2707268.25 2639015.5 2451004.5 3243021.75 2797818.5 3016169.75 3327509.75 D-Erythrose 0 0 0 0 0 63334 38422 43011 15397 84401 148400 119702 97629 131728 74677 105733 67331 171351 291814 188408 211134 266701 370656 209051 291497 508646 191630 364498 252993 52908 91202.21875 61459.38672 43302.42969 57272.17188 61586.07422 102520.2109 104228.0391 40921.61719 99667.92188 108325.7891 67704.25 350098.7813 554012.5 583347.125 555357.8125 308833.0313 207052.5 147988.8125 235966.0469 226031.4844 337335.7813 248156.8906 341143.875 253409.1094 199726.375 119763.7891 162576.5625 296853.8125 [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 0 0 0 0 0 38703 29066 31884 13419 51178 61505 45923 50785 55805 39822 57894 34708 90082 86364 101870 111090 120727 110567 130704 129051 104947 98642 123488 111814 23107 46421.74609 34888.69922 11969.29883 30689.52734 41088.80859 47082.44141 55037.94922 22582.07227 48510 40445.95313 41530.86328 113125.6953 189951.4844 236378.4375 197973.625 76824.28125 95860.24219 61500.46484 99190.23438 94974.75 89302.21094 92484.69531 122705.0859 107678.7969 97932.13281 62864.46875 78271.07813 91373.28125 Ala-Thr-Thr-Tyr 6040 4241 7248 4100 7061 8446 7117 9140 7081 11951 21235 15937 17686 18426 18480 17280 10634 26713 21329 27467 16598 149724 144325 89199 66541 228688 235028 174783 138144 6879 13842.74609 8273.041016 6482.710449 6606.249512 13503.41895 11944.29297 8068.291504 8276.535156 17973.23828 12061.44629 8557.760742 52250.12109 63900.85156 67188.01563 64142.83594 42492.27734 17862.68359 20630.73828 21594.22852 12522.36523 35275.39844 33509.25 48310.01172 29084.20508 72650.44531 42248.16016 76762.95313 62046.01172 PS(18:0) 0 0 0 0 0 793977 2705440 1777878 4412018 767324 766825 944476 647031 566578 685213 602230 810965 150342 489065 387743 242299 218606 392441 334155 270425 157344 279728 340684 300313 834641 532214.125 845503.5 1009993.813 1122297.125 956289.5 1245835.375 1735759.25 538705.5625 477414 733261.5 513311.25 1226705.375 856804.5625 834966.125 756880.75 650061.75 527316.3125 310855 392213.75 196011.4219 148119.4688 299683.6875 287960.9063 326002.125 354457.9688 351433.5938 313412.125 348302 Glu-Arg 0 0 0 0 0 0 42699 0 32884 67817 192386 53885 125834 143763 111828 116565 88701 218248 191062 193040 243434 270944 326908 281291 314487 205113 205195 245144 282638 0 113945.9063 73464.92969 0 48582.08203 91741.77344 119053.1953 65284.76563 42545.04688 152928.1406 124491.5078 128391.3516 288017.625 436599.9063 430579.875 432858.125 195038.6094 195680.2969 174037.8125 235380.625 218439.9688 259020.7813 317742.9063 222364.7969 237024.0781 224217.8125 168400.0938 187515.625 200430.5313 6-Phospho-D-gluconate 0 0 0 0 0 0 71284 23325 0 213236 134456 205531 118358 156830 283032 155445 293844 115699 336904 259615 252171 66756 234934 247546 126591 79554 169726 181456 129005 129636 45739.48438 178636.1094 208137.6406 168905.3438 133744.6406 96950.63281 134575.7813 254604.3906 122000.1016 268522.0625 100081.6953 380279.375 239823.375 185310.3594 219112.3906 173287.4375 247403.5469 213296.7969 337593.9375 139268.0469 69333.42969 211563.4844 198135.3906 247057.0781 116851.5547 164959.2656 124549.3906 135876.8438 Phytuberin 0 0 0 0 0 82320 52815 50008 22452 55850 91047 54967 71316 77256 49277 86920 45646 127007 110705 144022 159308 173543 163364 162333 198708 147200 89311 165012 166598 39559 83563.65625 50956.05859 38648.92188 43039.78125 49192.54297 71849.60938 80750.05469 27921.84766 38368.72656 56786.46875 32692.21484 132286.0625 148135.0469 166715.4375 153348.6563 112392.2734 165055.9531 119949.4453 199929.0625 188041.9063 141613.5625 124947.4453 186251.0625 145928.5156 109624.1094 77176.10156 82900.44531 118094.3047 2-C-Methyl-D-erythritol 4-phosphate 0 0 0 0 0 25389 16199 23816 5028 25354 59763 24892 36491 73121 25214 35561 12979 40347 64132 44180 43587 166787 232705 109685 114289 284233 170072 203645 173466 11018 32974.54297 15979.21777 10981.06543 21079.99023 22538.85938 27112.17773 28141.20898 26745.60352 106372.1328 84365.28906 21938.43945 124847.3594 148554.2344 153421.5 146813.4219 125499.8828 90811.61719 54005.375 54303.35156 71348.48438 150123.7969 205096.0938 169475.125 128314.4375 171826.9531 115754.1953 137680.5938 258091.2656 FA dimethyl(16:0) 590507 484448 481041 495138 493439 1648520 1135150 669953 7465960 1358128 3073519 10761929 680739 1118324 2402297 614035 2575767 1715532 2778349 2411072 1167616 1418304 3503666 3085575 735228 891513 1942705 1446524 790015 619400 936087.4375 946185.1875 1553296.125 840924.125 1196620.875 1563015.25 1383553 3586269.5 1193726.125 1003445 660602.4375 5343511 3118375.75 3115129.25 3250566.25 4112851.75 1855349.5 829815.375 1127230.875 1319745.75 1076472 1257289 1602785.5 3745374.5 635491.375 1148511.625 1201346.875 1672651.625 Lys-Ala-Pro 0 0 0 0 0 1060395 779815 871552 493378 1342900 1718030 1218063 1236313 1285821 1068448 1509584 948394 2881755 2397350 2825697 2841450 3487723 3645536 3560518 3471568 2698594 2861989 2779968 2602838 749725 1097670.125 967584.5625 575468.4375 792621.6875 1136956.125 1474878.25 1318475.125 779052.875 1417697 1334521 861313.125 6044323.5 11304107 11662672 11844587 2334392.25 2892680.25 2214061.5 3022048 2701371.75 2624482.5 2450610 3413595.25 2946630.75 2122897.5 1455016.75 1839263.625 1932859.25 15S-hydroxy,14R-(S-cysteinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid 0 431926 387316 348901 367102 401933 2328845 594299 10833052 1326089 1271740 4011541 1149625 1103384 1319079 654657 0 8373960 5001836 7488823 7804275 477282 1345866 7741963 1631088 859674 3009630 879885 1118928 621100 382519.3438 1180709.75 4160810 2771753.75 852250 467381.4375 9841664 8549647 731249.5 2006472.375 555641.5625 5304773.5 2900899.75 2948263.25 2864895 3366085.5 697923.75 3641458.25 5803245 2355000.5 716471.625 1528248.625 3047645.5 2691210.75 911130.1875 1169867.75 642899.3125 866990.625 (R)-Lactate 0 0 0 0 0 53616 31266 35905 18630 50284 66953 50882 48292 51577 35222 55293 34519 87407 82105 105123 113846 151197 114951 106307 143825 85430 86856 96012 94729 33822 52630.46484 40186.63672 30995.83008 30337.19727 39096.76953 50018.67188 62326.625 24747.00781 37799.80859 39076.1875 36959.125 84732.84375 115890.1328 101895.0547 95882.72656 90843.61719 100699.5078 77289.98438 118946.7734 101002.7969 87752.90625 97663.15625 127895.2266 97932.39844 79270.22656 51904.73438 63676.53125 65304.35156 Bis-D-fructose 2',1:2,1'-dianhydride 0 0 0 0 0 192660 3012134 678038 7847080 1871461 688815 4666468 1731306 2435419 2779512 610145 3087416 1163077 903109 430811 577426 0 385771 958064 0 0 558213 48538 0 1312112 391514.8125 2152275 4400876.5 1233653.25 652975.875 646011.75 1657572.25 1471683.5 92016.44531 351329 120369.3125 1844507.375 778593 734315.375 846785.9375 946458.1875 0 515597.7188 1026191.313 150920.5313 0 185300.375 416946.5938 565620.1875 0 0 0 0 dGDP 6083 6292 7135 5632 6010 15459 7962 18348 10082 17853 18612 16972 17309 20305 18795 18468 19467 26578 23341 27987 29464 115567 121777 77090 79802 178128 158352 130499 120680 11491 13825.53125 15785.59961 12928.51758 12543.55957 17920.52148 14573.13086 23351.54102 8376.564453 20224.14648 19109.54492 13420.71582 44058.28125 57728.88672 58532.125 55936.8125 45749.54688 24139.26758 18863.2832 28388.08789 26676.54492 35121.39063 34167.47656 50036.30859 29371.31836 60927.13281 38480.98438 63364.80859 59065.35156 UDP-glucose 0 0 0 0 0 402880 170343 187416 69324 82565 124969 0 101896 111485 61109 158846 68555 58228 53896 38674 94552 175393 50535 74614 115647 167249 41435 153696 165722 78701 236843.4531 101937.5547 27946.70898 118641.8672 178916.1875 153824.1563 205974.5469 0 50052.32813 87920.625 63346.71094 140233.5313 0 0 0 99523.21094 176856.3125 139763.9063 109871.3516 161779.6094 217637.0156 93144.60938 72236.92188 78301.96094 158397.4688 157480.1406 97858.71875 122547.3516 Glu-Ser-Trp 0 0 0 0 0 45420 49253 48882 28359 98688 122247 106279 101071 100864 83216 95821 64314 171396 176552 191965 192628 240492 257116 186145 202430 230772 209077 205303 176062 64939 75835.72656 78678.03125 53488.78125 66495.19531 73807.79688 98087.45313 78864.17188 51077.09766 116647.8359 90236.58594 73417.10938 148319.625 178801.0156 186326.2031 181180.1563 139924.8125 184863.5156 144815.1406 171267.4531 147206.4688 174140.0156 217532.9063 219706.6563 174604.0625 175731.6406 138044.4688 156765.8281 160510.0625 Octadecanoic acid 0 0 0 0 0 204694 131669 170928 86313 80315 131619 97101 83026 95626 59019 98152 48577 344890 321520 360418 309229 560526 663134 556583 435264 794371 526937 747749 445850 31411 45752.70703 55517.0625 49052.44531 91892.53906 140326.7188 141322.5625 125718.6172 62900.99219 166963.3594 103443.6016 63421.84766 339471.375 849627.3125 905608 887699.75 303951.3125 396236.9688 282288.2813 394386.5938 324842 375893.1563 324046.875 411968.75 320679.9063 262883.0625 128609.375 214591.9688 229435.6406 meta-O-Dealkylated flecainide lactam 0 0 0 0 0 0 0 0 0 0 72707 22417 54280 26002 0 45810 26320 63571 60226 93143 95177 100169 88943 188954 132605 85673 92015 135951 147107 0 0 24688.86328 0 0 0 24736.09961 86962.39844 0 51432.04688 45020.94922 25884 0 151083.125 79669.78906 83823.86719 95467.20313 67887.85938 56624.39063 107844.8516 86782.53125 101303.2578 111895.9375 129083.0469 66935.88281 105461.4609 54571.69531 134055.6406 110121.4297 PG(36:2) 801240 906446 864975 852735 868763 672357 6540166 1292225 40354548 3065860 2953205 9254778 2681159 2835628 2992676 1453115 9161561 22619344 17587012 20380416 21683938 811061 2872163 22936206 3695133 1807027 7224655 1797421 2780244 1231962 632990.5625 2480550 11380323 7030390 1762393.625 955110.625 27845028 30597838 1482826.125 4673087 1188725.5 15368569 6945818 7585935 7201095 7775447.5 1278298.5 8674527 14071694 5927013.5 1564307.5 3731136.5 7368677.5 6878653 1911662.375 2538695.5 1382004.875 1853404.625 Succinyl-CoA 0 0 0 0 0 26211 0 27811 0 95956 100712 115095 117416 128080 125876 129819 73229 280432 230059 237915 236107 303880 288232 471199 269226 274662 270995 274027 189102 0 120846.3672 78444.14844 0 85855.85156 66928.72656 126278.1172 109674.9141 106108.2813 112440.9297 126666.3281 67228.00781 0 0 0 0 121069.8906 184368.2188 144235.3438 235019.2344 180871.25 182863 171340.0156 316416.7188 324960.125 173516.5156 167581.7813 205942.8594 195883.3594 CoA 0 0 0 0 0 204694 133205 183424 83074 81722 149400 108084 83026 105737 68573 111087 49506 385560 380938 416991 378260 640640 778700 609658 482107 958864 580874 871188 471336 40556 49855.33984 57415.19922 49052.44531 111406.6406 148289.1563 143188.25 130184.5703 65446.80469 185301.8906 102304.625 68419.55469 418172.0938 1041998.125 1063987.125 1051138.25 339056.9688 415101.625 329647.7188 446377.5 406822.4375 444415.375 416245.75 450692.1875 370973.2188 287357.5938 133214.4688 241192.9375 271170.125 5-Methoxytryptophan 0 0 0 0 0 25753 2114431 227508 14516031 1328550 692921 7158251 759349 1708525 2886569 440622 3865933 22484598 21334188 10932811 11578107 312065 5388376 32585106 1956614 860043 10242235 2164826 1163809 1194366 299536.2813 2854196.75 13087562 1672354.375 604276.6875 813181 6302829.5 22683870 1031930.063 4499422.5 358935.2188 6485381 4680622.5 4275439 4430904.5 3963600 2748564.5 5531784.5 14367509 3330477.5 490478.2188 3384566.75 3902220.75 10458466 909233.875 1527894.625 662969.875 1131602.5 (E)-Glutaconate 0 0 0 0 0 11503 14797 13579 0 19760 54344 15463 5832 26179 19388 11100 6945 57488 37155 27947 0 45802 36959 0 19080 81816 39559 75668 16626 18344 26026.85547 18472.96484 19340.00586 28922.56836 14775.46191 12287.39551 0 22659.15039 12230.12793 12013.32031 13587.60645 94540.60156 116343.5781 91171.35156 62028.76563 26800.38281 48960.47266 29087.91602 20133.9668 0 41275.52734 25140.07813 17637.4668 10795.95703 44980.89453 18300.09375 19879.99414 13028.79785 Glu-Ala-Phe 0 0 0 0 0 294627 1158180 585352 1829560 1261807 878958 1753864 964138 1626379 1783214 933901 1537782 17612972 10538350 17977682 15441708 2272805 8468923 17458976 6249569 5957713 9125655 3224736 1499946 1020074 631607.3125 1303173 1348931.375 2874627 2687083 4090101 5936774 2639571 1192124.25 1248486.375 741712.6875 0 3869776.25 3726791 4187496.5 4003536 7976158.5 10685227 16028193 11286175 3836546.5 8829089 6501328.5 10567696 1432702.875 1443640.125 1510351.875 1672187.875 beta-Casomorphin (1-6) 0 0 0 0 0 481765 238213 280981 187055 250344 428560 163713 354220 410304 282973 432245 233590 417969 374086 364538 447322 740271 601349 658176 666955 736484 635675 654532 773951 178877 372414.4063 213746.625 140563.5469 171147.9531 249543.2813 255523.9219 568101.0625 226493.6563 402971.7188 344265.2188 232476.9063 568637.625 465542.3438 421920.6563 479821.9688 533694.6875 540502.0625 365508.9063 506043.9063 423345.1875 687553.5625 593166 680238.875 544035.4375 883116.3125 557436.4375 683402.6875 596474.9375 Ile-Ala-Thr 32627 21585 18607 18379 19529 60142 30184 57156 24647 35972 89821 81293 62469 68030 39145 33096 33050 110174 117081 63432 50942 149680 175222 62773 95484 108963 56974 94140 94075 41645 59883.32813 39263.24219 65065.19922 43153.16016 37569.13281 45854.10547 38863.87891 28012.80664 72208 58440.36719 38999.94531 96539.65625 106316.6094 105783.4141 121972.8594 112129.0625 122008.9375 66982.625 77868.78906 93576.84375 104009.2344 101530.7578 108692.7422 45029.83984 56503.66016 58264.07813 41233.02344 95449.04688 D-Sedoheptulose 7-phosphate 0 0 0 0 0 44908 38172 32222 23851 86610 105496 83984 81377 49157 35354 82607 68423 125531 101869 143561 182308 145343 151320 188964 200591 107902 101160 155574 155941 42245 74480.70313 62978.28516 35408.31641 32562.24219 31671.85352 68036.57813 98934.9375 0 40784.87891 50434.25391 29894.26367 157794.875 235985.4219 225363.3906 229152.6719 119605.1953 171178.4375 112740.875 191950.0469 187016.1719 107861.8984 105975.6016 156901.3125 156155.5 85395.21094 76333.17188 42398.07031 95571.57031 [PI(16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 0 0 0 0 0 133469 68161 70832 0 153522 141988 108390 160625 133138 107108 160127 122192 425454 290322 301935 324994 251983 229447 352663 300871 197731 159346 182557 255022 103825 200972.9844 183223.4844 159352 0 84814.41406 113653.8125 112111.4688 45079.12109 25579.02734 98942.46094 19849.07813 453874.875 272103.0625 251121.7813 231247.6719 87590.08594 290142.375 213517.75 354931 333400.25 138944.0938 132261.5469 185115.8594 204283.6875 168111.0313 131095.5156 95458.89844 140824.4219 D-Glucono-1,5-lactone 6-phosphate 0 0 0 0 0 387862 158423 177039 93897 130539 241269 58084 157480 187235 96743 195394 99101 228869 134883 164545 240113 349805 153314 134297 283772 248333 180318 301429 294869 91381 253629.8906 185721.0156 82472.29688 131415.7813 240474.8125 229550.8906 353067.1875 0 99257.83594 100540.1016 132393.5 544615.3125 368181.9688 426450.0625 427823.25 269277.8125 314629.5625 215883.4375 241621.7344 326711.3125 236375.1875 146764.0469 218667.7188 166872.8906 347727.4375 151124.0938 209456.3125 288563.125 Carphenazine 0 0 0 0 0 859112 475668 979489 380569 597186 888147 681042 559146 904289 564174 748223 393873 2930861 2423585 3028534 2693122 3167950 3924388 3667115 2833386 3671101 3046352 3800978 2579769 279413 405880.6563 374520.5938 223196.4844 662371.75 953193.8125 1263545.875 960561.8125 450411.0938 1313407.625 900522.8125 544634.5625 2134782.5 3360271.5 3462530.25 3476989 1849757.75 2445747 1620537.75 2354751.75 1923395.125 1928778.875 1783301.75 2852575.25 2357289.25 1416077.25 824540 1206530.75 1594955.25 Glutathione disulfide 0 0 0 0 0 51887 196691 134173 388708 1972033 1991425 1158501 1092281 1191575 2387483 2381884 2790591 608776 2071307 911909 940723 1229099 1437591 939794 1086862 593161 934162 2130994 1942728 1060269 547014.5 934570.1875 956975 1375606.25 1575554.125 747002.0625 1027650.563 1345630.625 1626268 2923355.5 1992687.625 1105252.5 1799655.875 1718338.875 1745039.875 1531208.875 3068238.25 1377901.25 1094426.25 715327.3125 450974.9375 1281936.125 1063734.375 1100203.25 2069233.875 2137844.5 1920926.875 1898305.625 Phe-Tyr 0 0 0 0 0 6473 0 0 0 31430 65819 21095 32861 78691 32072 42487 17155 25315 35920 24012 32175 93696 106794 67295 57858 159828 116992 182385 133770 12704 28719.85547 17611.36719 5790.28125 6386.81543 14966.43457 14869.29785 16694.77148 33116.71484 82354.32813 65150.96484 29050.5957 104548.5703 147065.6094 162341.5938 145233.6875 97022.89844 70682.44531 45760.875 42258.09766 43354.90234 141398.3594 166921.8906 151671.7031 104265.1094 204019.0625 119700.6016 117605.3984 177303.375 Acetyl-CoA 0 0 0 0 0 91966 28151 72545 0 75117 90616 0 102628 64567 0 106330 24801 122372 93724 106022 143106 150011 87176 138875 159780 137447 48206 137005 215378 37105 135626.3125 59142.87109 0 0 76835.30469 86093.32031 126042.6719 0 29028.67969 62726.24219 0 90888.47656 9849.762695 0 15962.12695 127177.8672 189504.7031 124195.8594 138622.3125 247750.5625 197315.4063 99978.85938 163726.4688 95108.04688 112828.2813 115108.1094 108810.6094 108782.5313 S-Adenosyl-L-methionine 0 0 0 0 0 755086 439357 910326 357515 535114 769725 592936 496816 764233 515193 679000 372022 2725144 2294198 2736521 2432323 2981681 3529803 3301674 2610644 3409201 2846045 3392515 2474146 247779 361575.0938 339127.4375 203299.6406 603660.3125 874828.125 1186051.25 947351.4375 408255.4063 1239957.5 821094.375 507474.125 1973934.875 2997778.5 2974761.25 3059154 1626860 2264676.5 1458274.5 2100897 1714642.75 1755717.625 1584708 2567313.25 2065972.625 1337317.375 770585.1875 1137088.75 1535683.5 PG(32:2) 0 0 0 0 0 0 0 0 0 5085 16074 20550 13497 18496 10343 21737 11125 39525 41830 95412 136798 161297 227023 359043 242672 149947 127974 148029 133352 0 0 0 0 0 0 13337.52051 30371.73242 10450.29492 19237.85547 20538.60156 4161.696289 54946.66406 79253.78906 81937.42969 90843.30469 62329.83984 41176.04688 21949.29297 110879.8047 114913.7813 88363.69531 126829.1016 335769.0625 151446.1094 55850 24210.75977 61377.3125 65519.94531 α,α'-Trehalose 6-phosphate 0 0 0 0 0 129913 81784 91031 57100 144516 227350 149362 128085 126822 118687 214698 123921 244321 259983 287875 311426 438874 378044 430241 427074 327501 361796 496817 450983 89825 160091.0781 119960.9141 71514.23438 101506.7734 148764.7031 166263.7031 242794.0625 0 225283.5781 179924.7813 133313.5156 364162.4063 490237 393103.875 439525.4063 312231.9063 339986.9375 205857.4844 293430.6875 277103.5938 382234.1875 289605.5625 406177.2188 289749.5625 381988.25 193230.4219 258556.5313 299454.75 D-Glucosamine 6-phosphate 0 0 0 0 0 6473 0 0 0 28110 55078 15239 28079 72508 25288 42487 22028 22230 29456 21122 32175 93696 91027 63670 57858 159491 108687 182385 131783 12704 28719.85547 17611.36719 5790.28125 6050.12793 14966.43457 14869.29785 16694.77148 32026.38281 78800.17969 61863.86719 25500.31836 91767.78906 140695.9844 147442.4375 138900.9219 93180.46875 69350.52344 43720.49219 35776.40234 43354.90234 121455.125 148818.5625 129012.5469 95249.01563 187460.9688 106676.75 104360.7109 165266.4375 Ile-Ala-Ile 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136575 159639 180707 103452 162334 103376 56006 106333 0 83712 93060 83571 0 0 0 0 63921.98047 25254.21875 75096.36719 0 0 0 0 0 108877.2422 173165.4531 171560.3281 150797.5938 72223.86719 200882.5938 125458.2656 114220.9688 104021.9766 94638.03125 88487.83594 88535.55469 103755.9609 21448.08008 0 0 23982.35156 3-sulfopropanoate 0 0 0 0 0 29981 18963 34440 15709 50621 70088 61622 58987 59381 36368 61207 35792 188899 171047 229827 197612 268533 216742 233879 228585 245375 189620 223036 177984 37540 53562.39453 52216.40625 33830.69922 57000.80078 67920.34375 103883.2734 69583.16406 35150.28516 61911.33594 61967.48438 51700.02344 134011.5 169366.8594 169869.2188 155212.5 123676.0469 185039.875 134041.1875 225092.375 170451.4844 177684.8125 142104.6406 194855.5625 174392.0625 118951.7422 65845.01563 104611.4375 102327.1641 Mesaconate 0 0 0 0 0 0 1049600 192806 3378715 3171248 2020237 10834834 2016090 3923623 6197213 1182734 6235216 8235769 5960643 5138686 5539836 378100 4894658 19680188 2352594 1477612 10463052 3352878 1768968 1536052 362566.4375 3816009.25 9301562 1399994.625 644387.9375 808332.625 3474821 12883706 974752.4375 4651007 553136.9375 4556416.5 3099654.5 2947112 3012302 2921682.5 1538528.5 2445627.5 6024312.5 1883791 399331.1563 2401431.5 3541603.5 6030982 939492.9375 1807984.375 1023603.063 1218839.625 sn-glycero-3-Phospho-1-inositol 0 0 0 0 0 18349 14911 17651 5659 21000 39617 21556 20873 39317 23540 26434 16274 351030 310207 321856 297318 377251 522166 223737 192555 197647 159774 208346 148130 24489 40382.69141 26864.53125 24596.61328 29259.14453 31436.09766 28712.89258 23703.23242 23046.70703 219290.2656 40774.24219 32716.8125 180543.0156 253119.8594 234838.6719 252812.8438 161414.9531 335652.7188 289606.8125 444973.375 299608.4063 142172.7188 152186.3125 166271.4063 217947.6875 133721.6563 73159.08594 129440.8828 131259.4219 N-Undecylbenzenesulfonic acid 0 0 0 0 0 440856 232252 506220 179900 140741 174040 170831 138681 187603 101572 168141 76404 473813 310508 774109 568683 728419 933191 1169759 846817 845982 563051 970081 711250 40613 52358.44531 51597.98828 26807.16211 164060.1563 210680.5313 330658.6875 215991.5938 121970.2109 412986.9375 233663.9219 157864.5 532071.6875 741065.5625 716149.875 768363.3125 537754.5625 549450.25 312233.9688 570929.875 601737.875 648411.375 527079.5625 1055609.75 894730.6875 384793.4375 243053.3438 384285.3438 631772.375 PG(33:1) 0 0 0 0 0 410975 165528 183093 102424 109349 125647 0 108547 83994 58626 142344 94697 80905 58876 78433 122010 182614 37880 36378 121623 128548 59478 141993 260082 70647 217804.1406 93237.51563 49472.75 109307.2031 182609.7031 196490.8125 371340.4688 0 63004.69922 74062.53906 49623.89063 314752.5625 225547.2813 238760.2031 232483.5313 155760.2188 257890 164909.625 146645.0625 239429.2969 191469.4375 111295.0547 95041.54688 97865.49219 165599.8125 105962.6719 126008.7266 157837.5625 Ile-Ser-Val 42556 13107 10525 10478 11800 11748 13465 13457 13750 12156 16521 24785 14602 24259 14025 11857 12758 39108 84563 13940 20541 23123 78720 17417 22551 119553 23521 56107 25813 12270 16440.84375 13882.01953 15782.89355 13440.82227 12552.07031 14235.25684 12761.34277 11881.94629 20740.07617 14282.8291 12264.51953 90637.35156 242532.3125 261891.5 243327.0313 75937.53906 29080.08789 17028.71094 24466.23047 24039.18945 71479.20313 34146.84766 29929.50977 10368.87695 16821.95117 13609.69141 10767.14063 36457.86719 Xanthosine 5'-phosphate 32627 21585 18607 18379 19529 66988 36853 48386 29528 46244 87608 42975 54202 48737 44529 51914 37231 111162 119316 137178 108100 131920 177496 131858 158238 122622 101549 152149 113750 30864 51772.10938 31652.16992 65065.19922 35213.75391 48105.85547 60946.41406 63755.33984 28604.83984 72208 62093.94922 38999.94531 82362.04688 115234.7266 138755.7969 114795.3594 96149.71094 101886.3594 85259.84375 116792.9375 119596.4297 138273.7031 132283.4375 186529.3281 116108.0781 94690.34375 71912.05469 81614.50781 91772.78906 FA hydroxy(18:1)] 0 0 0 0 0 159330 608881 286897 881869 562254 286966 534058 406350 680628 634983 416477 584623 7274205 4590099 6235685 6610547 763447 3950181 6914851 2856430 2580423 3903528 1528123 829559 412588 33690.86328 541769.125 636564.75 1189758.375 1364365.25 2014787.125 3005695.5 1143589 534467.5625 528647.75 272915.625 7001261.5 1756875.625 1975693.125 2444783.5 2372542.25 3213292.25 5025958.5 6159363 4967770 1717064.25 4356122.5 2897251.25 4510090 598586.375 687162.3125 704605.5625 632064.75 Trp-Ser 0 0 0 0 0 25935 15425 18071 6416 25595 35765 23734 23600 31161 28587 39788 42132 42363 91955 39714 31301 72750 53358 28961 40242 34465 19620 59720 53005 17338 29496.30664 20202.97656 21611.04297 24014.98438 23906.83594 21549.73242 27816.96094 19663.22266 47418.17578 42978.03516 45570.66016 57011.60938 147420.4688 123875.6563 134999.4844 49879.61719 73332.92969 43729.91016 44171.45703 47180.25391 45873.78516 30310.98047 47621.875 31633.53125 50555.83594 35235.42578 33039.99219 54193.30859 Citrate 33431 28154 25483 32457 41117 349518 444935 674106 1377697 681854 1009364 1245274 718574 663754 1063150 813379 766764 775196 635977 985462 1384884 535720 617934 784135 698520 519767 1253371 551907 612108 1114431 789081.0625 1096111.75 862965.3125 1275538.125 990290.125 1117680 6267840.5 426179.1563 586696.5625 654320.9375 481616.875 1673570.375 1326375.125 1374465.75 1502386.125 1610352.25 1191561.375 832967.5 1193730.25 1137302.375 577059.9375 782286.1875 807172.25 1072396.5 506887.3438 239920.0781 257013.125 429737.3125 (2S,4S)-Monatin 0 0 0 0 0 0 0 0 0 0 12482 0 0 11932 0 15211 0 65288 37666 59456 55300 101119 92413 100289 89800 89861 102120 111514 80420 0 0 0 0 0 10269.33691 14800.70801 18150.875 0 17320.92188 25714.95898 0 139211.7344 394023.5313 364192.2813 325083.3438 46720.89453 52861.88672 36591.75 57024.73047 58009.16406 71354.10156 66175.1875 100450.4531 74575.34375 73125.625 31208.16016 48350.07813 62174.83203 D-galactosylononitol 43297 38887 45636 36049 38609 5537598 8886902 10497855 33179588 4012300 6026687 8437789 4010528 4425826 6998543 4552667 4579785 6919404 5410609 6865785 9329528 2998459 4236329 6954285 4087439 2958248 9283100 3119274 3650903 6285223 4414926.5 6618134 7009931 7731639 5717145.5 7087884 32901372 6901408.5 3481154.25 4974368 9610764 14085506 7995245 8559028 8660662 8507290 7373261.5 5561157.5 8715511 6851956.5 3334747.5 5099185 5583723.5 6620477.5 2704058.75 4385341 4224905 2874692.75 Ala-Leu-Trp-Val 0 0 0 0 0 0 169886 0 1037663 422038 219793 1610203 237546 709212 1139742 219743 1508656 1156707 1238311 628869 642192 62213 711209 3163894 374985 219129 1651853 536916 286849 174726 53184.64453 401517.5625 1339372.125 184658.25 81738.48438 82405.11719 388896.5313 6473917.5 629894.375 2187842.25 285319.9688 940871.8125 557004.0625 651744.25 640645.375 532036.3125 266674.4063 578879.375 1131932 431198.9688 125874.2734 715051.5625 909192.25 1941218.375 270196 524447 270329.8438 347596.4375 2-Dodecylbenzenesulfonic acid 0 0 0 0 0 539792 236074 247262 184587 266909 473596 189890 323471 325237 219186 381213 249631 540363 490147 442135 540349 725681 639209 688514 654328 668942 573828 835612 761819 191944 433732.4063 296253.625 135813 216784.0313 379928.1875 399527.6875 542812.625 157392.3594 315158.0938 276638.6875 202162.2656 466286.0625 980325.875 869446.5625 872692.5625 522320.5625 637453.9375 483279.6875 514026.8438 575283.9375 588477.25 439723.2188 648672.1875 525228.125 657440.0625 379041.0625 465812.0625 527179.6875 LysoPA(16:0) 0 0 0 0 0 9451 4610 14876 0 44794 105529 85788 60087 60225 30323 47867 25230 177789 267706 138092 161859 156275 231419 147365 175975 201029 173102 193582 167913 20532 36137.78125 22885.12305 18185.97852 52105.21875 71841.47656 132757.2188 145538.5781 48950.71875 115717.75 105721.625 58181.39453 173961.8438 176977.7969 176531.4844 180176.9375 153829.6406 128176.7813 95207.22656 129739.8281 123430.8203 191474.3125 168080.7188 232357.7656 175228.8594 112742.5 87104.10156 125365.6172 144652.1719 Maltose 33664 38887 35357 32205 29997 2508857 3235787 4644690 10781714 1821905 2549927 3488256 1814324 2033072 2974581 2072353 1987857 2912013 2073467 2969483 3954569 1319356 1676429 3247032 1877369 1467851 3868093 1448210 1549225 2729989 1995490.25 2932893.25 2700728.25 3475379.5 2541476.5 2850492.25 13208398 2588148 1574346.25 2122476.25 4093130.25 2810496.25 1999774.375 3726630.75 2805364.75 2349077.5 3409905.5 2447503 4103515.25 2870260.5 1543768.375 2129607.25 2316856.25 2792779 1225719.75 514568.5313 1005515.875 776922.5 Acetophenazine 0 0 0 0 0 0 60047 28158 0 105902 104292 229827 64192 96583 142688 145766 258625 164978 447317 193192 225879 113735 176510 255731 110661 34247 91024 153967 151661 35708 28276.75781 108846.1719 244995.8125 59954.34766 81602.42188 21985.22266 161884.9844 261908.0313 115336.7031 235085.0625 193198.2031 201562.3438 141261.2031 142721.0469 133156.2344 126145.375 122176.8438 187267.6875 229077.9219 85458.80469 69909.1875 133945.0469 177301.1406 171908.4844 156192.4063 126784.3672 173057.7188 119049.3125 5-Dehydro-4-deoxy-D-glucarate 0 0 0 0 0 0 0 0 18018 0 37470 0 35034 0 30715 27568 0 62593 44326 64142 78868 99769 120200 119945 97336 66145 88516 84297 88353 0 0 20439.35547 0 0 30829.98047 27141.41016 33136.39844 0 0 31742.16602 0 86833.42188 106835.0156 103242.0781 91947.5 68189.38281 80749.85938 40743.57813 71343.9375 90872.10938 45597.96484 82349.60938 115444.3828 73800.86719 75180.33594 37414.14063 41293.72656 75468.14844 2-Dehydro-3-deoxy-D-glucarate 29347 39849 41131 31826 35366 1480441 367731 1042082 158822 414190 3520398 2901751 953470 1939996 300539 428015 261020 7302454 8901505 1988552 1434707 7594521 13787781 2301659 4498743 9257210 1613409 6756525 4550200 715700 1441293.75 556137.5 932770.9375 553053.3125 607808.5 689727.0625 508739.625 260280.0625 1083067.5 879751.875 295107.375 5906035 6679284.5 6836217 6775026.5 6514406.5 4503609.5 1706484.5 2218282.5 3303403.75 6057688 5168573 7718812 1011789.5 1170703.375 1011728.625 645513.75 4679175 FA(16:1) 0 0 0 0 0 229597 141170 151424 99355 284601 418371 246625 284218 365355 280730 338025 228539 572037 511094 598173 672212 755197 948478 928371 802423 820010 847490 839240 782276 159683 258115.125 195862.7188 125634.3359 163702.5313 211650.9531 299832.7188 308604.8125 191763.6563 391601.0313 357061.75 210082.2656 329176.8125 854275.9375 838449.25 793645.0625 487338.0938 576653.5625 433587.5 653032.1875 527838.625 615356.9375 707741.6875 949973.5625 822498.1875 635017.4375 508306.5625 562945.6875 620390.5625 Deoxyribose 0 0 0 0 0 88611 98737 63976 60529 165664 161864 170234 124623 183949 141177 136587 116551 383112 307577 318880 372835 282145 494526 453840 362322 299187 397295 350317 275650 75688 102128.3672 103378.75 77495.47656 90096.51563 122970.9453 136238.6875 223460.5625 123611.8516 152654.6719 168092.9219 77708.30469 275500.75 313482.9375 323936.9375 335421.125 238859.7969 266240.0625 223967.6563 369610.2813 269959.0938 248435.6875 318159.7813 403345.4063 391257.5938 257770.6719 181159.9375 234945.9219 228084.2344 Phenylalanyl-Tyrosine 0 0 0 0 0 0 0 0 0 52639 79108 36726 38994 39638 0 76283 28280 102351 97505 112502 124261 145670 186674 177770 173650 106369 108401 138313 142915 0 36219.91016 21249.23047 0 0 28024.64063 65711.57813 69254.90625 0 34835.64063 29713.82422 35490.96484 103641.8047 152052.0313 153620.0469 157487.2813 87410.64063 122118.1328 49290.48438 148218.2813 119774.7578 131791.6875 156919.7969 205405.0469 170327.25 108229.5547 37074.92969 87069.45313 106665.1484 D-Glucarate 29208 24291 21903 18504 21182 868198 1011849 2339360 3334082 622682 833675 1226787 624522 667197 869377 822625 709740 662819 590750 1056281 1393633 438530 522771 624226 602387 446310 1008306 535493 581970 968060 594796.125 1441030.75 848874.4375 976469.4375 762735.1875 1229348.25 6948050 532118.0625 475304.8438 808459.3125 1457378.125 1341640 517137 855597.125 1215459 1152489.5 935720.5625 685272.125 1180658.625 1132399.875 428317.8125 707408.9375 738092 841936.0625 381434.0938 537905.6875 627262.5625 425115.9375 UMP 0 0 0 0 0 274680 1753964 710278 2592779 600912 463763 852288 494763 710049 1082054 558912 906809 509201 696289 665617 690684 145232 605597 694648 394647 265398 610050 433782 243237 373075 214566.7969 430236.1563 594549.3125 604972.125 505767.4063 595025.875 1124109 535421.1875 307729.25 730459 295431.3438 954737.75 666734.5625 671828.125 308802.0313 604073.3125 301841.1875 375512.6563 600324.5 324797.0625 165075.4219 358697.7188 448379.25 489998.9688 263986.3438 420301.125 384598.2188 221346.625 3-(Pyrazol-1-yl)-L-alanine 6490 4090 0 0 0 162262 119472 107745 63740 1100961 1826742 1363201 1078637 1937458 1558213 1724031 1049576 2379772 1742314 1793680 1692147 3987690 27290382 15286539 12686360 44148960 41522884 31450420 24347416 398371 533651.125 512193.125 426753.3125 124243.8906 138617.7188 170487.9219 207228.3281 390502.9063 1588435.125 753628.75 608815.75 7214971 8464166 8439398 8326216.5 7026947 1003118.625 852757.1875 1895772.625 769908.6875 4392266.5 4232347.5 6277556 3499059.25 10810534 5934507.5 11081918 10802115 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 0 0 0 0 0 94409 60715 65195 0 116629 95076 37437 84801 83806 0 114527 58701 131409 134756 144248 141130 113671 132531 122782 122296 83270 59441 130998 125525 65407 132611.7188 64810.375 0 36242.09766 76311.29688 76797.67188 126042.6719 0 29139.35547 53787.31641 0 369054.4375 8495.296875 0 0 76498.8125 176458.4219 142707.5313 209008.5469 143750.7969 110477.0781 108791.8672 181535.3594 166425.0156 133568.5156 104090.4766 84973.38281 91869.57031 4-Dodecylbenzenesulfonic Acid 65675 104033 115016 95582 80629 127362 111334 141476 95335 122982 161107 150019 103803 119977 132121 163864 98499 236826 228491 166199 146097 424749 380125 162344 257136 345477 188615 225894 164355 98486 158588.0469 149300.9219 98846.85938 89332.46094 146588.875 157812 111059.2734 91258.875 153773.9844 160857.1094 96951.75 179334.9844 227726.4844 248240.375 202432.9531 147210.4688 156240.3594 157195.9844 174310.6406 98390.98438 229548.5469 211127.4531 275699.9063 131788.3438 154103.3125 170778.3125 154911.0156 134550.0938 FA (12:1) Decenedioic acid 65675 104033 115016 95582 80629 114079 111334 141476 95335 122982 161107 150019 100032 108524 132121 163864 98499 138330 162201 166199 120025 317083 363493 162344 236501 264058 188615 225894 164355 98486 138533.6719 149300.9219 98846.85938 89332.46094 134626.5625 157812 111059.2734 91258.875 153773.9844 160857.1094 96951.75 138460.1875 227726.4844 248240.375 202432.9531 147210.4688 150536.1719 157195.9844 181235.3125 119881.1563 172804.0625 184352.4844 257078.1563 131788.3438 154103.3125 170778.3125 154911.0156 134550.0938 3-Dehydro-L-threonate 18690 12794 16168 21673 32229 304015 6270734 961054 35300776 850091 460191 1717254 602260 0 855301 384819 0 25896008 21846572 30087310 16992148 494197 2754777 12794170 4228514 686485 3708187 1580241 1100960 339250 227748.9844 1007841.25 3062037.25 0 6550930 1813651.5 80397400 15004315 1874505.625 6198062.5 1053125.375 11435662 5214558 5216730.5 5054605 5570156.5 2498217.5 18586936 19607966 8627920 1121428.75 3519120.75 4407343.5 5954311.5 1663718.875 1685308.125 648609.6875 1022679 Glu-Ile-Ser 6954 0 0 0 0 30442 22203 0 28428 35051 31632 28176 33301 30260 33834 39427 30689 87229 81535 136325 153888 184141 188535 176774 175633 203694 195565 131375 137266 30042 24733.35742 57561.09375 27587.04102 0 55778.77734 40595.54688 61616.33984 0 90124.46094 63790.76563 80086.88281 100164.8125 69322.91406 81328.20313 72186.73438 97218.03906 90755.92188 80385.89063 145143.3906 120510.125 94726.13281 92532.71094 158168.1563 113858.6953 95950.14063 32115.80469 106519.8047 89951.9375 Allysine 0 0 0 0 0 121501 64684 105823 57705 68620 131495 73879 150745 100386 73266 92073 58254 257488 145789 137015 154612 254141 182113 294924 256246 219753 198853 224501 383841 69858 166000.8125 82137.89063 97409.17188 58723.57422 96950.85156 129677.0313 197561.6563 64746.11719 97388.375 98357.67969 90499.21875 276368.0625 257071.9375 259834.7188 267334.625 198581.9531 164440.6406 137397.5938 166442.9063 212904.3594 244976.5938 177103.8906 269354.125 200996.9375 189593 101122.0391 125788.5938 234342.2188 Oxalate 0 0 0 0 0 92587 45691 69255 16672 37013 84172 37967 52891 75643 35243 55590 37804 88461 147514 61992 67766 157573 216258 113615 143478 457863 113622 298590 197706 28044 75138.51563 37626.08594 27311.20508 31443.36328 35990.79688 37617.55469 37627.51953 23510.76758 51160.22656 67640.79688 43602.04688 279927.4688 664922.625 703897.5 696282.25 239696.0625 84998.01563 72710.14844 70020.71875 90516.97656 192983.1875 100870.375 162451.5781 86981.14063 117421.9766 82484.34375 94921.79688 206492.2031 Ophthalmicacid 0 0 0 0 0 207160 164041 303803 90409 333259 470623 326681 317285 403538 287384 440040 232591 2808542 2073375 2519631 2592687 2539293 2858617 2398334 1959777 1532282 1722425 1714849 1309812 238303 341915.7813 327069.9688 189625.125 509386.5 845117.8125 960086.125 988673.1875 297318.9063 650439.375 605841.5 373982.9063 1523644.5 2707223.5 2739149.75 2647692.25 1148736.875 1825160.25 1390525.125 2237879.75 1730828.5 1618509.625 1289933 1858931.75 1590429.75 967069.4375 564116.75 871183.25 979175.3125 Lys-Ser 0 0 0 0 0 105559 72898 75626 50117 141595 178198 126420 124770 148697 127507 162813 116149 210812 216571 232872 249678 282736 135366 222979 208678 226987 278448 319607 247434 91589 136824.875 106422.2969 57285.75781 79115.70313 93049.85938 118847.8594 122368.75 102353.125 139476.6406 141522.3906 99930.55469 297321.2188 218116.5938 235436.25 206531.8906 182157.1875 246303.6094 173719.6719 232543.9219 217370 285625.5 188559.5781 253675.4531 208101.75 283393.625 175866.0625 232100.7344 232456.5625 dTDP 0 0 0 0 0 0 0 0 0 4277 11334 11700 5480 5420 3698 5436 0 33187 45413 22629 23500 60691 118361 39349 38785 81572 32940 48827 26345 0 3610.485107 3956.857666 0 0 0 3786.262451 0 0 17607.22461 6587.077148 5201.664063 36335.75781 44334.08984 46828.64844 40217.00391 41225.4375 35505.58594 20776.23828 25079.24414 21006.24414 52787.07031 35713.84766 55941 26799.99023 22268.37109 16751.64648 23819.73828 41105.17188 Sucrose 29314 33163 33240 34634 29891 2435360 3540476 6780989 11172815 1875888 2664442 4373983 1855457 1994924 3020790 2372620 2051920 2711253 2310048 3438518 4427091 1174090 1351464 2089581 1356211 1331815 3969309 1489053 1542293 2060268 1824992.25 4345742.5 2798107.75 3237076 2274236.25 3830885 14984627 2163961.75 1285417.375 2669581.25 4139420.75 5253647.5 3639276 3730106.75 3795744.5 3658479.25 3255856.5 2137539.5 3446158 3422637.5 1298587.375 1326621 1502730.5 1938022.375 1196143.375 1733820.75 1818943.5 1246715.875 (S)-Malate 15036 0 0 0 0 119745 51993 97695 51082 35425 67952 68318 53396 38349 89073 57514 60765 101772 51449 49182 36289 72763 38828 49420 78390 72568 84671 57663 71588 81762 107998.1328 53965.37109 87545.74219 62557.04688 78274.39844 90831.44531 72433.84375 44446.26563 74525.42969 71713.76563 113314.7422 164087.4844 63984.54297 86949.53906 89198.42969 83993.82813 70087.10156 38953.22266 31301.55078 66327.51563 95508.45313 101666.875 76375.48438 48352.07813 65597.34375 71998.82813 72425.73438 77657.51563 Lactose 164871 117276 110558 97680 102045 114064 91154 117537 89693 98206 156588 166018 119314 118094 116324 103152 101485 149838 148111 136734 109326 153256 164132 121452 132555 155183 122637 148713 154718 105175 124682.0625 98269.33594 124125.9688 108749.5313 99463.60938 103615.4766 105121.8516 100517.4609 127319.4297 144883.6875 100965.6172 119615.0469 135751.0938 135468.7969 136996.4688 134946.4844 150315.9063 133156.2188 140945.6875 120713.1484 154934.5469 147065.6563 145384.7656 108175.4219 132947.7188 116214.1328 103843.2344 167668.7344 5-Oxo-D-proline 0 0 0 0 0 92587 40004 69255 16672 32333 84172 37967 52891 75643 35243 55590 37804 79570 132478 60654 59539 143344 202207 113615 118723 457863 113622 298590 197706 29621 75138.51563 38175.53906 25227.41602 27631.91406 36383.87109 37303.76563 32576.58594 23510.76758 51160.22656 67640.79688 43602.04688 267742.875 664922.625 703897.5 696282.25 171605.3281 73247.46094 67619.39844 70020.71875 81157.74219 167409.5469 83454.35938 138027.4375 77978.22656 117421.9766 82484.34375 94921.79688 206492.2031 H2S2O3 194751 126145 129346 122568 123065 124977 131937 136231 122356 124503 141478 145058 150468 104625 137417 139553 122464 168606 211470 154065 134584 159917 206526 142524 156901 263109 129613 156978 136575 125471 131497.4844 130868.7188 143635.9375 120482.2578 127957.7969 143675.4063 132907.4688 117460.625 147516.4531 157447.7969 134597.1094 224382.2969 260974.625 256939.0313 268458.3438 221191.6094 122055.1016 133178.7344 151662.8281 171960.3281 129810.7422 154658.3906 150428.1719 132712.5781 128930.4844 144761.0156 138824.3438 138121 2-Octenedioicacid 0 0 0 0 0 93191 57292 37435 0 38926 74043 0 0 59810 46459 57253 33510 72263 65692 77441 99947 96990 93576 76564 95763 61217 58895 85789 95671 0 69626.99219 48932.82422 0 33234.03516 54620.33203 53964.35547 40544.94531 0 0 29800.18555 0 77861.42969 228001.7344 222390.625 211730.5 69823.94531 95971.20313 56688.63281 100572.9922 108565.1484 94089.73438 97389.96094 110958.6797 127104.3203 88159.26563 71806.39844 83211.51563 91404.69531 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol) 18895 14205 11603 14352 13881 28293 22831 17030 16973 22805 35795 16088 21972 21344 23562 41114 22203 97492 39236 89645 86523 128072 73613 104387 83313 102159 143237 151509 126026 22211 23425.86719 23055.89063 16347.5 20913.59375 25148.18555 30569.08203 16822.91211 13649.2832 25057.32031 30057.6543 27135.04102 224818.3906 367094.9688 337774.4375 381223.9375 52285.34375 48586.01953 51072.24609 78212.26563 50413.53516 49715.69141 35963.94531 80426.82031 55793.53906 78704.28125 38250.48047 49627.77734 69321.52344 N-Acetyl-L-leucine 183876 135643 112562 76227 88901 133063 97439 156408 83079 95474 233043 289058 155765 211360 104664 111802 97760 213149 286853 148640 94807 169628 254022 135122 151210 267864 124820 270364 196408 122193 155234.7969 98809.69531 151865.7656 118142.6406 96212.96875 106031.3984 58709.04688 92411.53125 174303.1875 193505.0313 99460.19531 208185.2656 289592.5 288968.6875 248966.2813 267401.75 195675.7188 142307.9844 173583.8438 193022 288524.4688 232468.5625 202943.3594 97148.10938 141021.0469 136480.7188 103874.6719 278282.0625 PA(32:2) 0 0 0 0 0 0 0 0 0 60017 65444 33126 28790 64742 64922 78082 21022 142634 102200 174346 148923 297567 378305 437068 343732 353469 317291 401580 283110 0 0 17859.95313 0 25364.23438 77497.72656 102293.1484 96716.23438 119112.9453 289555.4375 188149.3594 103481.2578 200724.8594 461101.1875 450492.4375 453831.7813 182389.3594 117458.6875 85667.92188 147516.2031 127030.8516 258017.9375 231787.2188 404713 332796.1563 171775.7656 93175.40625 180176.6406 187296.5781 Hexose phosphate 0 0 0 0 0 86682 44785 49985 22154 41969 67881 41204 50882 53331 35402 57686 32332 87907 71643 110121 112153 140602 95827 108087 138381 99535 88988 117214 122057 31149 65249.67188 44349.55859 26738.50586 42988.94141 49544.67188 54845.11719 62693.85156 21850.99609 42166.21484 43743.56641 26991.90234 89073.05469 94713.6875 86729.07813 89324.3125 73464.94531 121235.0156 92474.76563 126563.1641 145956.9531 100025.9922 80406.64844 107628.7578 85169.16406 86810.88281 48880.52344 54021.06641 76216.875 2'-Hydroxydaidzein 0 0 0 0 0 12217 9565 0 0 37563 45986 23519 22522 36628 25318 28462 19185 120758 84447 133105 107028 127379 129021 104093 80493 94879 112431 92445 70379 13180 27847.66797 30096.42383 16857.38867 39713.44141 53385.80078 57304.43359 59268.76563 31486.83984 45407.04297 32983.15625 35519.625 93590.96875 198740.5938 204490.5156 237454.9844 71333.875 101560.3828 75406.02344 116233.0547 95109.15625 87356.96875 67782.67188 102820.6094 94803.53125 62900.875 40423.24609 53710.67969 70105.28906 (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 19143 8058 0 6805 0 347787 248339 201939 137627 534931 443082 439720 280726 507962 353056 348709 286215 1121271 1252928 1030327 1174225 19419284 19924868 11963741 9485721 31034926 31848750 25458808 18703434 284945 485787.5625 368092.7813 294955.9688 364577.2813 410981.375 458718.2813 503300.6875 403035.0625 1237117.625 595857.8125 473771.9063 1144734.875 1490525.625 1449209.625 1387634.625 906879.6875 1154382.625 772465.625 1299721.625 959384.8125 1283353.875 1237357.75 1577696.875 1286309.75 1407155.5 824542.3125 1037015.125 1042651.688 2-Oxoglutarate 264068 146931 138839 125688 135417 1935651 784044 1069974 397986 1395735 2709756 1843081 2013689 2787768 1567350 2887475 1806100 4691019 3926693 2726382 4141083 6124918 9464118 4581815 5105981 11178511 8669762 14050866 10283498 822420 1939610.125 1214132.375 686930.75 904199.3125 930330 1358771 1430836.875 1005516.25 3596619 3692267.75 1956264.25 6514856.5 6797839 6562424 6665520.5 5243621.5 3358156.25 1933149.125 3478936.25 3150216.75 6530853.5 3693059.25 6311594.5 4202737.5 7048230.5 5421696.5 6427880.5 10378372 N-α-acetyl lysine methyl ester 19143 8058 5063 6805 10764 162262 127590 201939 71644 1170368 1999160 1281607 1141768 2024185 1557090 1836675 1107768 2863131 1928540 1793680 1809245 29361904 29750336 17384628 13808778 46027992 47190940 34760560 26575670 429109 595928.125 513223.7188 389637.8438 364577.2813 410981.375 458718.2813 503300.6875 429749.6875 1734445.5 806481.6875 706538.1875 9007989 11252299 11232571 11126090 7026947 1162083.875 912472.25 1895772.625 849748.3125 4882860.5 4470400.5 7137378.5 3967296 12587453 6554716.5 12533295 11415575 (R,R)-Tartaric acid 30181 16613 20289 18557 17470 184149 97516 111051 44604 161331 255168 170786 203270 191735 162303 343577 202643 938236 532330 746954 935360 1154158 932031 1146315 1033678 1187016 1288258 1533673 1320828 92059 209399.9063 152914.375 86708.17969 113785.0625 169950.5156 255028.2656 169231 129201.1094 290691.4375 291763.625 258427.875 1680733.875 3290917 3066040.5 2983692.75 593561 564392.25 366701.2188 717714.3125 618034.5625 733445.75 622045.3125 1091008.5 1031234.5 959692.8125 398785.625 902301.75 1019277.125 L-beta-aspartyl-L-threonine 42271 44682 47708 38485 22767 213627 161399 193032 99255 181957 245414 141954 197952 211679 268455 349022 185301 95533 143431 154866 126219 176596 234954 219582 286355 322535 348355 382910 387591 105700 175256.4219 133583.9063 110421.7578 85494.38281 157941.0469 177975.9531 149927.7656 139036.2969 427146.375 379160.9063 378580.3438 148530.75 296146.9688 327511.2813 283232.1563 233644.7656 143123.5938 180163.6406 162604.0781 153761.4375 305986.3125 293421.3438 385373.5313 244132.7656 427593.8125 614384.5 592611.875 421058.7813 FA hydroxy(16:0)] hexadecanoic acid 33433 0 0 21893 0 0 25209 0 36858 41320 31211 0 0 0 0 25370 34528 25625 42523 0 0 0 0 0 0 0 28624 0 0 0 0 32974.98438 0 0 27950.74609 0 0 0 0 25381.01172 0 106039.7109 253685 260322.6719 281961.2188 41769.27344 36625.48047 0 0 0 0 0 0 0 26876.07617 0 32717.4707 24128.74414 cis-2-hydroxypenta-2,4-dienoate 0 0 0 0 0 141824 6762096 722459 22043480 9120894 4335371 27710914 4903579 10754362 16263942 2824531 19665340 34406160 20882770 23650646 19632568 1033272 15856782 48310612 7520711 3392929 33371852 9564051 4325203 5485222 1241035.5 11139821 33659488 5252602 2035700.875 2563064.75 15792675 31701746 4445242.5 21781038 2086952.625 15555613 12986732 13431422 13051714 12115855 7900829 17780908 33585612 10878338 2277958.5 14840261 18023362 38538460 5105001 8714259 4334712.5 6145568 D-Glucose 6-phosphate 26372 20360 19274 36555 41801 34162 29986 85953 237711 99623 106091 136203 179970 27227 79462 92697 184921 144589 114771 285854 363461 156251 209392 291061 263982 144897 162779 224347 257279 34153 84407.875 141915.6563 196141.8906 35312.62891 62129.03125 120396.4141 179247.4375 41038.14844 93959.54688 125874.5313 156311.0469 277357.0313 165733.5781 178080.0938 259901.2969 283391.125 119108.3594 127629.9531 320031.7188 289553.875 97755.875 142693.7813 208644.8281 214449.8906 91214.75 85297.0625 140447.7031 222953.2813 2 -(Butylamido)-4-hydroxybutanoic acid 264068 146931 138839 125688 135417 1935651 784044 1069974 397986 1395735 2709756 1843081 2013689 3373836 1716374 2887475 1915126 4691019 3926693 2726382 4141083 6041627 8095696 4258085 5105981 10910962 7691731 12561065 10237054 822420 1939610.125 1214132.375 686930.75 1084956.75 1071192.375 1560070 1430836.875 1005516.25 3596619 3692267.75 1956264.25 6736477 6797839 6562424 6665520.5 5243621.5 3402294 2358535.75 3670959.25 3696587 6420451.5 4304227 6311594.5 4361774 7743891.5 5421696.5 7438970.5 10169055 Adenylylselenate 238351 135643 112562 76227 88901 133063 97439 156408 83079 92788 233043 289058 155765 211360 108776 111802 97760 213330 286853 138456 94807 169628 254022 135122 151210 267864 124820 292841 211411 122193 155234.7969 100535.3438 151865.7656 126978.5156 85773.47656 98824.27344 97637.375 92411.53125 174303.1875 197902.8906 99460.19531 186226.2031 307752.75 288968.6875 290336.3125 281503.9688 201886.6563 142307.9844 186940.0781 188090.9531 288524.4688 232468.5625 219559.1875 97148.10938 141021.0469 148266.2969 103874.6719 278282.0625 D-Phenylalanine 35684 38439 44571 31366 35646 5571891 9280621 15232851 43926632 4631192 6468295 11888515 4317828 5022410 7297966 5782195 5350552 7576059 6043961 8394073 11228319 2705830 4418155 7959017 4509651 2990900 9563853 3521558 3704189 6956042 4595087 10948539 9152249 7985314 5492989 9265150 42184460 6670305 3324074.75 6491156 10345538 15019998 8808366 9072264 9194468 8604159 8086967 5691924 9086481 8303666.5 3112495.5 5396528.5 5474584.5 7596915.5 2741189.5 4022055.5 4271318 3174714.75 PA(34:1) 0 0 0 0 0 0 167502 0 710744 59149 31990 296915 35408 76412 201904 0 170309 1809874 1551978 1201032 1135142 0 347878 1541034 238286 76721 696331 156518 70611 43365 0 129197.0313 362269.25 160262.8594 76416.54688 75164.57813 669767.1875 585099.875 32607.53711 226998.2656 0 473588.5625 305314.75 321336.0938 245066.0469 317420.25 189110.1875 422791.2188 1010786.875 270598.375 0 192238.6563 271863.0313 555738.5 31530.12891 71023.32813 25338.8125 55305.27734 Oleoyl-CoA 0 0 0 0 0 307291 244847 322647 111340 361564 544963 298537 364648 669090 431356 509736 299589 1030154 830713 898492 944890 1251031 1648067 1631836 1215715 1637975 1499222 1865113 1276519 145750 254032.5 194127.6875 122137.3984 162992.1406 253907.4688 303131.3125 300384.8125 293088.8125 727112.625 577080.875 372334.7813 882582.0625 1573548.375 1568009.75 1553161.375 876922.5 744050.8125 495512.2188 711121.9375 582036.4375 933693.6875 849474.0625 1519754.875 1288167.5 1070242.875 676703.75 879461.4375 1043746.563 PG(34:1) 0 0 0 0 0 454223 390870 393245 384509 378303 545462 296151 392618 380450 385164 426649 390758 334993 326461 356068 302967 400654 389786 418673 394210 363217 499266 387882 478896 392894 406563.3125 372960.5313 358552.0313 301060.8438 337333.0313 270770.7813 681519.25 268984.125 476786.25 467362.8438 459963.0625 574425.5625 512074.4375 492876.2813 518376.3438 465251.4375 387802.1563 347308.25 325720.4063 284756.1563 463336.3438 450698.0313 404833.6875 371558.3125 565644.9375 472502.4688 464201.6563 476236.2813 PA(32:1) 25914 14127 20024 26170 16492 27961 28621 23845 13604 28449 33424 18049 20724 27066 27095 21125 22582 30913 30092 18984 21490 40985 22833 25613 36118 20132 39795 25053 20065 27069 34198.42188 29758.62109 24105.9043 23489.49609 28688.67578 33275.30469 34463.03906 17962.68164 15485.37207 24633.26172 31439.91211 66291.13281 81756.08594 103134.4141 79920.6875 30049.80664 32740.53125 35027.37109 17759.5332 21564.41992 26335.51367 37559.80078 21255.47461 21318.08594 36568.91797 36474.26953 17483.75586 35746.34375 3-Ethylmalate 48179 22891 21382 31833 27882 75838 48191 64340 42732 55174 70733 64083 55276 72421 51901 55530 57762 116287 99276 82732 75786 112087 198378 97036 113579 180182 115934 179384 152469 34891 53408.73438 46209.32422 50278.66797 58720.94531 62638.46875 100565.5078 242235.1094 48489.16406 87783.875 102111.0156 60277.35547 154989.6875 183932.3594 174929.7656 186351.875 128814.4609 118581.6172 68071.78906 90978.14844 79900.04688 132368.6094 116293.2891 191938.4063 89814.5625 117352.0156 67136.52344 81800.08594 137103.4531 Leu-Tyr 0 0 0 0 0 233316 144835 159982 99184 68008 102801 30102 100298 93885 60470 118306 71251 82921 64119 86166 128304 170902 97358 90278 133135 145420 83144 125387 218999 63800 146453.8281 83860.1875 49673.25781 106307.3516 161718.3906 184558.2344 185976.5 35538.82031 84109.875 69862.88281 50009.55469 213332.2656 156616.7813 150653.3438 169984.125 119388.0391 147567.2969 131102 127404.4531 176460.7656 137869.3125 86519.67969 98224.51563 104962.3359 148143.0156 103683.9375 102182.25 150676.0313 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 345192 165516 157494 121006 141459 157767 129205 156705 117264 132548 275618 362087 155018 208217 156910 146845 140572 289840 340437 221496 144008 209142 328284 186234 185392 292698 202599 312101 240371 148124 162742.6406 139169.7344 178167.1719 133390.2031 150243.6719 150047.0938 133133.1563 141429.3438 195083.9531 214800.4688 124827.8359 236436.7969 283063.0938 288768.375 296535.7188 298233.9063 227720.2656 143611.1094 208303.2969 220025.7656 327919.7813 286571.9688 291552.7813 144764.1563 171140.125 186027.8281 144759.6719 397983.4375 4-Methyl-2-oxopentanoate 0 0 0 0 0 100636 62974 64476 27957 96557 136847 76694 97997 118766 82398 122888 77483 298069 203725 229565 239093 378399 460586 310409 347309 459188 270534 468114 312841 56652 110536.3125 86380.98438 46284.87891 65814.09375 85830.24219 103335.0547 120897.1797 48353.98438 97295.76563 120557.9531 64938.55469 483525.1563 821156.125 777557.1875 785178.25 186811.0156 237292.6406 160831.7344 260001.9063 245720.2813 251630.9219 208999.6719 322757.2813 261026.5938 241422.6094 147067.7188 192548.125 261587.1563 Arecoline 48179 26998 23331 31833 29075 75838 57479 69621 44268 55174 66627 72588 55276 72421 54367 55530 60745 110636 108532 81816 72700 112087 173358 97036 101910 181604 151112 203944 152469 36202 53408.73438 49290.37109 50278.66797 58720.94531 62638.46875 100565.5078 242235.1094 48489.16406 87783.875 102231.5625 65511.16406 168926.4375 214744.0469 182865.0625 198260.0625 128814.4609 118581.6172 69761.58594 90978.14844 83247.90625 132368.6094 116293.2891 191938.4063 89820.70313 117352.0156 67136.52344 85374.47656 137103.4531 Apigeninidin 5204 0 0 0 0 362244 2683069 1322201 7939868 281040 260233 410427 218090 268973 330667 305854 672965 682022 727961 759394 635152 137977 258227 518631 236958 128475 332211 348137 279469 211834 165834.2188 459442.3125 795913 832629.125 688407.6875 243688.25 2041463.125 752680.875 325606.9063 646830.3125 426996.5313 785216.3125 458226.9688 471291.9375 466114.625 472358.2813 224872.9844 505171.5313 570423.1875 354180.9063 99666 267639.6875 381306.3125 334323.7188 235344.4531 313096.625 323495.5313 281580.6563 Arg-Thr-Gln-Tyr 5956 6701 5278 6790 5377 42695 19304 36118 15821 38248 42818 35865 50176 35300 30968 70037 33975 36804 33429 86155 97511 71105 68841 87575 87144 106642 107850 77366 61119 33870 60461.36719 36970.12109 29105.46875 38939.41016 63302.98047 87124.36719 58390.66016 34483.01563 55967.94922 45572.23828 52556.625 29235.30664 33078.57813 33594.36719 33658.16016 41305.03516 67252.96094 79227.95313 81838.28906 78296.30469 40889.05469 65323.12109 42845.70313 100405.4141 71155.57031 44830.60938 92040.42188 45279.72266 FA(16:0) 0 0 0 0 0 49554 31620 50073 19806 64812 96977 95943 79388 105117 76676 120219 81058 309287 297431 418790 419352 583436 770572 705947 563253 811660 611738 1279737 773991 32150 53764.61328 51596.41016 43633.73828 40478.91797 53600.47266 92599 86665.73438 45952.65625 177937.875 148007.0938 88429.19531 362341.7813 502384.0938 485680.1875 469167.2813 321371.9063 213727.375 145115.3438 278489.8125 241323.125 215217.3125 181522.875 399183.2188 286143.2188 328209.9375 171529.5156 523228.6563 546919.875 Ile-Gly-Val 0 0 0 0 0 301198 234864 298778 108468 350200 495177 255119 322812 584160 365688 472590 280084 898814 679927 821848 859342 1152796 1373570 1559202 1108964 1319144 1436273 1614166 1195345 135097 237896.8906 178391.2031 110447.6797 167288.5938 239202.0469 281739.7188 284074.1875 267228.6563 679904.875 534527.625 372334.7813 882582.0625 1561296.625 1500064.375 1523585.875 711617.9375 674973 428679.5 694740.625 526626.125 829780.0625 725276.5 1346438.375 1134663.125 983099.875 640735.125 834639.3125 896714.125 meso-Tartaric acid 12721 0 0 0 0 0 0 0 0 216940 307514 285181 262603 243149 166340 264101 169426 991613 770847 838262 928905 1286863 1207768 2352128 1505533 1073427 1158415 1718635 1178327 121599 175030.75 152803.75 141791.5156 137332.7656 184690.2656 192233.2188 321982.0625 263032.0313 330079.625 352067.0938 260713.9531 458983.5 1006852.063 894157.8125 965805.375 829242.8125 846851.875 565889.3125 1035421.313 833145.3125 1137554.75 1148839.375 1550504.625 1384388 984241.375 426392.3438 916268.125 768892.75 phe-FMDP 0 0 0 0 0 51292 0 31720 0 84413 98408 72830 65320 94510 46815 81775 64717 63287 110330 130512 215530 253371 262906 260143 242701 281511 109651 209599 211882 0 43427.96875 63404.03906 0 0 53101.21484 39703.42578 59701.68359 57394.71484 152696.5781 75159.78125 66499.60156 34382.38672 0 0 0 86975.79688 128414.4922 106793.8594 164468.5469 171729 151652.2813 193000.9063 133366.4375 153151.7344 98113.16406 124629.8359 206191.5625 115586.4844 Deamino-NAD+ 5572 9685 10751 15202 15973 9669 9073 14336 26503 36136 33500 17791 21758 50422 33426 41116 29468 39020 33740 53114 54812 74304 97217 95023 75344 107156 158472 129556 118492 10891 13457.96973 15797.29785 12082.12598 8033.939453 24372.33203 37250.98828 33376.71875 37834.66406 36600.71094 49501.19531 33475.37891 134841.6094 257632.6406 244752 261390.5625 52862.64844 42052.64453 20359.5625 62628.15625 44164.79688 86005.86719 89928.91406 135279.9531 126632.5078 131124.3906 71361.79688 96783.49219 113004.3438 Glu-Glu-Ile 0 0 0 10196 0 26885 2090859 108635 11378912 213424 104546 904161 101717 320095 697911 81447 710045 4719104 3832595 2518580 2333664 47058 1030864 4592083 428872 215624 3089627 600230 263486 149594 25577.39453 358400.3438 1510922.5 400265.6563 116313.3281 135032.7188 858085.5 2723418.25 133443.9531 871539.0625 57714.81641 1555323.25 808805.4375 779637.5625 838916.625 582577.1875 347744.9063 1247344 2830426 722063.9375 53941.87891 498847.5938 709546.75 2167980.5 105254.2969 325403.0313 179771.6563 236144.125 Succinate 0 0 0 0 0 0 313944 76716 346417 86246 0 154642 74915 124038 129406 75982 0 1992133 836576 1749506 1672574 93646 787082 1657788 500112 578363 1215800 243335 97262 65580 23819.89648 144044.6406 200148.2344 266646.9688 219023.5 297198.6875 910524.9375 327417.8438 91652.21875 136526.2344 46917.66406 0 405032.8438 442368.25 472728.6875 363641.5938 536802.875 1060754.875 1478744.75 924552.75 331632.0625 1017483.563 757145 1369007.5 73660.71875 172952.4063 108809.75 108785.3203 alpha-Ribazole 28413 34620 31552 30187 36751 673432 12932373 1826498 63662088 1730447 928364 4013734 1186613 1936548 1644644 843773 4916344 67198184 63513420 58946364 47463696 1066583 5556283 24737320 8528194 1303209 7727062 3094252 2170158 841921 450540.4375 2116711.75 8691790 35125272 13728475 3830016.5 168657696 26462100 3894693.75 12116479 2173963 22879620 9807927 10348352 10229411 10385317 5642325 36728304 47252108 18201554 2381407.25 6831986 8589225 11841902 3650543.25 3378687.25 1296597.625 2395777.25 Hydroxypyruvate 6590 0 0 0 0 330311 18246504 1913863 87384288 21373548 11197930 81283848 12415284 26732032 46432288 7291567 54486092 132259064 116540856 68984544 67451392 2423605 42253628 207145616 18595288 8862894 85755632 22987264 12431647 13573780 3234322 30129330 114769736 14311159 5721307 6878799 40028332 185773536 11898466 50315636 5182179 52084492 34565716 34573028 34756276 32038956 22054306 44571460 99555200 26616284 5428320 36033644 45344908 98409768 11938013 21074340 10221921 14695483 FA oxo(18:0) 0 0 0 0 0 0 685448 35807 2674114 120251 73727 458263 63917 190943 371369 77853 423349 2927788 2460600 1991227 1667424 24532 654310 3189422 383658 101382 1435042 335879 139586 98300 0 222440.0781 563882.5 294568.9375 150539.7813 121947.9609 661527.375 967181.1875 112455.5234 424137.5 22999.67969 817107.75 520572.9688 559879.625 488591.7813 408751.625 334141.5313 849280.4375 2134049.25 629871.875 49414.82031 336989.5625 507763.9688 1373272.5 62530.99609 155215.5 91505.8125 117820.3281 Val-Gly-Pro 31606 17015 17784 20209 18237 68278 46833 44795 37968 76637 105227 83570 77614 95777 68521 93631 65222 176329 154806 170144 183927 250453 247698 240770 232701 237658 242473 253765 235623 49494 76042.39844 62665.25781 50965.05859 63514.875 73071.15625 82893.23438 95775.91406 59698.44531 116526.2891 98037.61719 66567.70313 181708.2344 214363.3594 203933.2656 209748.3281 151576.125 167213.1563 131795.1094 192982.7344 160731.5 199716.1094 196565.3281 260146.8594 201914.2656 194661.9844 121149.8672 169880.5156 185476.0469 Tetradecanoic acid 0 0 0 0 0 1124678 532381 691193 379378 150676 412021 128507 325010 174364 135373 410747 227923 363180 164705 207664 298098 655387 258670 292347 386557 480985 216492 399934 1066379 228400 739077.875 309298.5938 172341.0625 310878.2188 608710.625 754213.1875 1192133.125 112575.8828 123697.9609 156069.2344 161981.1875 321053.0625 612588.3125 662137.875 641478.4375 551109.75 388890.125 362477.4063 264732.8125 827284 515834.5938 159494.8438 216204.6563 207127.5469 490457.5938 174885.2031 212142.3594 367563.9688 Trimetaphosphate 87149 138586 151507 133337 102428 106483 142322 166491 108127 119391 147408 163282 106138 92275 155725 169091 108612 122123 159877 184266 113653 103384 149596 153497 128352 122856 162759 159033 118507 111726 137680.2344 147043.7344 114787.875 95263.44531 158384.9219 175053.6719 106538.5547 103047.1406 158804.4688 174344.1563 109284.3594 79174.44531 147285.0313 172961.2188 136745.1719 109081.2188 101924.7813 154564 189481.5156 106409.9141 127017.3281 154891.5469 175010.9844 124842.7109 120342.875 171056.6563 151768.875 115166.0547 FA hydroxy(16:0) 19761 0 0 0 0 165933 113435 101528 70719 130974 217601 110297 154505 162187 171774 208859 149768 215312 179444 177785 189799 434166 291360 316440 396644 349012 441698 478014 402056 102275 153641.3594 106368.4297 78030.20313 95570.99219 113167.2969 146132.9688 124242.8516 86130.78125 163532.7656 174916.4375 92602.03906 579424.75 1185332.5 1144896.125 1180785.375 268361.7188 188687.0313 154238.7813 197250.4531 177248.8281 210040.8906 281881.5625 384509.875 333128.8438 451144.1563 273722.3438 341562.2813 359002.125 5-Hydroxypentanoate 36641 38595 42290 49167 58184 2515503 2433624 2161610 1134366 1613826 2527394 1964375 2169683 2437996 1655850 1339531 1086546 2325712 2093536 2138762 1271363 2144343 2436715 3838521 2531902 2258744 2503623 1833651 1662665 1197252 1159753.875 1131232.75 1470711.375 1018002.813 1065368.625 1000951.688 2809010 1526655.125 1955717.75 2108846.75 848081.1875 4504071.5 2045490.75 1689909.625 1738670.375 1933455.5 1663864.625 1296540 1419534.75 1548345.5 1830045.875 2507521.75 2417988.25 2155351.75 1555598.875 2329792.25 2049324.75 1250865.625 FA (18:2) 109126 115414 109970 112488 108978 98557 107534 113586 94101 134246 145161 117226 112815 146077 147676 110878 111273 118233 101381 130032 98789 114444 117952 119747 141841 110696 131159 101132 115462 116117 118613.6797 116095.0703 106906.6406 117397.0078 96022.63281 120460.3438 117788.5859 96553.96875 120690.625 117582.2813 129588.0156 101168.8203 114855.75 122821.4297 123867.6172 142336.0156 99614.21875 125269.3906 119598.5547 106104.9453 111212.8594 131587.9375 103078.1719 106100.4922 100778.1172 122782.6563 127204.0391 88587.6875 cis-Aconitate 0 0 0 0 0 610289 426385 480959 680295 800570 880183 572315 859153 751050 689479 693582 596850 532762 576599 519838 566015 893962 739875 799810 1020838 791969 828680 994514 985138 432991 660776.8125 542075.3125 430762.6875 267302.4063 365566.5 457286.1875 878050 556808.625 908474.0625 615803.875 622210.125 812754.9375 888015.5625 741084.3125 787956.6875 788064.625 737511.75 435065.4688 443299.5313 519613.9375 896800.6875 833871.875 890229.9375 804724.75 1006407.875 827866.3125 1060252.625 952358.5 N-Acetylmethionine 8146 13762 14798 5177 4697 45325 43920 58540 21084 40617 84936 48214 44284 46890 85918 118848 40125 27968 55979 63690 27511 39901 65853 74002 80622 86739 134253 143448 97012 23146 44340.75 44117.34766 23009.73047 19665.69727 53032.28125 57795.47656 34187.99609 27477.08398 141356.4219 135622.0313 81264.21875 27844.62109 96286.07813 130446.2109 84043.82031 57208.55078 34843.46484 64123.98828 58455.13672 36081.62109 72270.49219 99585.10156 154416.1875 58407.76172 102412.0938 220641.3125 175811.7031 102900.7969 Trifluoroacetic acid 797126 859891 907675 824984 876270 2018340 39837328 5205185 204365200 12512212 9423928 25902276 9135461 11840593 10960682 5155970 32811276 147622512 124227168 134785712 108594968 3275884 18079482 84227896 25914920 6838853 35964924 10727435 9733351 3820493 2246138 10368692 39441684 65923344 19337318 6736861.5 231203664 108226304 12050104 40314572 7149828.5 61985640 27742782 28810318 28286982 30488544 11883903 88199048 106427296 49024852 9339768 26520870 41963556 43433240 17171748 15281809 6694347 11316405 FA oxo(7:0) 0 0 0 0 0 178480 106074 120167 59211 70828 111062 0 77663 78629 38736 79275 63839 113766 76043 139477 137182 223034 122404 157976 200343 115653 76086 152584 164909 0 133060.6563 71940.44531 47996.69922 81974.25 118802.0625 108047.4922 153072.6563 0 36254.49609 73188.77344 62826.20313 130257.9141 204389.0469 211686.5313 201786.375 126930.8828 181131.2344 118959.6563 185936.9688 235334.5156 153617.75 107291.2266 112263.8125 106876 183269.9063 89468.80469 82874.30469 118288.6875 (-)-Menthol 173711 180010 197289 162241 155059 189707 183130 217943 161155 178933 237048 233872 168785 160119 213208 201247 166293 204508 270150 238836 179793 208752 280126 214788 209604 293916 244163 260900 189393 164808 197315.5 199280.7656 163263.7031 144201.9063 209665.3281 204667.2813 163906.9844 149324.6875 220689.9063 239792.125 156987.2031 172661.4375 268874.7188 279785.4375 274085.4375 222135.5781 176535.7188 211294.1563 243120.4063 185018 210959.9688 229480.1406 249093.1719 185688.8906 199094.7188 219205.9844 204073.3438 223705 Glu-Ile-Val 0 0 0 0 0 0 0 0 0 0 0 0 0 36001 0 0 0 34111 0 0 81720 138823 92108 92986 36828 49840 74897 88468 87550 0 0 0 0 0 0 21434.14648 0 0 0 24177.9082 0 136615.7031 94818.75781 28428.88867 86801.50781 87184.38281 75141.85156 77530.35156 78196.73438 79251.25781 89212.07813 38813.03125 124553.7656 68197.375 97671.3125 0 72732.77344 60214.47266 Glycerol 1-propanoate 0 0 0 0 0 21377 15617 24053 6525 22124 30319 21097 20176 26047 18738 24084 15489 61184 71349 66628 67858 93146 112836 85819 73684 97788 84421 77494 59112 12442 20158.54883 13719.0498 6647.631348 18838.875 26620.3418 33458.48047 30416.80078 16096.25586 28201.52539 20320.29688 16429.13477 56976.51563 108976.0938 117642.6094 119148.7578 53390.85547 68380.08594 49156.49609 63074.47656 55913.50781 73868.03125 67055.875 95197.07813 65299.89453 58624.94141 35367.62891 43232.27734 48176.24609 (S)-3-Methyl-2-oxopentanoic acid 0 0 0 0 0 11520 10020 0 0 25331 31593 18060 19620 21339 12764 25658 24113 39202 43974 50368 48088 63349 53550 61208 69000 44746 38177 67523 51198 9972 21428.07813 12893.35156 11801.27539 16364.95313 10438.41113 21937.85547 14306.45215 0 10773.41602 13016.3291 0 47911.48828 130332.25 103321.5547 121404.1797 43355.89844 61679.94922 43856.80859 69134.17969 66498.375 49128 40602.66797 86722.65625 66994.20313 41108.85547 29082.57617 35007.57031 36100.1875 2-6-10-Trimethylundecanoicacid 47130 47170 43152 44802 50170 2253006 1440818 1360021 743094 1431411 1607341 1871742 1606322 2102546 1433667 1842288 1625663 2734725 2924887 3579120 3421295 4120840 4685633 4192509 3993163 4314814 4967022 4752861 3707710 713562 1447618.875 1073123.5 716555.9375 1151786.75 1319569.875 1493680.5 1819687.375 1292659.25 2415603.75 2679507.75 2127816 2666257.25 2832257.75 2819857 2817175 2741292.75 2961258 2450426.5 3413940.5 2716241.25 3383787.75 3206352.5 4061855 3655472.5 5089962.5 3256671.75 3893332.5 4429251 Sulfoacetate 0 0 0 0 0 108224 81295 72136 54896 157125 203820 118152 162828 154086 136117 200068 135545 285385 259030 315551 322938 403974 399525 403858 418523 242228 330583 378452 452976 98252 134763.1563 118174.6641 81774.22656 94360.39063 132591.1406 186869.375 228907.625 110998.8438 175532.7969 181998.4219 111140.6641 413423.25 467629.6875 459949.4063 483650.4688 273280.3438 313954.5625 213958.8281 352876.2813 307708.625 301049.9063 332968.4375 382457.5 363572.6563 315012.5 221551.2813 240805.8594 319534.7188 PG(32:1) 68658 62446 53192 54471 56580 270621 250345 218805 171627 134535 160051 105153 156447 190983 181294 178350 158541 116796 102581 102945 122762 170164 117281 127374 158718 165561 157796 229533 200376 119180 185564.7188 126690.375 113847.8984 141515.7188 127068.8984 127759.9609 178431.2969 117624.6484 180322.875 199746 180878.4375 184235.2188 194030.1406 177855.1094 180513.1563 173879.625 128319.9453 137377.3125 116763.8516 128378.1563 178818.1563 138562.6094 174328.9844 150990.375 235678.625 215864.8281 200563.4688 238769.7813 carbidopa 15944 19005 13977 11478 11993 126649 1613709 469593 4492185 334989 234582 451180 180430 300942 288511 250258 929468 914086 1111951 836377 752618 139030 278579 857021 291005 111038 481960 344634 322724 97767 69485.04688 226080.4063 683422.6875 485528.5 254858.8906 78917.32031 1128644.75 1616319 311769.3438 995286.375 339673.7813 633070.8125 367690.8438 364662.0313 375493.2813 402881.0938 213384.1563 579943.5625 700555.4375 365872.625 102792 270707 360282.1875 543056.25 309332.2188 444336.7188 282362.0938 273393.5 FA hydroxy(7:0) 40810 25426 23912 36605 36883 95528 60755 90297 83569 65738 99322 75935 104936 60846 84230 69095 80334 84890 77162 65141 63113 99930 47769 45906 51208 52989 53333 107115 101053 78665 104244.6484 78022.49219 117467.9922 32406.62305 85608.41406 67272.98438 136411.375 118273.2188 71473.8125 74011.83594 89899.4375 335082.8125 109118.5625 109624.2891 102763.8516 127493.4844 81972.10156 58554.76953 48450.57813 74313.28906 115455.9375 73561.26563 58961.15625 68375.84375 70359.03906 100039.3281 86394.58594 84833.21094 3-Oxododecanoic acid 0 0 0 0 0 183562 104870 121494 86843 210571 271658 186031 206460 243463 179868 246088 160652 285731 313511 369029 436184 476463 499691 527379 544092 435962 392964 538510 454004 112400 216742.2656 157020.1094 108829.375 159351.9375 140352.4531 231308.25 231306.5313 125335.6641 177308.375 249543.2813 155570.6094 497227.1563 497591.875 493042.3125 534379.8125 357616.6563 322554.25 308013.0313 475690.2813 413295.75 459694.4375 377323.7188 612411.5 505347.7813 422549.4688 229006.5781 335153.4063 404049.1875 D-Glucose 68658 62446 53192 54471 56580 272643 258390 216379 170712 133017 151845 105918 146779 184419 175142 171326 161486 112162 102581 102945 122762 161184 143417 128214 145696 160829 173261 212404 217260 119180 185564.7188 126690.375 104350.8672 141515.7188 127068.8984 127759.9609 178431.2969 111449.2656 180322.875 199746 180878.4375 195133.1563 215263.1719 200741.2344 188434.1406 176066.5156 151490.2656 131372.4531 116763.8516 129994.7422 178818.1563 138562.6094 169567.9688 150990.375 235678.625 212637.5469 194652.3281 238769.7813 Ala-Val-Val-Pro 119334 123204 135001 131125 123272 338346 2407547 500053 8387560 1321494 1129715 2036812 801248 1051527 1033070 570354 2302753 4355533 3888450 4909372 3301187 348535 1258249 3487296 1460639 599690 1920221 1057090 828034 389441 346822.0313 919335.8125 2805200.5 3395036 1597815 405962.6563 8168475.5 5167684 1097233.875 2213190.75 692908.9375 3718652 1562669 1650068.625 1608605.5 1938712.25 585214.875 3338663.5 3866255 2028612.25 744756.5 1491804.25 2680394.25 2880812 1207500.375 1311058.625 874629.875 994590.625 beta-Alanyl-L-lysine 493483 616358 677037 604247 566830 620157 659396 785718 603091 605152 701278 712180 611419 538276 670118 731891 609696 568688 682605 703488 570480 543950 665315 635717 606759 587462 674342 652448 582678 615633 648280.6875 694672.5 601222.625 526383.9375 700554.0625 721296.1875 605707.375 533223.8125 696394.75 719058.25 622225.875 311649.0313 670384.1875 757211 645150.0625 607584.4375 555358.75 698444.0625 683687.6875 586545.4375 585240.375 693488.3125 694982.875 579302 571775.25 712122.4375 651352.5625 583499.8125 Polypropylene glycol (m w 1,200-3,000) 0 0 0 0 0 48689 0 35223 0 83897 77552 0 32934 106463 91644 87115 114285 108524 179066 167448 172476 192059 184282 297260 162644 114077 220314 156583 150031 33219 59692.79688 69145.59375 63815.50391 0 32653.75391 26788.29102 0 241784.7813 153888.9531 175984.3281 88520.53906 193966.3906 94270.42969 108512.2813 106966.0469 113978.8125 87337.75781 134500.5625 107692.875 79228.78906 97088.50781 183344.6094 121517.6328 166207.9219 148550.3906 168721.4531 151034.7969 123673.3594 N-Acetyl-D-glucosamine 6-phosphate 9938 16477 0 11555 14231 102992 74332 57209 59522 225814 303059 152004 232527 338524 225338 251814 236288 186669 137621 147727 214494 453728 402319 226760 278960 385228 359871 217052 210041 162198 110943.2734 100529.6484 122251.6797 63124.01953 83532.89844 84468.17969 123501.1641 143598.8281 326424.875 410594.4688 111444.7734 441758.5938 272848.0313 226005.9844 247291.8438 233962.6406 261651 200836.3906 291575.9063 256269.5156 235981.4844 353494.1875 262014.7969 267792.7813 249614.0625 245316.1406 183133.7813 212971.875 homocapsaicin 57854 66387 76790 67044 64379 53368 611941 100831 4950209 977560 636152 2612413 846088 780480 979950 776737 5504050 1912473 7076172 5994398 2170018 248793 664214 3801532 884007 142885 1087596 1162100 1013777 174822 114519.9531 482216.6875 4484409.5 1291716.125 456273.75 187805.3906 4427215 9006563 647832.6875 3790676 637917.9375 2731202.75 1100176.125 1190470.75 1210692.125 1362109.25 491948.0938 1629437 2279007.25 951338 158065.0156 729475.4375 1207987.125 1780559.25 1036489 1140152 597776.125 577591.9375 1,8-Diazacyclotetradecane-2,9-dione 85952 48279 35681 32350 39033 168290 77811 153023 68313 91637 250036 226850 154545 212099 91123 94387 95573 304440 324559 174505 155147 373518 478117 157468 265389 372750 145952 292242 259253 134157 184464.6563 110155.4297 196179.7969 128696.4531 108496.9688 116122.3281 110984.2188 71283.08594 177037.5625 181074.2656 111970.0703 263126.7188 312441.6563 321706.2188 328621.3125 339959.0625 313507.1875 208832.0938 220924.0625 269732.6563 315695.8438 301920.3125 335130.4688 122406.7813 138273.875 161561.2813 114198.0313 293192.9688 Decanoic acid 0 0 0 0 0 0 0 0 0 441688 870077 545955 456957 636847 540902 681420 415977 1504173 1196731 1181467 1430710 3158138 2961008 4193377 3009766 3641933 3728931 3534175 2552859 266985 411911.5625 386568.2188 319537.8125 0 158765.1094 186618.75 237298.2344 331587.9375 537668.3125 430214.0625 293882.875 533244.6875 1597458.75 1514815.75 1547737.5 1289506.5 778058.75 444235 910995 737628.875 1222679.75 1390959.25 1698334 1198794.5 1600399.75 815276.1875 1225451.625 978676.25 Glu-Ile-Thr 12983 0 0 12919 0 29583 22543 26343 21072 31943 64722 37138 25643 22742 25561 45102 26823 74543 71596 99027 102629 126759 140098 129093 119300 95473 57800 85053 87612 27412 48010.12109 20722.50195 17378.1582 18639.17969 23148.33984 51817.82031 59822.03516 25399.25195 39382.60938 26910.12109 27234.50586 24984.94531 23648.39258 11089.57227 18774.18945 47626.08984 89577.64063 56281.07813 100528.0703 88416.30469 99770.55469 80685.46875 114481.4844 125479.2578 57773.01172 27442.5957 59616.43359 55149.39844 3-Propylmalate 31102 38166 34488 38852 37612 125871 64792 93188 43042 49192 69865 42853 69663 63873 54782 90999 51842 48694 53458 47771 49243 125605 45353 50172 79541 71051 62210 74692 95970 69648 104686.2734 57915.97656 46553.76563 74577.45313 94323.14844 85301.89063 62161.73047 41282.17969 79296.25 61423 99318.38281 125076.5703 113184.7656 131666.7969 171969.2969 76629.125 83114.40625 42289.59375 49148.24219 58433.19922 103953.9688 53453.84375 67833.60156 58546.71484 120836.1641 68788.52344 76791.875 112438.2891 Benzoate 47130 47170 43152 44802 50170 2075233 1300411 1309149 726581 1328468 1544918 1784611 1574188 2007705 1435066 1815929 1686558 2695743 2831461 3338113 3304501 3608380 4302910 3855215 3712435 3857335 4604231 4329658 3487478 698165 1337277.875 1121808.375 739211.625 1110381 1279579.5 1429271.375 1819687.375 1266581.75 2407605.5 2451697.25 2101357 2747137.75 2759064.5 2754486.5 2749730.5 2757265.75 2835300 2416409.25 3366932.25 2469485 3190193.75 3040932 3984082 3501727 4712466 2940672.5 3713730.25 4342505 (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate 54562 94799 56677 66769 82150 194203 136942 151692 178166 135646 177434 123085 175399 103285 173415 207919 178056 115095 135143 165152 110922 152667 149243 166814 190511 159483 122006 159321 187195 123067 211953.2031 135538.1875 130553.4609 121132.4141 175134.6406 164060.6563 149576.3438 123205.4297 220874.5469 149019.3438 185115.0781 337862 213992.1719 202350.0938 174079.4219 145680.0469 188228.5625 156755.125 128812.2266 164151.5 223389.1406 137525.9688 118041.5625 140994.9375 256590.7031 151317.2969 173753.1094 178186.8281 p-Menthane-3,8-diol 0 0 0 0 0 76517 181801 126527 219896 295087 234085 393050 316080 267443 490865 340951 442802 236593 135294 164369 278422 83745 204494 279344 166430 185680 367937 181117 219744 160136 138369.8125 267849.9688 411816.375 185941.5938 142280.4219 138749.25 325760.9063 178744.9688 283386.0313 224649.7656 265877.4375 57096.46875 205428.8906 194006.8594 234155.0781 207985.8438 240026 198043.0625 345160.9688 231819.0938 164309.9375 307073.2188 358019.8125 330261.875 220856.6875 303354.3438 272715.7813 293633.3438 (R)-2-Hydroxyglutarate 0 0 0 0 0 281249 140437 169988 88149 138517 184886 104361 176482 173019 113966 193444 125408 169621 165366 206349 250874 197778 201445 193595 212905 157187 134737 197017 268764 109695 223796.3438 150670.4219 105784.5 121063.2734 138044.7031 167058.5938 208649.2969 51283.83203 97899.96094 133534.4531 94471.02344 287182.6563 368637.2813 371301.2188 383959.9375 206782.0313 275122.375 235856.9844 330212.0625 329002.5 192815.0781 131363.1406 183719.1563 215066.2656 256495.5781 203232.0625 161696.5156 235269.8594 3-Hydroxy-carbofuran 92666 54419 41082 32350 39033 176794 82324 157975 68313 97020 269863 250833 167018 228950 106260 101883 95573 401428 355297 205228 155324 433268 538446 186839 310116 395311 163304 297779 286237 149409 206574.4219 113260.4375 212139.8438 163080.3438 108496.9688 133902.0156 115233.7188 82995.17969 205831.0938 181074.2656 111970.0703 315049.9688 321246.25 329282.4063 342812.3438 340724.1875 353730.75 212684.4219 235313.8125 271017.3438 315695.8438 330354.2813 378538.4063 132904.4375 172473.0156 187373.4375 114198.0313 299372.0938 Galipine 755235 754552 698830 760435 690135 1144211 996477 1082002 770878 924655 1008422 851976 1132353 985576 870152 1012634 930426 804793 751581 859085 995772 1076908 764988 768016 921736 1090683 892077 952882 1006418 1028415 1040843.875 983730.0625 832710.5625 1138719.75 1055104.75 988129.5625 1185454.125 807681 986513.5625 985145.75 1057650.375 4143224.25 1066070.5 981826.25 1018081.938 1126559.625 937820.5625 855438.8125 805836.4375 998885.0625 1066503.625 941385.9375 958840.625 831082.0625 978972.0625 1095184.25 1092456 997706.0625 Phe-Thr 31943 0 22309 33451 26048 3612272 942312 2641929 951905 1219161 2050437 929152 2515591 1800209 1309411 1278147 761696 1003731 837745 1199674 660419 2739564 1473738 1771038 2736464 2258744 1330414 1464577 1007946 912829 991976.875 802792.4375 681535 747274.5 767973.9375 1056324.625 2048463.75 1095635.75 1632871.25 1625471.875 1204976.25 2789953.25 1737419.25 1580399.75 1738670.375 1092434.875 1360288.875 1042271.313 866948 1334477 2318153.25 1993269.75 2001271.625 1381047.25 1744232.25 2137130.75 1912572.375 1247099 4-Coumarate 38286 48686 41569 41194 37972 99668 583179 125887 1011660 312342 226894 365106 204411 231385 268751 165410 540267 875495 585974 924760 717471 107359 263227 483466 356413 169623 477677 275544 187784 109226 91365.03125 241543.7188 528013.9375 797224.625 318035.2188 110666.3516 1922384.75 495346.375 242327.875 373647.9375 179675.125 808721.1875 320265.9063 378410.8438 393158.5 432070.9688 203424.3125 774264.5625 669804.75 439846.5 177100.9688 407598.125 549669.125 636739.25 268587.0625 289698.0313 210209.5781 218281.75 L-Serine 49462 14214 17925 11554 14961 20466 14755 24433 12598 13784 33730 83084 17322 36204 14021 16839 15138 36393 89040 19690 13268 24259 58384 15266 16755 100530 17118 83249 38374 15786 21872.56836 12727.9707 19606.63867 15977.77539 12112.25781 14780.46973 14084.63574 15282.16895 21702.24023 22906.81445 13172.82715 96938.00781 144610.8906 120976.4766 134872.8281 127580.6328 27024.42969 20258.9375 19040.26172 14270.61523 85937.875 36936.26953 39329.73047 14476.41895 18463.36719 17122.35742 17342.87891 94859.55469 Hymenoflorin 0 0 0 0 0 111574 5272364 692413 21073924 11389865 6059918 34920928 6765808 14684183 23803684 4813719 27828194 20573182 16584062 11633640 11045289 747886 11093153 43610748 5091268 3870825 28536704 9787990 4923602 5531430 1321394.5 12263066 35885968 3372025.5 1633646.125 1703488 7724763 34162604 3044177.75 13719698 1943157.875 13726952 9197175 8826249 9162461 8616849 3686567.25 6992834.5 14698719 4560769 1400675.5 8121624 10504210 18797656 3906053.25 7017431.5 4107276 4844674 2-Deoxy-D-ribose 5-phosphate 0 0 0 0 0 267896 195741 193025 110263 255641 416594 250585 268050 359465 293990 360901 248929 480525 410835 425424 513858 737063 766369 850508 757330 759677 771128 806136 751823 195498 308485.25 184528.5625 154140.6406 158936.3594 206170.0938 219926.9688 257038.2188 276209.1563 358819.9688 344333.5938 221501.6875 375088.9375 578952.75 599388.5 581978.8125 467385.375 432553.4375 325580.125 422393.9688 397694.4375 695539.8125 601171.6875 852018.1875 663689.5625 683386.25 471490.0938 625341.375 616694.9375 FA (17:0) 7104 0 12364 9376 0 24845 95904 55593 215693 25932 144386 103147 26203 159051 122793 36991 42677 39272 46472 239794 0 52532 48245 184925 27023 31074 127517 59683 70724 32422 38115.01172 31041.70703 177698.3125 261316.5469 49200.94922 24295.30859 103093.6484 122841.6094 37828.96484 35583.75 49788.76172 209005.9219 115144.125 103606.8906 91459.66406 96895.1875 73699.78906 34082.85156 60109.79688 107112.8828 124403.6875 30677.0625 97122.11719 122618.5 36947.72266 90410.03906 58664.61328 79757.00781 3,4-Dihydroxybenzoate 12261 0 0 12538 9885 64346 119622 30114 109317 118269 80408 55631 69560 47985 200128 68224 66333 251998 271686 213567 77488 64078 84687 299343 134403 151732 75461 166992 158434 84448 49992.17578 173245.7969 517516.9063 186583.1875 36867.20703 57280.46484 356403.8438 220532.1719 63182.79297 132849.4688 68470.14063 498906.0625 232467.3125 224665.4531 203419.4531 132478.6875 81332.17969 275186.4063 306195.4063 97488.92188 75519.47656 255740.2969 239504.2656 187519.8906 170076.5313 225672.9531 55768.70703 180734.0469 O-Acetyl-L-serine 6642 0 0 0 0 528416 332142 332132 185039 459852 672746 353995 469896 512103 364488 493007 319328 1045378 893222 1010130 952120 1311158 1263257 1240452 1161174 1124818 1125691 1136256 1076332 267477 447893.5625 338101.25 236137 283131.4688 418570.375 519042 498815.4688 308535.0313 526771.5625 583527.25 341772.6875 1303970.875 2972359.25 2790617.25 2765086.25 804326.875 946969.5625 672001 888509.0625 884561.0625 1015549.188 997226 1294395.375 1003937.5 1027200.188 610434.3125 789671.9375 906788.4375 6-Acetamido-3-aminohexanoate 0 0 0 0 0 0 0 0 0 74853 82711 0 0 0 0 97330 0 114724 84734 157125 154578 192719 120951 181846 195649 0 66834 135571 158867 0 87941.05469 69310.39063 0 0 59828.30469 0 75711.36719 0 0 64909.45703 0 293505.875 185860.2344 163005.8438 221455.5156 112619.4063 194113.2656 90782.96875 131462.0938 204929.1094 200588.375 133688.0469 211454.7813 139759.5 161502.5 72646.53906 107946.6641 125124.4609 4-[N-γ-L-glutamyl-)-p-(β-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan 0 0 0 0 0 86027 46550 49658 26104 27288 42641 22650 34411 34622 25638 49908 28468 63515 40742 83405 77032 83537 51089 61200 85852 58796 45065 76300 72140 29552 54232.08203 42094.49609 25005.33789 39581.82813 46592.56641 55256.86328 60771.33203 15877.64551 28071.83398 35830.35938 23226.51367 54927.66016 47386.10156 48355.00781 49511.78125 48528.01953 101287.8828 67975.89063 98050.90625 102263.0234 51081.05859 49050.64063 63470.17188 52536.21484 53078.55469 36767.94922 34674.375 50088.10547 (S,S)-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 190009.9375 207913.5625 183592.6406 172089.0313 176732.2969 0 0 0 0 0 0 0 0 0 0 0 0 Deoxyguanidinoproclavaminic acid 0 0 0 0 0 104257 110161 115926 57721 92850 85304 74352 80157 102871 88966 105944 83817 258182 174757 215454 267597 269990 273130 296691 235489 262403 244516 272870 201919 59933 93002.4375 101876.0547 59708.29688 159881.9219 206287.4844 218779.4688 200846.3281 80628.09375 171853.25 132546 108044.9766 287430.75 671651.5 726784.0625 637982.875 195558.4688 296098.3125 252850.9063 312599 258654.8281 173711.625 194560.2031 248526.2969 226243.3906 243315.2656 155457.2813 202495.0469 186453.9688 N2-Succinyl-L-ornithine 0 0 0 0 0 85024 192484 110134 0 151220 139516 260133 134327 196084 290491 133664 252954 335060 320152 277914 120752 66953 198033 264410 84707 78441 225867 124789 96655 118364 123628.1719 166984.2344 301283.2188 94377.86719 104961.2969 107817.1094 167956.5156 158945.5781 90992.51563 248264.2344 121168.8672 254073.5625 164974.5156 152233.0469 185617.9688 172658.8281 135386.9688 230882.3906 127035.0469 101799 71990.36719 136005.4688 155299.4531 209467.3594 142246.4844 138479.0469 127132.7344 126395.6719 Gentisate aldehyde 4546218 2539005 2511538 2678558 2669973 16738389 20853488 17092270 15047241 19614258 19771422 18419600 19266742 19591420 20895684 19539602 20137632 19588192 19469980 19967722 20692174 17329408 18839086 17091152 19934384 17939820 21860702 18989600 19128100 19002790 19295798 19608144 19271084 19124628 19025148 18137172 18606004 12112510 19319862 19932030 19718384 21089540 26449680 25050796 25814400 21127536 19621038 19352750 20665476 18457660 17951042 19436672 18208248 20346964 19627670 19220604 19564116 20125218 Nonate 96057 100871 101937 88199 103345 244669 310441 180916 1204951 215734 277749 443475 142586 161483 293683 152389 261914 509307 549390 962329 333980 191611 341843 465503 209175 229940 239802 272198 147587 101180 125168.1484 171784.4531 296582.125 327961.125 328035.875 137922.7344 632336.8125 719639.6875 278703.2813 326102.2813 245072.5938 1550204.875 643278.8125 618441.75 575196.75 714753.625 214910.1563 416431.4688 337898.3125 329558.6875 270031.4375 271356.375 351320.1563 461026.1563 208310.8438 325732.0938 190195.8906 318401.625 N6-Acetyl-L-lysine 0 0 0 0 0 53174 32521 0 0 0 46833 0 0 36469 0 40385 0 64984 39764 53149 49937 50087 0 0 56120 0 32185 63010 52505 0 98171.64844 30543.95898 0 0 46653.73438 41347.26172 0 0 0 0 0 74016.24219 140378.2031 130996.5547 148746.3906 41101.77344 58486.16797 0 103625.4453 56102.30469 46502.03516 64287.98438 127428.0234 49729.14063 74856.99219 34884.32422 46842.91406 37329.42578 trans-Aconitate 27437 0 0 0 0 0 0 0 26469 0 36103 0 0 32705 38051 87692 33752 170466 113876 173053 181759 363042 304670 378217 278824 541579 946116 566073 446448 0 26524.80469 28681.32227 0 0 18850.86133 0 0 0 0 25198.39844 0 438674.2188 732816.875 745437.6875 799044.1875 142164.3125 74715.76563 49755.13672 137678.7813 102983.0781 84841.64063 82557.92188 233073.3281 211438.6719 250508.5313 61689.01953 222311.75 181614.1406 [FA methyl(11:0)] 10-methyl-undecanoic acid 109435 91957 85717 100368 86927 298561 300909 269805 388845 252615 287575 243488 236601 290466 280851 318979 267479 297165 218683 241053 295192 326589 319391 267852 251638 312549 257050 410843 282426 229145 310323.1563 263105.5938 303431.6563 329796.375 254824.8438 263552.8125 418075.5625 325798.5625 258564.0625 773061.9375 244983.3438 1593676.125 3490758 3604958.5 3606513.75 3705331.75 327812.6875 301788.75 261550.9688 274003.0625 290227.75 387289.6563 310630.0938 380174.0938 418254.6563 378352.9375 334081.5625 324658.6563 (S)-2-Aceto-2-hydroxybutanoate 27241 21073 20316 30367 19659 105782 85510 86707 62272 85784 79473 70013 78139 41222 102285 64439 101286 87573 97110 96702 90112 81124 130103 72549 80054 86711 80972 98591 102385 99846 73055.28125 91713.625 128455.875 94632.48438 82188.36719 94168.71875 70562.75781 45458.10547 92377.875 112853.6094 76626.26563 66017.41406 99758.42188 106407.1875 114512.6094 84147.40625 78850.38281 80602.6875 91025.44531 69859.53125 71102.10156 89567.71094 78789.23438 105891.7109 83046.96875 103001.3672 88522.09375 96577.51563 3-(4-Hydroxyphenyl)lactate 65540 83033 67877 64068 70345 132334 163186 114286 754025 117121 156255 228857 107497 138110 149623 106542 150908 274413 227770 444211 174535 128799 212347 289648 130430 137559 178025 155890 103569 82100 86402.53906 118196.5391 194121.9844 204331.6563 163350.2813 107017.625 313572.4688 344665.9688 150954.1563 176575.7969 139280.1406 979049.1875 301097.125 136928.875 350300.7188 347305.9063 131135.25 222906.4063 241034.8125 145892.5156 135652.9531 157305.5 252764.875 302413.2813 139088.625 195112.0469 121771.2734 168257.4531 Alanyl-Proline 56041 26105 21761 25504 26735 74380 51758 72310 46115 92776 105228 91795 81233 106228 92341 96752 78973 320765 205912 308166 296287 432400 387110 332253 311434 358321 356985 333723 273790 69884 87033.54688 77653.75781 70315.89844 97647.4375 116129.0156 137173.0469 85641.96094 70316.92969 110786.5469 115297.0938 82744.9375 421517.3125 500972.6875 504297.2813 529422 211896.1719 272440.9375 157559.6406 306790.5 234879.2656 216382.9688 207786.6406 345974.4375 251573.3594 251791.8125 121163.4453 200171.4375 190344.4844 Dihydroclavaminic acid 0 0 0 0 0 23583 0 0 0 36206 70069 77159 60442 67661 30537 72644 61262 327448 278477 147235 184864 171564 208867 543531 194843 154196 206740 102606 153653 26893 63721.67578 39140.80859 64001.56641 0 23175.36133 40372.90625 96215.94531 0 60426.12109 60041.34375 52821.07813 294844.7188 170304.8281 130367.3359 170152.1406 138511.3438 100202.6797 105844.5469 179838.0938 122008.6406 138323.2813 115393.2344 150164.5469 216747.9375 132818.5313 93899.5625 136767.1719 118288.7969 Pyrimidine nucleoside 0 0 0 0 0 21477 64411 24545 0 79952 86722 178243 55951 67774 80525 51664 37488 273391 275959 276217 216108 69817 210880 314625 139771 90478 193097 132846 91420 61663 40017.78906 67716.85938 106237.4609 41196.51563 46191.87109 76002.64063 87648.15625 124730.3359 21390.1543 67138.34375 22268.48828 0 89563.64844 108843.9609 97699.21094 96573.19531 169492.75 127728.7734 197025.4063 84304.67188 81197.09375 175899.3438 210731.9688 292074.4375 37285.54688 38533.20703 74523.59375 65067.42969 Clodronate 66571 74176 72178 61635 61187 69216 99151 67005 100520 105182 85566 97082 76810 79568 86728 83112 65426 67323 80093 82574 70989 90690 96749 84691 104399 94851 77824 62842 69520 87438 74764.63281 86998.23438 86633.48438 84667.95313 108798.0547 84241.41406 82440.6875 82285.00781 112666.9297 80654.91406 94331.21094 50958.91797 82885.57813 88448.98438 91756.28906 68151.99219 98890.11719 71239.52344 86157.21094 80737.50781 81168.10938 86944.78906 89512.55469 78098.72656 73348.64063 84667.97656 87564.71875 68095.47656 4-Hydroxybenzaldehyde 0 0 0 0 0 104257 110161 115926 57721 92850 85304 74352 80157 102871 88966 105944 83817 258182 174757 215454 267597 269990 273130 296691 235489 262403 309648 320897 242263 64150 93002.4375 101876.0547 59708.29688 169551.0469 206287.4844 218779.4688 200846.3281 80628.09375 171853.25 132546 108044.9766 282711.3125 615247.0625 627161.75 648800.375 205226.25 296098.3125 252850.9063 312599 258654.8281 173711.625 194560.2031 248526.2969 226243.3906 243315.2656 155457.2813 202495.0469 186453.9688 3-Deoxy-D-manno-octulosonate 0 0 0 0 0 164656 146671 147183 75329 112396 169246 90733 144887 131337 85574 142763 87527 188796 159472 191875 223186 288257 273029 208175 341291 248914 164866 294392 329573 68346 159943.5156 132310.9844 26571.24805 120371.1563 159386.2188 194002.5 217551.75 84738.03125 123978.0156 91050.79688 63789.79688 379970.125 363762.1875 352180.7813 317242.8438 308329.1563 239351.0938 137663.0313 155658.0938 241151.9688 225911.8281 241319.8438 276474.1875 191485.75 268029.0938 147732.6563 205046.1875 244213.125 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline 53912 82051 79058 61052 66398 1958656 808966 1137967 580906 695804 1048295 528517 797207 913435 537034 754780 569060 383632 261373 194289 440900 593297 563808 402148 389241 547018 374412 445211 492921 455621 904980.375 407082.4063 481111.5 554455 609835.4375 648358.1875 1988733.75 625473.25 835247.3125 680952.625 918029.8125 1315944.75 647745.625 585468.25 711710.5 643857.875 363781.8125 356004.4063 317281.2188 379352.5938 426099.5313 300551.25 405666.3438 208602.6406 841304.875 894713.0625 703545.8125 650894.125 Gentisin 0 0 0 0 0 971293 638141 695533 333399 859147 1203484 648077 843211 1097151 794459 1100633 797224 972807 1029044 1017056 1036000 1150878 1081294 1242957 1488715 1030010 953551 1296635 1380611 616365 1026751.813 757197 389123.7813 550590.9375 701454.3125 728302.8125 784137.5 652915.125 977313.125 1007358.25 687407.6875 1237699.5 658459.4375 714272.0625 689888.5625 1110734 1226308.375 943588.5 1139830.5 1239195.875 1556915.125 1477507.625 1726850.25 1598884.75 1587094.375 1234284.125 1416549.5 1438755.375 Lys-Val 0 0 0 0 0 0 132525 28182 931885 39829 55360 188384 86417 39805 105593 22727 199905 371985 463306 250619 166515 0 58995 294229 63541 31046 159231 34616 25617 35555 21438.1582 131360.2344 275462.8438 118569.0938 64609.54688 51946.07422 589495.9375 494999 22152.47266 99642.5625 18303.48438 218745.6094 113002.2656 90417.875 107738.0625 108374.6875 36208.22656 206634.5938 195087.375 56245.89844 26677.88086 101019.2109 55771.6875 169944.2031 26867.29102 29820.24805 25106.7832 20695.30273 N6-Acetyl-N6-hydroxy-L-lysine 0 0 0 0 0 16700 12043 26578 0 56097 68272 50543 28165 84766 57239 69170 30580 154938 97603 131968 155937 236081 222375 209018 167149 218138 270413 246197 177022 16597 36586.85547 30052.32227 17829.38477 14062.26953 37210.04297 43814.03906 39108.80078 29686.36914 99651.22656 66864.4375 47092.57031 656163.0625 1409563.375 1382549.5 1427614.375 122123.7188 99799.5 64661.96484 98805.36719 74490.09375 116202.0469 102665.0156 151069.2031 130419.6797 213316.6875 125401.0391 149098.3594 168710.9375 Ile-Met-Ser 42900 46792 46616 42102 49809 25629 343232 64445 2055941 140153 126569 373082 154879 183761 168765 66132 383803 1262075 1036126 885432 975747 42867 208622 1117564 266463 83844 473752 98827 157605 39662 42994.41406 104748.0781 449160.25 597075.0625 185541.7969 60423.03906 2210701.75 2580324.5 298070.0938 809448.4375 132256.9688 705113.0625 322152.625 360657.9688 361220.3438 390108.6563 98940.67969 700447.5625 856839.3125 451423 96171.73438 260006.125 367400.1875 543726.0625 185060.4688 173645.75 104755.5156 129375.1953 2-Isopropylmaleate 0 0 0 0 0 7760 0 0 0 33954 54615 16328 39093 72001 42609 43304 50834 25585 12867 12943 17076 36591 18071 0 21414 44506 43828 47899 67886 28608 31134.14258 12819.52734 11233.73242 11131.28418 19520.4082 14039.42578 12355.97852 44097.8125 114551.1016 74602.05469 69733.64844 85538.78906 94854.55469 91944.01563 108136.5 61368.90625 20979.58203 13256.23633 15430.15625 21134.61523 40805.84375 35877.96875 43962.26953 27491.95313 110459.2266 100554.9375 62594.26953 108042.4297 (S)-Lactate 17317 0 0 0 0 0 0 0 0 0 98434 47126 0 42820 37186 41838 0 355027 298572 417458 393065 611496 415348 331153 399459 335213 273073 188464 220081 42762 123678.4688 50892.125 57224.36719 34673.90625 52296.20313 54152.86719 50228.75391 0 43441.94141 41431.62891 0 273776.3438 648855.75 715358.625 718300.125 180026.2656 176903.8281 123239.8828 257689.2656 198606.1563 175537.4375 158740 241156.2031 269021.1563 119193.7891 46447.3125 161467.8125 123714.0938 Thymine 5850 0 0 0 0 473985 282193 303873 156919 308294 448769 241837 385105 356718 268854 434464 264451 615522 532661 832611 833705 991247 968924 984962 1025240 784424 629654 876579 951670 256181 448418.0313 258615.7031 175668.3594 248896.9219 315986.3438 397770.4375 467384.3125 196262.3125 270650.6563 319984.5313 258293.0469 461327.1875 1002652.063 946918.3125 917206.0625 591593.375 804090.5625 431516.875 886972.5 553938.4375 742066.5625 664254.25 1048306.875 832333.8125 632616 407067.3125 597079.5 646433.625 Imidazol-4-ylacetate 0 0 0 0 0 178492 28679 0 0 107515 207128 121604 131353 179737 108872 240046 100780 272839 177442 234697 352168 315745 190164 309735 339709 226885 111973 270298 295066 155709 258519.125 149709.6406 103790.4453 0 91729.82813 139056.5156 79655.85938 0 81290.70313 68939.03125 0 382362.0938 260710.4844 205020.4219 183401.9063 168398.25 395573.1563 194718.1563 337766.8438 348177.4375 213256.9531 133655.9531 263702.3438 150009.5313 242383.9844 142364.25 93637.48438 249653.9063 (S)-2-Acetolactate 87149 138586 151507 133337 102428 145516 144384 166491 108127 159930 184593 182842 131195 135638 166210 186062 125286 166717 188672 218591 165173 180886 204666 208042 177131 193365 214538 203772 182108 124816 157099.4063 168916.3906 114787.875 108780.0469 168087.1406 185572.4531 136216.3594 123580.3906 180905.1563 184955.8906 134050.5938 129001.3359 196774.9063 216046.7969 169055.2969 147987.7813 150458.1875 176693.9063 203669.0625 158404.4688 175912.9844 207021.875 219746.3594 167600.8594 176671.1719 195250.2813 192994.5 176057.625 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 0 0 0 0 0 16224 18814 14339 0 26826 42535 20290 19745 42190 28281 33803 24537 46600 58997 52066 65378 85170 79599 96607 75692 73806 80117 78333 68020 11884 31218.74609 12055.83887 0 18475.06836 25585.03516 32768.9375 33100.80078 20098.51563 45850.16797 32594.42969 18926.76758 158229.75 287603.75 234062.0156 314814.5625 52672.75781 44672.23438 39428.19531 56964.82422 54384.98828 69164.63281 64157.54297 85345.79688 71898.05469 80578.44531 56360.15625 62331.26172 72603.07813 Formylpyruvate 0 0 0 0 0 170925 117176 160516 73421 805318 1127253 745819 675478 1227220 794626 1253050 685501 2362683 1735702 1906706 2622606 2861690 3224311 3053668 2939969 3848964 3774517 3946263 3308072 288330 470926.3438 314231.5313 193101.625 410875.125 598059.4375 771852.375 719915.875 581524.25 1307067.25 884658.1875 658009.125 2272789.5 2819233.5 2875264.75 2957620.25 1814007.875 1473713.375 1027761.063 1857948 1537264.5 2619139.5 2507068.5 3067338.75 2666623.75 2903932.25 1625692 2788522.25 2452260.25 Glycyl-leucine 0 0 0 0 0 37977 27123 27511 24221 0 71971 0 19036 29827 22498 21211 16792 23458 27981 53717 0 26819 87681 0 26303 0 18734 46218 22886 19331 24499.53711 17447.82617 25501.67969 72967.27344 24411.69727 30888.98438 36685.64844 0 26185.00195 55612.94531 30428.32617 191183.2969 48456.04688 68186.44531 70416.79688 64555.21875 16330.87891 18701.94336 20995.01367 20258.87695 21855.60352 27310.3457 23853.02539 30434.83203 22858.24609 80163.73438 22345.07617 19863.24023 Sedoheptulose 18922 0 0 11900 19743 30474 48915 62120 49231 33629 55954 42860 24156 31013 82431 56357 52603 88661 47566 72414 44715 45193 33166 55561 28065 31792 29455 28702 35709 33735 49407.32813 21101.40234 68623.46875 28568.75977 49657.28906 18234.96094 91713.50781 34765.69922 28921.29883 54275.26953 29640.37891 177381.0156 74862.34375 78415.9375 97767.38281 91382.34375 72105.30469 0 21167.95117 34483.21875 55628.69922 26774.22461 43486.63281 52038.83984 31100.72656 54110.82422 56316.83203 48874.59375 FA oxo(12:1) 5543 0 0 0 0 939350 496304 522333 270938 323063 421892 147139 387982 312692 187517 494956 262443 323330 298501 496793 474661 651510 404617 580303 568417 529981 373028 529202 823388 251411 541220.4375 368743.4375 202800.5 388600.6563 498230.9063 530934.125 712181.3125 208045.1406 314295.1563 393146.9688 190279.3906 1410162.375 739458.3125 814801.1875 821976.5 494052.9375 615885.1875 580586.6875 636948.8125 734261.6875 523979.625 397148.5625 534134.5 494298.4688 698028.5 537224.5625 461704.7813 600660.0625 PG(30:1) 29547 25322 25996 26622 24299 71712 50809 54301 37873 58174 91122 55150 62621 59575 45061 52304 38431 112813 133954 124229 105434 136484 182036 134997 163089 130712 115864 145439 115041 36664 58046.49219 47203.33594 40533.20703 41583.50391 54679.05469 70299.71875 62927.23828 34480.46875 65958.5 71623.42969 41581.97266 84182.16406 121218.4375 137274.5156 124905.0156 114114.5547 98235.25781 98807.98438 126307.8984 116915.6484 148537.5 128447.0156 188365.4844 120405.4141 91912.96094 81340.33594 80811.11719 110003.6094 2-Acetolactate 185188 206321 190062 185164 231946 261537 731076 258753 2154253 620331 664136 855159 401203 480645 530563 384410 860226 1397045 1199887 2405630 1027504 253639 573333 1567563 552343 464102 807349 641096 408867 200290 242156.125 436224.9063 1141800.75 826348.9375 529297.625 115236.5 1496844.5 2142637.25 511099.8438 812924.625 477960.7188 2743188.75 1395413.125 1364373.375 1494924.625 1759994.875 329464.5938 989467.1875 1123725.5 625469 428140.1875 744837.9375 1016313.938 1105611.875 471273.3438 780432.5 490518.4688 646237.8125 PG(16:1(9Z)/16:1(9Z)) 50587 51864 49921 55357 62780 82263 57333 65347 53645 55609 71731 62736 73137 69571 74976 72265 63133 65771 62502 65252 71380 98875 70264 59782 84949 74572 83964 73085 88855 67285 66069.24219 62071.47266 64837.20313 79677.36719 74892.41406 65287.57422 75865.9375 54610.10547 70219.73438 61421.25391 62317.11328 123028.4844 167515.7344 172986.7188 180866.3125 71529.53125 80000.14063 55179.44141 66767.96094 67338.97656 98720.39063 63582.25781 80312.10938 88431.51563 89374.20313 68248.35156 56751.18359 91348.07031 D-Ribose 5-phosphate 0 0 0 0 0 357596 330348 299286 257011 838977 1045252 768809 746073 945840 674183 750452 530035 1048916 1194009 1198628 1653131 1929254 1990215 1891321 1726048 1329634 2003140 1347632 1020815 423930 567675.25 572208.625 527339.8125 602531.375 523426.7188 733717.875 535908.8125 553143.5 1123790.625 714431.25 513213.125 1490913.75 2265407.5 2152544.75 2233062 1183252.625 1352126.375 1027542.313 1431138.125 1403210.125 1048665.375 1168726.75 1069609.125 1317216.625 1216713 1054636.5 1034697.563 942885.875 alpha-Irone 0 0 0 0 0 34937 46670 27408 39269 30991 58383 0 63848 47453 25301 44833 17482 91204 73829 28468 35781 124623 69522 75170 78711 83416 90690 104808 124640 0 35731.10156 18826.875 0 0 39592.27344 20849.44727 68105.82031 0 56507.39453 57532.86328 0 50013.19531 56738.39844 68709.84375 91621.36719 53858.21094 63531.66406 61500.80469 40552.75 62751.50781 112115.5313 56853.75 91637.48438 64760 105725.0547 62974.66016 70739.27344 90826.28125 Phenylpropanoate 3984 0 0 0 0 472381 350361 315286 188909 501910 691088 417511 547175 633668 410403 649834 425454 873912 720753 948814 1105649 1597970 1539438 1630930 1554553 1307248 1470058 1653331 1602792 301175 472440.3125 353037.6875 215708.3594 341225.2188 410372.9375 518742.6563 584932.0625 410436.125 693612.5625 645113.625 421002.1875 1293893 1948032.875 1871360.125 1971808.25 993129.6875 873087.375 659516.3125 1029480.688 993085.5 1235652.5 1263305.875 1713153.125 1531336.375 1363079.75 800703.8125 1171676.625 1286885.625 L-gamma-glutamyl-L-isoleucine 0 0 0 0 0 94224 60670 63772 39488 101762 150305 78737 88311 130900 110547 125438 73119 147600 130655 146866 196971 262030 277002 265232 245955 246616 220246 270339 268635 34452 111437.0234 65901.15625 48176.69922 66808.82813 74315.53125 95653.50781 112760.8281 76785.90625 134442.7813 112247.9297 98831.35938 1319793.5 254556.0313 240757.7656 260101.3438 164942.7656 146295.1094 144715.2031 163111.3125 178228.3438 223794.0625 202033.8594 250067.8281 212793.0313 248873.0938 170200.1094 206722.5625 228694.2031 [FA (11:0)] undecanoic acid 0 0 0 0 0 172779 117191 247670 150884 219199 156118 355449 335470 196710 182318 144095 152084 85321 215453 248457 355163 123800 326754 274615 203357 287453 78713 181511 168817 212590 147055.6094 137125.4688 233808.4063 142210.7656 99975.25 172787.9844 253975.7031 281315.8125 219789.9063 135392.8125 272093.125 0 0 0 0 119039.7109 136253.5 293228.4063 164618.1406 281095.2813 163499.7656 236024.2344 270497.0938 235884.0625 62309.19141 172693.5781 210930.3438 137498.3438 Ile-Tyr 120452 110664 130353 155634 160820 110996 109152 111473 118874 71440 102064 80395 102245 110792 82587 105933 85949 72166 87677 74174 92869 111696 107677 85171 83504 82535 103432 130473 89154 64499 75354.66406 82738.09375 68874.70313 66269.5 73077.72656 68407.42188 139517.4063 104703.4531 102958.0781 289622.5938 106257.25 1264595.25 1073409.5 975890.9375 974799 1035971.688 137187.625 81691.46875 101678.3281 109385.4297 94561.42188 129445.4531 152396.6719 131725.2656 119803.8672 143935.9219 102530.4922 95788.9375 FA oxo(9:0) oxo-nonanoic acid 16791 0 0 0 0 44781 36239 64278 27571 75335 114205 64677 65471 145667 114378 268125 62293 165868 75277 131791 111028 902022 563350 627245 663188 854337 1179518 1132000 954050 18492 42100.79297 25953.76563 14344.39063 37776.42188 70453.17969 56297.71875 32077.64648 65658.10156 195269.1094 149350.3281 68839.33594 2579541.25 4663778 4580518 4514062 391313.4688 141212.4844 77763.32813 74330.57031 68476.1875 258362.9219 166583.5156 422962.75 276826.8125 740120.5 194394.3438 394336.875 611903.125 FA methyl(12:0) dodecanoic acid 0 0 0 0 0 29338 72969 52876 120710 78371 96168 202579 78570 88699 132889 60354 98655 446553 456207 315211 254759 97338 201587 521982 176722 104356 401089 144532 154769 59244 48747.48828 115270.0313 184017.5625 39162.01172 64422.55078 55811.53516 243076.4375 367793.0938 63114.76172 146044.6875 48745.62109 301523.9063 156679.2188 139366.625 164536.6875 159675.4063 121574.5 182142.3438 278029.875 118136.8203 81472.65625 211790.2344 236954.6563 290898.8438 120626.8672 108310.7813 120415.6563 117943.5234 D-Glutamine 0 0 0 0 0 90876 94147 71019 90641 104514 85855 88327 73411 77144 77147 58594 42890 100637 97612 67290 86583 0 0 35504 0 0 13685 0 0 149963 140829.9688 135599.25 102118.9688 46175.21875 53920.59766 55845.51563 91505.33594 0 0 43531.96484 32055.51953 53669.58594 31133.85156 37471.63672 33218.17969 42892.36719 86084.30469 99062.08594 73965.9375 88690.40625 74951.40625 44134.28125 0 64686.30859 25866.9043 31197.48828 27793.57031 16586.05859 FA oxo(16:0) 28659 0 0 0 0 0 0 0 26469 0 36103 0 0 32705 38051 87692 33752 176375 103802 204089 181759 425719 240081 538585 302464 541579 946116 566073 446448 0 26524.80469 28681.32227 28911.16602 0 28943.7832 0 0 0 0 25198.39844 0 438674.2188 732816.875 745437.6875 799044.1875 142164.3125 74715.76563 49755.13672 137678.7813 102983.0781 84841.64063 82557.92188 233073.3281 211438.6719 235983.0313 71681.23438 330468.6563 212025.8281 L-Valine 0 0 0 0 0 283675 166420 176391 83094 126465 161103 77447 135391 148418 104842 178923 108238 189576 171387 218152 229194 199584 152113 169499 241569 146288 132167 225757 217211 102972 183805.625 137884.7813 91711.90625 114261.1953 153564.6719 167035.2188 248213.8594 74306.95313 90190.96094 128683.5234 84962.45313 244117.2188 332921.1875 298013.0313 316712.7188 178078.1406 243477.1406 193857.2969 282986.125 264016.1563 171157.3125 115714.7031 171500.1563 137366.7969 190887.9219 177771.1406 158830.9844 180662.4844 FA methyl(16:1) 0 0 0 0 0 424625 226110 229358 146599 181767 225024 102099 195278 187790 123830 261817 138622 273545 189982 278470 329107 368219 304974 284423 319267 267016 184792 337146 372206 138640 287508.5625 184065.2813 84011.26563 197683.5156 240579.1719 288624.375 379096.5625 71688.57031 156932.5313 188663.4375 124917.7109 391835.8125 531477.375 502371.9063 510837.7188 276615.7813 386228.0313 327687.3125 364390.8438 405933.8125 263734.375 207015.0781 276786.6875 261496.9844 307077.3438 228403.4531 190195.0313 296812.7813 P-DPD 0 0 0 0 0 411795 205647 182988 133008 137063 240859 92496 175273 192002 97228 175886 119143 228219 161880 162112 294722 330928 236412 214703 238706 268883 205338 338006 378796 75174 267267.5938 146186.5781 89971.88281 151812 189375.2031 252495.3906 352397 0 122534.3359 120688.4688 78662.42188 224806.5938 453449.2188 414750.1875 411362.625 248178.9219 296287.6563 199033.25 230146.8281 302451.375 262935.7813 174697.5156 207975.5625 209401.1094 269576.4063 168651.3594 160578.4531 274191.0938 2S-hydroxy-butanoic acid 0 0 0 0 0 377217 188588 361529 235015 302110 267215 395513 414612 280867 244497 200613 218443 114425 241554 279549 358797 265431 398657 315680 286585 447692 125010 246560 247013 329245 304373.4063 198946.5625 256422.5469 238661.0469 197220.1875 277862.125 324281.0625 365858.9375 324483.9375 198743.6563 356353.7813 0 0 0 0 183855.5313 233000.5781 358668.5313 282035.5625 335464.2188 312496.3438 334321.875 343377.7813 310539.5625 141905.0156 246485.3594 285654.7813 224185.7969 3-(4-Hydroxyphenyl)pyruvate 92341 88115 93914 77206 84838 155320 111045 166826 111821 123138 148412 121816 142009 130410 133390 166180 108015 113461 118235 127704 88947 158049 119276 123636 166268 141237 132950 172926 129234 129343 154334.0938 128866.1484 148663.8281 138274.4844 146682.4375 146942.3281 135580.9063 115486.5391 129886.75 143340.7813 142038.0625 132414.5 142185.8281 126907.8672 165658.1563 179428.5781 136912.5625 134419.2969 193140.5781 151477.8594 159259.8125 170906.4844 149315.5781 104115.2891 154504.9844 117043.5938 138288.6563 174783.9531 3-Methyl-2-oxobutanoic acid 11448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27672 40863 87888 0 0 31964.06445 0 0 0 0 0 0 0 0 0 178350.5469 99048.47656 113480.0781 110775.9609 164409.2031 0 0 0 0 0 32634.57422 0 0 0 0 0 0 N-Undecanoylglycine 5541 0 0 0 0 40020 25505 24328 22104 203482 486461 228011 336687 341958 224015 374786 211281 681999 541293 406565 430116 1194515 1031662 1316692 1170032 949207 1170840 942276 925394 122444 177007.2656 125867.75 131531.0469 111127.4063 168370.2813 188857.1719 348143.9688 332970.8125 404931.125 277655.4375 280683.5625 718103.625 710554.1875 709990.5625 744717.6875 603325.625 462090.375 355561.6563 388049.625 386567.9688 923697.5 659448.25 762592.5 914495.125 943320.375 546735.875 910921.375 705736.375 Azelaic acid 9145 0 0 0 0 0 0 0 0 31248 80411 26612 72839 64897 50884 57679 43029 99657 93406 65202 70869 131113 125032 216969 101253 94508 137713 103527 80384 0 25657.40234 19750.62695 17478.50781 18020.625 42994.83984 40236.78516 71779.375 36901.6875 81765.22656 41245.98438 56969.5625 340722.5938 119716.3828 128549.2969 125035.8828 61211.17969 63905.49219 54337.40625 51260.32031 82320.99219 71152.33594 90296.4375 92619.58594 145901.2656 86018.73438 92227.15625 77494.84375 86235.66406 2-oxobut-3-enanoate 7346 0 0 0 0 223784 196205 208535 227834 407108 559624 487230 492975 514016 283287 511686 312601 486587 424303 451364 407635 752658 480311 466159 542545 634003 477909 502813 477360 391890 400796.0938 331299.8125 303014.75 294643.2813 333156 375317.5 515807.375 326915.5 384560.4688 389170.25 437532.25 658238.875 479404.875 464301.7188 507558.9688 556980.4375 503096.4063 458729.0625 530336.5 455288.7188 535521.625 512455.6563 604650.6875 550830.9375 772853.625 507120.25 647893.875 669248 L-Cladinose 6113 0 0 6392 0 57823 140543 78691 0 100838 62706 0 27506 57853 49699 50073 68479 261313 264876 320730 199247 74330 127403 132457 88296 68073 80532 90523 76539 34463 41081.61719 69374.74219 0 161655.9531 97281.69531 66474.77344 174798.8438 217954.5156 117643.0859 182358.9063 100199.2656 179000.8281 97116.875 130478.1094 63186.78906 69395.80469 133812.25 204123.4688 126378.5938 137075.2813 62252.37891 104944.0391 62649.63281 73356.15625 84206.72656 100644.0703 81516.60156 90647.25 FA methyl(14:0) 19434 13392 12413 15232 12140 57821 38140 33423 26912 33527 40230 23592 37907 56552 34821 47293 47094 39253 28007 37126 36217 40033 37397 41913 43359 49083 47575 66718 62894 26325 42808.73047 33331.08203 31744.71484 30530.47461 41025.89453 34264 39579.69922 25471.12305 31053.1543 42187.78125 37650.47266 64365.99219 161766.3281 172240.2344 124851.5 46973.05078 33527.60156 35957.6875 43316.90234 32845.42969 53324.42578 34835.52344 44054.375 55098.69531 84528.78125 40026.03906 64908.03516 67920.34375 FA hydroxy(8:0) hydroxy-octanoic acid 7343 0 0 0 0 939350 518037 522333 302150 408022 339853 293305 385105 430874 354951 547251 323458 698468 589395 681205 876297 991247 968924 1026095 1077880 784424 629654 939127 951670 309402 541230 368743.4375 231338.3438 388600.6563 498230.9063 530934.125 712181.3125 237371.5 314295.1563 430421.6875 258293.0469 736900.1875 1002652.063 946918.3125 958187.1875 621345 817876.125 665473.5625 917964.125 937209.4375 742066.5625 664254.25 1097661.125 832333.8125 638954.9375 563246 597079.5 662824.75 Pseudouridine 0 0 0 0 0 23741 12653 20872 0 46431 52443 51357 30718 46383 37318 58269 44426 86832 74006 79957 92604 107380 126104 106438 102852 107798 114826 83092 63241 0 14288.9668 24628.61328 0 18291.43359 30150.75 28560.19141 30403.81641 23934.59766 42666.99219 31053.93945 16219.50586 267008.5625 391571.125 378895.4688 393054.0938 69823.34375 71018.30469 46474.15625 71942.96094 61765.03516 79253.02344 62670.70703 126547.1484 75959.07031 71185.76563 31244.8457 47948.21484 53996.90625 4-Hydroxyhexan-3-one 15412 13274 11050 10509 12788 37348 114734 56859 252649 105549 117860 87500 74450 80953 131072 65565 163870 207566 193962 95580 164303 57737 129885 259172 84245 72794 192415 91525 55391 77802 56822.35938 95320.55469 162008.0625 57250.42578 32627.21289 52802.8125 222520.4844 330185.3125 69729.47656 92132.89063 61792.11719 188560.6094 101359.0781 95052.96875 97211.82813 45801.07422 63481.38672 134779.5469 163137.8594 90831.33594 66142.89063 118184.2891 169479.0781 113536.0313 104208.4297 96228.92969 66927.03125 86587.92969 D-Gluconic acid 0 0 0 0 0 0 209213 59854 742431 591133 355535 1454872 417652 571270 922891 259700 919035 1223372 932308 807806 883369 62229 662165 1877604 311234 228211 1396542 612683 271686 467682 134603.1875 809874.4375 2003005.875 248666.0938 142917.6719 120319.3125 458546.4375 1368438.875 145556.7813 535965.6875 100974.8125 799563.5625 409646.375 482993.4063 458619.5625 435528.0313 311676.1875 476383.0938 979270.625 352756.9688 74064.58594 350799.5938 487313.6563 627318.625 138832.4844 246743.5 198281.8438 185615.5781 2-Hydroxy-2,4-pentadienoate 19251 14856 18101 17182 17037 51109 43557 48648 38156 63716 69952 66599 59303 60658 70538 49118 55655 134004 118653 150585 152151 131617 141592 143518 137020 86999 105620 94254 97845 58665 67007.98438 53566.53516 50138.30469 44201.91016 60100.71484 62489.34375 63631.51172 40446.78906 56902.66406 62619.66016 52395.07813 99826.71094 106319.8594 89779.10938 97784.90625 87828.99219 127186.5078 92242.21875 138971.5469 129506.375 121146.8203 105830.2031 155529.6563 131993.0469 80638.77344 62855.76953 55385.48828 82323.75781 NicotinamideN-oxide 0 0 0 0 0 0 431729 38336 1611600 1678649 1003036 4362155 1050746 1917254 2876806 595777 2514358 3091342 1982663 2461687 2005632 170749 2249289 6326354 1406123 788720 5498253 1716474 735836 752747 167054.6094 1471175.5 3706504.75 667691.625 302494.125 348766.9688 1639852.375 3880344.5 461360.25 2376430.5 250532.5781 2024598.125 1335278.75 1392157.75 1415097.375 1284584.625 689329.5 1257701.125 2822866 922977 211025.75 1069561.75 1360085.625 1351247.5 434598.6563 748562.875 487752.0625 613453.8125 Proclavaminic acid 0 0 0 0 0 73218 53514 75552 31752 126003 139582 97550 96758 173008 117769 163883 98649 160498 135677 148821 159681 297333 316477 242605 239933 371204 322314 440068 325767 69529 106384.0234 82002.32031 49132.39844 65852.98438 78979.46875 86384 84583.57813 89720.17969 217392.8125 149648.7813 119539.2188 230949.5469 559743.125 559759.0625 540467.25 188967.7656 209735.125 154061.6875 192962.9063 173967.5938 235822.625 236904.6875 260140.1094 214514.5156 301262.875 203446.6406 223889.4063 290333.75 Homogentisate 34391 48528 52283 39720 46819 117016 883362 190297 2495931 496624 465205 1185850 294466 335813 547998 152256 770798 862712 742620 852499 713295 99406 697115 1842704 354139 195173 680527 281663 138977 264248 136510.75 543455 1758425.25 494187.3125 235791.3281 192689.9375 3095769.5 2011810.25 222009.9531 447049.6875 208689.7813 1946696.5 441784.8125 509733.2813 468757.625 541878.9375 305027.9375 664893.3125 749560.9375 423863.1875 170660.625 341013.375 749861.625 608549.5 281095.125 357612.9688 154162.25 205212.9688 N-Acetylneuraminate 72543 91920 71170 69956 69060 90690 104077 102576 184944 112305 102291 94355 105529 103045 90788 96442 102361 75498 81488 101213 101585 102144 86613 81475 110928 103384 99961 114706 80986 117026 99534.65625 99198.14063 95703.0625 110033.3672 106074.9375 106149.8984 95038.46875 205590.2656 107387.4219 101317.5703 90259.125 74088.98438 110436.1172 94616.61719 100295.0625 92580.26563 122530.9688 88746.90625 78335.375 108877.7734 109425.1484 97827.60156 110372.8359 101415.2344 94331.84375 92426.71094 95104.89063 94136.8125 FA hydroxy(6:0) 0 0 0 0 0 696883 527290 432841 268010 398777 604351 326247 402110 692468 441219 632551 391657 789863 661690 899681 946255 967911 812003 869341 1070477 736264 678565 970428 1012713 314346 694851.625 444464.0938 296456.8125 348231.625 496540.5938 565754.0625 683339.125 235407.6563 359513.4063 589684.3125 258920.3438 881616.3125 2279734.75 2266899.5 2186083.75 715737.3125 977307.5625 739460.6875 1081418.625 926708.375 674216.375 611728.0625 899279.5 828250.4375 949475.375 694845.0625 631738.125 822898.6875 FA (8:1) octenal 27636 34523 37031 25478 34744 80156 65568 53439 246105 80180 123870 104928 58336 48354 68642 46039 74247 103769 97144 179968 61234 52963 130598 261115 49006 80487 89529 67650 53392 22442 26695.50195 46332.02734 108862.9219 61857.95313 74591.42969 20153.03711 90733.46875 297118.3125 86994.42969 53756.17969 65340.60156 418275.2813 181006.0313 174128.125 186905.5938 217496 72642.6875 61644.08203 63510.25 53441.38281 114908.7344 93243.55469 163380.8125 203337.4688 64683.16016 109140.5 74617.38281 102671.9219 [FA trimethyl(13:2)] 10,11-epoxy-3,7,11-trimethyl-2E,6E-tridecadienoic acid 0 0 0 0 0 644623 315363 387719 188028 313031 633525 271119 384112 402020 264053 533158 303314 682489 551352 587661 664669 1087308 797733 892983 988019 867792 803492 1099868 1210233 257849 613055 305863.9688 139401.5469 300248.6563 433966.2188 551988.6875 783427.9375 274989.1875 497554.4688 411188.8125 380416.1563 178566.4063 1285874.25 1098470 1164720 932097 767089.4375 573778.1875 702068.3125 880456.75 886339.75 696659.9375 956791.9375 984951.4375 1016587.688 652295.5 815839.375 914367.4375 FA (8:0) octanoic acid 0 0 0 0 0 73218 53514 76291 32063 126003 139582 97550 102817 173008 117769 163883 98649 149853 135492 148821 159681 297333 316477 242605 239933 371204 322314 440068 325767 69529 106384.0234 80976.11719 49139.53516 65852.98438 78979.46875 86384 81481.25 89720.17969 217392.8125 149648.7813 119539.2188 235573.2813 559743.125 559759.0625 540467.25 188967.7656 209735.125 154061.6875 192962.9063 173967.5938 235822.625 236904.6875 260140.1094 218665.3125 301262.875 203446.6406 223889.4063 290333.75 Phenylacetylglycine 24606 20062 22239 19813 23113 54228 31450 43205 23879 30086 56914 42152 39179 43028 31236 34573 28226 78916 106434 90013 73217 106449 135160 96705 109899 96393 68637 104718 90193 28647 43224.33594 28891.87109 30578.92969 25288.66406 34015.98828 40646.83594 37422.22266 28641.81445 44602.57813 49132.92578 33622.52734 63349.91406 85536.35156 93436.32031 95457.875 84412.8125 54314.34766 58839.05469 78879.11719 70332.66406 107720.1563 85991.14063 126463.8281 75576.22656 62408.42969 50833.42578 60585.69531 74915.64844 N-Acetylglutamine 34692 22078 26569 31369 42329 136467 62432 59061 87727 69790 89530 32276 48545 68524 107216 55783 67603 47728 36255 122742 58897 60090 35775 41601 59015 39621 51644 51906 98894 67859 102827.9922 39302.48438 54934.22266 69153.95313 66570.46094 52879.64063 117781.8438 87153.94531 68972.70313 55713.94141 56556.66406 240159.2188 96516.07813 87635.85938 129183.4141 147834.6875 50575.80078 50273.38281 29857.80469 60016.64453 123040.3203 54300.125 67307.35156 75025.34375 58672.73438 67257.98438 91440.89844 71672.625 Alanyl-Tryptophan 33513 48278 47717 32821 37308 73535 63087 29851 330736 92759 94217 109743 37210 44857 47521 51519 87067 135936 124768 219449 74493 47747 63122 128959 86339 67995 71403 44565 49387 20553 21665.38086 40924.13672 105258.0859 64253.92578 63285.30078 26576.51563 145570.4375 390402.4688 117977.9844 160790.5313 58748 324035.25 121280.1406 128418.5078 137368.5781 154002 35408.55469 95204.17188 108252.7969 61061.29688 85341 102203.8906 174658.5 268680.5 64827.88672 96615.53906 83741.91406 97636.35156 [FA (16:2)] N-hexadecyl-ethanolamine 0 0 0 0 0 0 0 0 0 0 31571 0 0 41648 0 33301 0 65010 35063 50595 56056 85775 60482 57499 88090 113867 72306 87008 101093 0 34411.37891 0 0 26390.19141 27996.60352 28185.85742 41296.875 0 48006.73047 22306.49414 0 63093.00781 196813.1719 182836.3438 174522.9531 85663.71875 64036.6875 33788.75781 73198.51563 52387.03516 89486.82031 49151.98047 113940.9219 47776.22266 71646.0625 38607.63672 43573.23438 65824.5625 Carnosifloside III 18268 15263 16983 25479 23314 143469 687488 338202 1869618 204575 165281 274109 131659 166485 150896 138022 314362 648508 533817 550819 557630 96018 215649 451156 210127 129000 278014 229253 189006 126908 93383.85156 201992.0781 318039.1875 446851.75 237330.5625 89965.0625 947824.875 792345.8125 184722.0625 352552.125 239478.7031 420815.875 205729.3125 225253.375 317807.1563 208618.7969 144572.0469 527338.9375 533386.625 245899.1719 97100.15625 198351.4219 287574.0313 308858.0938 145639.4531 196121.1563 157754.6563 143867.9063 Methyl 2-diazoacetamidohexonate 4858 31198 27760 44816 0 1151884 864031 857474 502923 1972430 2567145 1911547 2010671 2378857 1894425 2244973 1591191 3572630 3367961 3742002 4515618 6070127 6299175 6429052 6194807 6543193 5796241 6524641 6175508 1060604 1729083.875 1215259.125 804241.75 925419.5625 1216718.625 1535184.5 1970350.75 1734426.375 2748066.25 2348331.25 1647522.5 3449489.75 2888822.5 2817234.5 3064584 3372896.5 3111027.25 2553306.25 3720223.75 3436276.25 4570235.5 4706994 6200241 5437139 4930030.5 3355839.75 4936729 4637950 D-Alanyl-D-alanine 6771 0 0 0 0 27403 258948 60183 1420376 128386 50070 114306 39327 112101 74146 48760 273588 897771 1108297 616701 583147 19356 121320 624086 165417 31160 279009 98888 88476 33543 14317.5 58473.37891 322259.125 408922.4063 108705.4688 33449.83984 1619495.75 1837143.375 197071.5469 652106.4375 106805.8125 404554.0938 192685.0156 223532.4844 239880.9219 232282.0469 92030.3125 492255.7188 479925.5938 287991.8125 57544.10938 181783.5625 238188.7969 360551.5313 114819.0391 155442.4219 70277.97656 102673.6406 Uracil 0 0 0 0 0 0 0 0 0 29714 39491 27145 46568 68605 55636 67238 31344 72287 67089 85305 117348 97446 103823 76912 95374 93595 66490 63296 73669 27744 37150.25391 33053.23828 0 21176.79102 46939.82031 71828.28125 61302.49609 24886.4668 90274.48438 53754.37109 33582.55078 56167.18359 138257.3125 122878.9922 144520.2969 60813.01563 78016.6875 57554.62891 93322.52344 86124.57813 56604.76172 79039.0625 87405.67188 77793.83594 73500.38281 67116.55469 70151.36719 58551.32422 Acetyl-maltose 7945872 9117483 8441241 8822458 9224451 0 13331 0 0 0 21621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13709.80469 0 0 0 0 0 0 0 0 0 0 0 5964.83252 9185.421875 0 0 0 0 0 0 0 0 0 0 0 0 0 2-(Acetamidomethylene)succinate 0 0 0 0 0 2044255 1629072 1707714 1063657 1551436 1814660 1482678 1357644 2227792 1246038 1617604 1464297 994258 663532 628619 1063426 1021285 1755514 1033105 976345 874119 1113252 1123428 892454 837248 1332392.625 916950.5 1003316.313 1061571.5 1204498.75 1268645.75 2166047.25 1052747.875 1808790.25 1819783 1348714 2048305.125 1904423.75 1845162.25 1820161.75 1345522.625 700292.1875 816150.5 974064.9375 802260.125 661468.4375 689476.375 916958.125 661642.3125 1690014.25 1605995.25 1374455.625 1520647.5 FA methyl(15:0) tridecanedioic acid 17138 16116 14905 11482 15129 243320 96956 160315 210356 110062 158448 122640 169063 162872 116284 102150 149868 96174 97868 96121 71723 143701 137204 171829 179551 245513 283407 242139 200630 125346 148635.25 125744.6563 100460.2891 114606.2969 134240.8281 126690.3281 222089.9219 376319.5313 141114.1719 124353.2344 148438.7969 83924.59375 291184.9063 235641.1406 205468.7031 229987.7344 178912.7188 151003.8594 174027.3906 178194.7031 137775.6406 155404.1719 228742.8125 121833.5547 264720.4375 178460.6406 159970.8594 116937.3125 Rishitin 72951 63389 60859 57605 65655 204960 140275 98566 681553 138142 186224 375599 111471 126983 188537 87774 185864 419678 264195 312412 73732 87699 152732 286805 34717 240070 394652 234075 632364 89984 109977.5547 142165.0469 345992.5938 323041.5938 158296.0938 175102.6719 133030.3125 402096.625 116452.9141 298451.6875 108797.6172 731534.5 158325.375 187454.1875 165071.5469 348084.6875 135657.5625 56840.30859 192471.0313 285799.3438 118978.0469 298180.9063 139660.0313 519315.1875 216481.1719 116361.8516 626828.125 222775.6406 L-Erythrulose 44240 36976 0 33661 37376 198072 482691 184945 162997 69025 321154 509880 69612 489693 1108120 133557 323222 313059 181571 565654 220306 172422 656893 256342 65585 91078 299120 166154 241235 501171 231835.7969 149922.9063 360008.0313 228586.9375 324546.1875 133917.3906 548457.125 305244.0625 251870.4375 107876.3594 295481.1563 465305.1563 485297.2813 457854.4063 480607.1875 304109.3438 270548.9063 177515.3906 167872.1094 216175.9531 337983.2813 163301.4844 177373.3281 499908.4688 111086.8438 210137.5938 140206.9844 399052.7813 2-Oxoglutaramate 0 0 0 0 0 348406 276617 355278 333430 686455 875369 818705 668577 681152 446226 712235 528791 567946 670655 685160 621082 1030965 766478 680060 896801 865659 645005 851693 789742 547436 592957 623557.8125 468354.7813 483553.7813 541886.3125 664121.3125 662705.8125 509983.5625 664755.4375 625769.8125 663909.3125 936217.25 740856.875 780778.625 762092.5 940782.5625 870913.4375 798021.625 951389.0625 744290.9375 943396.1875 819350.25 984930 746099.25 1101153.75 759577.8125 949428.9375 1024979.125 Phenylalanyl-Threonine 21075 17725 0 13465 26317 57613 242243 57159 88277 62075 95213 547473 41939 181349 696550 42497 194478 308938 137776 439722 160469 72608 299502 321982 20772 30132 126163 61695 58000 187859 85972.51563 67107.96094 225430 104690.5469 100333.5078 46333.1875 232126.6094 159177.4531 72698.57813 89042 101927.5781 266599.7188 200237.5313 160037.0781 147582.2031 126480.6797 131247.3281 52450.875 66759.5 92653.96875 163640.5469 64149.53125 108514.2891 400841.9375 54881.65234 79117.94531 43335.30859 128940.1641 FA (13:2) tridecadienoic acid 55081 72528 52089 59597 75272 58358 296110 80378 1248072 176455 133292 285711 115529 166033 141658 95192 312523 424581 442958 502591 443807 60324 137590 600941 167600 117000 247231 121029 102742 34593 53645.89453 124227.625 373838.1875 345588.4063 127831.3906 47411.33594 993059.6875 1072065.375 203931.9844 468290.5625 136581.5625 475521.375 231975.6406 290165.9688 316125.2813 297858.0313 93365.22656 424966.125 407772.4063 306773 93205.49219 213628.8594 348707.5625 358427.2188 132120.6719 186154.7656 124072.5938 124077.875 (2S)-2-Isopropyl-3-oxosuccinate 34904 24644 26040 43943 45982 106916 44161 32481 113127 25441 79728 67926 27133 76710 95947 74571 53984 211648 164935 147902 111026 92330 72930 80115 47094 37770 75692 32147 97651 30514 61871.57422 56498.70703 81170.35938 52957.80469 61624.63672 63956.00391 164796.1875 136099.2031 88720.22656 77022.53125 71798.78125 344707.375 73486.53906 96630.45313 87457.40625 112050.125 112531.4141 87525.85156 74346.51563 74638.41406 71398.83594 27167.39453 41713.27344 57052.29297 78125.125 62129.07422 42578.35938 70724.86719 (2R,4S)-2,4-Diaminopentanoate 0 0 0 0 0 50517 33122 31837 14631 65835 74313 53268 53523 59928 58747 84669 39316 119290 91072 91382 119347 205383 190799 143604 169325 147881 184065 186070 165025 36161 84991.67969 46431.51563 15813.44531 44783.78906 51887.83984 62659.13672 50568.52344 32936.625 88563.10938 58838.08203 46318.19141 593451.375 1634652 1678642.625 1536988 116704.4688 123502.1641 85025.75 117034.25 112053.3594 171005.0469 140409.0469 191178.4375 163933.8906 207462.75 92950.78906 114878.8359 154565.5469 Serinyl-Serine 44783 69544 52473 49156 46828 194049 139818 159983 200538 101702 200770 159971 127642 129174 104384 83176 124099 157793 124008 156489 158145 128034 229586 102892 156743 151956 103314 97036 149222 80700 112290.4922 81630.67188 83343.89844 216974.4375 228699.75 286502.5938 464953.5313 215632.4375 134352.5313 209897.7344 177133.3281 1252612 487350.0625 396843.4375 419248.5625 388358.3438 272776.9688 318373.3438 223428.4531 192320.7188 154040.8594 164391.7813 194166.4688 106714.6484 132466.5938 170401.0313 94768.60156 154713.0313 Ursodiol 18853 24717 17775 15577 16573 246244 294295 231450 210356 195839 329777 197504 218587 295972 263833 188756 149868 165316 184716 217706 215243 243290 284711 246610 308126 245513 283407 242139 200630 125346 148635.25 125744.6563 100460.2891 114606.2969 134240.8281 126690.3281 222089.9219 110379.7031 240465.0938 246110.5156 148438.7969 160620.9844 69821.82031 69148.50781 205468.7031 90258.9375 178912.7188 151003.8594 174027.3906 178194.7031 221101.5625 279631.9063 306162.4688 300784.25 264720.4375 338096.2813 283903.125 174548.1719 [PR] 2E,6E-farnesol 9530 0 0 0 0 4733864 1006755 1595059 272701 559314 1109495 298560 661778 1437298 934800 2472280 666324 1191249 944800 775977 860811 4004534 1764466 1843572 1514987 3289838 3009196 3395756 4894563 408621 1899952.25 411941.2813 177401.5938 696226.8125 1198002.375 909006 577568.6875 480112.5 1462564.875 1438440.375 1005539.375 20958556 37813620 33618580 31628692 1524815.25 954593.8125 573188.8125 910469 689827.5 2668791.75 1141015.375 1612912.875 1518085.875 11129775 2649038.75 3281109 5039638 2,4-diacetamido-2,4,6-trideoxy-β-L-altropyranose 0 0 0 0 0 0 0 0 0 71111 170138 66654 99587 99717 67961 117103 86605 175525 134276 163738 157940 336143 299082 275330 314843 284782 359846 361701 287950 34363 33040.20313 46040 37886.79688 58470.62891 60420.59766 92086.83594 106123.4531 47952.20313 163226.0469 102846.875 96506.42188 9874.745117 316280.0938 341115.2188 374207.5938 205230.7188 146095.1406 111582.5625 145358.1875 113445.7109 255740.1563 260898.4844 297063.75 302120.1875 263979.9063 192937.6094 286130.4688 239960.8125 penem CGP31608 5299 0 0 0 0 130959 68849 67712 29907 108143 148259 96163 113534 113361 77938 112975 84683 227542 207883 255325 281852 266272 292887 277574 268147 234307 197863 226135 194966 37937 97446.53125 74362.64844 59695.66016 63515.48047 90781.72656 108141.6641 98933.67969 91107.10156 121887.2266 93712.375 79078.54688 178244.3906 167285.5313 188859.6094 182892.7031 177854.125 238674.7344 192492.2969 231166.1875 221365 213978.2656 217689.5781 264864.3125 247036.5469 173773.4844 110610.7969 159116.6094 146735.5 Ile-Val 6426 0 0 0 0 0 6875 0 0 10086 9287 11837 9584 12799 9773 11143 9095 22452 13603 12102 19103 22005 20566 22520 18567 16059 38334 20805 30905 0 9346.939453 7885.424316 0 6795.544922 7273.567383 0 9974.501953 0 11520.81348 8733.737305 10310.64453 68497.49219 108693.5234 106839.3828 96913.76563 12936.30371 11332.77344 11909.3457 18959.07813 13538.89648 15814.32031 20893.08008 19008.35352 20724.65234 17863.19922 11213.45508 16239.33301 17376.36719 Acetoacetate 0 0 0 0 0 78292 55083 71195 25126 73021 87590 36204 45880 83443 61360 87828 69321 129957 159988 164605 191588 186762 193835 224445 161518 156472 171996 191801 176971 34600 82178.52344 51421.04688 25392.375 62873.35547 74165.48438 92493.26563 107424.0781 33467.86328 83747.77344 74118.71875 40555.18359 147758.8438 319314.1875 326982.5 306377.9063 130651.7422 140326.2188 118115.4141 170258.4375 159660.9063 143437.6719 118096.2734 241152.9219 189838.9688 167319.4531 118418.1875 135160.9219 145249.9844 11-O-Demethylpradinone I 0 0 0 0 0 0 30163 0 28858 117692 161110 158577 110690 104456 49161 69561 69205 246016 249251 250517 240935 204328 200287 240726 206610 78824 156137 108964 94999 122488 131299.8906 136695.3438 92483.45313 92894.86719 116342.4219 120126.8516 135715.8438 45015.98438 108262.6641 69494.35156 47370.75781 155691.8438 197538.875 176769.6406 170230.4063 134535.4531 211683.0469 144494.9531 231930.9219 160775.7188 115854.3906 162003.9844 157270.5313 137377.2188 93863.32031 82115.82031 71608.01563 77857.97656 FA hydroxy(9:0) hydroxy-nonanoic acid 13695 0 0 10626 0 29197 148005 24100 130911 31988 67744 280826 19060 115364 308473 40030 124112 215237 191540 206281 75942 47462 205106 279414 31503 24712 78185 61695 50898 95627 64630.85938 54671.15234 217332.5938 60431.52734 63408.07813 45116.50391 146880 159177.4531 38728.99609 89042 67770.35938 229724.7969 111685.1719 121141.6875 92749.41406 75019.48438 79463.4375 39277.47656 48408.71484 60669.63672 106219.3047 33573.62109 74262.125 189287.9844 25703.0918 49259.92969 26762.67188 97087.69531 6-Hydroxymellein 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21071 0 28671 29140 49636 27367 21387 31466 0 44359 32663 27848 0 0 0 0 0 0 0 20867.05273 0 0 0 0 38641.94922 145757.0938 128371.4375 152174.5 17457.39844 25955.45508 0 19624.62305 0 45045.40625 24522.91797 40244.39844 26342.18359 41935.54688 0 0 33832.33203 FA hydroxy (18:2) 35418 42340 28050 42682 40097 42317 87233 68124 53855 84202 83607 79988 84669 109407 104912 63032 80700 71978 71828 73828 65647 81133 105321 70094 96226 93477 81389 79463 109481 39912 39953.53516 82772.82813 62377.61719 107409.9766 80533.17969 78552.28125 68480.28125 87227.23438 86423.40625 79912.13281 77362.91406 33473.25 108286.5547 78353.28906 117017.5313 84194.92969 96793.97656 89355.63281 83466.51563 101220.7344 74419.50781 86587.63281 93115.625 89870.25 101490.25 111997.8281 70021.5625 98081.16406 Suberic acid 0 0 0 0 0 153705 705218 182043 443468 595172 294924 440851 551820 296353 638399 310984 223094 902445 866660 303929 365077 157258 170734 491887 322821 705893 198615 795003 791213 313708 299622.6875 822589.1875 1563335.625 955239.25 159898.4063 113792.9688 1667078.625 953900.625 193078.1406 631234.4375 555178.5625 1485900.375 600822.875 664856.1875 619981.0625 644663.375 71578.375 1013889.563 1245817.125 468188.125 232533.3594 1209655.625 1044327.375 858855.6875 666949.0625 854530.6875 223581.3906 736096.6875 Sulfate 4291 0 0 0 0 26670 211161 80167 396844 278662 188918 219123 196864 294650 145294 154851 297899 281958 406300 259257 316324 105716 175062 320438 242430 85722 186081 193927 175309 73112 86199.03125 171414.8906 360411 320183.75 207992.25 79405.55469 710362.5625 345185.5625 202635.875 346631.8125 186960.2031 141501.9063 192616.6719 208820.5625 198492.4219 171408.8438 96378.48438 374928.1563 454665.6563 274881.2813 122808.8203 239032.0156 313120.9375 397588.5 140952.6719 197793.2969 127576.7109 134817.6094 Pyruvate 340025 384708 356710 402814 301797 502888 448831 447087 393129 486102 449062 486042 462214 504984 434447 463216 488335 474938 465761 469605 472322 501707 457445 502084 452070 441673 467475 420272 442476 471821 482939.6563 481509.9688 511951.2813 525696.375 455152.9063 465128.625 445331.25 419844.4063 516038.0313 472730.0625 487556.0313 503257.4063 487959.1875 540002.75 463158.6563 456944.1875 485285.4688 456092.9688 446831.5938 492904.25 473513.25 472064.2188 463704.5625 443863.5 437585.875 446973.25 493216.9063 453445.1875 Ile-Lys 0 0 0 0 0 0 19819 0 0 0 25319 0 21417 0 0 17418 14780 77087 0 0 24991 0 34369 132868 41360 0 28719 54944 94359 0 0 17782.87891 0 0 46803.88281 0 148501.0313 0 0 48123.30859 0 73279.92188 68930.85938 103238.9375 90334.38281 30355.79297 0 0 18372.29297 39169.03906 24132.98438 26499.67773 91921.94531 40273.64844 85842.53906 23943.03125 32839.82422 56196.35156 FA oxo(14:1) cyclopentanebutanoic acid 0 0 0 0 0 0 30163 0 0 158402 136071 125120 110690 95582 39467 36688 36640 220977 187001 245681 223465 204328 218719 155188 162719 75475 146312 87818 94999 65106 116243.7656 136695.3438 86379.85938 57174.33203 84643.00781 95580.50781 120674.8984 0 102573.8828 37757.71094 42360.80078 155691.8438 163468.5938 160161.0938 163993.3906 113244.8516 156863.25 137231.6875 215360.7656 171035.0938 115854.3906 144982.0469 113035.0781 137377.2188 86890.57031 82115.82031 71608.01563 70372.02344 Phenyllactate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30100 0 109811 58107 194303 197316 187102 128250 220647 154760 209835 166978 172678 147721 0 0 0 0 0 0 0 0 0 0 32307.30078 0 120844.5625 365705.375 318237.9375 298917.4688 93647.73438 59776.83984 0 126668.7031 162794.9063 56923.1875 61634.09375 221031.7188 137646.4063 90684.52344 41680.74219 65890.375 97137.25 N-Acetylornithine 0 0 0 0 0 32585 24198 23447 0 35122 77809 58481 58758 74939 50253 68748 42225 108916 80842 119459 103651 139023 190955 159862 150091 158835 177761 137708 153756 29018 55427.25 45605.41797 23595.49023 28642.10352 50439.49219 77942.79688 78230.0625 25431.71484 80772 74040.30469 47850.57031 61511.12891 125468.625 124097.0547 121154.1953 107200.1953 102450.6953 91132.07813 128367.0859 117389.8594 130335.2891 117345.0313 172475.5469 124490.8125 125105.1953 108263.7109 117695.5859 149769.6875 FA trihydroxy(18:1) 0 0 0 0 0 0 145150 0 982370 110373 73858 541416 77802 108999 233111 50056 229791 617800 863696 264309 282341 0 152004 765176 70595 0 112305 27552 0 31675 0 91930.45313 430698.3438 127219.1797 26315.41406 25013.44336 759406.8125 1233893.125 33716.46094 181813.2031 22254.0957 221846.7031 138340.2813 96729.17969 116852.0469 121607.7188 64902.24219 176112.0938 262822.5313 46896.43359 0 50276.11328 54896.60547 210248.3438 0 30458.0625 0 0 Ala-Ser 0 0 0 0 0 79117 95116 90408 0 101721 101228 38727 79401 129137 131446 108497 124351 42449 0 0 72048 88948 71595 0 68784 67494 82650 87657 92407 75465 77668.16406 67294.14844 48781.18359 108305.8594 69881.82813 70316.78125 69978.45313 0 110927.4922 145634.2813 134875.8906 0 118038.3438 98038.22656 99350.03125 107807.3906 115180.6875 0 113076.2578 59901.48047 53309.78906 94834.24219 67709.36719 74135.11719 109394.8672 140643.3125 145157.8906 97759.44531 Ala-Leu-Val-Ser 0 0 0 0 0 72083 29505 28211 15660 35755 66320 53329 44984 89270 30366 85549 37424 92722 70098 104628 88663 136736 127643 125634 139507 133071 140065 160489 127578 20793 57687.57422 43067.84375 17999.50781 31245.75781 59968.82031 27484.34766 83434.99219 42566.88672 102771.1328 58448.58984 51584.875 102114.2031 111920.8906 92460.48438 95196.17969 84432.10156 70893.4375 65885.21875 85788.1875 85363.15625 93721.33594 108964.8828 133900.9844 133801.2813 127002.1484 90438 113029.1094 105545.3359 Succinate semialdehyde 3809 0 0 0 0 502678 367949 504787 245523 1121653 1407050 1068158 934396 1192182 743264 1137186 565264 2095768 2041204 2563866 2841695 3005614 3142989 2728890 2428884 2889094 2706241 2826409 2648427 481050 788211.125 784660.9375 518106.7188 643909.1875 692351.0625 717267.125 546567.1875 576507.625 1407591.25 885279.625 744843.25 2319025.75 4863415 4998940.5 5200534.5 1724200.375 2063364.125 1680843.25 3070741 2819866 2253330.5 2377476.5 3210845 2613482 2171329.25 1261487 1920971.25 2078672.125 PE(32:2) 25507 27730 21656 21792 19697 3521341 2317294 2207459 1411047 1559091 2524159 784366 2347453 2825157 2057190 3044702 2204569 1285880 942556 704528 1567035 2168307 1281102 1798581 1838531 1972052 2233154 3055373 3748760 1254409 2891732.75 1775923.5 1129091.25 1467157.375 2026581.75 2067963.75 3247570.75 1392196.5 1960927.875 2875450.5 1510785.75 3033856 4665833.5 4642511 4511301.5 2403230.25 2096503.5 2063466.125 1423176.375 2095034 2436051.75 1650641.25 2328773.25 2204390.75 5269359.5 4132868.25 3494571.25 4387417.5 N5-acetyl-N5-hydroxy-L-ornithine 24469 22138 20742 23341 23638 2047131 806421 1638042 194359 736545 1249749 719429 1174663 1055978 631620 974260 580046 2988101 2614884 3041357 3051875 3739377 4414816 3821942 3637412 4211917 4107246 4566338 3653550 307466 521333.375 415079.5313 284038.125 515993.5313 653214.5 995895 967868.125 519336.2188 1766734.875 1114308.625 680789.6875 2309477.25 2908479.75 3018741 3034173 2076168.125 2119369 1538788 2434390 2031178.25 2936490.25 2629115.75 3628385.25 3306059.5 2807186.25 1625951.75 2647572 2718371.25 Val-Val 0 0 0 0 0 14178 5444 6678 0 22853 45653 27208 29144 41222 23010 34732 20405 73219 71723 74439 86889 89809 121708 90101 100640 127802 93808 131678 111944 11809 24753.23242 15103.16309 10981.18457 17310.73047 14772.47559 21210.04688 22563.29688 12938.58691 39392.08984 33960.66797 20788.28906 75730.75781 86679.91406 84468.75 87851.15625 89317.08594 68686.875 51161.63281 87302.21875 82144.82813 115574.3594 71998.84375 115746.0234 90960.59375 73895.98438 45220.40234 70802.67188 90880.03906 2-oxopimelate 4698 0 0 0 0 10843 9938 10253 0 10955 22291 8511 14731 22497 11886 19432 10545 36192 28706 29230 21446 51609 47995 36336 45420 35094 36839 40411 31645 8733 11680.29297 9449.844727 0 8318.944336 16824.375 13302.89355 13849.23242 9513.500977 24309.17969 10937.69238 12539.16016 48431.875 160089.8594 141406.8438 143935.7188 24614.13867 30179.10742 27050.71289 30064.7207 16275.35059 35011.01172 33865.35547 44016.11328 25293.85547 40749.96094 22121.18555 29628.58203 28217.45313 Scytalone 0 0 0 0 0 0 0 0 0 28221 27733 0 51020 34582 128001 24775 0 0 0 0 0 21133 38908 90688 45217 32076 50463 55386 54163 34568 16975.49023 99506.79688 434586.75 0 0 0 160995.7656 0 22109.4375 67335.13281 0 189796.3281 90286.19531 78904.76563 109939.5703 110914.8672 0 68274.57031 197317.75 0 28917.32422 229705.9219 136551.5156 160187.0938 61836.33203 93442.30469 51710.53125 66661.15625 N-hydroxy DAP 73869 80562 80433 63073 71753 244743 161465 113932 738700 208177 380586 938480 111890 163727 307566 109705 285161 272599 381548 313153 181187 162918 396962 478562 116189 133200 256624 221649 116885 99407 126297 149274.6563 259311.625 128737.1563 153769.6094 172395.2031 174062.0938 708784.375 203195.4531 160830.5469 121308.5547 610311 87302.96875 374977.6875 403379.4375 422283.4063 250928.4688 139233.4688 133579.4844 182738.5469 161217.1406 147060.5938 231756.6563 445585.0938 108281.0781 174234.6563 184338.7031 216675.5781 Carbetamide 29565 0 0 31737 23842 38576 85421 32565 54229 29507 70784 98022 21078 82002 192135 21357 79012 76618 32290 97127 30546 32761 105174 88566 24370 0 23450 28393 51379 116996 86305.11719 45174.10938 56170.58203 32079.06836 79799.71875 20131.40039 202510.1094 34740.76563 28324.67969 17954.4707 72263.96094 133498.3906 123808.4609 139486.2344 163018.2969 112012.9688 77494.14844 23810.67383 24012.99023 23412.7793 165216.1719 34336.23828 78413.65625 102292.2188 17560.13867 58182.71094 25596.33203 110927.6797 19-oic-deoxycorticosterone 8930 0 0 10213 0 30022 18723 23241 18289 56619 55052 41696 30755 60158 47077 54919 35197 93871 84464 85114 96229 99714 119746 118851 94317 123808 99898 72804 85368 21880 25401.86328 41238.47656 20947.03516 21527.73047 44822.78906 48946.64063 36762.76563 18862.62695 57474.5625 44279.46484 25819.41797 127439.2188 178012.4219 199848.0781 204446.0156 62146.75391 48827.23828 70134.70313 78317.67969 76229.42969 69510.42188 78265.35938 113630.5078 106145.9844 70174.66406 42648.39063 54435.82422 56242.80078 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 13463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85146 32488 0 0 0 0 0 0 0 48311 0 63535 53948 61296 0 0 0 0 0 0 0 0 0 0 45860.79297 0 51198.44922 126679.6563 139053.6563 141232.25 27118.70898 0 0 0 0 0 0 44519.65625 0 33004.14453 0 53106.26172 77997.52344 Cysteinyl-Proline 0 0 0 0 0 160304 53120 31294 57413 36425 45612 0 52858 33095 18813 48050 45678 104612 72695 57334 82754 79423 69963 66406 90074 75935 77034 87115 125133 24316 58483.58594 39844.21484 16354.4502 38313.03906 55313.18359 78594.10156 112213.4531 0 29134.38086 49066.40625 22814.79883 110657.7813 87380.72656 113225.7578 99651.74219 63248.375 75871.42188 62068.33203 69834.85156 92025.29688 98095.57813 79406.44531 78896.9375 73141.13281 72669.15625 55158.05078 69433.89063 84565.66406 1-O-Methyl-myo-inositol 5857 0 0 9428 10353 93434 135638 69386 142742 95417 114251 74094 70057 42859 107049 62859 129825 104960 106977 78125 67529 54716 54793 109724 73568 37165 144057 71251 51547 68138 59522.86328 48212.62891 72567.07813 55295.33984 63730.02734 51855.83203 0 171132.2813 79404.64844 58362.08984 75353 178206.0625 97738.3125 91506.21875 97870.78125 104290.4297 77069.44531 138997.1406 0 83850.8125 87849.78906 96968.19531 141371.5938 78179.80469 98471.67969 102413.9688 66055.53125 74466.33594 2-Ethylhexyl phthalate 12199 0 0 0 0 0 0 0 0 0 29443 0 0 0 0 27567 0 27163 0 29926 0 0 0 0 0 0 31719 49124 87888 0 0 31964.06445 0 0 0 0 0 0 0 26609.76758 0 152430.8125 112323.9219 116985.7734 110521.4766 133885.1563 0 0 39795.74609 0 0 36735.27734 0 0 0 0 34064.55469 27204.10156 Mannitol 17433 0 0 10235 0 290358 136116 208661 165897 188098 271810 170728 205739 186565 209605 250981 229573 236187 191569 185889 209197 359161 205888 253273 299147 181425 226984 289789 384485 229832 242932.2031 230143.4219 183316.0156 199832.8438 245557.75 242948.2031 209085.8125 0 222977.6719 234605.8281 184481.5469 111912.6953 316777.5313 378328.5313 399637.9375 270656.0938 246868.9688 153461.6094 179607.5781 276656.8125 284885.9375 232303.5469 238878.2656 165023.4063 337604.4063 249010.7813 319781.6875 305165.7188 Arg-Ile-Ile-Trp 0 0 0 0 0 19288 13944 19198 6419 79578 103423 83362 76966 123387 78814 129018 82361 233395 183704 216123 241673 280525 322947 298723 285782 397382 359728 408101 332756 34623 57857.88672 39721.98438 26584.33984 41151.80469 61197.99609 85050.39844 69634.58594 59679.33203 123959.8047 90721.67969 74171.61719 213704.1094 265344.8125 310920.75 280882.9688 182601.8125 146863.5781 101995.5703 189352.0313 155513.7344 245718.3906 227813.5 321416.3125 268526.5938 288234.9063 157630.7188 267314.9375 237689.25 Dicyclohexyl disulfide 0 0 0 0 0 34072 37793 22388 0 0 42083 0 0 25690 0 21866 0 29746 26515 21929 22829 31192 33825 26055 23254 35159 38071 46503 58877 0 21575.13867 14817.08008 0 17998.42383 23918.81836 20317.58008 22004.98438 0 22731.53711 19385.58594 0 67379.05469 152695.1563 142448.6719 163710.8594 38026.93359 21698.73828 19727.36719 32688.83984 28999.21484 30816.36719 23395.05273 26950.04492 29391.9707 52993.40625 22980.59766 21760.12305 49593.80469 Cyclic ADP-ribose 131751 117617 104770 88132 94573 154879 175364 166240 90647 193161 179564 131773 190227 176466 158611 162340 183055 116965 160465 189362 160231 138911 157259 159800 159421 173835 162772 164918 139512 191843 178212.2813 168369.7344 178322.0625 213005.2188 174483.0938 189440.7656 162962.0469 68772.95313 179241.375 162486.4688 169858.6406 104793.9297 204239.9063 235167.3125 199602.5938 162328.7969 163442.5938 176897.4531 160063.9063 170094.8438 150340.3438 179518.5 177455.125 154671.5313 165635.8125 167808.5781 177847.6094 163852 nicotinamide guanine dinucleotide 0 0 0 0 0 26304 279072 109895 254219 344501 234882 340302 266911 317863 221885 198738 352695 366223 401693 457492 498527 122187 294071 350789 340271 102190 218075 227021 221391 118362 102742.9141 198651.3594 425631.6875 361341.5313 258894.6719 113704.1094 544616.375 383405.7188 270383 415528.6563 201880.7813 321093.375 196618.2031 189438.0625 190336.4375 188177.8906 153888.7969 444309.0938 447849.75 328908.875 147513.375 365754.4688 406565.875 365463.0625 184136.8594 231716.5781 190404.9219 199064.25 PG(34:3) 0 0 0 0 0 0 0 0 0 0 58678 0 0 0 0 0 0 75278 45962 72199 98793 97076 79389 109920 122798 109508 67266 100164 137305 0 0 0 0 0 0 30754.05273 34268.94922 0 0 28539.49219 0 240151.4844 118999.2734 111057.0625 122252.1094 68881.03906 64992.8125 30551.04688 97609.46875 81925.83594 78432.4375 115710.8984 84162.125 88752.89844 113243.5781 45631.06641 71772.26563 88854.4375 Phe-Gly 0 0 0 0 0 90341 26930 44541 0 107027 130257 122066 115343 146024 101437 108153 64331 120847 168557 202148 210466 245975 250086 298603 264585 280602 248552 273032 272182 33245 85778.35156 58229.55078 28865.7832 30096.62891 62488.14063 99101.13281 95804.77344 104809 114560.1641 106060.5078 82795.75781 27334.41602 34836.98047 32838.30859 27921.54102 142438.3281 140115.6406 137366.3438 177957.3906 147230.6719 195358.75 245882.5625 329711.9063 248100.625 200193.6406 142654.9844 232982.625 200313.7969 Raffinose 0 0 0 0 0 643354 516896 459235 976136 324938 499719 332303 338338 378951 242464 337634 240764 740927 648115 706680 737243 992501 1044556 1126901 902368 1044509 774223 1210204 928215 187597 442840.0625 298302.5 169400.8438 259610.6406 349207.5 404984.9688 436026.3438 464314.4375 367728.4688 359059 210318.7656 822837.625 872777 831286 942435.8125 372605.9688 653729.75 546032.25 714368.75 664606.625 851597.3125 830050.375 943144.4375 741794.125 919818.0625 540867.875 685310.8125 629319.1875 Met-Val 17914 14411 15413 13544 12610 32679 24872 30033 19633 30152 34376 35307 35395 33897 31532 37023 27493 62028 45794 53484 54594 113585 117197 87200 77379 139192 150479 121377 102013 21526 28229.35938 29958.23828 22038.33008 25121.19922 28631.13477 36638.39453 65719.50781 25798.13281 38349.21484 37035.57422 32080.00977 71045.33594 76440.10938 74840.71875 79988.65625 59492.11719 55718.59375 42598.58203 61122.13281 49813.59766 61685.53125 66253.78906 78398.85938 63311.23828 80186.15625 51402.625 68396.3125 73488.28125 Thr-Ala-Ala 0 0 0 0 0 314498 97749 171512 0 32982 92137 25803 100198 89313 0 86840 39940 27267 0 28149 69664 101942 45177 45027 61326 104666 21693 63919 86510 76789 195194.6719 55423.77344 17922.38477 63406.65625 86627.89063 109254.8047 214755.25 0 0 34653.94141 51138.56641 0 0 0 0 69507.875 156969.125 116926.7813 69459.16406 138566.4531 138703.5469 58077.99609 63722.47266 57144.48828 95156.42188 79504.69531 82222.85156 59954.35938 BPH-674 0 0 0 0 0 80872 0 0 56238 0 19508 0 0 0 24713 0 43487 0 25577 72743 0 66039 0 0 0 0 36601 23220 70948 0 65804.64063 0 42671.62891 0 0 0 0 80527.78906 66968.09375 21946.30469 47488.73438 221293.6406 50556.28125 66834.30469 73652.96875 67694.78906 51283.48438 0 0 0 58066.37109 21702.57813 33728.96094 20365.91016 0 49811.61719 57640.99219 38424.53125 Asp-Asp-Asp-Pro 86940 82045 89604 89376 85504 78575 73109 92471 61850 93801 112802 120606 77790 94432 68550 90776 76379 99448 103354 58053 95950 92169 114584 71981 82850 89740 80746 108840 61021 92717 80545.47656 73489.02344 98093.88281 79203.99219 95251.6875 84424.60156 86473.84375 60061.17969 78807.53906 99784.83594 80302.11719 182929.6406 81650.91406 81078.60156 80568.99219 85658.40625 92577.28906 72460.69531 99478.21875 99357.67969 88235.67188 81615.39844 43273.58203 100644.1641 63986.48438 110869.8516 60633.27344 81801.14844 indole-3-acetyl-valine 0 0 0 0 0 23358 143515 33835 543890 240515 195174 401981 184941 213130 288238 270448 759050 459359 600860 488915 396781 131258 265159 644572 217482 90067 349203 372957 351238 38350 60021.03125 93113.77344 313449 284595.1563 155135.1094 32519.38281 520396.0625 1120004.25 254436.1563 791588.0625 341863.8438 428332.9688 209109.375 237582.25 214012.7031 283737.2813 139935.3125 337749.1563 616030.25 250121.2813 109859.4141 264283.6875 312714.7813 409092.3438 326711.9688 482756.1563 302831.4688 330671.375 Ala-Ala-Ser 19406 0 0 0 0 75830 165122 53581 62446 40128 89535 145775 0 145049 322469 49034 92735 97764 59805 187277 39500 118096 197234 98623 36296 0 112253 89065 90621 152205 82558.15625 48007.27734 124134.2188 86282.8125 104078.7734 37164.85547 164295.8906 110476.4453 39302.46484 47156.77344 94612 124075.7656 122296.8203 134634.2344 129863.9922 106047.6406 92734.69531 47154.85547 46541.80859 112009.6797 116769.4766 45500.75391 50818.15625 158299.1094 63432.04297 66372.75781 39612.37109 154146.0625 trans-Hexadec-2-enoyl-CoA 152634 148055 148035 133307 131520 145173 139594 168809 126846 144667 171269 172672 141237 135795 142797 162143 138504 154244 178899 174829 127647 141733 164473 151899 146532 174313 179450 185597 154278 129244 155496.7969 158209.0625 155247.4375 139653.2969 154512.8438 158859.1563 125768.5781 131029.2109 171216.9531 190260.0625 134860.1719 160533.9844 193008.9219 212138.1406 203184.9688 162617.5469 137730.7969 158291.3125 174152.75 155650.2188 164170.1094 154326.875 173891.0156 132217.0313 150749.7969 169886.8906 143901.875 163100.8438 Ala-Asp-Asp-Gln 6496 0 0 13913 0 144019 109199 95554 73411 84066 88586 43070 84618 124395 82280 92473 62480 60480 37420 32667 72302 130098 100567 45486 74795 103770 112417 100582 86833 45353 125256.5313 58356.58984 68694.05469 87975.03906 77905.86719 72629.51563 103608.9531 92175.92969 122334.8906 102375.4922 107932.4453 115629.7109 72700.49219 78177.4375 79402.27344 99597.91406 104703.8906 92560.84375 62014.83594 42102.55078 85464.36719 88043.53125 89754.73438 93017.94531 170482.5469 150704.8281 107446.3203 140799.375 4-Amino-2-methyl-5-phosphomethylpyrimidine 0 0 0 0 0 299487 181847 160425 139539 126194 139091 107661 129991 131612 95737 157782 117150 206767 183416 215090 263321 242201 158601 213579 251743 185111 120713 225633 274022 85101 200145.5469 138103.2188 90818.59375 128809.9766 180822.0313 174538.75 244187.0156 54042.76563 95920.27344 131507.1406 53779.38672 247137.0156 344197.9375 345080.75 342912.7188 191513.5 284947.3125 228284.8906 287754.6875 294892.8125 199470.875 107617.0313 244846.8906 150159.7344 203605.4844 145069.75 130908.1094 185507.4844 IAA-94 5716 0 0 0 0 25022 55631 26927 0 171671 158575 105547 140545 165059 124524 100641 141120 146651 183957 140751 249555 137140 255108 383642 211638 74503 193608 129901 115483 38131 80263.24219 114161.625 204383.0781 76915.78125 83686.24219 28406.44531 0 100851.0938 124110.6406 165464.3594 138723.1563 171326.9531 128517.9531 125322.0703 135855.0938 121676.0625 39145.36328 185978.7188 105688.0547 100054.3516 89656.03906 221051.6875 218040.1875 235546 118564.7969 175641.1719 156941.2188 123620.1875 Ile-Gly-Met 15323 0 0 0 0 35701 85904 0 0 151704 124982 119769 89282 91579 80807 87607 68228 136130 100033 135146 132895 202862 222321 137201 173220 137884 211333 133850 86461 96764 0 79214.30469 61408.70313 0 66046.9375 69470.71875 62575.59766 0 134788.1719 97999.5625 32546.37695 0 111986.5938 157185.7188 89555.66406 99434.34375 170014.2813 122008.5313 176131.7031 136903.5313 132914 135296.5156 108257.8438 168720.9688 120558.4141 108546.4844 121206.9375 103629.1016 PI(32:3) 258290 186809 148178 133307 131520 154999 139594 172130 126846 144667 201857 281510 170646 205734 155375 162143 138504 220478 296401 181763 127647 170752 235345 151899 162157 260762 179450 226661 169337 156715 170588.7344 158209.0625 181282.625 165686.0156 154512.8438 158859.1563 125768.5781 131662.5938 178327.2813 190260.0625 143089.8438 300866.1875 374848.4688 392878.5313 380004.625 279225.875 187172.4688 174080.2813 177907.4219 163922.3594 243554.7031 194219.5 186707.0469 132217.0313 150749.7969 169886.8906 137622.5625 232563.4844 [PR] 1'-Hydroxy-4-keto-gamma-carotene glucoside/ 1'-OH-4-Keto-gamma-carotene glucoside/ (Carotenoid K-G) 0 0 0 0 0 182055 55110 58994 38776 129800 160065 83401 138702 123020 61511 151222 106451 244263 214810 219711 322156 331056 387978 362394 378631 269678 252276 370895 313904 53741 128719.4922 117763.3906 56121.80859 72189.39063 106915.0469 129064.1094 127065.7344 45221.35156 149661.4688 124450.4688 67934.53125 255158.8594 617179.75 614235.0625 613903.875 194811.5156 299070.9063 204852.5156 324357.9063 307193.1563 278991.0313 254766.0781 372761.0313 334062.3438 239098.7969 141529.7188 132456.8594 222201.2344 Pyridoxal phosphate 0 0 0 0 0 74847 39110 48901 0 93462 110246 174628 65438 86233 132419 105502 139142 99096 203447 255991 132918 87418 138585 109657 74822 92193 134324 125969 107161 62523 68441.6875 85330.27344 63558.58594 58196.12109 62135.66406 26604.72852 80186.57031 104313.7266 65857.21875 158713.3906 114601.3125 208585.2031 103336.8047 99922.11719 104095.5313 89432.8125 104593.2578 120787.3594 75431.77344 95210.92188 115624.3672 85421.72656 103349.3594 193213.3438 168591.3906 112113.3672 138564.0469 158373.1094 Asp-Glu-Glu-Glu 0 0 0 0 0 61828 19090 23557 0 35121 48579 39475 30784 52219 22865 41755 21356 69364 62608 110717 76622 116876 106868 93432 89464 83046 75466 106193 79964 0 29195.93164 24104.66992 0 23334.73633 42479.45703 26033.43164 30980.81641 0 29009.20898 40526.55078 0 81478.125 271168.5625 278936 287708.4063 50314.79297 76930.38281 55137.54297 63363.80078 73993.47656 57490.14063 56659.94531 77445.17969 102342.7344 56202.20313 55484.48047 75977.21094 73895.27344 mercapto-2-propanol 0 0 0 0 0 57253 24123 24476 0 34583 30354 32633 35520 53344 18362 52721 21364 80298 69106 95267 103568 108981 107189 102492 129776 80973 57097 87004 87665 0 71286.69531 18541.31836 27860.95898 49628.67969 54872.07813 25729.57031 36337.96875 0 0 31990.85547 0 81293.75 130866.6875 144160.9531 137158.7969 64705.10547 94852.97656 70344.84375 113113.3203 107567.7344 83270.70313 73612.04688 112614.5078 98403.11719 78475.57031 53600.87109 67049.48438 73398.875 Ala-Lys-Met-Trp 13385 0 0 0 0 28709 24014 24682 15332 60077 66442 36062 44849 60811 26716 60187 42173 102196 73701 107864 113693 131576 125673 142376 134874 112340 46020 95647 94916 25069 48213.13672 43136.95703 22966.46289 25283.32422 45106.75 53820.05859 64323.08984 22564.47461 79856.35156 61039.27734 40263.46484 90458.27344 92630.17188 102070.7109 83662.27344 86889.46094 120097.3594 96533.66406 84517.59375 107286.8828 113469.7969 93987.35938 146480.5938 121393.6172 90968.16406 51044.62109 79120.22656 80914.46094 4-hydroxy-3-indolylmethyl-glucosinolate 12261 0 0 0 0 18653 339669 58366 2337628 360152 257987 1277374 252894 377475 861454 158979 979281 1017113 1278595 633070 772833 59234 442596 1417996 186838 126997 683203 200706 266165 259661 113015.2344 616842.375 1596400.625 502998.0625 171722.0469 364523.4688 1793206.125 2851952 230556.2656 442341.25 72604.0625 918756.3125 727843.4375 730905.3125 752828 672979.625 165787.4688 289270.1875 639769.0625 191734.1875 66036.875 226594.7344 253348.2656 442463.5938 102533.1875 181556.6719 80421.57031 82220.75 20-Trihydroxy-leukotriene-B4 16687 0 0 0 0 167442 128531 146696 91688 123744 120926 90229 113036 152240 98570 134533 110268 83589 77824 98795 95257 161409 149732 99220 134626 148233 96952 142687 125186 155054 144959.8281 126275.6016 84706.15625 144718.1094 142574.1406 142873 90095.89063 72739.375 147948.7188 119407.4375 129145.5391 48347.44922 145984.8125 147025.8906 140884.5781 124061.8516 120472.2656 104203.4453 96472.39063 101738.7188 154222 110008.3438 111255.1719 114097.6016 143418.1875 154047.2656 163141.625 142868.8906 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 0 0 0 0 0 0 0 0 0 0 0 61018 72544 0 0 129254 99067 0 0 46097 36809 0 0 34773 71037 0 0 101411 90668 0 0 56725.27344 54506.67578 0 0 50078.36719 55353.44531 0 0 113658.0469 135479.8438 198610.6094 355732.1875 337484.9063 344883.0625 45611.3125 0 0 63242.625 47453.61328 0 0 64195.19922 64198.03125 0 0 109525.3828 86297.95313 N-arachidonoyl alanine 0 0 0 0 0 463416 365242 283459 150639 169164 301439 114713 252743 261611 172068 299927 185924 378662 251022 284760 335044 468886 357104 344572 422723 462405 344528 434782 488587 168905 362334.4375 220615.875 150606.75 230488.1406 260128.6875 290681 460147.6875 148853 176870.125 193502.9219 163113.1563 285920.5313 494697.8125 491207.25 422116.2813 377713.4688 459935.4063 294482.0938 455653.625 466542.8438 363714.4063 316475.9063 383619.4375 297391.1875 534411.1875 315501.25 279189.4688 407771.25 FA (14:1) tetradecenoic acid 17775 0 0 0 0 170232 107303 154632 68991 122484 120926 90229 121097 152240 98175 165115 91142 83589 77824 98795 95257 191059 149732 99220 134626 148233 96952 142687 158456 128080 197660.4063 115621.1563 84706.15625 124376.7734 153015.7031 142873 103637.2813 72739.375 147948.7188 114624.8359 129145.5391 151101.7188 162024.0156 168135.3906 160314.4219 139112.9844 111988.1875 107700.4453 96472.39063 122005.7969 154222 110008.3438 115846.2031 114097.6016 139885.75 131925.0781 163141.625 130165.6641 Lithocholate3-O-glucuronide 113267 123206 122650 116848 128064 179682 143159 129274 132179 139418 135778 140785 168941 120721 143474 122653 127961 112342 151917 156612 131200 151187 146793 146216 117491 159673 132237 143327 149796 129886 157423.6719 137069.1875 118171.3906 138712.2031 142054.2188 133366.8125 178340.9688 98271 136125.6406 148485.5156 147716.2344 251150.5938 133693.6094 139507.4375 135651.2188 155419.0938 174306.3594 114728.1406 128314.1875 135183.7031 142905.1406 153775.25 128459.0938 124966.5625 139961.0938 123432.2188 137626.2031 165767.8281 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine 0 0 0 0 0 119964 49916 45878 0 0 34071 0 0 39665 0 59727 0 64456 0 39493 46494 82538 51762 48945 78744 113477 52263 83664 101473 0 42420.88281 28333.04102 0 26042.53516 50196.62109 66289.84375 45466.39453 0 0 32812.11328 0 69429.95313 260306.0313 282429.5313 262188.6563 49728.99609 66683.66406 48150.47266 35826.54297 54471.46484 97175.35938 42590.58594 87304.96094 46035.61328 81741.00781 77027.09375 37286.76563 73775.57031 UDP-N-acetyl-D-galactosamine 0 0 0 0 0 528829 199933 217409 123621 100011 164216 87104 194224 112662 51909 204667 103335 150703 122573 154245 211307 284740 171771 204490 282190 231417 162731 232099 388733 123064 284532.2813 144894.9063 68437.97656 190109.3125 289813.1563 318637.7813 425860.5313 43647.41016 100904.7734 118448.9375 82293.63281 522520 232032.0156 252316.8438 281123.9375 204143.7188 212079.2344 171029.2656 179617.0938 271908.2188 250849.0625 176549.8906 219699.0156 201419.0469 296113.875 155444.5469 214295.0313 203756.0938 (1-Ribosylimidazole)-4-acetate 0 0 0 0 0 305989 185920 166175 154452 280531 270037 277804 256385 330647 277522 349046 239311 575526 472821 462528 642142 632362 665692 821272 605465 418724 499597 685971 670331 121727 265809.4375 214618.75 192528.8594 155341.0313 257463.4688 308999.625 294639.3125 123924.3047 226216.3438 308164.5 236369.6875 272256.5625 507576.9688 525132.375 501304.125 466103.5625 659194.375 483065.8125 866743.5625 602644.3125 591491.1875 628077.375 852598.5625 861446.625 478542.7188 368661.9688 439516.5625 565581.9375 FA hydroxy(18:0) 0 0 0 0 0 0 0 187164 198622 150722 42532 168619 92165 150025 153435 18982 263359 0 83408 75055 0 155162 194464 85997 212341 195851 206836 100669 108797 0 97242.04688 0 0 157903.9063 195607.5625 66880.89844 300428.9063 290933 46774.69531 0 228481.6094 278694.9375 110368.8984 125813.8203 128445.2578 150140.8125 0 71320.92188 258295.5156 122696.125 141239.0156 183223.25 179461.1406 199317.8906 120660.9531 0 66488.01563 89969.27344 (S)-ATPA 0 0 0 0 0 85140 54324 73254 23435 0 76675 0 63086 86339 54812 81657 45926 62443 80007 86556 68791 116981 106534 109876 161540 219834 144782 133487 148100 0 79740.42188 21670.23242 0 0 0 58107.09766 87689.77344 0 65003.28125 54555.99219 55055.83984 80570.39844 39751.30859 75989.94531 66235.40625 72867.15625 80402.33594 68556.72656 61322.67969 88906.72656 158275.5469 83642.19531 136367.1406 143306.25 137860.0469 123411.8672 119634.6953 116345.6406 Indolepyruvate 6730 0 0 0 0 147014 59783 85591 24742 115204 127655 98461 144308 139654 94116 138629 74526 221498 208229 219035 225956 299048 344330 315535 302397 249456 297630 280053 268434 42261 98833 81944.88281 33284.05078 85838.27344 87270.51563 111568.0547 127204.3281 107719.8125 157227.75 121429.6016 81178.3125 218639.7969 196207.7188 178101.1719 189931.25 186454.5781 245063.7031 162627.1719 225058.4844 163341.4063 258735.2188 250215.0156 325359.7188 258537.2656 208626.8594 177335.4844 205406.4688 217730.9844 Pyrophosphate 99860 100687 101404 100868 118621 96033 94574 100894 112706 117969 99798 94201 112501 93682 93429 110702 90119 95057 99235 100619 93223 101790 111156 114774 115984 90872 91442 100464 101116 119090 115337.4141 100148.5156 88908.23438 99132.71094 113241.4063 116034.6328 107296.1406 119545.2422 110370.1953 114176.875 100164.2734 106531.1641 127521.6016 114409.3672 117014.2188 108790.3906 103314.5391 97176.85156 101938.0703 108681.3125 97312.15625 107130.1172 108120.6484 93756.53125 95465.39844 109588.3828 134379.1406 91672.77344 Fumarate 77052 36322 19855 29389 0 66010 51396 70737 50206 62779 89709 176152 136001 76461 91126 142225 115205 89974 81766 168070 124893 125098 140386 160497 169558 142741 152276 190399 164568 63107 57723.42578 81018.66406 67675.88281 67079.04688 53185.24609 168276.0625 89006.26563 40004.08594 95075.90625 101901.9531 150410.3281 126254.0781 150081.9531 138525.0938 141150.8438 114339.2188 84161.14844 63952.14453 119291.6172 119967.4297 130951.5938 115492.3438 233625.7813 166194.4375 117646.0938 92617.97656 131080.3906 141295.6719 L-Histidine 4148 0 0 0 0 0 0 0 0 0 31972 18448 11759 44751 15566 7884 7303 152691 109297 31765 25154 80590 208333 48620 61476 293552 132823 315770 135356 0 6519.08252 0 0 10183.07617 0 0 0 0 29336.1543 33561.34375 0 259802.4531 99915.96875 115611.4609 108059.8594 114159.5313 53822.42969 26498.16797 50596.46875 39447.77734 147805.3906 68068.25781 91574.98438 26347.04883 54841.60156 32971.77734 24033.08203 179973.125 Phenylpyruvate 17602 0 0 14554 0 110588 61255 70174 92907 89487 114318 84436 62394 94995 103344 85662 89823 111688 108156 89688 80936 168960 117458 180756 164221 141450 119672 146952 179101 66578 106596.4297 68550.71875 57405.20703 85063.54688 87984.30469 90553.71875 69531.75781 71813.0625 99721.28906 83410.96094 82721.14844 281229.9375 157367.6406 186301.1719 138766.3594 139574.9219 70796.75 110233.0781 116252.5469 109446.6875 121392.2813 110843.5703 122901.2188 125397.7266 104214.2734 111526.0781 87900.85156 142535.1875 N-Acetyl-L-phenylalanine 0 0 0 0 0 80975 77943 82078 52046 241140 337583 219649 192313 249526 196203 306780 197425 697430 540944 741429 673233 857499 989560 874469 820762 776194 906180 986548 735352 115587 162105.6406 177879.6563 104623.6719 214352.3594 277994.375 316674.9688 321284.7813 167590.2188 399345 281058.9375 223475.5469 780525.875 1144223 1120738.375 1083571 568384 682117.1875 471292.1875 749211.9375 609685.9375 722998.875 677968.0625 865568.25 775955.6875 619991.3125 359508.0625 589699.8125 601780.3125 N-Acetyl-L-aspartate 0 0 0 0 0 80975 77943 82078 52046 241140 337583 219649 192313 249526 211831 306780 197425 709345 557618 741429 673233 857499 989560 901201 820762 776194 941963 986548 758071 120377 162105.6406 177879.6563 106849.8906 214352.3594 283779.5 353542.25 321284.7813 175868.2344 399345 298176.0938 243923.8906 769753.75 1122290 1127786.75 1105354.25 553709.5 682117.1875 471292.1875 749211.9375 609685.9375 665100.4375 677968.0625 888633.875 814561.5 619991.3125 359508.0625 589699.8125 601780.3125 N-Acetyl-L-glutamate 5-semialdehyde 0 0 0 0 0 72438 47486 62052 26792 191404 271138 204612 190192 204451 125424 179672 96720 562891 458029 668515 566702 807940 837561 681625 655709 762732 661126 738130 543052 90892 124735.0391 111109.0391 71296.25781 183769.5469 215113.3125 337077 266984.1875 108147.4375 299377.25 205311.9531 158852.9844 471715.0938 894524.875 877530.75 881276.5 422410.9688 521395.7813 376981.7188 723431.625 532873.6875 645338.5625 620221.5 759102.375 612029.5 452473.125 254242.8125 410404.5 406760.1563 Hexanoic acid 0 0 0 0 0 0 169234 0 491981 341898 190699 884785 202717 311190 521195 108172 539128 1697478 1399694 853247 831804 48268 655222 2656411 316469 177902 1072050 285402 138821 239903 57793.30078 410589.375 1423247.5 180407.7031 89359.88281 119578.8047 436868.375 1425465 110031.8672 431372.7188 55778.49219 653163.6875 294742.0313 356648.75 326453.3125 360851.375 289889.2813 513414.5625 1060447.5 295326.75 47511.80469 305087.7188 459126.8125 799181.5625 105290.4375 194248.8906 90285.5 101650.1328 Glycerone phosphate 0 0 0 0 0 67881 44731 57382 25590 178788 233952 188078 166029 177388 125424 179672 91903 463970 407662 604050 537566 768810 754176 586969 623556 762732 606890 723952 512295 77324 108758.8828 106450.6094 67065.53125 164930.4375 199555.2656 300927.75 257904.1094 101076.0234 275139.9375 186429.8281 151196.3438 434359.7813 876659.5 844899.1875 852037.75 382736.5313 507988.8438 352471.8438 651755.6875 503832.9688 589387.4375 598285.6875 759102.375 575859.5625 430341.2188 235769.4531 409456.4688 382716.9688 Glycerophosphoglycerol 0 0 0 0 0 175503 101001 119257 80424 0 82351 0 0 0 0 0 0 100300 0 50334 86758 132095 0 0 88406 0 98188 149042 175730 0 105989.7578 0 0 96068.77344 167184.1563 151121.9844 201143.8125 0 89893.71875 0 63101.26172 126150.5859 109920.4766 132302.9531 129490.3828 105943.5156 129939.8594 113313.8281 91845.76563 124668.6719 134726.3438 0 83265.78906 72083.875 157312.0781 83301.72656 79696.59375 105068.6094 D-Glyceraldehyde 0 0 0 0 0 46652 28904 34868 16780 53189 83171 57390 56891 74530 45672 66856 42781 126268 116866 134233 137590 169214 187691 132058 164281 120871 98338 147403 153212 33246 61839.875 44247.38281 26108.05859 46091.14844 51648.25 61849.4375 66520.83594 42815.75391 78937.90625 67665.64063 46564.78516 110205.25 136341.2188 125644.1094 126671.8594 112015.7734 138875.0156 95516.76563 150672.5313 147711.9688 168378.8281 157231.4844 179735.1875 154435.9063 117996.8516 85393.00781 100693.8516 125114.7188 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 0 0 0 0 0 162569 127710 112712 54490 102543 198027 0 180825 154420 90146 190803 78818 67574 276730 130420 311340 475082 400263 404621 419637 376084 359084 477600 448370 30276 175158.9844 98114.55469 0 121655.8984 141750 163384.7969 191226 108533.8203 165255.2969 176227.3438 79912.65625 312951.2188 406336.5 385123.5313 373761.2188 331135.7188 245219.3438 159414.5 280117.7813 250656.2188 273162.7188 353784.7813 453020.375 264420 347463 169639.4688 223999.2031 287011.1563 Urate 0 0 0 0 0 0 30156 0 0 0 0 0 0 0 0 51559 0 81695 40376 62479 78178 111218 0 54156 59445 0 38683 104242 100642 0 0 0 0 0 0 0 48105.94531 0 0 30941.26172 0 82208.88281 143608.3594 149184.9375 154830.5469 39939.53125 102957.4219 64441.53906 123608.1328 71366.83594 66301.23438 45159.26563 67808.85938 54865.57031 38905.41797 0 0 41629.53516 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6- diaminopimelate 0 0 0 0 0 115283 63014 57854 0 147078 134181 131353 87266 173474 115698 129980 65900 206737 247799 219116 274563 370194 501483 391499 312707 425973 234923 304604 209236 85903 109109.1328 65421.78125 0 70605.63281 79388.01563 128312.6719 89042.13281 129642.7422 164947.4375 91620.79688 78869.35156 0 0 0 0 119327.0156 248950.0781 189117.4531 205669.0938 188137.0781 322336.25 287917.875 320473.7188 304786.9688 221308.4219 159423.5781 206406.125 137004.3906 Pentanoate 0 0 0 0 0 13381 0 7620 0 17665 21883 8129 15977 20585 8605 17101 18080 30003 28994 28287 40002 82144 94304 47635 60280 104059 113604 85304 64547 5264 12647.17969 9059.376953 0 6413.35791 12172.51855 15660.40137 9836.357422 7652.172363 17903.80273 17566.18359 14941.3125 45194.15234 86745.39844 76408.73438 94992.96094 32676.65039 33158.82813 21809.51758 36667.64844 26128.34766 52407.27734 36786.23828 47318.33594 41740.55859 53724.85938 17705.98242 41978.17578 40287.97656 N-Succinyl-L-glutamate 0 0 0 0 0 71021 34921 56739 0 93018 101413 56977 83727 95496 36279 117335 40509 115754 150469 106492 140054 187754 121551 289832 204921 195741 167327 233381 187822 61937 74973.98438 23238.67383 0 30483.375 50456.79688 60745.64063 71440.48438 129128.2656 103744.0156 108545.9219 58255.42188 351940.9063 126253.6641 125851.7109 111434.8984 104687.2188 126334.625 92880.83594 148458.7813 112617.3984 138394.8438 164876.1719 195403.3906 241173.8906 187109.2656 135215.5313 181690.1719 155609.2813 sn-Glycerol 3-phosphate 0 0 0 0 0 0 29215 0 0 0 25253 0 0 0 0 31303 0 18967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43497.55078 112622.8594 112242.6406 112155.2188 25255.87891 29265.5293 0 0 0 0 0 0 0 24397.91016 0 0 25094.1875 L-Aspartate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 831586 416075 682359 723121 78616 278959 670737 327772 187042 456739 173262 84089 0 0 61735.67578 50958.80859 119662.6641 179883.4688 256338.25 274607.8125 0 33122.99609 56507.76563 0 407425.1563 546146.1875 628799 585763.3125 282036.1875 345558.5313 439497.0313 744009.75 538085.625 152425.7813 303253.875 274077.9375 455629.4375 30585.92969 0 0 79777.10938 N-(6-Aminohexanoyl)-6-aminohexanoate 0 0 0 0 0 7560 0 0 0 24604 48673 36599 16479 77169 35905 32871 25813 193522 84797 92818 85049 1859638 1587850 787759 655237 2375377 2966944 2195906 1461451 0 16793.12695 15686.31934 6708.545898 0 0 8776.55957 17178.98828 8265.075195 32910.42188 29580.66406 13823.24023 1015116 895231.4375 956813.5625 952025.5 314961.0313 64591.87891 44925.8125 129828.3438 48604.41016 301084.4063 186449.9531 414650.125 169692.4688 878338.625 150868.1875 444484.2813 549268.5625 Indolelactate 0 0 0 0 0 26925 15277 14312 0 22828 51439 24866 33964 41552 23389 40783 19190 72966 72624 85277 85459 86974 109035 84758 89839 68954 72509 69018 76872 0 35105.23047 21320.55859 0 18496.00781 27950.875 45843.62891 26162.85156 0 52913.03516 35316.26953 0 154832.4844 297858.9375 295613.2188 309659.7813 65689.67188 73794.78125 60355.10938 79512.32813 86204.35156 82291.59375 79784.98438 108426.3047 79452.38281 63465.76563 44745 59354.375 44710.625 Asp-Cys-Cys-Ser 0 0 0 0 0 318697 124561 197560 180346 241328 316201 202530 245042 213099 202177 371151 237026 595830 439700 335541 486985 613438 403530 788123 757962 413770 272701 579463 818171 142722 293627.5938 175620.7969 180815.8906 138778.9844 253943.5781 339265.2188 602071.375 164728.4375 264091.125 246821.375 326999.5 637030.375 610767.1875 650361.25 697205.5625 584542.625 580338.625 409865.2813 542189.0625 743099.625 620723.5625 571229.9375 750956 558555.375 610812.75 372377.3438 409513.3125 638935.4375 Leucyl-Hydroxyproline 0 0 0 0 0 80276 57610 68308 19637 84587 147390 33767 122161 107920 77664 95194 55090 123011 85551 153471 151651 286462 259920 242860 196507 286317 160543 203801 194051 65948 106185.4531 47463.98828 0 82700.42188 84907.875 103703.5391 140218.9375 83562.98438 164393.9219 94528.88281 91790.79688 142037.7031 0 0 0 114923.4453 184977.0156 149780.9219 136509 157272.6719 218160.6563 215868.8281 238956.875 163519.7031 207453.1875 140295.5938 106463.0703 138302.9375 GDP 0 0 0 0 0 32160 0 20752 0 28723 50617 0 53574 69511 22366 48879 20897 59788 87365 88340 82343 106608 137416 119945 122687 138706 70458 108568 113537 0 28922.49609 19226.00195 0 0 52886.81641 53256.73047 47741.05078 0 55959.94531 44546.80469 23106.85352 132671.3125 12725.49707 13849.21289 6505.96875 46347.29297 61325.67969 74079.41406 83152.38281 79553.08594 92215.67969 92081.70313 135329.5 103936.5938 95071.00781 70327.375 80071.02344 67170.46875 NADP+ 0 0 0 0 0 73725 0 0 0 0 42747 0 0 0 0 51155 0 0 0 22770 73164 121191 40263 101522 116046 96556 60813 108998 120111 0 30309.36328 0 0 0 62851.85156 57395.21094 120431.3438 0 0 0 22999.87891 185677.2188 81560.67188 98077.84375 98502.34375 75581.625 97480.36719 0 46411.87109 77490.61719 123066.8203 35861.02734 85887.92969 40346.47266 72226.10156 59152.51172 73045.3125 69493.23438 alpha-D-Galactosyl-N-acetyllactosamine 0 0 0 0 0 0 166768 0 0 376882 205119 681780 243313 444046 508216 178751 534311 246069 270669 259798 249447 33840 387060 438575 161601 195295 451038 298145 132515 203124 70381.07813 305971.1875 423433.3438 140771.4375 62207.72266 74601.52344 186386.3281 569901.3125 104502.8828 304810.4375 79000.74219 266847.8438 0 0 0 196318.1094 115026.7734 239471.3594 256294.3281 126148.3438 67578.125 268574.0313 279678.2188 378654.5938 124483.4375 211344.7031 140436.9375 134632.6875 UDP-2,3-diacetamido-2,3-dideoxy-α-D-glucuronate 0 0 0 0 0 97153 4607560 551250 21184488 6157535 3614926 24777460 3976704 7226187 11985959 1864320 13183484 58835852 45947148 33519446 34144236 1193595 19960268 93144896 8183874 3542308 34198024 9200976 4496364 4380605 960755.125 10046989 35720440 5321105 2112504.25 2874390.75 15640558 65107224 3682916.25 16145576 1424786.875 18885530 13620577 12896052 12783143 12152776 8587445 15704606 40352420 11630397 1719437 11111800 14621921 31192324 3481308.25 5565878.5 2770761.5 4070759.5 Phe-Gly-Pro-Pro 0 0 0 0 0 14126 10147 0 0 13309 29255 0 0 31447 14889 26309 12586 69367 47652 108381 77237 43684 88201 88013 100268 156587 97268 100770 77306 13982 15463.47266 14041.05566 13052.54199 11088.08301 21970.96875 16068.42285 23412.58789 21684.6875 17468.59961 33788.02344 21942.99805 84187.74219 186395.25 206946.4063 196789.1563 70888.09375 65424.30469 34710.26563 63744.07031 63828.64063 58044.40625 36010.84375 97962.39844 61067.13281 38743.46094 30831.75 64534.45703 62409.125 CTP 0 0 0 0 0 24991 1731436 201590 6556130 2846049 1635176 8964973 1576278 2210953 3201293 278461 1837093 16920978 11873398 9394214 8344345 569439 7934710 28875648 3778855 1650191 15282963 4312790 2127872 1898535 416325.9688 4144484.25 12493018 2361942.5 920211.1875 1193879.5 6561282.5 15170610 1627953.625 7481460 631329.8125 7089877 5699350 5588930.5 5313018 4906833.5 3836935 6653544.5 14853408 5245191 780086.125 5094554.5 6425172 13216996 1566919.875 1839669.375 992555.625 1229658.25 ADP 0 0 0 0 0 95371 62670 60608 33192 102496 169696 126681 114879 95657 53810 85555 60414 148844 181971 107126 155986 238724 184410 125222 214325 130781 87555 122122 119331 58004 112931.6172 69739.11719 59099.75781 85717.04688 95190.125 135096.6406 159231.4375 59926.06641 117490.0469 120442.0703 83791.67969 168370.5938 309405.7813 322727.7813 315637.8125 160039.6875 131174.125 99159.57031 125554.5 101840.8125 123871.4766 110955.1953 163362.5313 112972.6328 119474.3984 91075.375 94567.24219 125471.5078 GTP 77830 99711 87427 80451 87378 114690 281499 151694 461160 245163 177743 348262 205909 242667 429507 165563 253760 237004 419383 286105 241918 127522 291988 378416 193690 207051 301227 209337 165253 538890 148798.8906 270928.9063 416290.625 220868.0625 167974.8594 467942.625 1155657.125 671062 225685.0938 245006.3125 165344.2031 420885.5313 200757.4844 209437.3906 229759.9844 256226.6406 593263.1875 265554.5313 296032.375 229534.5 136531.5781 258530.875 254201.2656 300797.625 147953.7031 185136.5625 180110.9375 162705.6719 CDP 40445 17901 14489 14309 12382 711892 481216 487707 226032 472581 660394 227396 418719 543607 432893 738394 405865 623063 423667 598307 486591 1049987 580605 411552 846038 870906 708423 791534 900651 447627 697214.75 345353.4063 222429.4688 598302.75 734021.6875 726032.375 479899.125 208045.7813 712560.8125 578195.9375 514858.4688 841581.9375 1244866.125 1253957.125 1263747.875 754488.875 926685.75 582470.75 520057.0938 675681.4375 1085309.5 670372.5 662955.375 518021.4688 1120150.875 739265.5 770103.3125 893802.875 FAD 0 0 0 0 0 0 0 0 0 23218 7725 0 5815 13985 21712 25692 14519 19402 0 16278 26587 226761 82070 98982 72675 35359 262027 59367 80108 0 6364.74707 0 0 0 0 0 0 6403.710938 12981.26465 0 5620.991699 33888.42969 0 0 0 0 10329.56738 7795.225586 6297.971191 0 18926.72461 24425.93945 33634.98828 44415.10547 122506.5313 47225.13281 132328.7031 21553.53516 GMP 0 0 0 0 0 76150 100547 69005 106677 95437 118143 215235 119774 112170 131819 70341 128502 488376 352024 377796 408286 90484 179419 491776 188717 95848 294278 157298 113259 102467 66679.04688 155008.25 254524.9219 136379.9063 80104.63281 108785.3359 381146.375 205961.4688 59312.25 168131.3906 53604.99219 305912.7188 172098.2031 186884.2188 157898.9844 164585.5313 198331.0938 226809.7656 463961.5625 244151.2813 80066.9375 139562.8594 205959.875 343791.4375 75658.07813 108269.1563 83488.26563 119444.2344 LysoPE(18:1) 0 0 0 0 0 345989 202753 251563 142610 329051 394527 271035 310568 410813 290870 503973 264798 481507 339856 426367 563955 835954 690278 892675 867880 734673 456090 1167913 935910 164433 343672.5625 205227.7188 154916.1563 235579.8125 364274.8125 455988.5 475813.8438 166383.8125 340382.875 381645.25 411410.4063 823210.125 1031703.938 916474.25 1036984.938 760577.25 903944.8125 565125.5 837047.8125 994636.25 1050846.625 655294.4375 921211.0625 858629 877359.4375 431254.5938 674697.4375 848747.75 CMP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46398.39453 148285.2969 153492.6406 133990.5625 0 0 0 0 0 0 0 0 0 15105.04688 0 0 0 ATP 0 0 0 0 0 29757 194433 71532 390838 224619 164163 267200 164446 182319 230302 122140 395514 371859 417730 263323 274087 49204 194092 0 112434 51851 176771 132539 76457 100961 88867.51563 283800 404958.3438 163349.4531 101450.7422 37292.75391 278100.2813 0 83601.28906 231926.0625 92301.13281 209844.2031 95469.32031 90860.375 106767.4531 126492.7031 88999.53125 209164.5156 253868.8281 138125.7344 28825.45703 130626.7969 136945.0469 266022.2813 94603.85938 115555.0078 72807.28125 85464.64844 Ala-Val-Asp-Ser 0 0 0 0 0 60218 757640 167873 1917867 118894 79778 239462 93146 140583 0 78922 223153 1304232 1166096 1355851 1024602 68508 150092 382485 187402 76736 210792 143956 120057 0 0 139172.7344 334541.25 1510206.375 548216.75 153187.0938 2580102.25 998765 196011.8125 424342.75 148150.4531 674085.5 338320.8438 294751.25 244329.6563 389035.7188 170575.6406 935971.75 532643.5625 477096.6875 85031.89063 265000.7813 244091.8281 285369.8125 142202.5469 168820.2813 119171.1406 151887.5625 Valyl-Phenylalanine 0 0 0 0 0 90545 52261 0 0 127265 258031 93183 149877 153197 88989 174835 83469 196859 128359 194560 328433 285882 145757 201903 356856 152417 86629 196399 273599 110373 242369.8594 144138.5156 74973.16406 36411.34766 80278.86719 117911.3203 172495.7969 0 57816.625 76346.79688 44461.75781 1281679.25 325004.0625 395870 374757.5625 282320.3438 344980.5313 208554.8281 257058.0156 362778.0313 173384.875 137894.6875 300733.7188 159109.6094 181015.5469 127927.7813 150651.4531 185074.6406 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 0 0 0 0 0 24105 25331 27770 12936 6057 11632 21052 6182 14058 0 6533 0 60373 74717 90874 84771 98549 125850 76811 64556 69112 45199 53769 27170 0 0 0 0 26261.30859 33294.92969 44317.01953 39605.75391 12532.4707 43693.98828 26040.77734 23825.65234 63776.32031 89695.15625 95388.39063 96008.13281 63086.31641 71564.60156 60501.91797 99052.00781 75413.15625 78843.14844 70382.67969 87387.90625 70465.46875 51553.19922 26602.40039 27423.42578 48863.55469 UTP 0 0 0 0 0 144139 99143 144683 69693 145159 190608 170198 142169 170861 112226 163676 77844 500668 501794 736648 764443 822848 990553 797742 734202 732425 669552 673281 536964 69765 97995.49219 110879.0703 71200.38281 173005.2969 269710.25 335582.4375 304406.4688 113590.6172 258236.1094 203459.4688 154058.4844 372466.6563 438489.25 419907.75 441513.9063 391827.8125 591775.1875 468711.2188 759152.5 535110.3125 570477.1875 538536.9375 771663.0625 638325.375 390961.9688 243870.1406 396202.0938 330123.375 IMP 0 0 0 0 0 15969 9544 11528 0 40134 90463 42819 50633 52370 49880 92202 41431 126022 87969 107714 107809 379542 217324 246532 258032 555149 570719 803201 775829 14247 58094.96094 32171.17188 31783.15039 26219.38477 48711.57031 41781.47656 27091.88867 38004.46484 56545 74307.4375 49752.85938 1066673 1647405.5 1576447.125 1609575.125 195833.2344 142598.8906 63732.12109 103678.8203 93055.27344 297933.2188 261735.3281 234728.7656 217764.1563 418445.0625 108035.8828 324900.875 299032.7188 Apigenin 0 0 0 0 0 569438 382852 584185 233983 547471 752364 519108 465979 630421 499093 665943 343265 2559797 1995910 2945052 2578821 3542031 3653102 2907383 2796078 2822492 2914194 2784006 2104492 283522 395707.6875 395884.8125 214750.6875 788437.6875 1066799.375 1401935.5 1161693.5 416702 909250 755286.75 576245.0625 2215465.75 5052446 5115265 5070560 1712213.625 2594064.75 1895618.5 2856427.75 2132999.75 2354908.5 2097616.25 2728674.25 2392811 1913462.25 870436.8125 1529707.75 1443235.625 Tetraacetylethylenediamine 0 0 0 0 0 179018 103994 109727 48288 162481 279917 137647 154595 228900 147454 271298 123188 347704 252827 299604 391263 765254 593442 493088 627204 442291 696946 589243 604619 85797 201155.5938 121884.4531 64985.74219 119000.9219 153289.9531 177533.6406 153020.5781 99238.99219 218632.5156 242180.5 150737.5313 2598811.5 5267704.5 5267364 5164973.5 430092.2813 380247.4688 240244.7031 378133.25 350774.9688 513156.0313 455948.5625 584991.9375 488326.2813 806194.125 315486.3125 398614.2188 583073.4375 sn-glycero-3-Phosphoethanolamine 6711 0 0 0 0 73724 1222223 397043 5356903 239084 220804 369991 179102 251216 204398 237262 619940 910522 1265086 874998 1494061 80672 246965 977995 357897 102361 329762 317824 250357 87638 73203.70313 243934.3281 624992.375 472950.8125 283665.8438 100454.2813 1277894.25 932273.6875 240286.6719 772587.875 274142.7188 629781.3125 365772.0938 335614.4688 353027.5313 412771.5938 137628.9688 556055.875 740908.75 354979.7813 77262.20313 224188.7813 500487.6875 458309.9375 214286.8125 289301.1563 214897.4219 209624.8906 Glu-Thr 5834 0 0 0 0 2450838 1424044 1445071 1254382 2455511 4159898 1770883 2724325 3345348 2200087 3352742 1840048 5467402 4289659 5110532 5880804 9621778 7473768 10079542 9381926 7599462 7697448 8955778 8900906 1482889 2726874.25 1679561.625 1079728.625 1637694.625 2225192 2820207 4042511 2401822 3718685.5 2864442.75 2243779.75 17503274 8043584.5 7539364 7797330.5 6204230 5230866 4100321.75 6188566 6007370 7248256 6035541.5 8877172 7631359 8370091 4909834 5909749 6907401.5 gamma-L-Glutamyl-L-cysteine 0 0 0 0 0 611840 446430 440578 266543 369342 419331 307802 401729 617836 300779 355530 286067 263718 158130 170619 248379 277830 343259 299330 272880 204267 217669 220819 200640 243609 353715.9688 197135.2344 229032.8438 268486.4375 284990.6875 264025.0938 662073.3125 314080.875 428466.0938 423649.0625 296143.5313 1462528.375 316079.4063 367901.375 354570.3438 296188.0938 171403.5938 243096.2188 213660.7813 197294.9531 194561.6563 183715.6563 273552.75 184287.5469 347176.4375 416632.0313 263054.375 292967.4375 Ile-Ala 19134 0 0 17765 18092 174603 62044 130732 196132 170952 488836 350517 308630 169921 161307 312823 163488 1066422 930297 944125 1064624 1383840 745023 1528380 1278033 987715 818362 803602 860557 131397 185713.9531 205439.3906 210177.2344 150805.6719 220256.5156 470327.6875 687548.0625 139166.625 305369.6563 211750.625 247201.4844 2553442.5 749497.9375 767685.6875 847992.9375 886714.6875 793362.5 466648.7188 1083146 1082299.875 842164.75 646667.1875 945862.6875 706306.5 620782.9375 303794.5625 650204.375 578812.25 UDP 0 0 0 0 0 33084 27784 21963 18900 31729 50607 17915 17685 46172 21562 36615 16290 266175 201678 238360 191233 332944 516234 347204 289176 450104 381817 481646 284854 12415 15527.21484 12693.37793 0 22589.36133 32905.58984 59646.57422 36611.49609 22103.37695 81664.28906 40891.08594 21997.91211 291346.5 1109490.25 1198680.5 1141993.25 118717.9297 138387.8906 73916.51563 140945.1719 100709.6406 270019.3438 172437.4531 281718.9063 226242.5781 176860.4531 78623.57031 154370.7969 189091.8281 FA (18:1) 31084 23257 21324 22300 20761 168247 70373 102821 48155 117713 197434 139982 148760 194926 115796 193936 138211 333403 266628 206905 323818 415934 592208 303444 337514 695938 525902 913509 683039 77613 154407.6094 97978.83594 67086.28906 102435.1797 115917.3906 137029.6406 129610.1719 80878.95313 248628.0469 267808.5313 149569.1094 457448.3125 451467.0313 443033.375 450254.0625 357586.75 234772.125 146761.4688 244178.0938 282607.3438 426960.1563 267755.3438 406946.3438 275641.9375 458623.2813 358070.375 464478.625 661670.125 3-Phospho-D-glycerate 0 0 0 0 0 536906 403506 350054 246861 796010 1165776 851115 880930 1036893 774407 1092652 718634 1933139 1851463 1820204 1986880 2729957 2511861 3001873 2793284 2039800 3020569 2802910 2857514 381487 720399.5 624887.75 396606.9375 399402.4375 542950.125 639742.1875 820175.5 585764.1875 879282.875 994597.25 621779.1875 9270165 15647260 15963563 16297221 1730084.875 1620848.625 1172888.625 1773691.125 1487232.375 2160447.75 1909480.25 2596376.25 2327486.75 3035612 1463569.75 2023340.25 2339115 dADP 54010 86793 79058 61052 66398 1488017 1134684 1019039 964461 817244 944394 816592 750320 1104981 698051 723841 724968 497155 385245 323774 552926 524514 828476 709804 491971 460477 533573 565617 393080 495119 831193.25 483040.5 794315.75 583615.5625 599721.4375 619390.0625 1246316.5 983801.5 821768.6875 840682.25 613094.3125 2412506.5 632702 644132.375 686800.75 650896.0625 372592.125 466771.3125 460075.125 387558.9375 406996.9063 356870.625 458724.25 321380.75 831790.5 871990.375 615747.75 693574.75 Subaphyllin 45707 54430 48469 45512 62278 123884 78076 75562 160925 62562 98356 135438 73418 94893 194983 70127 85086 121820 105370 323776 50946 80156 93615 116601 59991 85770 115672 82308 74995 96591 92170.02344 69421.60938 112949.8906 100032.0625 69756.03125 86629.92188 85345.10156 109587.3984 86452.42188 75038.80469 66277.19531 407593.75 124479.4922 150867.0156 140163 158107.7344 88365.77344 81588.32031 45029.76563 76055.04688 121510.2813 104124.8984 88473.16406 156142.3906 68477.42969 70677.38281 118469.0078 84100.46094 L-Glutamate 0 0 0 0 0 32553 21604 0 0 87347 107973 135711 54947 66794 64655 92514 27720 480736 548829 463618 414475 323741 311277 882205 345978 251255 441544 273752 226260 24294 67485.46875 70240.40625 85105.74219 0 56270.66406 117241.8203 142991.0625 46273.09375 58750.25391 69516.51563 65534.52344 320273.4688 217533.7969 267759 230634.3906 90595.50781 244917.0781 187351.625 625331.3125 338887.8125 163882.3281 195485.0469 369413.125 303143.5 197870.9063 92794.1875 163451.1563 141382.4219 LL-2,6-Diaminoheptanedioate 4117 0 0 0 0 20745 9293 10338 0 19393 23690 11644 11783 25337 17934 29844 9538 74951 57742 94297 73402 194275 148473 152316 117173 182437 183942 216251 161649 8450 19019.47852 11063.75 10122.89355 25946.78711 41364.07031 44936.10547 41110.29297 20395.79883 30945.3125 42785.0625 25522.44531 314470.2813 802974.375 714178.6875 702368 67534.59375 88422.96094 61154.8125 96291.23438 77838.78125 88877.74219 82708.10938 107763.9219 104370.1406 115043.3672 45707.26953 73030.21094 77044.57031 [FA trimethyl(13:2)] tridecadienoic acid 5967 0 0 0 0 77691 132047 88998 57296 106937 164826 120459 139273 138558 131610 143923 109793 156457 197005 205748 188495 156931 251550 282620 250173 262716 458361 305738 308936 75698 95633.98438 119317.6719 93001.39063 89642.69531 89327.85938 72937.38281 210908.9063 106829.7188 111300.8906 226504.1406 62790.93359 527698.75 159601.3125 173282.7969 185881.3125 179113.3438 106925.6641 158528.3125 180611.1406 182086.5313 201737.1094 240508.6563 382220.6563 311679.9063 210347.875 188849.3125 288138.375 205451.4375 Phosphoenolpyruvate 39447 49994 48140 34140 46828 180486 180300 130280 305713 151966 169975 159971 91319 129174 101904 71121 119661 235662 262384 247545 159056 155639 229586 291884 154009 151956 193988 164238 109029 93546 94173.76563 73360.10938 118178.5938 195357.1094 201219.5 203780.1563 374185.5 215632.4375 118458.6563 290113.7813 138421.1875 1252612 487350.0625 396843.4375 419248.5625 376552.6563 272776.9688 318373.3438 223428.4531 192320.7188 114034.375 132420.5625 151332.5938 183521.6875 98824.23438 141606.375 95246.21875 131465.1719 d-biotin d-sulfoxide 0 0 0 0 0 17117 15477 21289 4563 49780 52192 31515 37302 61833 42164 57459 42086 28471 22737 26651 32605 57616 48449 41323 38909 62476 63879 78549 81228 31767 58626.67188 38999.27344 24688.16602 20065.45898 18585.85742 16684.66797 25522.85352 34945.01563 73597.35938 54201.75 50286.01563 71056.3125 186112.9063 195140.7344 189608.5781 51830.59766 58230.63672 47536.24219 46151.49219 45405.99609 67733.60156 68020.60938 61275.81641 53653.09375 124880.5469 76999.42188 81431.39844 92514.35938 4-Oxoproline 15367 0 0 0 0 279564 359333 242710 192712 209262 262275 262261 228715 352756 222368 206505 205129 890358 910519 1046809 797425 517442 645356 479781 570039 353523 449193 385461 291468 302709 303872.625 360243.875 286477.4375 510588.2188 727366.8125 584503.3125 932200.25 216407.5156 415380.7813 440542.2813 243887.7188 770195 3597385.75 3445695.5 3425262.75 517823.875 795932.6875 724400.0625 843776.6875 631766.75 388252.75 435276.9688 459853.0313 541167.25 433923.7188 300427.9375 277206.0313 473570.8125 FA (18:3) 704057 334188 266196 219357 253180 501358 316300 470305 274589 337699 688544 917470 513420 655971 364366 380412 331272 651701 1346107 489631 389223 625020 1001919 542785 622864 1557048 530871 1120865 780907 366629 452854.8125 347658.9688 469375.375 364577.5313 346285.1875 348726.0313 364095.75 295763.375 508923.9063 542969.6875 343560.1875 1648524.375 2430681.5 2476088 2484973.75 1901875.875 614247.6875 458563.9688 516561.8438 571263.3125 1152120.25 655112.9375 776498.5625 521128.7813 508409.5313 478230.7813 436566.9063 1142305.125 5-Methylcytidine 6462 0 0 11191 0 92493 70616 83095 56725 73022 151609 122198 141157 113273 114867 137769 110799 282000 252565 276573 312963 355309 378123 350281 317917 290764 248669 255181 250635 70466 93741.34375 125112.9688 64184.21094 81717.25 111839.3281 127473.4688 130838.3828 73842.59375 149191.9531 152491.8125 78615.20313 226681.1094 194057.7813 183697.6406 189672.375 197047.3438 277846.4375 208808.6875 274617.2188 240841.8594 245519.2656 223618.6094 332239.6563 298296.5625 204676.8281 148368.25 171741.4844 174398.8438 Secobarbital 0 0 0 0 0 299494 175272 163605 119286 289560 393609 196224 324921 355273 285234 331700 233689 451471 448421 502926 576372 786214 758291 723429 637115 698380 759428 744378 745248 153760 283261.3125 187375.7656 121501 179999.5781 210142.875 269239.8438 294267.1875 241395.4375 446562.5 365694.9688 212261.1875 703234.0625 1839942.875 1874867.875 1854285.375 459035.1563 504664.4375 438892.7813 495457.9063 534716.0625 619015 554643.3125 782321.75 687024.5625 671406.125 464927.6563 600289.75 622260.9375 Leucyl-leucine 0 0 0 0 0 63595 84061 35134 24801 582423 730318 387929 434165 667667 492165 463604 384289 422435 284387 299902 289398 1090986 973248 798222 887809 883384 1133214 809918 746759 203173 201261.0469 199169.5781 147379.9375 26029.52539 22613.79102 28191.37695 0 435357.6563 869803.4375 547887.375 448012.9063 1071201.625 3274934 3210974.75 3154175 616038.25 464696.2188 371169.0938 403410.625 314984.0938 1069225 1100334.75 1225590.125 1118356 1372128.25 1005323.313 1133889 1042520.188 N-Acetyl-L-glutamate 0 0 0 0 0 56666 59154 58625 13745 27137 35047 54251 34193 33138 15624 24154 18337 94139 132000 99565 146392 235790 246668 128582 159242 171667 87804 163255 92458 27243 32963.02344 32158.81055 17632.19531 94058.04688 160365.6875 177395.8438 175614.125 24376.91602 91870.86719 44161.41406 43409.45703 169105.25 212200.5781 229100.6875 216068.1875 166232.0781 207164.7656 191761.8906 252326.8281 196898.4219 243838.2188 199860.5469 217205.2344 200989.7813 110954.1719 70380.07813 69422.74219 135195.5156 FA (12:1) dodecenoic acid 30734 35824 50140 37782 35411 306740 3736004 731694 14227772 2155645 2002252 4669109 1298959 1779481 3230003 678656 3769641 7570334 6520214 3773884 3146750 362961 3148326 7107421 1526207 861637 4168260 1224485 568119 1344169 495145.2813 2447324.25 5974620.5 2204364 927666.5 736332.75 10302718 12785861 947725.3125 1951419 750932.6875 5174957 2150644.25 2028068.375 2020003.75 1522232 1491606 3254906 4280001.5 2075331.375 687713.9375 1774286.375 3455652.5 2973028.25 1107330.625 1486941.75 669723.1875 926370.1875 Uridine 87361 87130 71637 79576 79990 205954 152067 223634 269166 191809 304281 221206 214845 200157 184942 210565 233159 353769 293931 179374 173136 293096 312214 396531 306594 272325 216107 215476 219639 199350 167006.8438 194818.5938 294409.125 164854.0313 152206 149796.5781 348997.4688 406269.6563 328088.2813 217402.875 227519.7031 1921554.25 255105.1406 275984.625 302078.7188 374153.125 237686.5469 165115.1094 205527.3906 208889.3125 292733.7188 298658.3438 388736.25 211545.6406 295241 222637.4219 285908.1563 235317.9688 Trp-Ala 0 0 0 0 0 16083 11696 6539 0 14119 32122 27203 18834 23892 16173 19952 6018 75714 110619 69982 53206 186583 346664 133396 128408 245130 120821 179181 85263 12795 15098.45898 6848.881348 5737.549805 5898.976563 14159.22168 14076.5957 6394.561035 12787.76953 48097.21875 26318.15625 17339.94336 117012.6953 137296.4531 147232.4219 149230.8281 129679 126394.7344 70004.23438 82009.14063 65703.17969 175548.2969 104597.375 172148.2188 103627.25 56584.47656 37377.70313 59175.94922 109305.3828 PIPES 4671 0 0 0 0 168394 170545 198296 89708 474796 686946 502317 499427 525816 336298 554861 411449 598953 563499 524522 521778 908030 885738 825847 946690 779282 928587 1086119 848521 256650 368453.6875 332911.5625 200766.5625 199256.9063 215737.6875 265785.75 280453.5625 260401.2031 525235.4375 440409.25 390606.75 799512.8125 2257072 2254757 2115560.25 638009.75 598852.8125 446084.2813 570773.3125 436083.8438 818721.8125 727593.9375 1207693.625 914484.125 1087238.625 597898.875 930502.875 832594.3125 (S)-AMPA 11523 0 0 0 0 1666749 1333337 1059187 713714 1042240 1518417 773522 1295417 1856586 1292286 2091834 1583269 974667 754518 644370 899363 1113670 1215884 1308797 1423895 1354196 1757491 2006534 2880158 723864 1847364.625 1087751 610536.3125 894643.625 1072614.875 1045263.625 1519919.5 627100.6875 1213876.75 1721941.875 1286919.75 3110738.25 7839125.5 7931165 7502651.5 1236804.875 967524.5625 1047475.188 911685.375 900695.9375 1278862.875 878879.8125 1855541.75 1552361.5 3892859.25 2488995.75 2732194 3069079 Inosine 5335 0 0 0 0 2558952 1563845 1453797 1235481 765372 730292 361660 629863 684468 433319 766848 505203 1219833 968456 930977 1090812 897178 620010 1251547 886274 716382 633949 1016982 996414 461143 1067232.125 717201.6875 632876.9375 534613.25 838813.8125 929782.8125 1493215.5 611995.625 356552.0625 462549.5313 270789.0938 2590310 900341.5 870451.625 866229.5 754310.25 1190504.25 978879.125 1266683.375 1415169.625 829081.875 754849.3125 771756 864532 1028288.438 696198.9375 646750.75 760411.4375 gamma-L-Glutamyl-D-alanine 12568 0 0 5640 0 9826494 5542336 4417395 1417743 1621136 3871507 375937 2125056 5331543 3625788 9550180 3483403 183001 398991 227607 609013 6383240 2588782 2062730 3287284 6167294 10503880 9033620 13732499 1185250 5455639 2242457.75 623204.4375 2324161.75 4881892 2889474 2389832 1077385.625 3901039.25 6370309.5 2594326.75 33818156 67604080 63229628 61056324 6505551 2563677 1443072.125 1024400.688 1984765.25 5744331 3061020.25 3141124.75 2109073.75 29838962 9963147 9403792 16965370 Bendiocarb 0 0 0 0 0 123212 132576 146163 107657 375767 314043 254243 245127 291472 184569 196018 193961 301251 465034 331500 385766 497878 621181 440586 394604 411074 653974 355395 304001 210521 197045.6719 207917.2188 174053.7813 119033.2188 151049.4219 226142.0781 167396.9688 236559.5156 419800.75 254597.2031 191318.3125 626408.0625 447176.125 588770.9375 468565 330524.1563 391124.4063 236835.5938 374147.1563 421123.8438 421027.1875 533452.25 468275.9688 426820.5313 497203.5625 450531.25 422891.375 397573.9063 Xanthine 0 0 0 0 0 16622 4732 11990 4626 15970 26623 30477 23818 33891 23198 38684 15234 73757 85292 166232 273553 278242 436162 355587 331091 216410 152724 195032 167211 4292 6759.278809 13204.19629 4342.723633 11949.93164 21663.78711 43398.96484 98968.96875 11761.00586 72293.53906 36601.88281 16178.63477 82316.59375 130239.1484 134664.3438 155924.5313 101308.9922 112659.3203 71019.92969 239563.75 233843.1406 183021.0781 252502.3438 448345.7813 268016.5 118770.5703 66024.89844 129682.8281 158266.7813 3-Methylbutanoic acid 0 0 0 0 0 37601 0 0 0 0 49991 36202 20330 32494 26612 48584 29918 144991 96059 58079 67862 188466 104010 217818 192824 98733 71105 123171 173860 0 47337.41016 44001.99219 27941.23438 0 45278.75781 59972.44141 101129.8516 0 54851.98438 43738.41016 0 336991.4688 63716.96094 150673.6406 186964.1719 117973.4453 80126.14063 71329.49219 71246.79688 101508.5078 139508.7031 119264.5313 103254.375 74288.45313 136376.1719 52015.67969 86581.45313 109976.0469 5-exo-Hydroxy-1,2-campholide 0 5929 5626 4792 4969 479178 356057 480964 172956 639184 796534 774574 669204 811610 606380 690635 526375 1464382 1673986 1598622 1585581 1957034 2109305 1184768 1498845 2410986 1220667 1798772 1298445 546739 712324.5 593690.5625 501262.375 656373.5625 678093.8125 714795.375 664518.3125 327703.6563 998748.625 748962.125 811562.4375 1463292.75 1699618.375 1680652.75 1618655.5 1501559.125 1560223 1207368.5 1469698.25 1420551 1511995.875 1315897.125 1356999.625 940763.0625 1002891.188 894388.625 845603.9375 1160487.625 N-Acetyl-D-mannosaminolactone 0 0 0 0 0 157445 147357 166779 45500 84265 78071 94898 77140 72157 48517 65426 36861 229792 253475 273240 356053 580449 583968 332372 393644 377171 249208 401581 264709 60634 85391.40625 85353.5625 40614.16406 266124.5938 423330.0625 515842.25 477458.9063 62338.94141 244198.3438 115234.6016 131399.2656 330014.7188 391949.25 420448.3125 410432.2188 373986.9688 508254.1875 518699.8438 682407.1875 515008.625 530698.5625 488020.4063 558918.8125 593594.125 317525.5313 183597.1094 213148.7031 309177.75 Cys-Cys-Cys-Gly 0 0 0 0 0 141540 109333 155742 63296 451928 652369 525457 460933 533954 317420 437231 269264 1203028 1290451 1433978 1321300 1890226 2121161 1428987 1593272 1609996 1313223 1452350 1125859 244656 322580.6875 297600.0313 201725.3594 378295.6563 472155.4063 587553.875 524076.2188 240477.75 742410.375 398388.875 287553.4688 1018478.313 1352478.25 1325854.375 1291592.375 962006.75 1384518.75 1014737.125 1169511.875 1115704.375 1437792.25 1444575.75 1397515.75 1178519 961371.1875 588359.6875 732957.375 820981.625 FA hydroxy(20:3) 0 0 0 0 0 5657 0 10803 0 151955 268593 215832 184508 205477 169590 189512 138196 129127 82013 93650 96010 1251490 1408465 879184 685465 2113026 1819674 1654396 1218860 38511 52521.83984 48035.24219 46363.61328 0 0 0 0 39692.82422 168687.875 89602.88281 76481.73438 471942.9063 567294.625 582897.1875 587943.5625 490012.8125 70913.92969 61332.37891 140334.7031 52652.66797 586870.0625 534557.4375 805064.875 377054.25 888470.5625 525707.8125 793951.0625 844974.625 Val-Tyr 0 0 0 0 0 5657 0 10803 0 148879 298010 213702 184508 205477 169590 189512 138196 129127 85208 96995 103038 1393634 1406629 879184 741927 2113026 1819674 1654396 1218860 36054 52521.83984 48035.24219 46363.61328 0 0 0 0 43811.15625 168687.875 85104.70313 85284.78906 471942.9063 567294.625 582897.1875 587943.5625 490012.8125 65015.37109 59402.43359 129742.8828 52652.66797 586870.0625 534557.4375 805064.875 377054.25 887888.75 525707.8125 857720.8125 916743.875 Tyrosyl-Valine 0 0 0 0 0 254018 195083 274544 112048 235405 393301 290035 234760 329278 203641 272352 154068 873339 919935 1017555 978356 1459868 1786739 1121090 1076260 1446011 1103092 1199076 891803 131423 180181.7188 193798.875 131117.1875 270522.3125 330351.3125 426435.5938 353368.875 140015.4219 421575.0625 264384.625 210723.3438 830782 1757005.625 1763529.875 1685860.875 744099.5 969134.875 711472.5625 935581.9375 820316.625 1076371.625 1046145.625 1199639.625 913912.625 796801.8125 443181.125 622993.375 672009.8125 FA hydroxy(18:1) 0 0 0 0 0 97929 74347 70530 66412 109988 163017 75508 113930 125647 114064 146757 88564 257365 203493 166975 250735 282428 202999 269096 299848 143470 204474 260297 290467 80268 125498.2344 129238.9297 67089.53125 89164.55469 143832.4375 217521.0469 211913.1719 40845.18359 101157.1641 146960.2031 111791.4844 534406.5625 317177.625 338253.7188 379734.25 257270.6875 303856.0938 238502.3438 380144.0313 347454.25 188291.1563 205354.2344 229397.0313 332872.625 210898.4063 167635.1563 172552.3906 188114.7969 10,11-dihydro-20-trihydroxy-leukotriene B4 0 0 0 0 0 112705 41670 140624 30189 122257 244372 257550 137116 171185 87081 128257 53679 450724 517882 458251 392618 598019 784161 496263 477479 707346 315442 528317 352407 68240 111529.8672 97027.60156 48384.91797 59781.71484 75194.1875 89694.17188 45362.76953 46262.01953 104000.4141 93270.35938 42738.29297 313153.7188 366918.8125 398851.5938 378691.5313 339129.875 384001.375 254880.2031 394951.4688 273991.125 249724.4375 241919.5625 403679.2813 243731.7969 214258.25 133085.5938 153277.75 192535.4688 3,6-Dideoxy-L-galactose 0 0 0 0 0 105804 165086 177852 73255 47353 81341 81760 45638 61008 34341 41178 26259 355801 349406 525095 473912 580421 703243 429613 401748 311309 242809 285790 148799 19832 25578.03125 36155.95313 17141.9668 167429.0781 206355.7344 281151.9375 227469.1875 60385.61328 247649.5938 144603.9844 128112.5391 304325.125 369530.9375 377667.375 385446.5938 306056.875 413165.0625 319455.125 585786.375 427346.1563 421371.125 370301.0625 516139.25 412734.3125 280731.2188 129606.6641 158052.9219 256230.2344 Orotate(Fragment) 0 0 0 0 0 652434 486197 620050 317337 978718 1273392 843887 847296 1075866 818696 1008572 722000 2561421 2207872 2667642 2460234 2960257 2971025 2315239 2443296 2431873 2830256 2344573 2051131 628649 809235.8125 760395.6875 467420.9688 914912.3125 1093515.625 1213647.125 1092050 640012.0625 1509677.5 1075353.875 954463.6875 2183840.5 3436438.75 3451267.25 3447933 1666623.625 2375223.5 1678685.375 2222157.5 1737622.75 2289282.25 2206483.5 2364528.25 2060666.75 2062748.5 1452048.375 1792619.625 1625772.875 Gln-Phe-Pro-Pro 0 0 0 4127 0 129146 61812 138396 41584 242422 422612 296838 236091 322029 219988 255803 138696 556101 638748 765040 551345 1194343 1199760 677997 858547 1306139 840199 949925 694349 154866 219666.75 165820.5625 118270.2969 132700.5781 149092.6875 177689.1406 122435.4219 134497.7813 397682.8438 316869.125 182440.625 394397.3438 399830 593835.75 522189.4375 493985 572119.6875 453984.5313 630006.625 453921.3438 543986.0625 586591.5 696301.1875 394417 569310 372272.25 432613.0313 405487.5 Pantothenate 0 0 0 0 0 325877 161601 389898 127606 168693 316863 289041 210438 247234 146617 233947 116085 849161 823110 997499 920084 877199 1116842 968404 832669 935373 518678 847966 574311 129148 196984.2188 187607.0625 125276.6406 161568.0469 227692.5 272381.4688 178437.7969 81751.84375 209911.8438 189789.5313 111821.8438 617597.375 891401.5625 892700.25 840876.125 579410.125 704189.6875 522288 781635.25 636234.9375 433698.1563 401414.875 598910.3125 440329.5625 305675.4688 230489.3125 299060.7188 316228.75 Daidzin 0 0 0 0 0 227925 324219 248891 228137 421482 425776 329670 283887 415353 415017 464914 428888 560300 382222 468235 390740 436571 468092 444441 423505 268586 648087 511017 372816 373541 354949.6875 415059.9063 329075.0313 330033.1875 406836.3125 398652.4375 335639.0313 226781.5625 575275.0625 489963.9375 374219.4063 1154657.625 1897062.875 1930254.5 1907858 531449.25 532772.75 370138.375 535579.75 371260.5625 474292.0313 457367.5 512256.5313 514206.3438 678070.875 555839.25 540948.0625 601064.5625 Val-Pro-Arg 0 0 0 0 0 53176 40885 76531 26609 78362 112893 109564 73352 117942 78096 117259 41752 1662399 1523936 2046864 1849904 1647595 1902773 1426450 1292153 1469746 1086452 1164808 728210 51875 60474.80078 66908.10156 46720.00781 178571.2188 219696.8125 310837.4688 242491.2031 78700.08594 183295.5156 129696.7031 65322.05859 739089.0625 991270.6875 969974.875 956696.4375 702729.125 992163.5625 746885.5625 1383988.875 1131049.5 643723.8125 622230.0625 736204.5 563736.9375 322520.9688 155235.0469 237042.125 267592.0313 Ala-Asn-Ser 0 0 0 0 0 619347 443633 629260 274711 657886 879964 608518 524504 770172 508170 743625 376925 3032669 2368826 3373871 3046282 4076183 4406975 3425971 3154620 3245359 3529740 3117816 2349065 293752 426614.4063 453081.7813 256110.0156 847847.8125 1217156.375 1516371.125 1205463.625 455914.4063 1097812.125 819670.625 592260.5 2414360 5407012 5828006 5326369 1882857.25 2934164 2082892.375 3250868.25 2352543.25 2645134 2435311.5 3223445.75 2651183.5 2060784.625 1018082.625 1589856.125 1571024.75 Casimiroedine 0 0 0 0 0 48742 40885 65694 26609 69442 111737 83165 68343 125911 64881 100781 48299 1567413 1394028 1896691 1653723 1583829 1755584 1338593 1137198 1345729 990601 1044650 714426 43012 60474.80078 60829.26563 40979.60547 148761.2813 234506.8125 295271.5313 235824.625 73747.21094 152726.7031 123689.4766 65785.64063 678480.25 903248.625 939913.0625 961994.25 596339.375 908362.375 734526 1305588.25 1024667.438 572440 559182.6875 708564.1875 520439.0313 305328.375 141542.9219 248417.1719 231590.4531 Leu-Val-Pro 0 0 0 11219 0 148156 145708 162731 67769 517770 674395 484575 511715 563518 371191 590395 410708 1294439 1062254 1275624 1113760 1217920 1363502 1377973 1181929 1096655 1498603 1305636 1023147 269177 361281.6875 449101.7188 276908.0313 354166.1563 437338.75 567759.125 534478.1875 182501.5469 404150.5313 397721.5313 297894.8125 1282752.75 2464073 2614399 2537739.25 920374.75 903815.125 685045.75 1149167.625 778643.3125 1105587.625 1020649.75 1317819.25 1355254.375 1172992.125 683159.8125 960118.875 959685.4375 L-Tryptophan 0 0 0 0 0 1232402 6972492 2815874 18885380 3043415 2199782 3906779 2224459 2570711 3343242 1576026 2655789 12136884 12964812 17847866 9885846 2413635 12113996 17686938 5963843 2886171 12243850 5809389 2497374 2741147 1583220 4361885.5 7677141 4819026 3717343.75 3457000.75 9709849 8682911 3688989.5 8298750 3128714.5 527824.75 7510109 7365430.5 7132075.5 5933699.5 8876558 10175835 16972248 9144976 3092738.5 9810313 12755832 12278868 6657099 4434684 3255451.75 4553020.5 NAD+ 0 0 0 0 0 317989 301168 503003 153372 265059 417078 380850 293692 403185 249163 476160 190741 2435666 1748471 2764326 2548895 2311563 3108248 3560631 2374904 2711425 2177049 2903040 1900139 203952 270627.0625 308920.0938 168215.7813 359037.8438 539261.625 736897.0625 706397.4375 216342.0313 459582.8438 434178.9688 216095.0938 1375652.25 1758230.375 1697461 1640217.625 1217778.25 1420090.75 1060477 2053691.25 1484865.125 1035725.438 870863.125 1672666 1337146.625 926239.0625 451451.1563 835484.75 902857.625 Harman 0 0 0 0 0 317989 301168 503003 153372 265059 417078 380850 293692 403185 249163 476160 191516 2339931 1611008 2385576 2548895 2311563 3108248 3560631 2374904 2711425 2177049 2903040 1900139 203952 270627.0625 308920.0938 168215.7813 359037.8438 539261.625 736897.0625 706397.4375 216342.0313 459582.8438 434178.9688 216095.0938 1310985.375 1757982.5 1722488 1782947.875 1217778.25 1420090.75 1060477 2053691.25 1484865.125 1035725.438 870863.125 1672666 1337146.625 926239.0625 451451.1563 835484.75 902857.625 Asp-Leu-Pro-Pro 0 0 0 0 0 3875 0 0 0 9928 22121 20550 15465 18496 13080 22401 10368 45276 52557 108794 165410 175408 285301 410671 269456 206558 131725 170170 167237 0 0 6330.112305 0 0 3982.213867 13337.52051 32449.29688 10923.61426 21116.10742 21426.12109 6564.230957 62609.17188 92599.82031 106311.8594 102900.2031 73506.02344 46096.26172 24370.60156 119564.6797 122763.4453 111237.5156 165932.3594 387236.5938 184953.75 64326.16016 29592.54492 74947.88281 71940.04688 L-beta-aspartyl-L-leucine 0 0 0 0 0 492039 261931 557573 216678 159053 211116 171094 148629 205522 117533 172672 80914 520649 399839 939870 690400 821593 1127123 1424547 986859 973395 637005 1097273 822868 40613 55985.23047 51597.98828 31208.24219 194361.6563 221020.2031 381799.6875 215991.5938 140518.6094 451931.4688 262492.375 165563.7813 626720.1875 811836.6875 844983.75 874015.625 574870.0625 606394.625 371701.7188 659071.75 651656.8125 725570.75 626103.4375 1261276.125 993441.1875 408959.4063 243053.3438 388985.5625 652770.375 L-Tyrosine 0 0 0 0 0 10496 4741 14876 3964 54594 123082 95281 67173 68864 30323 47592 25442 195802 280769 154205 176742 163345 272366 158176 204877 212343 201328 218022 177615 22018 36137.78125 26577.0625 15046.00098 71577.35156 67252.44531 145991.875 150849.7813 50222.45703 127493.8828 116547.5703 58181.39453 166337.3438 186168.2813 188210.8125 183013.5781 160069.2813 141990.7656 93703.32031 136823.7188 130435.0859 220426.0156 181234.0313 241937.4844 173315.1406 112742.5 87104.10156 125390.6016 152711.0313 Formylfusarochromanone 0 0 0 0 0 265129 206283 309512 108561 613038 943561 627542 568686 706706 468889 563898 372971 1146094 1222809 1272998 1141834 1701100 2038271 1212453 1408352 1880547 1485476 1614968 1259449 308170 417387.3438 374270.4063 253715.5469 379720.625 363020.1875 477715.0625 389979.8438 342584.0625 852814.25 610289.9375 471407.1875 1020928.25 1653247 1619403.375 1545731.625 1020271.688 1193461.125 852793.3125 1146008.875 883917.0625 1217600.125 1389641 1610161.375 1110844.25 1163958.375 893464.375 1044138.938 983302.3125 CPX 0 0 0 0 0 38435 36269 54451 26444 67777 72024 54089 71201 100633 87916 58162 59109 123836 140466 129998 128650 100966 114781 100618 110330 92172 93429 118698 77055 55561 51389.27344 62064.01953 40357.125 102950.25 103478.8281 148311.4063 172959.9531 63208.64063 163847.8281 114302.8047 98608.375 146540.2344 182324.5625 210988.5156 196885.0625 121339.5703 152794.8281 119686.125 156914.5 123009.6172 145465.375 121416.4531 134550 116515.7734 121271.4063 122083.8359 109678.2188 123009.5391 butyrylcholine 0 0 0 0 0 625380 361959 349560 223308 134341 195848 161104 162545 182497 129843 210150 123996 357657 293080 273306 190395 274603 331846 370946 220536 236023 247308 311130 271327 122620 336670.5313 163900.6563 153515.3438 212216.9844 279387.0938 370015.4375 514145.75 117137.7266 113192.9922 108989.6563 111731.8125 644991.0625 294230.75 279859.1563 292786.5 214278.1719 251131.8594 238613.8438 407848.6563 335880.5938 251102.2656 138576 211388.1094 217312.4688 260031.7344 125152.3672 171180.8906 246632.8125 Ala-Pro 0 0 0 0 0 200445 165986 240957 96683 333259 470623 326681 317285 403538 287384 440040 232591 2808542 2073375 2519631 2592687 2539293 2858617 2398334 1959777 1532282 1722425 1714849 1309812 215533 299182.5 319818.7813 189625.125 509386.5 845117.8125 960086.125 988673.1875 297318.9063 650439.375 605841.5 373982.9063 1523644.5 2891623.75 2897295 3002663.25 1148736.875 1825160.25 1390525.125 2237879.75 1730828.5 1618509.625 1289933 1858931.75 1590429.75 967069.4375 564116.75 871183.25 979175.3125 Asn-Leu-Pro-Pro 8234 0 0 0 0 1835072 4447632 3240896 8270479 1184616 1532763 1503438 1325216 795213 1182487 897182 1009947 1843205 2270092 2445715 1833027 891627 1597610 2059491 1391385 711874 1473998 1049667 887887 2363124 1814354.75 2528369.75 3187542.75 1900494.375 1671514.875 1982363.5 3369960 1462852 1059783.75 1566552.375 1042392 3174970.25 1915976.375 2078899.375 1951194.125 1742864.375 2498489.75 1631277.125 2477084 1681335.375 865269.0625 1225450.75 1549473.75 1548232.625 1271783.5 840560.6875 868231.625 988618 L-Phenylalanine 0 0 0 0 0 117114 56263 120709 39077 189548 359463 362828 196686 255919 136333 180407 89281 499178 669631 437542 450668 737647 988837 488341 501233 884352 474812 601443 426792 103104 152521.5 134627.0625 95873.14063 113860.7969 105731.0234 124144.4688 84810.07813 87499.5625 210157.3281 173594.375 111116.8906 466935 636483.625 664521.875 571366.9375 501566.4063 521374.3125 365281.2813 446487.5313 358559.7188 457151.6563 491541.5625 671043.4375 382736.5 285644.9063 237173.3594 255601.75 369568.0313 Pyridoxamine phosphate 0 0 0 0 0 27104 20646 52942 19082 43330 79520 44840 46997 64972 44390 61043 29782 405480 356716 662738 536572 442517 450812 427299 401351 361442 436131 380053 257647 23533 46853.15234 43655.05078 25424.9082 39572.08984 79629.21094 106303.0156 138102.5938 37186.30469 78278.24219 72228.60156 48696.96094 246733.4375 318915.8438 311423.3125 325777.5625 194505.1875 274979.9688 168817.8906 420388.6563 267341.5313 199806.875 186950.1719 242157.7813 213324.9531 170104.9531 76424.03125 135330.0781 104181.5703 Gln-Pro-His-His 0 0 0 0 0 950390 1361331 1025775 2085374 1031060 901602 746125 918397 808322 803811 603085 738493 901203 1135315 637266 674859 368605 434773 535085 556488 408416 336311 318612 291960 1147571 945387.125 1153747.25 1662425.625 879608.9375 925678.9375 670083.5625 1752514 566399.6875 480142.8438 727792.6875 647933.1875 501763.1875 584442.1875 579042.1875 638213.6875 680755.75 957181 764398.5625 600546.1875 594149.25 466875.2813 593139.3125 536770.8125 532747.3125 491621.125 479978.9063 477685.3438 493926.9688 Pro-Arg 0 0 0 0 0 625813 470388 398821 298285 828213 1121668 627444 853002 1049629 707018 981398 676398 1338550 1561450 1539566 1968656 2437974 2440266 3069907 2524765 2140784 2256261 2556394 2405276 444533 755459 592189.1875 324035.2813 523217.3438 752652.1875 866710.4375 864588.25 634217.3125 1015944.5 1019580.625 665618.125 5744533 2822384.5 2760988 2956890.5 1623752.75 1746664.75 852783.875 1476516.125 1936998.625 1664849 1940041.875 2662829.25 1323291.25 1830716.625 1349478.875 1772231.25 2000599.375 S-Adenosyl-L-homocysteine 6357 4977 0 0 0 678693 1015954 689259 616375 355948 372850 452055 378162 586474 396203 425952 406231 5367917 5180918 6653866 5290663 3148897 3637476 2890866 3449848 1911556 2090162 1863255 1473315 506457 456495.4688 603144.3125 472803.4375 3183023.75 4379155 3862808.75 6127817 1245494.125 1926206.625 1623563.625 1280174.75 3162354 3578967 3661876.75 3512162.5 2401870.75 5326915.5 4631884 5086295 4061076 2621754.75 2679668 2800367.75 2907309.5 1682428.625 1164148.375 843113.5625 1752698 (R)-2,3-Dihydroxy-3-methylpentanoate 0 0 0 0 0 110430 64046 68859 35204 96557 136847 76563 97997 119960 82222 124840 77483 298069 203725 229565 239093 378399 460586 280810 347309 459188 249715 468114 311366 53663 99385.61719 73441.40625 46284.87891 65814.09375 95994.63281 102324.2422 134252.8281 48353.98438 97295.76563 120557.9531 64938.55469 127666.3203 821156.125 777557.1875 785178.25 186811.0156 237292.6406 160831.7344 260001.9063 214794.2813 251630.9219 208999.6719 322757.2813 261026.5938 241422.6094 147067.7188 192548.125 261587.1563 O-Acetyl-L-homoserine 0 0 0 0 0 207253 121949 137186 62474 144851 202414 101480 162306 202153 144457 224200 132349 299916 207161 283301 344784 388699 347769 306786 380126 287282 267182 395509 363930 101273 202194.1406 137699.2031 86345.0625 110931.2734 152194.4531 179242.1094 209866.0156 78135.32031 122491.6953 171526.7656 99683.04688 394619.3125 833929.3125 877896.5 885106.375 245241.6406 343290.375 249960.3594 343842.3438 328435.5313 309674.7188 251882.1875 378547.7188 343266.9688 375814.9063 241804.2188 254192.9375 302954.2188 Hypoxanthine 5638 0 0 0 0 886214 557582 656364 298285 1024669 1121668 789519 853002 1208228 810280 1341440 806480 1504381 1156613 1897863 2382116 3019537 2792791 2084916 3696068 2674146 2654834 3328042 3179637 522445 950026.875 689845.75 364093.3125 523217.3438 854965.8125 1085080.75 1207465.375 515897.1563 1482074.25 1264245.125 826973.25 5744533 3219257.75 3488722.25 3503520 2188450 1843977 1525218.625 2340666.5 2235511.75 2439890.25 1940041.875 3402626 2996983.75 2609798.75 1672047 2376151 2523241.75 Urocanate 6357 0 0 0 0 651328 1123494 634988 605339 355948 406696 452055 378162 562425 437683 448535 415524 5498890 5538704 6576439 5311672 3214921 3637476 3183431 3509381 1911556 2250400 1924671 1534046 507516 474493.6563 665650.9375 488143.0938 3314835.75 4825736 3949909.75 5969459 1245494.125 1968057.375 1692003.75 1272016.5 2946102.75 3643165 3682375.25 3674651.25 2497808.5 5492415.5 4657815.5 5229606.5 3831361.75 2708347 2656643.25 2812333 2952842 1795847.75 1232042.25 929161.8125 1747528.875 5-Methyltetrahydropteroyltri-L-glutamate 0 0 0 0 0 0 7734 16124 0 67105 103470 75195 70217 92851 64891 94762 40399 534168 398913 529854 609190 579258 637486 660429 510998 540391 537684 526401 393423 27425 54820.10156 42769.72266 15696.73926 64011.51953 71963.98438 127397.7031 81030.80469 67871.35938 80191 102486.25 48583.73828 760198.4375 2074452.375 2019804.875 1969393.25 262736.625 280303.4063 190663.9219 419924.25 305818.6563 265413.6563 253576.1406 465674.1563 355457.8125 229713.3906 105256.3281 198588 218954.6875 L-Methionine 4980 0 0 0 0 1345078 781544 781732 351277 421065 643845 158552 507402 605277 267103 720643 327810 543441 410820 394069 871809 1020188 433468 564476 664656 759986 451960 776278 1217223 308359 908737.875 443235.5 259866.0938 594441.75 907379 928843.75 1423453 244338.6406 361159.5 392631.7813 267106.4375 1713074.5 797581.8125 841372 946240.0625 831326.625 777763.125 741893.4375 687296.5625 1054303.75 772107.1875 466843.1563 637561.3125 539864.3125 905837.0625 678688.625 533974.25 920097.75 Lys-Pro 0 0 0 0 0 386286 279956 360106 144810 322354 464785 375457 318183 399588 260744 333110 205121 1007927 1077880 990447 1050120 1427483 1625126 982858 1028615 1204829 873344 1020384 781165 237183 339600.125 299089.6563 199424.375 381396.0625 396980.5625 423597.2813 312183.4063 165210.3906 410666.5625 365169.1875 282734.2188 924560.75 2023796.875 2038362.375 1905678.25 795912 1102277.75 810005.125 925165.3125 843093.25 950493 836339.625 1142273.625 821781 540622.3125 410191.4375 511558.875 665064.1875 L-Glutamine 78440 84178 79134 91857 97949 1100565 25686552 3150630 224946048 3532206 1762835 7918012 2125904 3474140 3851297 1559454 13839490 57701856 67543968 39493064 35735964 885720 3722067 25918470 5842231 850163 6543931 2862756 3226229 1436938 708737.5625 2987790.25 20855148 21840666 5244749.5 2088900.875 110524080 51420708 3102419 15778868 2292054.75 20971762 9310876 10299519 10010717 10247477 3772762.25 24493126 29436906 11570166 1492058.875 5076964.5 6814745 11277680 3380420.75 4538374.5 1920942.875 2320729 Glycylproline 5316 5343 4681 0 0 58980 43177 62318 16225 332424 518267 318623 408033 621016 298114 474015 237385 220975 257185 172172 240817 502524 671432 453541 468458 1651332 974055 1627298 1109342 118709 206468.6719 125652.9453 77220.05469 48260.18359 49676.81641 72084.11719 62201.02344 152888.2969 530207.9375 455462.9688 288562.2188 800776.125 1971706.375 2076877 1911742.125 746523.1875 240351.7813 175771.5156 275248.375 306407.8438 665711.6875 557596.5 885395.75 523188.75 1069484.375 760356.1875 1075500.25 1627122.375 dAMP 0 0 0 0 0 971293 513807 695533 307584 713629 1143684 589435 914301 1097151 706174 1100633 721420 818987 838666 933202 967113 1358842 1137362 1284363 1488715 1053213 1171146 1253738 1356183 526576 1026751.813 757197 389123.7813 550590.9375 626999.3125 728302.8125 784137.5 541455.375 1054645 916813.25 750197.9375 1105423.625 440097.5938 412705.8125 689888.5625 994837.625 1258292.375 910070.8125 1078410 1108257.5 1616086.625 1460730.875 1730454.75 1593113.25 1708634.25 1218265.125 1347315.25 1373154.25 L-Arginine 0 0 0 0 0 11857 11181 14963 0 15939 39887 15096 15715 31129 24566 29305 24940 39833 40727 49689 45752 60665 59208 60107 52469 56676 75995 61708 65406 13479 15437.38672 12958.58008 0 24149.31836 27965.30078 34562.39453 34169.70703 14931.83398 45692.18359 31695.42773 33232.23828 61069.69922 132753.3438 120864.6719 125916.6797 43467.89844 38444.15234 34163.67969 33932.08984 22873.29883 50908.01953 51054.99609 64052.47266 53441.20313 56198.98438 51308.72656 40005.63672 57018.50781 Leu-Pro-Pro 7394 0 0 0 0 300273 385774 273385 426916 314079 505608 356386 478658 489846 418133 405745 272028 748505 853280 691091 525276 524878 676268 1106272 820745 833479 1327254 1140360 1005622 307154 306007.125 361510.375 355955.8438 209890.5469 173668.3125 253744.25 680391.8125 691527 392295.375 632922.8125 259855.75 639221.75 593475.25 601408.8125 679415.0625 715324.0625 407980.5313 496151.7188 564624.125 460640.0938 747806.875 748122.5625 1099363.875 893524.3125 772834.625 642884.125 853140 679129 Tryptophyl-Proline 0 0 0 0 0 651491 255922 370766 151365 101260 214810 81817 161082 134566 83827 196309 97849 202586 107916 116983 151086 358041 166651 203931 201909 245362 170328 219719 363808 103316 354842.8438 130762.625 66149.02344 176650.8906 302247.5625 382475.75 709712 82643.27344 102835.9453 93749.55469 111731.8125 622236.9375 309170.5313 295083.25 354033.2813 323580.2188 274082.1875 235447.9688 156834.0313 327968.5625 296114.75 146670.3438 191172.9375 127483.6641 237014.6719 138800.2031 172148.3906 256186.0938 AMP 16201 0 0 0 0 1373119 650469 697253 294226 1490417 1935677 1419331 1857301 1834800 1394654 3174627 1833297 8922690 5139214 6659749 9763263 10102512 10582624 11217950 9743583 12094754 12714059 15458884 12897276 761979 1691415.375 1408688.125 667806.1875 1037823.688 1439301.125 2285387.25 1624514 537350.1875 2654559.75 3068580.25 2364230.75 10000167 22545012 22359944 21784184 5797233 5446845 3606426.25 6619475.5 5729716 7463758.5 6846845.5 10915634 10193353 8793371 3678324 8545281 9007944 L-Leucine 17773 0 14419 10733 0 1373119 650469 697253 294226 1490417 1935677 1419331 1857301 1882024 1394654 3174627 1833297 8922690 5139214 6659749 9763263 10108028 10582624 11217950 9743583 10217873 10841023 13403299 12897276 761979 1691415.375 1408688.125 667806.1875 1037823.688 1439301.125 2285387.25 1624514 1123365.625 2654559.75 3068580.25 2364230.75 13542508 25466004 24400584 24067406 5797233 5446845 3606426.25 6619475.5 5729716 6435317 5480325.5 10915634 8287780.5 8793371 3678324 8545281 9007944 Glu-Pro 0 0 0 0 0 0 0 0 0 14113 22020 17364 16738 28057 16309 24714 14255 44286 48970 26268 44677 79191 99276 61389 67435 149708 72508 118988 87085 5657 11430.78711 5993.189453 6010.304688 5450.852051 3585.861572 6185.994629 5332.144531 11789.91895 25025.80273 23332.73438 16293.92383 63387.33984 69281.34375 67629.92969 74438.41406 56722.00781 35184.05469 26380.00977 38935.03516 40354.17969 48454.85547 56005.73438 77457.99219 53282.14063 52681.02344 40484.10547 50254.27734 70008.71094 Dethiobiotin 5316 3736 4681 0 0 58980 43177 62318 16225 332424 518267 318623 408033 621016 308431 474015 237385 219324 272292 171838 240619 502524 727339 509134 472433 1651332 974055 1627298 1109342 118709 206468.6719 125652.9453 79356.38281 50096.23438 49676.81641 72084.11719 62201.02344 152888.2969 530207.9375 455462.9688 288562.2188 860663.5625 1971706.375 2076877 1911742.125 746523.1875 265881.125 175771.5156 294210.875 306407.8438 665711.6875 557596.5 885395.75 523188.75 1069484.375 760356.1875 1075500.25 1627122.375 Epsilon-(gamma-Glutamyl)-lysine 0 0 0 0 0 314429 3244351 875006 4659863 3703629 2349771 4310417 2551468 3267894 1954558 1959638 4068116 6666937 6005756 6586192 5716168 1047888 3461362 6584177 3322797 907967 2958948 2547704 2132472 950085 947271.0625 2330654.25 5666474.5 4063222.75 2565874.25 905315.5625 8250595 4162702.75 2719949.25 5071914 2056941.625 3683276.75 2046585.75 2147265.25 2192872.5 2386015.25 1334230 5150783 6225318.5 3966382.75 1267935 3322911 4188425 5162394.5 1680167.75 2272942.5 1657126.75 1763898 L-Proline 0 0 0 0 0 29424 17977 21487 11606 91825 273937 395405 142669 314035 108848 131054 94878 105563 274593 54653 62164 130048 527607 116358 116045 1353004 219778 1147524 405943 36364 67081.85156 46511.3125 46698.09766 22701.7207 19843.07617 24681.12109 22919.33594 60491.15234 190781.7188 192819 94952.50781 745878.8125 955189.75 989192.875 973821.5625 795476.4375 106637.7344 58076.95313 107272.3828 120242.6328 515876.25 259311.7188 447623.375 126252.1172 262006.6094 237365.8281 244128.625 1359475.5 His-Leu 0 0 0 0 0 0 222843 58956 0 54512 66540 106322 64143 59938 86574 52117 63146 439308 329772 524574 563180 45778 267824 585445 252924 103825 361907 234361 126177 81002 0 136674.7656 0 124413.7656 87243.55469 94307.11719 159270.1094 0 35469.90234 154333.5781 0 205275.4375 179818.7031 178797.4063 259425.3594 188714.1563 207942.2344 345764.3438 585548 322077.5938 23123.98242 190568.4375 250351.0625 360678.75 27854.01172 85497.42188 96344.92188 95549.82031 CAPS 0 0 0 0 0 1179221 767801 723539 375906 1451348 2312769 902441 1418247 1704294 1192785 2007724 1102668 2607532 2021842 2557149 2858984 4791772 3821988 5028471 4590793 4384108 4214874 4928513 4457289 767278 1404232.5 960077.5 615252.375 689526.25 1011784.313 1410784 1823478.625 1119654.125 1923915.125 1694896.5 1309493.625 4385590 4344439.5 4134729.5 4339376 3049981.5 2579406.25 1893395.625 2813134.5 2769786 3907931.5 3366729.5 4451604.5 3825436.75 4221732 2516833.75 3131357.75 3583514.5 L-Lysine 41632 0 0 0 0 10080076 6883888 6599528 3633676 6005259 10318187 3179923 8155620 9768453 7048832 10506114 7025032 7541210 6590503 5621417 8193417 13415773 9143657 10286204 11521870 11907912 15381264 17425596 19976428 4126571 9473923 5805479.5 3302995.75 4621071 7144387.5 7110937.5 9895950 3327792 7426790.5 8799352 4873518 16355294 29522282 28882916 30021402 11248408 7677347.5 6879687 5838170 7735899.5 11560717 8589867 11535465 11001908 21032744 14234518 15968999 18361572 Ala-Gly-Pro 0 0 0 0 0 0 53827 0 979697 183141 110492 612568 202843 134985 284077 195767 1146748 414644 1627789 1341969 423675 50755 175265 807927 193890 23739 199981 251885 208670 24341 0 119057.375 1062887.75 264628.4688 83528.30469 0 990578.75 1797309.5 124873.1328 753568 152742.7969 478516 263754.5313 254880.8125 264709.4375 242916.5469 90694.05469 411718.0313 724430.875 244827.9219 66254.0625 176455.3125 363532.2813 392878.9375 169290.2969 169685.4844 128807.9688 112080.1406 PE(36:2) 0 0 0 0 0 146520 103710 73259 37581 211263 233214 222411 250812 302369 176147 231633 165327 345361 286609 397670 403837 555474 453332 458717 561739 367144 523376 547987 459871 69014 165190.7031 122925.6875 97526.78125 119125.8984 150344.6719 169268.7656 197944.375 169009.75 227092.3281 241298.4531 151899.0625 500244.8125 1070796.25 1099810.25 1063025.375 307469.9063 318302.8438 260159.6406 390596.6875 326960.1563 383081.0313 400753.5938 507564.1875 498686.4063 462765.8125 335391.7188 366993 399768.1875 PE(34:1) 0 0 0 0 0 327839 217810 214966 116007 429612 579322 458143 432336 550072 446006 562314 373947 792606 675207 907444 1165517 1211605 1374573 1247020 1474400 1254342 1467628 1317512 1343476 223595 454717.25 302213.9375 254287.5781 208608.6719 323433.9688 435911.2813 461489.1563 232324.7188 580422.75 547664.1875 398770.3125 2410820.25 1299672.75 1446463 1470876.125 407678.1875 731826 599566.4375 1094002.875 788657.375 977118.5 1174110.125 1440830.875 1453453.625 1007414.313 691940.625 1026038.625 981017.375 (Ac)2-L-Lys-D-Ala 799461 462448 526123 468721 489860 472799 446777 434059 616901 439024 448971 426477 492049 414882 454636 431201 459448 448750 431698 411914 454366 399294 389221 528722 450146 430446 445590 441682 430433 441293 466226.5 422210.9375 457515 478101.0625 428839.7188 519324.25 526865.875 426693.6875 389775.7813 465972.7813 475886.6875 401955.5 653172.75 613973.1875 575692.5625 479144.75 431863 459568.75 498767.5938 406364.3438 392833.3125 436623.25 462786.25 414959.0938 445936.5625 493985.6563 431454.0625 535043.375 2-Oxobutanoate 163662 115342 115793 122395 115014 222162 268220 220688 473306 289822 235009 309589 227990 308407 320896 224265 378486 406929 406581 310969 336172 215521 273515 447346 231779 211748 371733 267811 287835 217481 201997.2031 306860 415091.6875 245749.8281 241049.0469 216854.2344 338813.5 466761.75 222085.6563 309520.2188 252335.6406 348918.4063 308034.9688 369575.0938 323153.875 330776.1875 228366.0469 288436.8438 352129.4688 268583.4063 211170.9844 279069.7188 329463.1875 361098.625 212388.5313 268002.2188 260751.2813 266302.0938 N2-Succinyl-L-arginine 0 0 0 0 0 327839 217810 214966 116007 429612 579322 458143 432336 550072 446006 562314 373947 792606 675207 907444 1165517 1211605 1374573 1247020 1474400 1254342 1467628 1317512 1343476 223595 454717.25 302213.9375 254287.5781 238440.7031 323433.9688 218316.5625 371112.9063 204403.5156 580422.75 547664.1875 398770.3125 2410820.25 1299672.75 1446463 1470876.125 734359.8125 731826 599566.4375 1094002.875 788657.375 977118.5 1174110.125 1440830.875 1453453.625 1007414.313 691940.625 1026038.625 981017.375 Betaine 7238 0 0 0 0 1162428 514408 728206 304566 426837 682322 208876 638282 516240 272761 664351 378410 614047 530570 541685 796956 1154503 638599 872227 1109614 837411 550709 887702 1461413 388235 948897.125 417634.3438 317170.125 406520.0625 684123.5 686046.625 1539453.125 312490.75 369896.2188 407879.0938 472450 1421481 1067523.625 1005549.688 1056375.625 1043839.125 934713.0625 693858.625 697453.6875 1119515.625 1040860.438 612805.8125 861336.125 609834.3125 1088331.25 668877.8125 776019.5625 853359.125 gamma-Glutamyl-gamma-aminobutyraldehyde 13299 0 0 0 0 365505 141008 318302 87016 252870 523426 242072 231744 286848 273722 695780 201775 3296299 1244583 2869176 2492322 4980136 2879546 3819569 3111614 3574391 5785623 5727181 4011020 117525 278684.5625 233782.3594 88509.26563 105370.3438 274277.2813 343320.25 120258.9609 67520.9375 230511.0781 325848.6563 185528.1875 9545013 16622606 15604615 15970938 1990206.125 1783787.125 811213.5 2421276.25 1544722 1397027.5 805854.75 2743587.25 1841636.375 2481601.25 535873.0625 1450873 2026435.875 Ile-Pro-Pro 13299 0 0 0 0 365505 141008 318302 87016 252870 523426 230790 231744 286848 259556 695780 201775 3296299 1265135 3013060 2641822 4980136 2879546 3819569 3111614 3574391 5785623 5727181 3851578 117525 174893.2813 174336.8594 106124.1953 105370.3438 274277.2813 343320.25 120258.9609 61820.22656 230511.0781 325848.6563 185528.1875 9545013 16870972 17607056 16233365 1990206.125 1524565.625 748597.0625 2594900 1464296.625 1308306 776028.5 2728306.5 1841636.375 2481601.25 535873.0625 1450873 2026435.875 Bicozamycin 799461 462448 526123 468721 489860 224127 166091 187617 163561 208763 189414 187425 184069 237048 202814 222886 204692 145831 177199 187394 171034 182213 160590 174816 235743 206608 195136 200741 186905 238367 170108.1875 192826.9063 153739.3906 186649.5781 202752.0625 181297.4219 170387.5625 174482.9219 181048.0469 218547.2656 222616.2656 191298.9375 323865.5313 301843.6875 304853.375 195008.9531 186711.0313 180394.4219 205700.7813 197981.3281 181878.125 182913.0156 180141.2969 156400.0625 219679.2344 217110.3125 202042.9063 188576.5781 Glu-Pro-Val 0 0 0 0 0 696883 527290 427137 237647 398777 602077 326247 467827 692468 421519 632551 398972 762420 661690 899681 946255 967911 812003 869341 1070477 736264 678565 970428 1012713 314346 694851.625 444464.0938 279985.5625 348231.625 496540.5938 565754.0625 683339.125 261954.6563 359513.4063 589684.3125 258920.3438 855865.75 2279734.75 2266899.5 2186083.75 715737.3125 958813.375 701732.1875 651439.6875 926708.375 674216.375 611728.0625 899279.5 828250.4375 949475.375 694845.0625 631738.125 822898.6875 Ala-Gly-Pro-Ser 6173 0 0 0 7713 57444 153355 81726 299525 30584 36019 0 23962 80488 44696 42281 46940 1011062 871332 966950 790194 82395 136237 138949 163810 72629 90564 89283 58793 0 21812.89844 36755.29688 72625.48438 1153378.125 598959.375 188204.5938 1633160.75 344445.5938 129111.7344 145276.2656 81109.90625 500556.9688 264096.0313 244311.0313 203459.9375 225039.5313 263058.6875 838869.25 521772.25 464483.25 96003.63281 203626.4375 227411.2344 263598.6875 101992.8984 120634.8125 72275.16406 85392.94531 Cytidine 0 0 0 0 0 21465 24907 30126 19531 270593 350868 237718 306997 358897 279065 342865 193234 783442 657834 550405 666742 944154 1334301 1672262 1462017 1587158 1747045 1652121 1126617 185669 206175.75 228031.0156 175894.0938 70481.42969 76374.07031 109703.3047 161584.7656 128254.5938 244768.4219 214458.9531 131180.2656 2263643.25 1295074.875 1288720.75 1191878.5 715309.8125 390865.1875 232087.125 414592.0313 382823.1563 566313.9375 576650.1875 850065.1875 619167.5 651794.375 402338.9688 618698.875 563438.9375 Ala-Ala-Pro 0 0 0 0 0 445550 249588 306170 203000 443484 636746 386906 470523 599928 450146 571601 393225 697440 712102 768128 780551 1201410 1185508 1097664 1032070 1148345 1087632 1092648 1200935 301109 447724.7188 269737.4063 251936.1406 274235.3438 359320.25 467667.8438 607453.1875 390851.625 620059.0625 561797.9375 378118.0313 1298653.125 1200712 1145464.875 1257247.125 847697.5 769157.25 560577.4375 752526 777800.125 1127345.5 1026343.75 1149802.875 1096545 1058803 725863.375 899010.9375 893434.625 Glu-Pro-Ser 0 0 0 0 0 237548 186143 178172 156453 253614 402164 207549 274821 271463 268154 313039 195533 499636 439995 538293 535422 753219 690024 920610 737637 778162 696995 747554 694914 207980 341764.5313 231911.4688 118081.0313 172576.25 237293.8906 289788.0625 487918.2813 249863.1094 413226.6875 296387.0938 233894.375 396233.6875 618056.8125 681025.3125 609491.4375 522772.7188 522316.9688 386755.1563 494199.5 628407.125 684359.9375 589343.8125 703534.8125 641315.25 643181.5625 429679.7813 570853.75 547642.75 Ile-Val-Pro-Ser 0 0 0 0 0 203227 194653 179440 149356 221219 216662 177285 206361 210075 217096 202110 192645 220025 196591 188107 192599 219057 227959 161371 212694 171295 204894 196984 230058 199996 206797.4844 219100.25 172166.6875 240253.25 246454.8281 229724.1875 236765.5469 167925.4063 213171.9844 218142.3594 187584.9375 352711.6875 695678.9375 773767.625 706909.8125 223308.125 224487.7031 226109.4375 186467.125 212244.0313 214848.0469 214081.8594 195479.1875 199642.6406 231002.9219 223123.0156 209831.4688 217553.1875 Ala-Gly-Pro-Pro 4635 0 0 0 0 60253 40136 42985 34363 71496 157326 67920 79454 136349 59222 119011 92036 149752 180046 178703 219278 245270 254527 246686 303366 225548 304648 313401 253989 63133 72067.5625 45637.28125 37256.89063 57006.625 44045.98828 51683.58203 117820.125 51545.80859 143439.4531 118659.7188 73449.82031 261246.6406 507997.7188 520747.9063 523501.7188 198766.5 152958.6875 124897.8047 187230.9375 127781.1875 217915.6094 250827.4844 255312.9063 299814.4375 262503.7188 147425.7969 225332.1406 261221.7969 9-mercaptodethiobiotin 0 0 0 0 0 378073 243675 271483 184107 443484 636746 386906 470523 504005 401011 492133 338374 700922 721766 812729 713514 1201410 1126259 1097664 1032070 1095209 1068723 1092648 1154174 301109 407056.4375 330447.3438 216071.0156 234101.3438 371929.5938 380391.2188 501885.4688 390851.625 570487.9375 502321.4375 319846.8125 1172394.5 1220338 1147551.25 1143434.875 711822.25 690962.625 523516.7813 702344.75 737713.625 968437.375 858815.875 1136560.25 1022000.563 937030.8125 675030.9375 805029.625 858131.5 PE(32:1) 5335 0 0 0 0 2558952 1563845 1453797 1235481 514694 1092386 582023 1012746 1140415 673735 1172660 884815 1761218 1023465 1513929 1862665 1214753 744228 1194164 987994 924331 797197 1016982 1460351 732500 1742852.625 1188372.5 1043365.375 993436.75 1319455.25 1484234.25 2072890.625 611995.625 330899.5313 767134.625 432212.875 2590310 1239266.375 1334968.75 1204663.5 1219786 1843487.125 1728388.125 2358812.75 2393302 1143565.25 608115.9375 952163.0625 1225206 1365373 1034856.688 764449.5625 1281638.25 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168094 153701 208760 203015 127473 146253 156601 137473 83485 117354 54327 56468 0 0 0 0 0 0 0 0 0 0 0 0 98448.61719 121851.9766 133608.3594 128200.2813 44212 0 54102.04297 170553.1094 122632.8672 0 0 0 57895.98828 0 0 0 0 Ala-Ala-Asp-Pro 0 0 0 0 0 86383 45595 45162 28535 56089 75467 36615 59873 76563 50704 87052 59893 119380 87317 109227 124433 165999 149137 136884 160039 121176 117097 140187 170193 44471 82420.24219 62335.14844 47350.00781 47051.78906 84126.5 81507.75781 88226.625 34531.875 66214.3125 64734.64453 43410.97266 173590.5156 302770.9375 307778.4063 297974.0313 86811.63281 119802.3984 83430.875 119154.7266 122627.2969 113101.7266 92260.64844 131812.5938 114996.3906 145060.0469 96005 101364.1172 115504.3984 8,8-Dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 0 0 0 0 0 96732 62563 86179 60827 147422 215287 209939 154819 153131 129431 183782 75244 461510 414247 779623 806172 727011 592150 851662 680555 521885 561403 510251 410268 86180 106585.5625 123336.1953 79523.78125 117847.5938 152276.6719 299928.8438 200559.2031 50171.90625 148664.5469 105892.4844 102819.5391 630761.625 577518.25 598238.8125 603192.875 392234.4063 485996.2188 345268.875 865063.1875 648510.5625 400126.1563 359402.2188 724048.875 472050.6875 290996.5313 161024.2656 385938.9063 284718.2188 Val-Val-Pro 21980 0 0 20415 23828 1152481 883630 908854 626047 1419717 2105067 1326161 1686849 1825676 1375506 1852058 1325598 2448597 2298737 2680170 2997232 3918101 3785587 4109175 4096738 3859652 4259342 4516177 4347663 849709 1328501.5 1030346.688 684327.625 964482.6875 1213982.5 1291780.5 1951057.25 1197166 1981988.625 1736035.375 1296933 5442253 5272736 5325132.5 5463360 2853434 2450935 1953051.25 2571181.25 2677281 3399929 3330572.25 4524395 3951324.25 3689423.25 2468152.25 3305014.75 3652569.75 Jubanine B 19450 0 0 0 0 872924 717496 1018187 565293 1795000 2560838 1437078 1700290 1979625 1677533 2062515 1388597 5210058 4053226 4179672 4557488 4709174 4577882 5174044 4347838 4004161 5499750 4721923 3687053 1401760 1996057.125 1857681.375 1363550.875 910062.375 1584452.875 1825371.5 2520650.5 1051597.875 2114372 1640325.25 1191119.625 7260600 7769312 7789667 9056561 3610705.75 3906829 2717531 4411420 3120319.25 3641549 3188879.5 4116590 3973007.75 5161358.5 2563600.75 3597532.25 3169600.25 PE(32:0) 53939 55287 62037 51245 52347 205954 117725 99155 69339 99993 125028 109076 150582 96750 115785 75846 82497 119504 141215 104101 89229 129636 119141 103358 106141 139539 108507 104808 79457 92189 118102.8438 108208.4063 94476.79688 110367.0391 114636.8906 99695.10156 348997.4688 129568.8906 129826.2656 112016.9141 118495.1563 1921554.25 104696.2188 119146.6719 98854.05469 113445.7734 100262.5156 110809.8359 102458.1172 95726.75 127097.9609 123121.1797 141505.2344 114421.4531 84303.39844 117532.9688 93202.10156 83386.67188 N-Formimino-L-glutamate 20003 0 17736 16109 16432 37762 34052 22988 47983 34820 50395 75388 45633 115947 86412 56114 88354 42951 38716 100899 32789 63663 114948 138996 109438 113068 132496 72593 61903 23039 30829.5625 28668.62695 31640.42773 0 47326.37891 21306.72852 43826.18359 169378.0938 58480.03516 47169.91797 43163.22656 164748.75 67599.375 77765.22656 76146.75781 51590.46875 23695.20313 24897.79492 0 22055.19531 63027.61719 80921.45313 99067.32031 127311.5625 75316.32031 124118.3359 125016.9844 80115.96094 L-Alanine 0 0 0 0 0 0 0 0 0 33939 43366 19363 16175 29663 15127 49494 21692 83686 51668 56395 53952 159554 91242 94768 114434 92057 157727 120651 116798 12391 30339.23633 13897.21191 0 13478.44824 30258.23242 26329.87695 14744.16113 14359.60449 40864.51172 42104.89453 20254.73438 354630.6875 655058.375 613850 655804.5625 74338.59375 71835.85156 47280.11719 53526.27734 63065.01953 104034.4375 75224.41406 115457.4609 77745.46875 170321.2031 63438.88672 75847.08594 120716.9766 1,6-anhydro-N-acetylmuramate 0 0 0 0 0 52771 41728 55038 33174 188197 178213 167472 196917 161756 115959 170039 107561 337271 268601 337906 368395 359674 368492 443121 363616 398665 372317 386343 319199 85140 117113.1016 122485.4453 94835.00781 119120.5547 153247.5313 183674.1719 172089.3281 75825.73438 139298.75 116767.0781 85613.32031 242422.5 296516.3125 328852.75 295219.3125 224981.1719 278194.8438 192482.8125 349259.2813 265658.3438 356812.75 352199.3125 452243.8125 372178.4688 324009.125 180941.9844 291591.9375 308519.4375 N6-(L-1,3-Dicarboxypropyl)-L-lysine 0 0 0 0 0 0 61074 0 0 87286 63206 207454 74603 135845 48651 54183 157340 144136 393893 164746 240040 49034 160958 429043 148461 92868 271388 119828 87111 0 0 0 95902.07813 76033.53906 0 0 190892.875 305235.0313 84697.5625 194187.1563 33160.14453 121465.8203 52860.59375 52513.23828 56144.84375 127250.8359 0 156256.125 273897.1563 61548.23047 74847.77344 196446.4375 245380.4844 311373.5938 133319.2813 132580.6094 124900.6563 129716.7422 L-Methionine S-oxide 0 0 0 0 0 1255427 578249 699658 384749 235970 378256 122196 371445 212388 137549 414917 237279 330972 176913 207543 336192 575806 218768 315687 370611 479204 219662 378402 689848 235790 688809.125 314471.3125 150424.9688 437825.25 729780.625 818622.0625 1124801.75 106594.2266 145945.7031 207405.7813 127262.5313 989155.125 697388.8125 677403 702167.625 581679.375 489673.1563 469343.1875 352688.3438 685342.625 512957 221370.5781 279909.8438 193646.4531 526106.6875 276439.0938 216098.8438 411490.4375 2-Amino-5-phosphopentanoic acid 0 0 0 0 0 305144 166213 151676 69919 61322 80511 25189 86656 70492 44577 91670 64488 70582 30587 53473 79283 130354 67764 39082 79469 101929 42347 76394 160380 66309 166067.4844 80821.25781 45188.625 81801.48438 150024.0781 176091.0469 226429.7813 0 24173.36719 56666.78906 25067.91797 263260.6875 151645.2031 171287.1094 171815.0938 97523.83594 127846.75 99163.01563 103869.8984 169329.5469 94737.52344 66027.46094 69647.25 70392.6875 111829.0781 62310.3125 75213.73438 96811.40625 L-2-Aminoadipate 6-semialdehyde 0 0 0 0 0 0 386382 84015 1111823 419046 233733 558799 288324 383425 286832 180396 520452 895348 1151631 974517 970181 101139 419456 1047673 412956 106433 488850 276367 271845 85401 84996.91406 245062.8906 908513.75 476971.0313 248683.4219 89993.125 1247623.625 1057343.25 269081.125 756923.6875 151616.9375 473267.2813 286900.1563 252160.0156 279748.6563 276852.125 136322.6406 746448.8125 809329.5625 421367.4375 130447.5156 425889.1563 504340.8438 731193.625 248363.2969 309718.625 206107.25 198990 D-Glucosamine 0 0 0 0 0 148081 376917 170489 579320 199025 214408 547808 252919 316212 348857 167756 387924 1235613 958249 1200045 1085638 131355 413191 901944 275423 128970 508396 253564 216114 206192 161060.9531 457278.0625 727048.625 200038.3125 194025.9063 255882.5313 1637386.625 483892.5 74465.89844 360588.4063 53580.09375 806102.375 440182 520391.25 445069.8438 475366 465860.5938 683223.8125 1581236.875 583560.8125 170622.4688 337354.6563 394731.0313 949723 176969.2969 225642.0156 194621.6719 238766.0781 Formyl-5-hydroxykynurenamine 0 0 0 0 0 0 101715 70558 255984 202389 122234 221590 145258 256769 254091 136442 274325 4270846 2049595 4172131 4613425 424121 2081135 3616109 1539755 1419298 1925448 729874 294291 194221 81700.92969 229074.4219 201910.2188 689244.6875 956547.1875 1290540 1681662.5 364937.7813 203482.7656 236864.0156 83181.75 0 1004417.688 1031113.313 1049284.375 987875.25 1900998.375 2725350 3714621.25 2878280.5 846136.0625 2064933.625 1600113.5 2495277.25 209197.7969 257157.8281 216676.625 297922.0313 Indoleacrylicacid 0 0 0 11427 0 171759 134084 141623 94586 571662 668208 557821 578700 550747 388589 597606 379664 1113428 961387 1326816 1309868 1302638 1459034 1528085 1283514 1245196 1296349 1364319 1020807 307491 392215.5313 414391.0625 271993.125 330255.25 402748.4688 591358 621041.5625 234244.4063 548729.625 345125.75 336659.25 794287.5625 954133.3125 1044225.313 979064.1875 839457.6875 812499.875 762894.3125 1208994.5 887338.75 1130154.75 1087934.625 1459367.75 1381934.25 1050293.375 667630.625 1008191.313 884319.5625 D-4-Hydroxyphenylglycine 0 0 0 0 0 15701 7734 16124 0 67105 103470 75195 70217 86598 64891 94762 35940 553191 398913 529854 609190 595319 637486 715778 510998 539533 575613 554516 393423 27425 54820.10156 42769.72266 32615.02734 62651.92578 78822.28906 127397.7031 90200.11719 84229.03906 76152.96875 103857.3359 50090.25 862249.8125 2527391 2448417.25 2527338.25 269388.7188 280303.4063 190663.9219 419924.25 305818.6563 234460.0156 255367.9219 465674.1563 355457.8125 241648.8594 112166.6563 225528.8125 218954.6875 L,L-Cyclo(leucylprolyl) 926390 1107492 1082141 1124057 1278100 205111 324116 193816 549150 301526 225533 378782 198883 337922 368652 213164 335550 508732 387447 324046 364217 228929 384062 425742 226166 182731 359684 259982 205510 284985 187817.6094 390026.625 550449.3125 282038.0938 226373.6875 213249.7188 246584.125 532971.75 213734.3438 351456.6875 184874.5 5683894.5 260433.6719 207091.8906 215064.875 252973.3125 279996 332499.5625 370132.0313 241298.6875 206695.9375 363403.1875 317840.0313 406842.5625 216314.25 211301.2188 212952.875 198727.1406 Picolinamide 0 0 0 0 0 42234 21604 33569 0 87347 119171 135711 59887 66794 64655 99628 39367 480736 548829 463618 414475 323741 311277 882205 376220 265105 200174 207583 293796 31644 67485.46875 70240.40625 85105.74219 0 65917.60156 131247.4219 176371.1094 46273.09375 79135.32813 69516.51563 65534.52344 417361.4375 259392.7188 235877.1406 280139.1563 207871.1094 244917.0781 187351.625 625331.3125 338887.8125 184024.6094 195485.0469 369413.125 303143.5 197870.9063 92794.1875 163451.1563 152015.6875 Cyclo(deltaAla-L-Val) 25507 32396 21656 30005 19697 3521341 2317294 2207459 1411047 1559091 2524159 784366 2347453 2543502 2057190 2828139 2195756 1288664 975638 745776 1567035 2168307 1304023 1602478 1750861 1972052 2079895 2976854 3946875 1261797 2891732.75 1775923.5 1130855.75 1467157.375 2026581.75 2067963.75 3843534.25 1392196.5 1960927.875 2875450.5 1510785.75 4668119 4665833.5 4131351.25 4226949 2631205 1982892.25 1948491.25 1250959.5 2047412.375 2267055 1650641.25 2360205.5 2112972.5 5269359.5 4132868.25 3494571.25 4387417.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention time Mass KEGGid Lmid InchiKEY HMDBID (-)-Menthol 4.024878616 156.1514516 C00400 LMPR0102090001 NOOLISFMXDJSKH-KXUCPTDWSA-N HMDB03352 (1-Ribosylimidazole)-4-acetate 16.85322147 258.0856842 C05131 0 AHPWEWASPTZMEK-PEBGCTIMSA-N HMDB02331 (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate 7.289408901 160.0735819 C04687 0 PTPROPUVXIZJPL-HCWXCVPCSA-N 0 (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 14.43031923 158.0579682 C04670 0 BYPXGAVDTZXOLE-WHFBIAKZSA-N 0 (2R,4S)-2,4-Diaminopentanoate 20.71493699 132.0898717 C03943 0 PCEJMSIIDXUDSN-IUYQGCFVSA-N 0 (2S)-2-Isopropyl-3-oxosuccinate 7.401960189 174.0527775 C04236 0 HIIZAGQWABAMRR-BYPYZUCNSA-N HMDB12149 (2S,4S)-Monatin 7.401960189 174.0527775 C04236 0 HIIZAGQWABAMRR-BYPYZUCNSA-N HMDB12149 (Ac)2-L-Lys-D-Ala 8.592214496 292.1060829 0 0 RMLYXMMBIZLGAQ-UHFFFAOYNA-N HMDB41309 (E)-Glutaconate 11.07418902 301.1637276 C02487 0 GREPICCJTJBJKO-KCJUWKMLSA-N 0 (R)-2,3-Dihydroxy-3-methylpentanoate 18.67272704 130.0267239 C02214 LMFA01170109 XVOUMQNXTGKGMA-OWOJBTEDSA-N HMDB00620 (R)-2-Hydroxyglutarate 7.387833615 148.0735986 C06007 0 PDGXJDXVGMHUIR-UJURSFKZSA-N HMDB12140 (R)-Lactate 7.387833615 148.0735986 C06007 0 PDGXJDXVGMHUIR-UJURSFKZSA-N HMDB12140 (R,R)-Tartaric acid 15.34429163 148.0371998 C01087 0 HWXBTNAVRSUOJR-GSVOUGTGSA-N HMDB00606 (S)-2-Aceto-2-hydroxybutanoate 15.71447154 90.0317927 C00256 LMFA01050002 JVTAAEKCZFNVCJ-UWTATZPHSA-N HMDB01311 (S)-2-Acetolactate 19.39540233 150.0164934 C00898 0 FEWJPZIEWOKRBE-UHFFFAOYSA-N HMDB00956 (S)-3-Methyl-2-oxopentanoic acid 19.39540233 150.0164934 C00898 0 FEWJPZIEWOKRBE-UHFFFAOYSA-N HMDB00956 (S)-AMPA 14.30906463 146.0579166 C06006 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N HMDB06900 (S)-ATPA 7.415800316 132.0422596 C06010 0 NMDWGEGFJUBKLB-YFKPBYRVSA-N HMDB06855 (S)-Lactate 5.935793898 130.0630239 C00671 LMFA01020275 JVQYSWDUAOAHFM-BYPYZUCNSA-N HMDB00491 (S)-Malate 10.48624102 186.0640312 C13672 0 UUDAMDVQRQNNHZ-YFKPBYRVSA-N 0 (S,S)-Tartaric acid 7.407673447 228.1111 C13733 0 PIXJURSCCVBKRF-LURJTMIESA-N 0 [FA (11:0)] undecanoic acid 9.528224043 90.03170108 C00186 0 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB00190 [FA (16:2)] N-hexadecyl-ethanolamine 9.528224043 90.03170108 C00186 0 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB00190 [FA methyl(11:0)] 10-methyl-undecanoic acid 16.49757843 134.0215843 C00149 0 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB00156 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 16.49757843 134.0215843 C00149 0 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB00156 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 22.5801581 150.01645 C02107 0 FEWJPZIEWOKRBE-LWMBPPNESA-N HMDB29878 [FA trimethyl(13:2)] 10,11-epoxy-3,7,11-trimethyl-2E,6E-tridecadienoic acid 4.037895413 186.1619699 0 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N HMDB00947 [FA trimethyl(13:2)] tridecadienoic acid 4.192538575 299.2825656 C16512 LMFA08040013 HXYVTAGFYLMHSO-UHFFFAOYSA-N HMDB02100 [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 3.995646549 200.1776394 0 LMFA01020004 QJRRBVNPIKYRQJ-UHFFFAOYSA-N 0 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 3.984270194 242.1881992 0 LMFA01060099 XLKOZYOVXNPWGT-UHFFFAOYSA-N HMDB10730 [PI(16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 12.58438402 136.0372182 C01620 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N HMDB00943 [PR] 1'-Hydroxy-4-keto-gamma-carotene glucoside/ 1'-OH-4-Keto-gamma-carotene glucoside/ (Carotenoid K-G) 5.198575903 266.1881533 C04834 LMFA01020279 CZRJNVJQSPMQTQ-DABJYTMYSA-N 0 [PR] 2E,6E-farnesol 3.871913502 266.1882308 C04834 LMFA01020279 CZRJNVJQSPMQTQ-DABJYTMYSA-N 0 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 3.909620431 484.2806675 0 LMGP04050008 BVJSKAUUFXBDOB-LEWJYISDSA-N 0 1,6-anhydro-N-acetylmuramate 3.893791039 510.2960242 0 LMGP04050003 FQQQKGAFQIIGLQ-XRDMFJJNSA-N 0 1,8-Diazacyclotetradecane-2,9-dione 4.236087741 572.2966502 0 LMGP06050002 UOXRPRZMAROFPH-IOHPDQHLSA-N 0 10,11-dihydro-20-trihydroxy-leukotriene B4 3.674114151 746.5103621 0 LMPR01070173 DLDZOWBXUAQCEE-RFHXULCSSA-N 0 11-O-Demethylpradinone I 3.674114151 746.5103621 0 LMPR01070173 DLDZOWBXUAQCEE-RFHXULCSSA-N 0 15S-hydroxy,14R-(S-cysteinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid 3.870211629 222.198292 C01126 LMPR0103010001 CRDAMVZIKSXKFV-YFVJMOTDSA-N HMDB04305 19-oic-deoxycorticosterone 4.126071798 523.2918181 0 LMGP03050001 JZWNYZVVZXZRRH-YFKVPUFHSA-N 0 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol) 16.14707296 275.1007051 0 0 ZFEGYUMHFZOYIY-NFSFVEDMSA-M 0 1-O-Methyl-myo-inositol 16.14707296 275.1007051 0 0 ZFEGYUMHFZOYIY-NFSFVEDMSA-M 0 2 -(Butylamido)-4-hydroxybutanoic acid 7.310578156 226.1681653 C04277 0 HERSSAVMHCMYSQ-UHFFFAOYSA-N 0 2-(Acetamidomethylene)succinate 4.208550944 385.2215546 0 0 0 HMDB12503 2,4-diacetamido-2,4,6-trideoxy-β-L-altropyranose 5.938007586 464.0741612 C06775 0 ROFMCMXCPNFONV-SFTDATJTSA-N 0 20-Trihydroxy-leukotriene-B4 3.860265883 438.2556832 0 LMFA03020033 NZPQBUWHYVARDO-HRXVJLLUSA-N 0 2-6-10-Trimethylundecanoicacid 5.292658824 359.1855873 0 0 RUPOMAOZPOVHQZ-XYNCURNNSA-N HMDB12613 2-Acetolactate 5.292658824 359.1855873 0 0 RUPOMAOZPOVHQZ-XYNCURNNSA-N HMDB12613 2-Amino-5-phosphopentanoic acid 5.292658824 359.1855873 0 0 RUPOMAOZPOVHQZ-XYNCURNNSA-N HMDB12613 2-C-Methyl-D-erythritol 4-phosphate 4.173122953 748.5257369 0 LMGP04010002 0 0 2-Dehydro-3-deoxy-D-glucarate 12.84600864 194.0788756 C03659 0 DSCFFEYYQKSRSV-AGZHHQKVSA-N HMDB31437 2-Deoxy-D-ribose 5-phosphate 6.012503709 189.1002337 C11843 0 FWULQXYJOANGSS-UHFFFAOYSA-N 0 2-Dodecylbenzenesulfonic acid 14.96711698 187.0480263 C01215 0 CPBSBMPDIRRVGP-HYXAFXHYSA-N 0 2-Ethylhexyl phthalate 7.418799522 246.1214834 0 0 0 0 2-Hydroxy-2,4-pentadienoate 4.515523889 383.2058528 0 0 0 HMDB12643 2'-Hydroxydaidzein 4.774785658 228.2089719 0 LMFA01020285 QFIWFUDXERFOIY-UHFFFAOYSA-N HMDB02221 2-Isopropylmaleate 14.85168217 132.0422579 C00900 0 NMDWGEGFJUBKLB-UHFFFAOYSA-N HMDB06833 2-Octenedioicacid 15.31108088 197.0454618 C13734 0 VOROEQBFPPIACJ-UHFFFAOYSA-N 0 2-oxobut-3-enanoate 13.55620789 216.0401214 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0 2-Oxobutanoate 13.55620789 216.0401214 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0 2-Oxoglutaramate 21.68202322 192.027106 C03921 0 QUURPCHWPQNNGL-OKKQSCSOSA-N 0 2-Oxoglutarate 13.83288332 214.0242575 C00673 0 KKZFLSZAWCYPOC-PYHARJCCSA-N HMDB01031 2-oxopimelate 4.879397109 326.1917433 0 0 WBIQQQGBSDOWNP-UHFFFAOYSA-N HMDB31031 2S-hydroxy-butanoic acid 4.879397109 326.1917433 0 0 WBIQQQGBSDOWNP-UHFFFAOYSA-N HMDB31031 3-(4-Hydroxyphenyl)lactate 7.157286791 278.1515446 C03343 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N HMDB13248 3-(4-Hydroxyphenyl)pyruvate 13.17898674 114.031684 C00596 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N 0 3-(Pyrazol-1-yl)-L-alanine 7.405975476 270.052931 C02495 LMPK12050083 ZCTNPCRBEWXCGP-UHFFFAOYSA-N HMDB29372 3,4-Dihydroxybenzoate 7.341997686 158.0579121 C02631 0 NJMGRJLQRLFQQX-HYXAFXHYSA-N HMDB12241 3,6-Dideoxy-L-galactose 10.96340995 172.0736284 0 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N HMDB00341 3-Dehydro-L-threonate 10.96340995 172.0736284 0 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N HMDB00341 3-Deoxy-D-manno-octulosonate 10.96340995 172.0736284 0 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N HMDB00341 3-Ethylmalate 7.413570111 100.0160384 0 0 DGUBLKUCHAAUFT-UHFFFAOYSA-M 0 3-Hydroxy-carbofuran 6.137938787 102.0316901 C00109 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB00005 3-Methyl-2-oxobutanoic acid 10.69202647 145.0374703 C00940 0 COJBGNAUUSNXHX-UHFFFAOYSA-N HMDB01552 3-Methylbutanoic acid 16.21872699 146.0215824 C00026 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N HMDB00208 3-Oxododecanoic acid 16.21872699 146.0215824 C00026 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N HMDB00208 3-Phospho-D-glycerate 9.165621948 174.0527211 C16588 0 HABHUTWTLGRDDU-UHFFFAOYSA-N 0 3-Propylmalate 6.011060028 104.0473387 0 LMFA01050342 0 0 3-sulfopropanoate 9.214134859 182.057918 C03672 0 JVGVDSSUAVXRDY-UHFFFAOYSA-N HMDB00755 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 8.391232089 180.0422401 C01179 0 KKADPXVIOXHVKN-UHFFFAOYSA-N HMDB00707 4-[N-γ-L-glutamyl-)-p-(β-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan 15.58349966 155.0695552 C01162 0 PIGOPELHGLPKLL-YFKPBYRVSA-N 0 4-Amino-2-methyl-5-phosphomethylpyrimidine 14.50860448 154.026622 C00230 0 YQUVCSBJEUQKSH-UHFFFAOYSA-N HMDB01856 4-Coumarate 6.143381035 148.0735812 C03348 0 KYPWIZMAJMNPMJ-OMMKOOBNSA-N 0 4-Dodecylbenzenesulfonic Acid 19.23040807 134.0215909 C03064 0 SCSGVVIUUUPOOJ-GSVOUGTGSA-N 0 4-hydroxy-3-indolylmethyl-glucosinolate 19.23040807 134.0215909 C03064 0 SCSGVVIUUUPOOJ-GSVOUGTGSA-N 0 4-Hydroxybenzaldehyde 14.03398609 238.0688782 C01187 0 KYQCXUMVJGMDNG-UHFFFAOYSA-N 0 4-Hydroxyhexan-3-one 15.60127037 162.0528769 C01989 0 JUCRENBZZQKFGK-UHFFFAOYSA-N 0 4-Methyl-2-oxopentanoate 5.488982317 237.1001389 0 0 RHSUJRQZTQNSLL-UHFFFAOYSA-N HMDB32775 4-Oxoproline 6.924094557 116.0473369 C00141 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N HMDB00019 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline 6.924094557 116.0473369 C00141 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N HMDB00019 5-Dehydro-4-deoxy-D-glucarate 5.299312048 102.0680458 C08262 LMFA01020181 GWYFCOCPABKNJV-UHFFFAOYSA-N HMDB00718 5-exo-Hydroxy-1,2-campholide 4.160896996 214.1569366 C02367 LMFA01060091 DZHSPYMHDVROSM-UHFFFAOYSA-N HMDB10727 5-Hydroxypentanoate 17.44188984 185.9929761 C00197 0 OSJPPGNTCRNQQC-UWTATZPHSA-N HMDB00807 5-Methoxytryptophan 17.44188984 185.9929761 C00197 0 OSJPPGNTCRNQQC-UWTATZPHSA-N HMDB00807 5-Methylcytidine 12.36909042 176.0685044 C02123 LMFA01170064 LOLHYFQEDPGSHZ-AKGZTFGVSA-N 0 5-Methyltetrahydropteroyltri-L-glutamate 12.36909042 176.0685044 C02123 LMFA01170064 LOLHYFQEDPGSHZ-AKGZTFGVSA-N 0 5-Oxo-D-proline 17.03543108 153.993715 0 0 0 0 6-Acetamido-3-aminohexanoate 18.09293625 229.0587507 C04796 0 FNEGJFDTWWXQES-QTWONPPNSA-N 0 6-Hydroxymellein 7.407036124 375.1794453 0 0 0 0 6-Phospho-D-gluconate 13.5602125 219.0404798 C04556 0 PKYFHKIYHBRTPI-UHFFFAOYSA-N 0 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5.935852288 164.0473659 C00811 0 NGSWKAQJJWESNS-ZZXKWVIFSA-N HMDB02035 8,8-Dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 4.199425265 326.1917263 0 0 KWXICGTUELOLSQ-UHFFFAOYSA-N HMDB59915 9-mercaptodethiobiotin 15.74653676 464.0546271 0 0 UEJVZIAVACJAKK-WOJGMQOQSA-M 0 Acetoacetate 6.177669516 122.0367843 C00633 0 RGHHSNMVTDWUBI-UHFFFAOYSA-N HMDB11718 Acetophenazine 5.754597131 116.0837153 C02948 LMFA12000029 SKCYVGUCBRYGTE-UHFFFAOYSA-N 0 Acetyl-CoA 5.390598867 130.0630363 C00233 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N HMDB00695 Acetyl-maltose 10.11632683 129.0425984 C01877 0 HFXAFXVXPMUQCQ-BYPYZUCNSA-N 0 Adenylylselenate 4.608351558 191.0582465 C06725 0 IYHQVDIUZANYNW-UHFFFAOYSA-N 0 ADP 21.29218112 192.0271062 C00679 0 QUURPCHWPQNNGL-ZAFYKAAXSA-N 0 Ala-Ala-Asp-Pro 4.825877889 184.1098847 C03843 0 CLHVOQQIYBCJNZ-PRZNWYJVSA-N 0 Ala-Ala-Pro 7.384471371 118.0630267 C02804 LMFA01050010 PHOJOSOUIAQEDH-UHFFFAOYSA-N 0 Ala-Ala-Ser 7.414766362 234.1006489 0 0 KVNPSKDDJARYKK-JTQLQIEISA-N HMDB02339 Ala-Asn-Ser 10.57989838 257.1012145 0 0 ZAYHVCMSTBRABG-JXOAFFINSA-N HMDB00982 Ala-Asp-Asp-Gln 18.306279 717.2719498 C04489 0 HVRNKDVLFAVCJF-VJANTYMQSA-N HMDB12177 Ala-Gly-Pro 14.52210178 129.0426421 C02237 0 ODHCTXKNWHHXJC-GSVOUGTGSA-N HMDB00805 Ala-Gly-Pro-Pro 9.047500912 188.1161032 C03846 0 MBZWIPOSTWTKSV-UHFFFAOYSA-N 0 Ala-Gly-Pro-Ser 4.890997718 194.0578284 C02379 0 DHLPMLVSBRRUGA-RXMQYKEDSA-N 0 Ala-Leu-Trp-Val 18.28372012 276.0249423 C00345 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N HMDB01316 Ala-Leu-Val-Ser 12.70095988 402.163945 0 0 0 0 Ala-Lys-Met-Trp 4.621830164 304.1095341 0 LMPK12110020 RBKWJAHRWPDNPM-UHFFFAOYSA-N 0 Alanyl-Proline 8.421181762 246.1036802 0 0 ZARFDBYKHCOTRH-SFYZADRCSA-N 0 Alanyl-Tryptophan 15.96566637 102.0316606 C00164 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N HMDB00060 Ala-Pro 5.344065592 411.198257 C06807 0 FVHDZPDLOWZOOV-UHFFFAOYSA-N HMDB15196 Ala-Ser 12.24753625 809.1264195 C00024 LMFA07050029 ZSLZBFCDCINBPY-KMYLAXNMSA-N HMDB01206 Ala-Thr-Thr-Tyr 17.62459627 384.1266921 C02130 0 IJVLHLCOMOKFHH-DURRTVQMSA-N 0 Ala-Val-Asp-Ser 12.00154555 474.9644997 C05686 0 XCADVMZZFPIERR-KQYNXXCUSA-N HMDB04112 Ala-Val-Val-Pro 15.22349462 427.0298278 C00008 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N HMDB01341 Allysine 14.2656298 372.1640159 0 0 0 0 alpha-D-Galactosyl-N-acetyllactosamine 15.48194812 257.1375186 0 0 0 0 alpha-Irone 15.48194812 257.1375186 0 0 0 0 alpha-Ribazole 12.09139294 247.1164198 0 0 0 0 AMP 16.71856609 290.1228839 0 0 0 0 Apigenin 15.60437553 447.1593355 0 0 0 0 Apigeninidin 12.54830537 243.1218849 0 0 0 0 Arecoline 12.29183862 340.1745117 0 0 0 0 Arg-Ile-Ile-Trp 13.04632285 330.1538403 0 0 0 0 Arg-Leu-Thr-Tyr 8.805645451 487.2797381 0 0 0 0 Arg-Thr-Gln-Tyr 13.18193607 388.2319722 0 0 0 0 Asn-Leu-Pro-Pro 15.14645772 534.2609392 0 0 0 0 Asp-Asp-Asp-Pro 7.435556755 186.1004478 0 0 WPWUFUBLGADILS-UHFFFAOYSA-N HMDB28695 Asp-Cys-Cys-Ser 6.342510272 275.1269371 0 0 WUGMRIBZSVSJNP-UHFFFAOYSA-N HMDB28698 Asp-Glu-Glu-Glu 11.35512511 186.1005027 0 0 WPWUFUBLGADILS-WDSKDSINSA-N 0 Asp-Leu-Pro-Pro 13.21625377 176.079612 0 0 0 0 ATP 10.46647204 454.2068742 0 0 0 0 Azelaic acid 16.68737361 390.1753177 0 0 0 0 Bendiocarb 5.97677535 384.2374341 0 0 0 0 Benzoate 14.41943566 145.0739525 C01475 0 GFXYTQPNNXGICT-UHFFFAOYSA-N HMDB01263 beta-Alanyl-L-lysine 16.64723197 545.1961584 C04428 0 DOTQRWNRHKNWIL-MOBJFDSMSA-N 0 beta-Casomorphin (1-6) 16.64723197 545.1961584 C04428 0 DOTQRWNRHKNWIL-MOBJFDSMSA-N 0 Betaine 5.307196282 206.1670625 C09690 0 JZQOJFLIJNRDHK-UZPJXDOOSA-N HMDB35631 Bicozamycin 5.307196282 206.1670625 C09690 0 JZQOJFLIJNRDHK-UZPJXDOOSA-N HMDB35631 Bis-D-fructose 2',1:2,1'-dianhydride 7.804854377 278.1267303 C05775 0 HLRUKOJSWOKCPP-SYQHCUMBSA-N HMDB11112 BPH-674 13.40532234 347.0630945 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 butyrylcholine 13.40532234 347.0630945 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 CAPS 6.258663518 270.0529326 C01477 LMPK12110005 KZNIFHPLKGYRTM-UHFFFAOYSA-N HMDB02124 Carbetamide 7.391677693 254.0579807 C08574 0 ZKMZBAABQFUXFE-UHFFFAOYSA-O 0 carbidopa 7.391677693 254.0579807 C08574 0 ZKMZBAABQFUXFE-UHFFFAOYSA-O 0 Carnosifloside III 7.206556009 155.0946732 C10129 0 HJJPJSXJAXAIPN-UHFFFAOYSA-N HMDB30353 Carphenazine 16.53164961 586.3584775 0 0 0 0 Casimiroedine 18.64618754 551.3076785 0 0 0 0 CDP 22.08762937 566.2814176 0 0 0 0 CDP-DG(16:0/18:2(9Z,12Z)) 8.336502853 439.243235 0 0 0 0 cis-2-hydroxypenta-2,4-dienoate 15.57077736 460.1434456 0 0 0 0 cis-Aconitate 17.02802201 426.0885462 0 0 0 0 Citrate 16.45931385 520.163975 0 0 0 0 Clodronate 11.30992925 440.2273434 0 0 0 0 CMP 16.76685528 506.9961021 C00002 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N HMDB00538 CoA 11.06317833 188.1048382 C08261 LMFA01170054 BDJRBEYXGGNYIS-UHFFFAOYSA-N HMDB00784 CPX 8.078712233 223.0843938 C14433 0 XEGGRYVFLWGFHI-UHFFFAOYSA-N 0 CTP 7.354838509 122.0367968 C00180 0 WPYMKLBDIGXBTP-UHFFFAOYSA-N HMDB01870 Cyclic ADP-ribose 16.32072858 217.1426761 C05341 0 PLDCWKCPEXNWJH-ZETCQYMHSA-N HMDB60442 Cyclo(deltaAla-L-Val) 5.262257495 750.3594883 0 0 WUHXJZCLFYNVBB-JNYJHILGNA-N HMDB60168 Cys-Cys-Cys-Gly 10.92322019 117.0789551 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 Cysteinyl-Proline 10.92322019 117.0789551 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 Cytidine 10.77451936 302.1113155 C11259 0 WOUDXEYYJPOSNE-CJYLUKGNSA-N 0 D-4-Hydroxyphenylglycine 7.42868576 324.1059811 C04333 0 DKOQIDXJOZQKIG-IYDDCBTQSA-N 0 dADP 5.280606025 370.0729612 0 0 0 0 Daidzin 7.425176697 173.141639 0 0 YRIBGSCJIMXMPJ-UHFFFAOYSA-N HMDB13223 D-Alanyl-D-alanine 8.753807864 221.1085538 0 0 PJWWRFATQTVXHA-UHFFFAOYSA-N 0 dAMP 7.413886794 236.1159212 C11075 0 AMRQXHFXNZFDCH-VIFPVBQESA-N 0 d-biotin d-sulfoxide 7.691082706 226.095503 0 0 TZFNLOMSOLWIDK-JTQLQIEISA-N HMDB14336 Deamino-NAD+ 4.978184089 942.5186295 C08791 0 UHWXBWBOPABGIG-XRSBSPCNSA-N 0 Decanoic acid 5.967805944 411.1983886 0 0 DYCNETKPCXPXNW-UHFFFAOYSA-N HMDB15172 Deoxyguanidinoproclavaminic acid 4.393690879 417.1903153 C10577 0 CSFQQZOIHVWGMN-BBAXEOEJSA-N HMDB30274 Deoxyribose 17.41444656 403.0185177 C00112 0 ZWIADYZPOWUWEW-XVFCMESISA-N HMDB01546 D-Erythrose 3.784908339 488.7578292 0 0 SDCBTFIMVHXFSZ-GTSRJJEASA-N HMDB06972 Dethiobiotin 3.784908339 488.7578292 0 0 SDCBTFIMVHXFSZ-GTSRJJEASA-N HMDB06972 D-galactosylononitol 16.05968975 114.0317381 0 0 0 0 dGDP 18.54712637 174.0164789 C00417 0 GTZCVFVGUGFEME-IWQZZHSRSA-N HMDB00072 D-Glucarate 18.54712637 174.0164789 C00417 0 GTZCVFVGUGFEME-IWQZZHSRSA-N HMDB00072 D-Gluconic acid 18.54712637 174.0164789 C00417 0 GTZCVFVGUGFEME-IWQZZHSRSA-N HMDB00072 D-Glucono-1,5-lactone 6-phosphate 19.01090523 192.02712 C00158 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB00094 D-Glucosamine 14.33101873 243.8860287 0 0 ACSIXWWBWUQEHA-UHFFFAOYSA-N HMDB14858 D-Glucosamine 6-phosphate 14.33101873 243.8860287 0 0 ACSIXWWBWUQEHA-UHFFFAOYSA-N HMDB14858 D-Glucose 15.88405412 323.052082 C00055 0 IERHLVCPSMICTF-XVFCMESISA-N HMDB00095 D-Glucose 6-phosphate 15.88405412 323.052082 C00055 0 IERHLVCPSMICTF-XVFCMESISA-N HMDB00095 D-Glutamine 5.153141364 255.7053021 C00010 0 RGJOEKWQDUBAIZ-DRCCLKDXSA-N HMDB01423 D-Glyceraldehyde 5.153141364 255.7053021 C00010 0 RGJOEKWQDUBAIZ-DRCCLKDXSA-N HMDB01423 Dicyclohexyl disulfide 5.153141364 255.7053021 C00010 0 RGJOEKWQDUBAIZ-DRCCLKDXSA-N HMDB01423 Dihydroclavaminic acid 5.153141364 255.7053021 C00010 0 RGJOEKWQDUBAIZ-DRCCLKDXSA-N HMDB01423 Dihydronaringenin-O-sulphate 6.540496893 236.1274183 C13709 0 FFBDFADSZUINTG-UHFFFAOYSA-N 0 D-Phenylalanine 18.8598176 482.9850058 C00063 0 PCDQPRRSZKQHHS-XVFCMESISA-N HMDB00082 D-Ribose 5-phosphate 13.53144527 541.0604524 C13050 0 BQOHYSXSASDCEA-KEOHHSTQSA-N 0 D-Sedoheptulose 7-phosphate 13.53144527 541.0604524 C13050 0 BQOHYSXSASDCEA-KEOHHSTQSA-N 0 dTDP 6.024715188 168.0898425 C11846 0 NFYRGJUKSGFWQF-LURJTMIESA-N 0 Epsilon-(gamma-Glutamyl)-lysine 13.64880561 384.0593207 0 0 0 0 FA (12:1) Decenedioic acid 7.425965605 218.0723329 0 0 ZSRSLWKGWFFVCM-UHFFFAOYSA-N HMDB28783 FA (12:1) dodecenoic acid 11.36117354 243.0854307 C00475 0 UHDGCWIWMRVCDJ-XVFCMESISA-N HMDB00089 FA (13:2) tridecadienoic acid 11.36117354 243.0854307 C00475 0 UHDGCWIWMRVCDJ-XVFCMESISA-N HMDB00089 FA (14:1) tetradecenoic acid 19.95437144 167.0582333 C03493 0 LJCWONGJFPCTTL-SSDOTTSWSA-N 0 FA (17:0) 14.15717057 411.0345741 C00206 0 DAEAPNUQQAICNR-RRKCRQDMSA-N HMDB01508 FA (18:1) 7.429011651 416.1112236 C10216 LMPK12050013 KYQZWONCHDNPDP-QNDFHXLGSA-N HMDB33991 FA (18:2) 11.00076603 160.0847573 C00993 0 DEFJQIDDEAULHB-SYPWQXSBSA-N HMDB03459 FA (18:3) 11.00076603 160.0847573 C00993 0 DEFJQIDDEAULHB-SYPWQXSBSA-N HMDB03459 FA (8:0) octanoic acid 12.44339279 331.0681914 C00360 0 KHWCHTKSEGGWEX-RRKCRQDMSA-N HMDB00905 FA (8:1) octenal 7.417422648 260.0830981 0 0 KCSKCIQYNAOBNQ-YBSFLMRUSA-M 0 FA dimethyl(16:0) 7.417422648 260.0830981 0 0 KCSKCIQYNAOBNQ-YBSFLMRUSA-M 0 FA hydroxy (18:2) 7.417422648 260.0830981 0 0 KCSKCIQYNAOBNQ-YBSFLMRUSA-M 0 FA hydroxy(16:0) 16.80219371 664.0933144 C00857 0 SENPVEZBRZQVST-HISDBWNOSA-O HMDB01179 FA hydroxy(16:0)] hexadecanoic acid 4.102962924 172.1463548 C01571 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N HMDB00511 FA hydroxy(18:0) 14.27565162 228.1222551 C06656 0 UYADDEKIZFRINK-LURJTMIESA-N 0 FA hydroxy(18:1) 8.929089974 134.057977 C01801 0 PDWIQYODPROSQH-PYHARJCCSA-N HMDB03224 FA hydroxy(18:1)] 15.48848561 120.0423963 C01796 0 FMAORJIQYMIRHF-HERZVMAMSA-N HMDB02649 FA hydroxy(20:3) 8.673207179 214.1317363 C01909 0 AUTOLBMXDDTRRT-UHFFFAOYSA-N HMDB03581 FA hydroxy(6:0) 14.84804745 356.1320662 0 0 RSYNCMYDVZFZBP-NRORZAABSA-N 0 FA hydroxy(7:0) 16.77664555 427.02985 C00361 0 CIKGWCTVFSRMJU-KVQBGUIXSA-N HMDB00960 FA hydroxy(8:0) hydroxy-octanoic acid 17.65241818 210.0376733 C00818 0 DSLZVSRJTYRBFB-LLEIAEIESA-L 0 FA hydroxy(9:0) hydroxy-nonanoic acid 17.65241818 210.0376733 C00818 0 DSLZVSRJTYRBFB-LLEIAEIESA-L 0 FA methyl(12:0) dodecanoic acid 14.59453856 196.0582838 C00257 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N HMDB00625 FA methyl(14:0) 14.59453856 196.0582838 C00257 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N HMDB00625 FA methyl(15:0) tridecanedioic acid 17.71710335 258.014285 C01236 0 IJOJIVNDFQSGAB-SQOUGZDYSA-N HMDB01127 FA methyl(16:1) 17.71710335 258.014285 C01236 0 IJOJIVNDFQSGAB-SQOUGZDYSA-N HMDB01127 FA oxo(12:1) 13.39370728 179.0794454 C00329 0 MSWZFWKMSRAUBD-IVMDWMLBSA-N HMDB01514 FA oxo(14:1) cyclopentanebutanoic acid 16.27625746 259.0459039 C00352 0 XHMJOUIAFHJHBW-IVMDWMLBSA-N HMDB01254 FA oxo(16:0) 16.27625746 259.0459039 C00352 0 XHMJOUIAFHJHBW-IVMDWMLBSA-N HMDB01254 FA oxo(18:0) 13.15068212 180.0634203 C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 FA oxo(7:0) 17.026555 260.0298061 C00092 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N HMDB01401 FA oxo(9:0) oxo-nonanoic acid 12.23191286 146.0691281 C00819 0 ZDXPYRJPNDTMRX-GSVOUGTGSA-N HMDB03423 FA trihydroxy(18:1) 13.21117369 90.03167416 C00577 0 MNQZXJOMYWMBOU-VKHMYHEASA-N 0 FA(16:0) 7.423173856 230.116459 0 0 ODHAQPXNQDBHSH-UHFFFAOYSA-N HMDB41448 FA(16:1) 9.120727143 200.0797181 C06659 0 BONQGFBLZGPXMG-PIYBLCFFSA-N 0 FAD 7.743339712 354.0415363 0 0 IKBKWHISHDVLNO-UHFFFAOYSA-N HMDB59996 Formyl-5-hydroxykynurenamine 14.48260919 165.0790311 C02265 0 COLNVLDHVKWLRT-MRVPVSSYSA-N 0 Formylfusarochromanone 15.81516514 230.0191526 C00117 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N HMDB01548 Formylpyruvate 15.81516514 230.0191526 C00117 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N HMDB01548 Fumarate 16.41250914 290.0405335 C05382 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N HMDB01068 Galipine 16.41250914 290.0405335 C05382 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N HMDB01068 gamma-Glutamyl-gamma-aminobutyraldehyde 14.68618238 402.0231082 C00363 0 UJLXYODCHAELLY-XLPZGREQSA-N HMDB01274 Gamma-Glutamylglutamine 16.849078 275.1481127 0 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N HMDB03869 gamma-L-Glutamyl-D-alanine 5.497329307 200.1049525 0 LMFA01170032 XUNMWLWTZWWEIE-FNORWQNLSA-N HMDB00603 gamma-L-Glutamyl-L-cysteine 4.032667292 198.1619626 0 LMFA01030037 PAWGRNGPMLVJQH-ZHACJKMWSA-N HMDB10729 GDP 4.169782398 210.1619212 0 LMFA01030244 PTYZGNZCLHAQEB-BNFZFUHLSA-N 0 Gentisate aldehyde 3.95119367 226.1924935 0 LMFA01030047 IBYFOBGPNPINBU-OUKQBFOZSA-N HMDB10732 Gentisin 3.873604303 270.2559017 0 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N HMDB02259 Gln-Phe-Pro-Pro 3.859423841 282.255938 0 LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N 0 Gln-Pro-His-His 3.882917251 280.240293 0 LMFA01030115 QJKCKUNKNNYJNS-BNFZFUHLSA-N 0 Glu-Ala-Phe 3.884602039 278.2245979 0 LMFA01030140 FEWFGHQMEYATJR-XTEDJDMISA-N 0 Glu-Arg 7.202077274 144.1150045 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 Glu-Glu 4.177804705 126.1044485 0 LMFA06000029 LVBXEMGDVWVTGY-VOTSOKGWSA-N HMDB13809 Glu-Glu-Ile 4.373093723 284.2718265 0 LMFA01020043 ISAMPHAHOXYTOP-UHFFFAOYSA-N 0 Glu-Ile-Ser 3.948080819 296.2350235 0 LMFA01050110 NPDSHTNEKLQQIJ-ZJHFMPGASA-N 0 Glu-Ile-Thr 4.147436115 288.2301264 0 LMFA01050083 FEIUPFRYFFTGFY-UHFFFAOYSA-N 0 Glu-Ile-Val 3.955568219 272.2352423 0 LMFA01050047 JGHSBPIZNUXPLA-UHFFFAOYSA-N 0 Glu-Pro 3.904487337 300.2665879 0 LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N 0 Glu-Pro-Ser 3.848966657 294.2191592 0 LMFA01050309 AUBZNAUZNGCKAN-SDNWHVSQSA-N 0 Glu-Pro-Val 4.022548037 314.2458914 0 LMFA01050126 XEBKSQSGNGRGDW-JXMROGBWSA-N 0 Glu-Ser-Trp 3.877003028 322.2505737 0 LMFA03050007 IUKXMNDGTWTNTP-OAHXIXLCSA-N HMDB05045 Glutathione disulfide 7.197868672 132.0786282 0 LMFA01050011 NYHNVHGFPZAZGA-UHFFFAOYSA-N HMDB01624 Glu-Thr 4.720891197 146.0943252 0 LMFA01050016 RGMMREBHCYXQMA-UHFFFAOYSA-N 0 Glycerol 1-propanoate 5.968119224 160.10993 0 LMFA01050020 JKRDADVRIYVCCY-UHFFFAOYSA-N HMDB00711 Glycerone phosphate 5.930105031 174.1255284 0 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N 0 Glycerophosphoglycerol 3.947321539 214.1932634 0 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N 0 Glycyl-leucine 3.912170112 242.2245498 C16665 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N 0 Glycylproline 4.163093065 258.1830451 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N 0 GMP 3.901279011 268.2402025 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N 0 GTP 4.21731755 212.1412476 C16309 LMFA01060093 INMKWUNQKOWGEZ-VQHVLOKHSA-N HMDB37326 H2S2O3 3.941244228 238.1567821 0 LMFA02010010 LVQJNKFFJNUFNY-OPVGQWETSA-N 0 Harman 3.928453757 270.2194761 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N 0 Hexanoic acid 3.907119541 298.2508717 0 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N HMDB10736 Hexose phosphate 7.358580464 144.0786793 0 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N 0 His-Leu 4.857412948 172.1099556 0 LMFA01060022 SHDOPXQMNJDYDK-UHFFFAOYSA-N 0 homocapsaicin 4.857412948 172.1099556 0 LMFA01060022 SHDOPXQMNJDYDK-UHFFFAOYSA-N 0 Homogentisate 4.351694533 330.2404497 0 LMFA01050130 WWLVUQOGFYZQHT-JLHYYAGUSA-N 0 Hydroxypyruvate 3.890834475 256.2403007 C00249 LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N HMDB00220 Hymenoflorin 4.140897568 254.224707 C08362 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N HMDB03229 Hypoxanthine 4.140897568 254.224707 C08362 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N HMDB03229 IAA-94 11.08874468 785.1577557 C00016 0 VWWQXMAJTJZDQX-UYBVJOGSSA-N HMDB01248 Ile-Ala 7.638820511 208.0848776 C05647 0 CKAXPTWYSHDIBN-UHFFFAOYSA-N HMDB12948 Ile-Ala-Ile 4.386754997 320.1373434 0 0 ZSARLQOBZZVZSB-UHFFFAOYSA-N HMDB38970 Ile-Ala-Thr 15.05078855 116.0109595 C02150 0 YEZSWHPLZBZVLH-UHFFFAOYSA-N 0 Ile-Gly-Met 16.54212094 116.0109881 C00122 0 VZCYOOQTPOCHFL-OWOJBTEDSA-N HMDB00134 Ile-Gly-Val 4.985507541 323.1521785 C10683 0 JOJJOVBSZOUHPU-UHFFFAOYSA-N 0 Ile-Lys 11.48363147 216.1109628 C15700 0 JZNLEPLZUABCSQ-ZETCQYMHSA-N 0 Ile-Met-Ser 15.4995064 275.1121072 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738 Ile-Pro-Pro 15.4995064 275.1121072 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738 Ile-Ser-Val 15.14343208 218.0902973 C03738 0 WQXXXVRAFAKQJM-UHNVWZDZSA-N HMDB06248 Ile-Tyr 15.14343208 218.0902973 C03738 0 WQXXXVRAFAKQJM-UHNVWZDZSA-N HMDB06248 Ile-Val 14.18226043 250.0624088 C00669 0 RITKHVBHSGLULN-WHFBIAKZSA-N HMDB01049 Ile-Val-Pro-Ser 14.18226043 250.0624088 C00669 0 RITKHVBHSGLULN-WHFBIAKZSA-N HMDB01049 Imidazol-4-ylacetate 18.4595585 443.0248809 C00035 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N HMDB01201 IMP 5.938380843 138.0317076 C05585 0 CLFRCXCBWIQVRN-UHFFFAOYSA-N HMDB04062 indole-3-acetyl-valine 8.204078778 258.0528388 C10066 0 XOXYHGOIRWABTC-UHFFFAOYSA-N HMDB31760 Indoleacrylicacid 7.412967049 487.2440755 0 0 0 0 Indolelactate 10.93877101 258.619939 0 0 0 0 Indolepyruvate 10.93877101 258.619939 0 0 0 0 Inosine 8.711862535 365.1590086 0 0 0 0 Jubanine B 16.482972 303.1546031 0 0 0 0 L,L-Cyclo(leucylprolyl) 16.482972 303.1546031 0 0 0 0 L-2-Aminoadipate 6-semialdehyde 17.65304711 276.0960757 C01425 0 KOSRFJWDECSPRO-WDSKDSINSA-N 0 Lactose 14.71489112 389.1799199 0 0 0 0 L-Alanine 12.46366561 347.1694054 0 0 0 0 L-Arginine 11.31397307 361.1849506 0 0 0 0 L-Aspartate 9.247153439 359.2057115 0 0 0 0 L-beta-aspartyl-L-leucine 15.16571698 244.1059188 0 0 0 0 L-beta-aspartyl-L-threonine 15.45070127 331.1378044 0 0 0 0 L-Cladinose 12.76804243 343.1742382 0 0 0 0 L-Erythrulose 7.449341672 420.1649014 0 0 0 0 Leucyl-Hydroxyproline 17.3063487 612.15247 C00127 0 YPZRWBKMTBYPTK-BJDJZHNGSA-N HMDB03337 Leucyl-leucine 17.3063487 612.15247 C00127 0 YPZRWBKMTBYPTK-BJDJZHNGSA-N HMDB03337 Leu-Pro-Pro 15.13033651 248.1009142 0 0 0 0 Leu-Tyr 5.136310683 148.0736409 0 0 AALUCPRYHRPMAG-UHFFFAOYNA-N HMDB31639 Leu-Val-Pro 15.41482987 169.9980006 C00111 0 GNGACRATGGDKBX-UHFFFAOYSA-N HMDB01473 L-gamma-glutamyl-L-isoleucine 12.58396881 246.0504105 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0 L-Glutamate 8.688016416 188.1160885 C02155 0 DKEXFJVMVGETOO-LURJTMIESA-N HMDB00759 L-Glutamine 12.82423019 172.0848121 0 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N HMDB00721 L-Histidine 16.86964534 363.0582821 C00144 0 RQFCJASXJCIDSX-UUOKFMHZSA-N HMDB01397 Lithocholate3-O-glucuronide 16.86964534 363.0582821 C00144 0 RQFCJASXJCIDSX-UUOKFMHZSA-N HMDB01397 LL-2,6-Diaminoheptanedioate 19.94221595 522.991123 C00044 0 XKMLYUALXHKNFT-UUOKFMHZSA-N HMDB01273 L-Leucine 22.11491099 113.9445857 C05529 0 DHCDFWKWKRSZHF-UHFFFAOYSA-N HMDB60293 L-Lysine 5.588928299 182.0845757 C09209 0 PSFDQSOCUJVVGF-UHFFFAOYSA-N HMDB35196 L-Methionine 5.094453755 116.0837238 C01585 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N HMDB00535 L-Methionine S-oxide 16.12412169 260.0298173 C02965 0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N 0 L-Phenylalanine 16.12412169 260.0298173 C02965 0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N 0 L-Proline 7.958742135 268.1535235 C05010 0 MMFKFJORZBJVNF-UHFFFAOYSA-N HMDB28889 L-Serine 3.892919218 319.2147907 0 0 JKIHLSTUOQHAFF-VQHVLOKHSA-N HMDB36329 L-Tryptophan 9.639468603 168.0422331 C00544 0 IGMNYECMUMZDDF-UHFFFAOYSA-N HMDB00130 L-Tyrosine 9.639468603 168.0422331 C00544 0 IGMNYECMUMZDDF-UHFFFAOYSA-N HMDB00130 L-Valine 16.1922609 104.0109855 C00168 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N HMDB01352 Lys-Ala-Pro 16.1922609 104.0109855 C00168 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N HMDB01352 LysoPA(16:0) 4.179912078 280.1311061 C09480 0 CZSKPULURGIUQE-BOLSYAAGSA-N 0 LysoPA(18:2) 9.757028928 136.0385359 C00262 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157 LysoPE(18:1) 7.421545587 356.0574327 C13703 0 RNOJGTHBMJBOSP-KRWDZBQOSA-N 0 Lys-Pro 7.421545587 356.0574327 C13703 0 RNOJGTHBMJBOSP-KRWDZBQOSA-N 0 Lys-Ser 7.413356498 202.1317875 0 0 0 0 Lys-Val 5.917266008 315.2160455 0 0 0 0 Maltose 7.413174037 303.1796758 0 0 0 0 Mannitol 5.939729429 319.1558671 0 0 0 0 mercapto-2-propanol 7.383153005 287.1845887 0 0 0 0 Mesaconate 12.13931954 259.1894628 0 0 0 0 meso-Tartaric acid 7.395318242 349.1671485 0 0 0 0 meta-O-Dealkylated flecainide lactam 7.415098428 325.2000826 0 0 0 0 Methyl 2-diazoacetamidohexonate 7.392557233 317.1952773 0 0 0 0 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 7.41212735 294.157943 0 0 0 0 Met-Val 5.936118561 230.1630627 0 0 BCXBIONYYJCSDF-CIUDSAMLSA-N 0 N-(6-Aminohexanoyl)-6-aminohexanoate 8.637413831 414.2476527 0 0 0 0 N2-Succinyl-L-arginine 6.579549008 126.042931 0 0 PRJKNHOMHKJCEJ-UHFFFAOYNA-N HMDB60261 N2-Succinyl-L-ornithine 6.579549008 126.042931 0 0 PRJKNHOMHKJCEJ-UHFFFAOYNA-N HMDB60261 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 15.39225097 348.0472461 C00130 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N HMDB00175 N5-acetyl-N5-hydroxy-L-ornithine 4.793166665 274.131304 0 0 AZEGJHGXTSUPPG-UHFFFAOYSA-M 0 N6-(1,2-Dicarboxyethyl)-AMP 11.13263891 187.0633845 0 0 SXOUIMVOMIGLHO-AATRIKPKSA-N HMDB00734 N6-(L-1,3-Dicarboxypropyl)-L-lysine 8.090420465 205.0738825 C02043 0 XGILAAMKEQUXLS-UHFFFAOYSA-N HMDB00671 N6-Acetyl-L-lysine 7.453545308 203.0583152 C00331 0 RSTKLPZEZYGQPY-UHFFFAOYSA-N HMDB60484 N6-Acetyl-N6-hydroxy-L-lysine 10.47346589 268.0807013 C00294 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N HMDB00195 N-Acetyl-D-glucosamine 6-phosphate 8.562296588 729.3515006 0 0 FJSKSYVNULWVAZ-XTQSDGFTNA-N HMDB30206 N-Acetyl-D-mannosaminolactone 5.032710794 210.1368196 0 0 SZJNCZMRZAUNQT-UHFFFAOYSA-N HMDB34276 N-Acetylglutamine 16.16275777 145.0739822 C04076 0 GFXYTQPNNXGICT-YFKPBYRVSA-N HMDB59595 N-Acetyl-L-aspartate 15.4256399 342.1163582 C00243 0 GUBGYTABKSRVRQ-XLOQQCSPSA-N HMDB00186 N-Acetyl-L-glutamate 14.46501002 89.04770056 C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161 N-Acetyl-L-glutamate 5-semialdehyde 24.1490264 174.1116903 C00062 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N HMDB00517 N-Acetyl-L-leucine 15.10235001 133.0375277 C00049 0 CKLJMWTZIZZHCS-REOHCLBHSA-N HMDB00191 N-Acetyl-L-phenylalanine 15.11906381 246.1217302 0 0 IYJILWQAFPUBHP-UHFFFAOYSA-N HMDB11166 N-Acetylmethionine 15.78404399 234.0852728 0 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N HMDB11169 N-Acetylneuraminate 15.78404399 234.0852728 0 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N HMDB11169 N-Acetylornithine 4.738390962 176.104839 C11917 0 YHVUVJYEERGYNU-SBEGJHHSSA-N 0 NAD+ 4.738390962 176.104839 C11917 0 YHVUVJYEERGYNU-SBEGJHHSSA-N 0 NADP+ 4.738390962 176.104839 C11917 0 YHVUVJYEERGYNU-SBEGJHHSSA-N 0 N-arachidonoyl alanine 13.44476035 120.0422272 C02045 0 UQPHVQVXLPRNCX-UHFFFAOYSA-N HMDB06293 N-Formimino-L-glutamate 5.98599814 244.1426153 0 0 JCCZCUUYYHWRGX-UHFFFAOYSA-N HMDB28930 N-hydroxy DAP 5.945300623 244.1786988 C11332 0 LCPYQJIKPJDLLB-UHFFFAOYSA-N HMDB28933 nicotinamide guanine dinucleotide 6.180592788 325.2001779 0 0 0 0 NicotinamideN-oxide 5.969078285 294.1580445 0 0 LHSGPCFBGJHPCY-UHFFFAOYSA-N HMDB28941 Nonate 7.376526743 327.2160648 0 0 0 0 N-Succinyl-L-glutamate 11.87426702 260.1372086 0 0 SNCKGJWJABDZHI-UHFFFAOYSA-N HMDB11170 N-Undecanoylglycine 11.87426702 260.1372086 0 0 SNCKGJWJABDZHI-UHFFFAOYSA-N HMDB11170 N-Undecylbenzenesulfonic acid 14.77146606 147.0531825 C00025 0 WHUUTDBJXJRKMK-VKHMYHEASA-N HMDB00148 N-α-acetyl lysine methyl ester 14.77146606 147.0531825 C00025 0 WHUUTDBJXJRKMK-VKHMYHEASA-N HMDB00148 O-Acetyl-L-homoserine 14.65700094 146.0691528 C00064 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 O-Acetyl-L-serine 14.65700094 146.0691528 C00064 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 Octadecanoic acid 14.44958828 155.0695197 C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177 Oleoyl-CoA 14.44958828 155.0695197 C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177 Ophthalmicacid 5.280223573 552.3283767 0 0 GIQXKAXWRLHLDD-VOJQCDQYSA-N HMDB02513 Orotate(Fragment) 18.05645914 190.0953849 C00666 LMFA01170102 GMKMEZVLHJARHF-WHFBIAKZSA-N HMDB01370 Orthophosphate 10.46734077 131.0946297 C00123 0 ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687 Oxalate 22.76208342 146.1055178 C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB00182 PA(32:1) 11.33418209 149.0510741 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 PA(32:2) 11.33418209 149.0510741 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 PA(34:1) 13.28623488 165.0462799 C02989 0 QEFRNWWLZKMPFJ-YGVKFDHGSA-N HMDB02005 PA(34:2) 9.613054652 165.0790292 C00079 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159 Pantothenate 12.52422007 115.0633245 C00148 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 P-DPD 12.52422007 115.0633245 C00148 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 PE(32:0) 15.46215473 105.0426143 C00065 0 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187 PE(32:1) 15.46215473 105.0426143 C00065 0 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187 PE(32:2) 11.30853834 204.0900197 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 PE(34:1) 11.30853834 204.0900197 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 PE(36:2) 12.733457 181.0739778 C00082 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158 penem CGP31608 11.86743911 117.078972 C00183 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883 Pentanoate 11.86743911 117.078972 C00183 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883 PG(16:1(9Z)/16:1(9Z)) 15.51155664 314.195736 0 0 0 0 PG(30:1) 4.144303145 410.2435564 C00416 LMGP10050006 YNDYKPRNFWPPFU-GOSISDBHSA-N HMDB07853 PG(32:1) 4.0897106 434.2438953 C00416 LMGP10050017 ZQTAMPRZFOOEEP-KKFOGOCZSA-N HMDB07856 PG(32:2) 4.484607509 479.3015429 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N 0 PG(33:1) 15.30564376 243.1583192 0 0 AIXUQKMMBQJZCU-IUCAKERBSA-N 0 PG(34:1) 16.45118836 233.1376583 0 0 0 0 PG(34:3) 13.26741256 245.1739465 0 0 YQAIUOWPSUOINN-UHFFFAOYSA-N HMDB28964 PG(36:2) 15.86783638 342.1164003 C00208 0 GUBGYTABKSRVRQ-PICCSMPSSA-N HMDB00163 phe-FMDP 13.88684974 182.0791002 C00392 0 FBPFZTCFMRRESA-UHFFFAOYSA-N HMDB00765 Phe-Gly 6.20575458 92.02933627 0 0 FETFXNFGOYOOSP-UHFFFAOYSA-N 0 Phe-Gly-Pro-Pro 19.96607768 130.0267059 C01732 LMFA01170116 HNEGQIOMVPPMNR-NSCUHMNNSA-N HMDB00749 Phenylacetylglycine 20.31852301 150.0164801 C00552 0 FEWJPZIEWOKRBE-XIXRPRMCSA-N 0 Phenylalanyl-Threonine 5.273929624 346.1143572 0 0 OIOMUGZSHNAEMH-UHFFFAOYNA-N HMDB60832 Phenylalanyl-Tyrosine 7.553672052 213.1112968 C01223 0 OZHCMJTXDLRZPF-ZETCQYMHSA-O 0 Phenyllactate 4.218206213 396.2508918 0 LMFA01040054 SGTSZTLPOBUMKG-CXQIITPCSA-N 0 Phenylpropanoate 5.96205785 248.1191402 0 0 0 0 Phenylpyruvate 5.030917924 244.1786926 C01255 LMFA00000009 IWENLYKHSZCPRD-UHFFFAOYSA-N 0 Phe-Thr 5.030917924 244.1786926 C01255 LMFA00000009 IWENLYKHSZCPRD-UHFFFAOYSA-N 0 Phe-Tyr 15.25800944 274.1276722 C03296 0 UMOXFSXIFQOWTD-LURJTMIESA-N 0 Phosphoenolpyruvate 15.25800944 274.1276722 C03296 0 UMOXFSXIFQOWTD-LURJTMIESA-N 0 Phytuberin 15.45080689 232.1059466 C03415 0 VWXQFHJBQHTHMK-LURJTMIESA-N HMDB01199 PI(32:3) 15.45080689 232.1059466 C03415 0 VWXQFHJBQHTHMK-LURJTMIESA-N HMDB01199 Picolinamide 10.96006351 216.0747396 0 0 IXTGTEFAVXEHRV-HRJJCQLASA-N 0 PIPES 13.64664089 190.0953683 0 0 0 0 p-Menthane-3,8-diol 18.78908841 463.0746689 C03794 0 OFBHPPMPBOJXRT-VWJPMABRSA-N HMDB00536 Polypropylene glycol (m w 1,200-3,000) 18.78908841 463.0746689 C03794 0 OFBHPPMPBOJXRT-VWJPMABRSA-N HMDB00536 Pro-Arg 15.19922295 276.1327078 C00449 0 ZDGJAHTZVHVLOT-YUMQZZPRSA-N HMDB00279 Proclavaminic acid 14.50426892 188.1161324 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 PS(18:0) 14.50426892 188.1161324 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 Pseudouridine 9.522682699 204.1111885 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 Pyridoxal phosphate 9.522682699 204.1111885 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 Pyridoxamine phosphate 14.71739909 301.0563193 C00357 0 BRGMHAYQAZFZDJ-RTRLPJTCSA-N HMDB01062 Pyrimidine nucleoside 14.71739909 301.0563193 C00357 0 BRGMHAYQAZFZDJ-RTRLPJTCSA-N HMDB01062 Pyrophosphate 14.13200527 219.0742065 C03776 0 NELQYZRSPDCGRQ-XZBKPIIZSA-N 0 Pyruvate 10.36821041 188.0798614 0 0 KSMRODHGGIIXDV-UHFFFAOYSA-N HMDB06029 Raffinose 14.9287679 175.0480674 C01042 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N HMDB00812 Rishitin 14.33561737 189.0638386 C00624 0 RFMMMVDNIPUKGG-YFKPBYRVSA-N HMDB01138 S-Adenosyl-L-homocysteine 14.33561737 189.0638386 C00624 0 RFMMMVDNIPUKGG-YFKPBYRVSA-N HMDB01138 S-Adenosyl-L-methionine 9.568730258 173.0688899 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 Scytalone 9.568730258 173.0688899 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 Secobarbital 9.568730258 173.0688899 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 Sedoheptulose 7.368018166 173.1052579 C02710 0 WXNXCEHXYPACJF-ZETCQYMHSA-N HMDB11756 Serinyl-Serine 7.368018166 173.1052579 C02710 0 WXNXCEHXYPACJF-ZETCQYMHSA-N HMDB11756 sn-glycero-3-Phospho-1-inositol 5.551129091 207.0895516 C03519 0 CBQJSKKFNMDLON-JTQLQIEISA-N HMDB00512 sn-glycero-3-Phosphoethanolamine 5.551129091 207.0895516 C03519 0 CBQJSKKFNMDLON-JTQLQIEISA-N HMDB00512 sn-Glycerol 3-phosphate 7.404606247 191.0616624 C02712 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N HMDB11745 Subaphyllin 7.404606247 191.0616624 C02712 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N HMDB11745 Suberic acid 13.38572083 309.1059292 C00270 0 SQVRNKJHWKZAKO-LUWBGTNYSA-N HMDB00230 Succinate 14.98958578 174.1004762 C00437 0 JRLGPAXAGHMNOL-LURJTMIESA-N HMDB03357 Succinate semialdehyde 14.98958578 174.1004762 C00437 0 JRLGPAXAGHMNOL-LURJTMIESA-N HMDB03357 Succinyl-CoA 13.58960633 663.1095715 C00003 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O HMDB00902 Sucrose 13.58960633 663.1095715 C00003 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O HMDB00902 Sulfate 16.8878302 743.0763097 C00006 0 XJLXINKUBYWONI-NNYOXOHSSA-O HMDB00217 Sulfoacetate 3.767191499 375.2761955 0 LMFA08020153 ZECSOKFEQQDUCP-GDYZQIPQSA-N 0 Tetraacetylethylenediamine 14.42084022 174.0641191 C00439 0 NRXIKWMTVXPVEF-BYPYZUCNSA-N HMDB00854 Tetradecanoic acid 12.29783948 206.0901267 0 0 YCDSWADGJKMVHC-UHFFFAOYSA-M 0 Thr-Ala-Ala 16.19627887 679.103172 0 0 NCFRZZVNRVEQJK-OLRWKSFRSA-N 0 Thymine 16.19627887 679.103172 0 0 NCFRZZVNRVEQJK-OLRWKSFRSA-N 0 trans-Aconitate 14.32183085 138.0429106 0 0 USSFUVKEHXDAPM-UHFFFAOYSA-N HMDB02730 trans-Hexadec-2-enoyl-CoA 5.570076044 188.1048704 0 0 FNZSVEHJZREFPF-ZETCQYMHSA-N HMDB11717 Trifluoroacetic acid 18.12967944 247.0692579 C05931 0 JCNBNOQGFSXOML-YFKPBYRVSA-N 0 Trimetaphosphate 4.481632996 243.1834771 0 0 0 HMDB13286 Trp-Ala 4.873836491 312.1761406 0 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N HMDB32549 Trp-Ser 4.873836491 312.1761406 0 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N HMDB32549 Tryptophyl-Proline 4.873836491 312.1761406 0 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N HMDB32549 Tyrosyl-Valine 6.307432671 202.1318467 0 0 0 0 UDP 9.161738926 161.0688451 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 UDP-2,3-diacetamido-2,3-dideoxy-α-D-glucuronate 10.69883592 147.0532234 C00979 0 VZXPDPZARILFQX-BYPYZUCNSA-N HMDB03011 UDP-glucose 3.855907466 284.2717984 C01530 LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N HMDB00827 UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate 5.152345567 515.6804202 C00510 LMFA07050055 XDUHQPOXLUAVEE-ZXQNDDKTSA-N HMDB01322 UDP-N-acetyl-D-galactosamine 13.13983988 289.127512 0 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N HMDB05765 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6- diaminopimelate 8.360623844 112.0272554 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine 14.05695062 97.9770276 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine 14.05695062 97.9770276 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 UMP 14.05695062 97.9770276 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 Uracil 18.62849991 89.99534799 C00209 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N HMDB02329 Urate 18.62849991 89.99534799 C00209 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N HMDB02329 Uridine 3.808668957 646.4575472 0 LMGP10010019 0 0 Urocanate 3.819116659 644.4419542 0 LMGP10010058 0 0 Ursodiol 3.874628081 674.488866 0 LMGP10010007 0 0 UTP 3.845773859 672.4738593 0 LMGP10010023 0 0 Val-Gly-Pro 8.401283396 219.111004 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210 Val-Pro-Arg 13.57717077 212.0085679 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-L 0 Val-Tyr 4.08710737 691.5135813 0 0 0 0 Val-Val 4.038565134 689.4990381 0 0 0 0 Val-Val-Pro 4.054608329 687.4835227 0 0 0 0 Valyl-Phenylalanine 4.031497517 717.53075 0 0 DVXMEPWDARXHCX-OTMQOFQLSA-N HMDB09055 Xanthine 4.012294574 743.5464258 C00350 LMGP02010034 VHHMKXOBDPAFKC-HWQBUQMOSA-N HMDB09026 Xanthosine 5'-phosphate 12.64966411 244.0516908 0 0 0 0 α,α'-Trehalose 6-phosphate 6.004268357 102.0680474 C00803 LMFA01010005 NQPDZGIKBAWPEJ-UHFFFAOYSA-N HMDB00892 METABOLITES_END #END