#METABOLOMICS WORKBENCH Maythamhussein_77_20241017_155549 DATATRACK_ID:5293 STUDY_ID:ST003521 ANALYSIS_ID:AN005782 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 POSITIVE 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 Cyclo(deltaAla-L-Val) 6215 0 0 6578 0 242894 154046 168646 124542 53493 92243 53262 87666 171477 101337 176267 139319 84227 79581 49151 93152 145526 79556 112303 114610 105291 112527 204913 231490 92837 197052.0313 108951.1953 81249.46094 87480.0625 123655.0391 126680.7734 283883.5625 108648.9219 124649.4766 174499.5938 97225.71094 105998.0781 164863.0781 191563.4063 190201.0313 161752.0625 145807.3594 118014.9063 89658.61719 141001.1875 142879.5469 105461.7969 127822.75 131801.5938 198292.0156 178590.2344 150243.7188 186427.9063 NAD+ 0 0 0 0 0 269335 245153 272397 103914 728647 1041895 545082 664947 691636 494411 1045504 523443 2462609 1853142 2863889 2589688 4392397 3600177 2918498 3634049 3323800 3089730 3850464 3037766 376572 572184.5 565802.375 266441.9688 778306.25 1001749.375 1397452.125 1102402.25 339930.4688 1196547.375 907930.625 795191 2911500 7399174.5 7460723 6990132.5 2121001.25 2678745 1763675.625 2689393.5 2559204 3136110.75 2291058.5 3510894.25 2645527.25 2508316.5 1178128.75 2069607.25 2176778.75 L-Histidine 0 10956 15116 14794 15238 4092780 3186030 2806317 2618657 6716791 9125065 9119533 6740893 8625926 6210365 8651962 5831566 16579367 11282147 12403967 13249033 22400608 24513314 28517912 21350188 20003256 26129702 26508302 22925116 3185256 5971839 4779306 4247503.5 3610462.25 4450253 5258312.5 8035977 7115240.5 4598040.5 7046856.5 3394566.25 22887198 29458056 29914006 29430062 14039528 13508437 10819203 18653118 13881013 19837358 18148504 25256764 24864440 23373034 11834233 16841876 18832718 N6-(L-1,3-Dicarboxypropyl)-L-lysine 0 0 0 0 0 39571 30517 32704 18705 302044 307281 328286 274836 178102 136181 260265 121324 519604 493273 574846 791196 1045980 1109052 818356 865472 653416 484125 606544 511113 109115 155194.8281 140285.4219 91855.88281 77125.46094 88853.94531 117528.8906 49969.74609 121304.9688 176524.1719 226007.9219 177302.0625 428369.0625 539713.0625 507026.7813 560528.5 445823.5 559715 442158.4688 678748.9375 677030.3125 767374 777773.25 897900.125 775821.8125 477587.8125 253750.8281 491507.9063 377015.8125 L-Methionine S-oxide 0 0 0 0 0 408919 307091 268086 134215 287230 518694 214329 308135 480131 308295 495781 326600 604226 434301 566655 579741 964206 761944 786731 977177 742540 1076234 1131616 976135 134823 352684.2188 137481.4219 195030.7031 271050.1563 323567.125 406172.5 455437.5625 238391.875 483182.75 655633.75 385638.4375 1777155.125 4109213.5 4051265.75 4073920.5 777523.375 870344.3125 582972.75 956473.9375 849661.3125 1561587.625 1071355.125 1710618.75 1324169.125 1460552.125 629170.1875 1075313.375 1265032.75 2-Amino-5-phosphopentanoic acid 0 0 0 0 0 11224 18714 8648 0 0 0 0 0 0 0 0 0 102394 115347 127460 156063 98591 90807 69423 93251 47950 61821 50447 30875 9488 0 0 0 51172.4375 77599.15625 69221.78906 101792.7188 12894.63184 47099.48828 23418.44531 23289.95703 73301.0625 142124.1719 126796.3125 118086.625 55419.73047 106334.2188 86252.96875 115084.2891 102024.8125 65689.89844 114662.3984 79804.51563 78594.74219 56974.94922 21545.06641 14871.47852 33408.33594 L-2-Aminoadipate 6-semialdehyde 29937 17201 22360 18623 26218 80719 48315 51969 33699 72815 122081 71330 95048 106063 63230 100504 59432 116724 138440 136407 145458 217731 232017 142695 215830 218151 169950 185872 235271 56746 60382.29688 62203.10547 42254.375 61250.55078 81524.77344 89646.09375 105489.7734 70895.45313 136460.2031 94872.52344 94391.91406 138677.7031 148402.5469 159122.0313 160859.4219 137558.4063 124726.1406 116616.0469 138127.4844 162331.0156 195823.5469 156753.6406 200770.9688 181806.5938 187498.0781 121832.0313 125820.6328 158693.3438 D-Glucosamine 0 0 0 0 0 214230 188708 172802 98742 283370 532256 305816 251362 338493 243661 404644 225029 1205745 741004 866765 836290 976276 981404 1290263 1142510 650391 1155023 1085850 764264 157148 263205.25 310843.8125 106922.0078 181726 280909.6563 349785.6563 309318.3438 164213.8906 354902.9688 326088.4688 181334.5625 1695197.375 2714650.5 2665013.5 3064712 712112.5625 784904.375 514959 816010.25 680412.75 772316.25 878379.5 1171778.75 963793.875 927419 262885.125 316653.125 487426.875 Formyl-5-hydroxykynurenamine 0 0 0 0 0 64968 25948 21425 19484 30588 72684 29216 57396 59864 40824 74758 58955 80790 72261 68496 79818 111748 105643 107319 179252 108744 135659 123061 155157 0 27800.46875 38511.14453 17738.84766 17482.28906 35326.67188 54556.62891 70261.28906 34458.71484 62697.08203 78216.95313 49661.88281 165968.8125 244600.3906 249224.7344 231654.6719 86726.78906 82885.23438 49011.43359 79815.01563 60008.98438 123677.1172 105179.1094 118193.1328 112581.0781 145976.6563 89810.02344 111467.1016 148429.9219 Indoleacrylicacid 0 0 0 0 0 164319 143328 103049 108019 286070 400393 249052 283072 342617 296214 373609 292954 694464 538673 576503 563857 780590 797157 833728 801330 693236 1056828 919664 938760 166276 272988.8438 204430.5156 143235.0156 198372.0156 251599.4219 284159.875 384011.9688 236522.6719 347302.9063 363862.2188 274639.125 920922.5625 1625513.625 1769581 1810334.125 555598.9375 587049.9375 373994.9063 625836.1875 522998.4063 631072.4375 635030.5625 743182 697495.625 763721.1875 455289.2188 558329.75 636850.3125 Gln-Pro-His-His 0 0 0 0 0 274474 149766 196982 136672 273064 420784 243889 296614 251777 225828 485830 225449 606974 621932 797726 823821 684452 682153 746387 963078 486558 503038 776117 720688 185147 255368.5781 340855.4688 186179.9688 197996.7813 176879.7031 273231.3125 289032.5 170233.1406 196827.1563 334493.625 155702.875 386151.4688 402346.5625 354011.75 348881.25 526057.0625 1178390.875 1012390.938 929146.25 847803.8125 657505.3125 535545.25 921640.875 827733.5 510070.125 263603.2813 373642.7813 499004.125 1,6-anhydro-N-acetylmuramate 19383 0 0 15656 0 159694 222957 246475 178822 208951 237917 190438 249728 292673 336180 226382 264382 443963 331631 457979 505645 272411 266485 301057 315926 189732 295567 247358 144490 251053 216165.1719 339886.6563 317651.5 513024.0313 620721.75 754682.375 1054005.125 324754.5625 636336.5625 652709.1875 553809.4375 2716046 490059.3438 527350.25 537212.25 493097.2813 617145.0625 476714.6875 612405 506788.1875 352351.1875 403477.6875 439974.3125 459863.4375 421238.9375 534918.9375 362823.5625 420443.3438 D-4-Hydroxyphenylglycine 0 84094 56717 44004 49265 95173 115547 135127 75371 172116 163464 177598 156380 167626 146984 143870 156025 128533 94555 105728 125281 128517 132866 86773 132598 122004 115969 137348 127045 151028 158198.3281 157642.8125 169184.3438 121109.0703 125885.3047 118702.4688 133993.5 119254.2188 158685.1094 139516.6875 157459.0313 130728.9922 133209.4531 147352.4375 132384.3438 133753.7969 151506.4375 130965 128912.9844 158709.9219 122721.0313 131241.7188 134080.1875 121584.7969 139604.9219 144022.5156 129060.8281 145212.7656 L,L-Cyclo(leucylprolyl) 0 0 0 4509 0 368382 405220 286696 610602 264733 349972 228561 354252 542940 502817 415488 538858 412543 353497 211187 365441 265688 303800 908395 258353 231685 681690 530047 472691 173008 249783.4531 265476.2813 446786.3438 234451.6719 321402.75 288099.4375 890689.0625 505570.0938 281306.4063 614295.9375 232889.7344 162267.8125 478549.375 507665.5 542144.8125 405383.8125 295616.875 410593.3438 270008.25 358003.5938 288178.4688 324089.6875 381293.3125 510735 585617 600033.0625 473565.1563 609918.1875 Picolinamide 16826 24456 25783 39472 35033 42989 74897 75417 59966 181050 186474 158759 170847 165349 143477 211406 223318 383016 308863 501153 626232 431181 547065 613637 681846 548860 456077 652256 558725 97562 97744.00781 136725.5469 95660.59375 116532.1641 183493.4219 254118.5156 398877.9688 74271.57031 257091.375 216108.2969 189256.4844 276212.6875 379535.25 418437.9688 437146.9375 535021.5625 405595.75 373131.9063 492472.4063 542654 306942.6875 507666.8438 659982.375 623721.1875 229548.5938 213990.3906 409234.5 433141.8125 N-Formimino-L-glutamate 0 0 0 0 0 47102 52541 42792 24039 372843 541247 351004 253402 627853 442422 493812 341685 686917 421547 412407 613911 926745 1003573 736114 750139 1460848 2079241 1511156 1252005 116365 195630.9375 156457.8281 107569.6016 116514.0078 116852.8984 128589.1641 106287.7188 262347.625 582079.625 494049.75 382731.5 707578.375 848615.875 895726.3125 907567.6875 605426.5 336711.0625 292856.125 507857.9063 331696.4375 499201.5625 596250.9375 803827.0625 603923.9375 1165052 743283.25 982744.125 894528 L-Alanine 0 0 0 0 0 251158 205560 145217 96559 163969 262333 161359 219885 265094 193851 277373 210019 303510 269956 284153 258754 391457 428099 470151 398930 501529 614731 604462 557507 141557 230515.625 183569.0313 107755.2734 172667.7656 197238.8281 230269.9531 332986.4375 147601.0156 226505.8594 280871.6875 196458.0938 495754.625 755547.75 742882.875 738931.9375 400763.9688 374831.3438 280236.3438 389159.6563 334972.625 431592.5313 414045.1563 583476.625 594049.0625 737709.6875 396578.8125 496734.5313 609819.0625 Gln-Phe-Pro-Pro 32403 20665 14878 29157 44746 677653 798383 814508 633457 824860 920757 625384 914434 1042197 1195655 835244 869323 1812429 1537588 1276565 1628830 949952 879573 1312465 1065485 636089 1141635 1132676 833661 960361 831065.625 1196597.75 1056968.875 1944884.75 2465268 2929389 3798300 1200432.5 2698294.5 2411900.75 1942472.25 4394502.5 2566634.75 2650454 2816368.25 2358786 2262858.75 1623452.125 2126474.5 1694444.25 1455238.75 1554017 1583370 1628249.125 1427048.125 2246127.75 1380643.75 1369869.875 Pantothenate 0 0 0 0 0 173611 0 89226 0 180952 0 200428 229047 199827 162515 237246 219661 486536 332002 468595 697112 381879 362080 568663 735536 0 277114 529983 466541 0 330776 222160.9063 0 0 136776.6406 139243.8438 223544.75 0 0 191484.1875 0 505521.9063 1322311.875 1413206.25 1324631.75 449689.1875 441351.125 385366.1563 718471.25 661279.75 220375.1719 319104.7188 378283.8438 377865.2188 323952.8438 169527.875 254834.625 296164.7188 Daidzin 8715 0 0 0 0 27467 27986 22174 21740 29547 62496 26308 37772 31055 22235 43896 27216 80062 77752 112786 104089 141112 89526 118320 118977 99130 109468 111661 132905 19827 21439.90039 44147.92188 42363.51563 134214.2031 127339.6875 166415.7656 131946.3125 34676.77344 78795.82813 55878.09766 59442.51172 123027.0156 184278.5156 193803.4531 196737.7813 100750.8672 132599.5313 102932.0859 115502.6016 141887.5938 59747.95313 62489.21094 94195.875 89481.85156 60332.13281 57255.65625 75509.77344 93421.17969 Val-Pro-Arg 0 0 0 0 0 468380 540739 445910 452800 787531 920262 498469 882597 638402 650149 828399 607113 561877 537486 490160 593665 614033 547976 598760 808823 676374 897508 764097 1122655 561968 569121.9375 625239.25 541105.625 366535.5938 397408.4688 484688 885506.75 333026.6875 775404.9375 796931.5 683242.4375 718227.9375 1038696.188 1109337.75 1180495.75 782279.25 607931.6875 439381.1875 466972.6563 496643.4063 769587.625 736267.625 674451.6875 731035.1875 833058.4375 741935.375 829281.6875 937543.1875 N6-Acetyl-N6-hydroxy-L-lysine 0 0 0 0 0 98447 59277 54141 0 66179 98059 39115 70859 80311 32970 77027 56889 121276 90986 112687 135592 144090 125072 134321 178483 103968 89946 132512 140072 34360 95108.48438 58265.57031 32312.54688 35514.39453 73239.73438 81177.0625 86437.01563 0 35787.10547 57025.73828 25987.08203 134288.9688 199174.7969 238200.5 272209.3438 115823.4297 202741.2031 114976.7813 181560.2969 182434.2344 140580.5469 110188.7266 163514.9219 148481.8594 125987.1641 80102.4375 71292.32813 117842.0781 Ala-Asn-Ser 0 0 0 0 0 137532 96883 91965 71629 69526 105550 30435 66058 83502 54426 92065 67930 142371 99643 133213 153676 160752 120022 99952 172146 111707 192855 159222 216221 45253 109364.625 78930.61719 44987.75781 63010.73438 105070.4766 102087.1641 136440.6719 41092.13672 39978.54297 102557.4922 57025.02344 132567.5781 632576.75 711327.5 614509.8125 154235.9063 129991.0625 125873.6875 179948.5469 206039 119878.6797 78531.63281 150486.8594 119056.4063 172539.7813 97720.53906 76882.36719 145347.75 Casimiroedine 0 0 0 0 0 19655 11319 22824 12470 43105 70489 76697 58005 67784 43932 58765 41734 150980 276535 167589 122338 162002 403028 144265 119310 673800 246689 462909 227100 30033 59710.32031 33208.07813 21114.92969 21525.05859 17149.75 36492.80469 43156.98438 38938.80859 96554.35156 87520.20313 61778.41797 344988.4375 692250.1875 639139.625 646059.625 229415.0781 130210.8594 62968.16016 109869.8906 141538.125 238523.25 133400.4219 234065.0781 114191.6406 123225.9922 90105.71094 151354.6563 234689.4844 Leu-Val-Pro 0 0 0 0 0 133272 329915 195505 438008 298684 300669 451752 293323 309804 312757 211869 309326 1030143 720814 886117 791520 248792 604584 1113439 541290 280902 745677 503711 454123 225492 162130.9844 369767.2813 479037.0938 287703.6875 234751.7031 348097.875 1013698.188 443650.9063 118739.8047 448321.3438 146700.5469 303097.2188 560458.375 481808.4688 544709.25 472073.5938 562244.125 726760.3125 1061476.5 686214.6875 306394.5 646877.0625 644452.75 957330.625 274995.875 260711.8906 316196.8125 377442.8125 L-Tryptophan 0 0 0 0 0 610556 362820 366946 168005 418385 565749 271376 516479 526562 358769 545106 392607 740910 555560 718715 978970 955402 739709 703642 923629 516999 680588 1034700 887431 297442 602147.875 450555.75 242480.9063 334721.5625 531289.9375 521726.9375 592506.9375 183742.7031 320543.125 417173.5625 283914.5625 375036.4688 1559483.25 1444211 1303109.75 890430.8125 1204484 757244.25 1285173.875 1209939.25 790636.875 644192.6875 926445.5 906011.8125 1036845.688 679865 601584.5625 786220.5 Harman 0 0 0 0 0 287542 220831 204049 144577 419699 667554 336297 418024 559712 428006 657388 416536 964069 794929 882181 802706 1132517 1193974 1310851 1203413 995515 1651684 1380869 1410686 248663 384433.6875 262526.4375 202259.2031 250773.8125 358958.9375 367431.3125 501145.7813 302758.4688 535174.375 534877.25 292597.1563 1194088 2385085.75 2341360 3058233.5 750901.25 790006.375 511770.8438 811924.5625 747896.8125 919940.0625 869434.5625 1208046.625 1067404.875 1117451 703221.5 791456.125 1039203.188 Asp-Leu-Pro-Pro 0 0 0 0 0 269335 245153 272397 103914 728647 1041895 545082 664947 691636 494411 1045504 523443 2472018 1853142 2863889 2589688 4392397 3600177 2918498 3634049 3323800 3089730 3850464 3198718 376572 572184.5 565802.375 266441.9688 778306.25 1017926.625 1397452.125 1102402.25 369978.2188 1196547.375 907930.625 795191 3355729 7399174.5 7460723 6990132.5 2131060.5 2678745 1778974.25 2733236.25 2559204 3136110.75 2291058.5 3510894.25 2651196.25 2388470.25 1074360.625 2081218.625 2036031 L-beta-aspartyl-L-leucine 0 0 0 0 0 906785 903014 1033101 3382771 804147 699274 530088 638497 1243363 1282376 660130 1055406 861215 756874 811343 571802 515480 909155 1161528 630456 585470 1102685 653936 537230 745686 510391.5313 922150.4375 1328681.125 859279.9375 653601.8125 572449.5625 2265817.25 1620589.625 674741.4375 856626.4375 496829.7813 825391.25 834121.875 824253.5625 851400.8125 934973.625 1022502.875 883718.125 946059.5625 751630.9375 663157.0625 1376800.5 796511.375 1123992.75 1046224 1103851 766996.1875 738997.1875 L-Tyrosine 0 0 0 0 0 287542 220831 204049 144577 419699 667554 336297 418024 559712 428006 657388 416536 1054761 794929 785546 851306 1132517 1052303 1310851 1203413 971797 1456810 1380869 1096191 248663 383318.5625 306730.4063 231667.1094 247622.8281 358958.9375 410390.8125 536558.125 316796.6563 592313.0625 571758.9375 350633.3438 1429482.625 2887620 3076841.5 3058233.5 940938.4375 890176.5 613477.875 997407.0625 779103.25 1010442.75 970165.0625 1208046.625 1141656.25 1264805.25 629480.9375 1030472.188 1040060.125 N6-(1,2-Dicarboxyethyl)-AMP 0 0 0 0 0 317465 249263 211991 118215 442957 605584 424694 441337 468142 325670 510598 354177 830939 744533 923036 1019353 1231337 1090537 1044095 1361489 814879 831966 1213018 1078174 214627 374920.25 267929.6563 169129.9063 313331.4063 403412.4688 649196.0625 502643.4688 171540.9063 332712.4688 433312.5625 343062.0313 950620.0625 1399214.375 1363989.125 1294500.625 763399.5625 1165148.625 743391.5 1200328.625 1016077.375 1259142.125 1143829.375 1617898.625 1382386.75 953579.25 475629.375 730510.0625 917101.0625 Formylfusarochromanone 12956 0 0 0 0 92778 67718 67025 28952 371597 499609 342577 370673 309626 198902 325292 203398 1380651 929241 1202771 1322881 1502004 1387869 804998 1021012 1284689 1068228 899554 849727 216651 337816.2188 247926.5313 170212.125 346543.1875 317341.4375 463324.5313 218004.3906 61145.26953 167583.6406 104840 115349.8516 941239.0625 2147024.75 2147481.5 2198162.5 631905.5625 1255344 794653.5 1391210.75 1119737.75 915079.75 817041.375 984741.625 777924.0625 513638.0625 218628.7656 385052.7188 417250.875 CPX 0 0 0 0 0 1419818 1062037 925642 614939 2124224 3165524 1797705 2193139 2683184 2224077 2581829 1700887 4891448 4091186 4595961 4831734 7467549 6872000 6360618 7156798 6073618 7917439 7545146 6916835 1117065 1885255.25 1429251.125 859871.5 1336940 1758112.5 1998360.125 2491572.25 1495667.25 2786693.5 2697756.25 1947718.875 6955840.5 13348053 15289154 14075153 4249734.5 4402579 3026165.75 5089424 4020581 5405016 5545543 7122104.5 6431762.5 6788214 4212066.5 5114574.5 5766658.5 N-Acetyl-L-glutamate 5-semialdehyde 0 0 0 0 0 0 0 22088 0 0 16737 49948 14814 0 0 12570 0 126464 221354 121159 107938 98706 158834 93868 85122 262526 88829 161643 114328 0 0 0 0 0 0 17841.98633 0 0 20591.71094 36636.04297 19533.25195 110181.9063 174384.1563 172222.6563 160904.9375 112879.2266 71582.03125 39372.57813 69350.5625 69942.35938 63396.09375 35912.37891 75923.84375 50435.34375 36028.51172 12058.53125 59990.38281 65245.47266 butyrylcholine 0 0 0 0 0 509787 1597509 614850 1904473 360280 479098 349971 524609 503870 452424 371872 478832 1466004 836399 1183212 1154766 213251 494877 1123783 471631 216391 889275 485159 688996 406079 421587.1875 1086175.375 1015788.688 657026 696940.75 742790.8125 3192025.25 543030 149612.125 722416.375 117458.2734 493692.9375 976485 1125342.375 1017411.938 875020.1875 668353.1875 988857.6875 1210343.375 1133058.875 325177.8438 486913.25 501159.7813 1035704.563 468446.9375 469121.625 400323.0313 619033.3125 Ala-Pro 0 0 0 0 0 550260 440947 462091 225823 671727 939571 546390 631780 730646 539750 697880 484095 1079425 998048 1163328 1166700 1776437 1642133 1575904 1584369 1421424 1623632 1613555 1486231 360513 610677.625 436263.0938 263441.0938 341595.4688 559967.25 595680.75 858937.8125 505070.5938 832484.75 752852.8125 510660.375 667817.25 1415956.5 1323325.125 1291870 1088560.25 1249773.125 929023.75 1212866.25 1099171.75 1536159.875 1345456.75 1733458.5 1580170 1423593.125 1054747 1315845.125 1300631 Asn-Leu-Pro-Pro 6224 0 0 0 0 104302 218804 147733 121825 129623 133794 74085 131101 123153 114515 109648 223658 288255 275608 292924 290363 125981 173009 343389 212629 309503 829861 540814 637350 73624 136950.9063 139769.1875 81064.91406 96493.64063 107392.7813 120560.0938 377938.2813 108783.4531 157709.4063 404805.625 113268.3438 177589.2969 264660.625 304857.8438 175844.1563 210360.1563 172411.9063 116900.9766 191240.9375 170744.4531 152321.3594 235452.7031 281417.9063 505128.7813 118462.4688 168014.3438 237439.75 230567.2188 L-Phenylalanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9222743 11463733 12520116 15566113 16672450 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine phosphate 0 0 0 0 0 1422805 766355 972552 380042 549727 894262 301190 713711 829506 546308 1015662 594333 1393158 956137 1300177 1795105 1853087 1387880 1641447 1793290 1278338 1120480 1794799 2062341 497480 1070267.5 539039.625 269789.2813 679129.6875 1122484.375 1126610 1355448 428930.4688 733092.375 895943.25 564688.4375 1321841.25 1506667.125 1620100.375 1581817.5 1199766.125 1600543.125 1102492.875 1422760.5 1543894.5 1371097.25 1062982.25 1549456.75 1509879 1832898.875 1552683.625 1436537.75 1666932.125 Pro-Arg 0 0 0 0 0 495185 310649 369874 163692 642318 795044 559576 711997 603641 499763 762305 530235 1075457 851076 1254973 1574335 1950812 1728262 1497577 2385752 1545938 1215187 1942817 1816351 293336 548305.375 385505.625 204365.6719 317487.9688 480602.1875 823333.3125 717760.75 223364.2813 522916.125 627351.6875 581544.25 1318521.625 2010322.25 2063595.5 2116988 1315742.875 1763940.125 1212156.875 1829807.75 1796923.375 2056890.5 1915868.125 2575975.25 2373567.25 1391018.875 749584.3125 1231782.25 1492757.875 S-Adenosyl-L-homocysteine 0 0 0 0 0 3976094 3352634 3046386 2179048 5402071 9129897 4844072 6291666 7587082 5954818 8630993 5971537 12535524 9694447 11673591 13141329 18326466 16734314 20638500 20428456 15982039 24838724 24898192 26214412 3144721 5725133.5 4565257.5 2723213 2677928 4569279.5 5589818.5 8476368 3934254.25 8898274 9223368 5408507.5 17870234 37284224 38109884 38038220 15220193 10906714 7906820 12907214 11807268 14402467 14744552 21458158 18338862 20487010 11928656 16264290 20130314 (R)-2,3-Dihydroxy-3-methylpentanoate 0 0 0 0 0 12257 0 10695 0 29552 34286 17357 39045 47472 36562 51745 39282 75398 40971 72109 77847 92769 85918 47662 90400 78656 68193 86564 77927 27409 32466.95117 36362.43359 14286.33789 29370.06836 34044.58594 37180.82422 28967.09766 16926.30273 76490.98438 34437.97266 35866.32031 89657.75 128561.4063 120441.6094 118718.7266 59614.29297 76652.42969 46784.1875 71331.97656 82461.32813 89637.52344 74510.91406 71575.39063 82735.50781 100023.2656 51599.36719 67618.50781 63539.00781 N6-Acetyl-L-lysine 0 0 0 0 0 274474 149766 196982 136672 273064 420784 238672 296614 294176 255019 320905 225449 606974 621932 797726 823821 684452 525987 746387 963078 367611 503038 776117 720688 185147 245915.4063 340855.4688 186179.9688 197996.7813 176879.7031 273231.3125 289032.5 170233.1406 226586.3125 334493.625 155702.875 298823.25 402346.5625 354011.75 348881.25 526057.0625 1178390.875 1012390.938 929146.25 847803.8125 657505.3125 535545.25 921640.875 827733.5 510070.125 263603.2813 373642.7813 499004.125 S-Adenosyl-L-methionine 0 0 0 0 0 346177 177974 229993 87624 283467 586116 261726 345935 473455 267344 491030 243957 1111141 915457 1017493 1140422 2578633 2195842 1523993 2218385 2277815 1511436 2299662 2175093 153192 355851.8438 216661.4063 132598.1719 271239.625 390576 553475.9375 452945.4688 162977.6563 490108.125 417464.2813 289480.3125 1320657 1402839.75 1416823.875 1586055.375 1149079.5 1433620.375 722642.1875 1184290.375 1176204.375 1837018.875 1316533.125 1918230.625 1378896.625 1584643.875 716501.625 1169206.375 1425434.75 O-Acetyl-L-homoserine 0 0 0 0 0 252403 227996 234593 172636 387907 438166 374297 491134 492259 405249 475645 431905 578063 581709 590050 607651 592579 593937 534307 626317 579540 626010 626970 586785 281990 305106.75 312723.0313 259811.7813 254310.9375 283205.5625 357281.75 451056.4063 258532.375 480984.2813 396169.9375 425332.9375 493432.125 724564.6875 765824.5 750579.0625 527086.1875 585561.125 445320.1875 613111.5625 511100.0313 639636.6875 627270.3125 683920.875 648542.375 766821.875 646176.125 704365.5625 643754.6875 N-Acetylornithine 475346 407247 449583 460317 495092 4108346 5173198 5510777 6582887 4962526 4281689 5107768 5628987 4516464 5137808 4835511 5654022 4251286 4590386 4070589 4407068 3986197 4043396 3604520 3938297 3950197 4248209 4382310 4296769 4983513 4961549.5 5430068 5910321.5 4817176 5186417.5 4945499.5 4200667.5 4731497 4465701.5 5476274 5959034 2019398 4672045.5 5177379.5 5339830.5 5226012.5 4539854.5 4706506.5 4622621.5 4687731 3737896.75 4038150 3723402 4362809.5 3833883.75 4793176.5 4934099.5 5219533.5 Hypoxanthine 37108 17765 18996 19052 20347 52583 51161 51207 26701 203628 308169 220081 153628 234122 168698 218754 100547 914186 617741 902084 958856 1195064 1173641 1240332 998445 711504 1099848 634411 497693 100971 185766.125 145257.2188 108856.8672 114816.2188 133100.9375 205689.9688 134545.0625 99107.28125 167891.6719 136645.875 90392.39063 563556.0625 810925.4375 912739.875 874706.1875 427227 487539.7813 324670.25 703846.375 452921.6563 455101.3438 432968.1563 705683.6875 550311.1875 481609.3438 276301.7813 399428.8438 300769.3125 Urocanate 0 0 0 0 0 554958 271181 597427 223829 799925 1556369 1264822 888924 1179234 687812 1040641 589085 5215262 4405509 4936041 3584698 8391630 7878545 6040970 6708206 7948296 3826251 6551311 4481081 773265 908739.25 876921.5625 638691.8125 995141.375 1120227.125 1839824.25 1305894.625 623975.25 1328720.625 1392793.5 810644.1875 4845803 1778718.75 1895271 1815979.75 3492942.25 5095824.5 2805391.75 4644888 3771443.75 5818124 3923217.5 5429292 3117296.5 2158867.25 1371800.375 1658141.125 2786738.5 5-Methyltetrahydropteroyltri-L-glutamate 15505 0 0 0 0 84900 65656 92625 80909 118385 201228 134126 205063 154933 223456 160487 147002 222344 200518 236949 254009 264252 215074 353351 304648 221986 356373 266235 313358 120873 139225.1094 176736.7813 140693.3906 120895.4922 115914.4531 127408.9609 169642.9531 121298.8594 205228.5938 244438.4844 224561.1094 239526.4375 490625.25 447582.8125 444960.9063 246006.5 275758 188888.6719 242308.625 197654.7344 236477.6406 242074.7656 349937.6875 252623.8906 278864.5313 262972.8438 333057.3438 232841.0313 L-Methionine 9194 0 0 0 0 82521 68553 100371 37423 368219 336255 457672 329539 341448 175263 391328 167010 729425 615267 1266110 1492928 1582684 1804615 1586809 1477006 1120118 1215547 819276 879494 167396 144816.4063 164134.5781 72670.59375 197044.7031 318303.2188 736539.8125 380507.9063 112204.6484 583710.25 248813.625 133075.625 401603.8125 594771.4375 554780.5 582736.3125 448179.9688 1000448.813 593902.4375 1925560.625 1306912.375 1219137.375 1422844 1988983.875 1595340.625 932673.8125 453305.9063 846677.9375 763370.625 Glu-Arg 0 0 0 0 0 2911701 2282050 2355068 1435276 2593634 4505616 2031901 3695423 3949224 3644642 5477097 4507147 7905892 6552051 10623154 11054422 8894819 5767744 8299209 8107863 10488647 16870026 13319685 15444684 2365106 4527057.5 4842148.5 3100977 1766975 2661495 3555101.5 5636140.5 1460807.25 2513483.75 2946424.5 1639923.75 11757490 13978164 13525765 13958366 8633977 7570018 5224627.5 11972080 9015555 6110035 4763664 6902592.5 6929879.5 12271377 4331942 8613902 7786081.5 gamma-L-Glutamyl-D-alanine 34484 22046 22999 22636 23384 4876227 4750044 4370935 2795289 5356992 7018660 4543710 6059022 8101274 5972183 6639335 4806022 11543390 10261010 8704061 9763977 9227889 11045521 9774084 9497387 8859997 11353563 10619198 10431215 3263975 5407872 3768940.5 2398589 4464831 5522187 6503157.5 11079309 5354132.5 9469187 8801326 6567162.5 7805169 8731539 8949482 8905336 9304691 8153457 6435690 8754187 7545831 10381263 10486712 10808751 10878920 7852599 9636995 10600342 9863807 Lys-Pro 0 0 0 0 0 17401 0 0 0 16445 0 169216 44257 53862 13089 33603 0 586648 1062876 706472 796969 827895 1379085 871039 671119 582687 446043 137163 151200 0 0 0 0 24426.95313 84611.75781 158723.6875 204730.7656 12228.38086 129767.0078 35531.6875 0 112636.0781 118437.9766 108294.9688 100138.3281 92255.21094 250273.7031 127021.0703 872326.5625 464616.2188 742538.375 626578.875 1095091.875 698570.3125 130992.0625 40522.58594 134093.7188 196882.5313 N2-Succinyl-L-ornithine 0 0 0 0 0 3395688 2955213 2584831 1604945 4439781 6363759 3151072 4037754 6186406 4345419 5976024 3938526 9023900 6758411 7394332 7450431 11686623 9912977 10861098 11071040 10303966 15521287 14396334 13316199 2420104 4194933 3393068 2072941.75 2584248.25 3819965.5 3688643 4805210 3346456.25 5715941 6063793.5 3611931.25 12367695 20310880 20243720 21763552 8511865 7460852 5079895 7333118.5 6928595 9866691 8971274 11335770 10731602 14546444 8547081 10557847 11896207 L-Glutamine 0 0 0 0 0 436249 228549 246177 116321 254329 307200 178462 256905 246141 168328 359335 187833 429858 468060 504885 579292 704716 656769 525978 753447 762421 320101 583302 571899 191266 330508.5938 226677.25 121906.2266 185144.0313 274736.125 365731.375 325622.0938 117285.8906 179718 202943.1563 141618 706754.9375 532772.8125 432829.4375 477645.5938 518867.7813 573225.1875 446220.25 621178.1875 630723.5625 596983.0625 481277.0938 712220.3125 601565.5625 499431.5 276514.1563 375500.1875 425944.0625 Glycylproline 0 0 0 0 0 79099 41521 41677 19200 46574 63707 34125 44994 68056 28859 63574 42721 93982 80102 95372 131300 154096 117613 113588 132738 95870 87736 159919 134828 26130 73632.82813 47292.10547 16052.43457 41450.64453 58079.39844 60849.19531 64373.02734 29047.17188 50594.64063 61412.07031 23770.21875 128884.4844 265371.375 277022.125 256245.8594 74824.16406 107273.3438 72369.625 110874.7188 129309.6875 95948.27344 86539.02344 99059.34375 100041.4453 130785.3047 79947.48438 92771.14063 110589.4063 dAMP 2762211 2865649 2978672 2798722 3353815 21511 21973 27104 192156 31860 17715 32495 18797 17269 24528 20586 24538 34559 15503 20263 22360 22762 18299 20644 21000 19361 26142 34563 30207 19965 25449.33008 19136.98438 24297.66016 16093.60059 25827.88477 21378.3418 27940.86719 119934.6563 16197.99414 24727.27734 28061.49219 20541.11719 23912.26563 24273.30469 28483.37305 27662.36523 19808.00195 15820.91016 28671.3125 18137.54883 32576.76172 12225.88574 18435.50391 33873.79297 23156.625 30478.39648 30017.65039 23171.64648 L-Arginine 0 0 0 0 0 1001957 543891 622690 212033 1203967 1892229 863925 1217006 1663698 1048948 1692956 978386 2815948 2110370 2436319 2775879 5621090 5088450 3269347 4650303 6073833 4265359 5693025 5453575 598120 1251001.375 649990.6875 296249.1875 926999.875 1224418.75 1588254.25 1238815.625 665068.9375 1819135.75 1351353.5 1171607.125 2824489.5 3349890.25 3457018 3506226.5 2619198.75 3281005 1923993.875 2763888 2825084.25 4271545 3111707.5 4170380.5 3249891.5 4312398 2205330.75 3457747.25 3598024.25 Leu-Pro-Pro 0 0 0 0 0 448716 273342 399037 152903 2044495 3070564 1617347 1704939 3440664 1914221 3431338 1592643 7987154 5157989 5268521 6599617 13576201 14433934 10018371 10764504 21825464 17370078 17667678 14244425 693912 1299622.75 767199.375 388640.9688 1030985.188 1702079.375 2333651.25 1662814.25 1458694.25 3934679.75 2409195 1723003.75 7853788.5 19671346 21915756 20087850 6202441 4992606 2869543.25 5184255 4214339 9724627 8146944.5 10527826 7859683.5 11406949 5411728 9682475 9359677 Tryptophyl-Proline 0 0 0 0 0 3666502 3004502 2672367 2203991 5009308 7029972 3682106 4037754 6139733 4345419 7314571 4880075 8757894 7345264 7230138 7726056 11911876 9912977 10665161 11680317 10303966 15521287 14396334 13316199 2463361 4460615 3826807.75 2378681 2773026.25 4148367.75 4261139.5 5777190 3300656.75 5643467.5 6788183 4304324 14857095 23921758 23197532 23404436 9723915 7832732.5 6133612.5 7943302 6928595 10045555 8971274 10037508 9981381 15892972 8224168.5 10082722 12191824 AMP 8691 0 0 0 0 65583 51671 83615 56445 67841 90626 386057 164429 71420 58106 346478 332915 276244 210123 377994 487853 431352 423411 747717 836231 575976 648277 1079192 1128964 32728 67815.20313 277021.75 40688.19922 47151.64453 51514.80078 110530.125 258863.7344 45378.51563 75823.16406 812617.5625 585385.125 609166.4375 1058831.5 922555.5625 946921.6875 431568 212731.5469 130435.3828 609266.6875 231773.4063 297956.5938 315335.1875 1121563.625 796411.0625 284471.4375 118283.7266 1173590.25 981591 L-Leucine 21883 0 0 0 0 4876227 4829074 4370935 2795289 5598971 7244143 4543710 6059022 7924891 5972183 6639335 4806022 11097180 9160524 8497296 10296753 9227889 10122895 9496734 9497387 8859997 11088217 10619198 10431215 3263975 5407872 3768940.5 2398589 4464831 5522187 6503157.5 11079309 5663643.5 9469187 8801326 6567162.5 7805169 9042722 8949482 8905336 9304691 8153457 6435690 8754187 7545831 10381263 10486712 10808751 10878920 11390824 10129640 10600342 10151304 Glu-Pro 0 0 0 0 0 466000 318485 290152 148512 296828 458919 200082 348278 423664 258996 472355 299258 649276 497984 587501 690742 1017688 814693 702362 894834 689180 660501 789557 897785 216400 460909.5313 307861.625 148007.9063 267406.8125 393570.3125 445183.7188 513235.3125 213131.6406 348192.5313 406785.0938 249833.3281 767598.5 1073253.375 1032720.438 1103061.375 610858.8125 687185.8125 517887 633384.625 632329.875 653097.9375 535112.5 653519.0625 665064.9375 747155.4375 566978.3125 609902.1875 674087.3125 Dethiobiotin 0 0 0 0 0 78113 75188 83868 54651 106751 133080 115598 88067 113558 110278 84497 79328 391916 349431 364854 409255 263246 317822 270304 265829 177835 304620 214340 180227 105698 104009.4531 122494.875 78572.23438 193600.4844 212993.3281 239122.7813 299356.0313 112304.6875 188510.2813 165148.2969 129537.625 221994.3438 338278.7188 299592.75 289876.375 167106.8906 296339.8438 219394.5313 290313.9375 226669.3438 253507.5156 248258.7656 248959.0781 289878.5625 194722.2188 129540.0703 173890.5625 194375.7344 Epsilon-(gamma-Glutamyl)-lysine 0 10480 14540 16062 11645 7180252 4850381 6462522 2845505 7215883 9603855 7033211 7782581 8047492 6442052 9904679 6320363 9777646 10290466 13540110 11993184 15565538 15668057 14036128 16489721 14099384 14286582 16926012 16769852 4836214 7341217 5869807 3476196.75 5082097.5 6766329.5 8529014 8853925 5324334.5 10339297 9677814 7413910 9494480 10497953 11096687 10774030 10199664 11435732 9914817 13044183 12562250 13472125 13393009 15816929 14072781 12450676 9590523 13364951 12569864 L-Proline 0 0 0 0 0 429836 295688 303797 167293 324895 344505 318980 351309 397176 269591 446265 384718 520085 436703 594581 864053 501510 507191 564281 796443 374694 442264 641090 660207 230604 335421.6875 321624.6875 210822.0625 265100.1875 352734.25 487580.7188 463666.9063 138911.8438 293302.125 442028.9375 308413.25 520604.3125 602905.1875 694812.4375 626290.0625 512375.7188 969913.6875 647878.375 1229992.75 939143.9375 542353.4375 509417.125 701690.25 751521.0625 619576.6875 525724.0625 488438.125 685059.875 His-Leu 0 0 0 0 0 384764 271749 283398 173363 319723 392547 274177 351349 366664 298493 378165 345151 523480 440885 558088 640556 604113 579409 705834 824506 488256 435092 656626 569983 168655 340557.5313 230342.6875 128088.4531 253434.5938 344647.3125 472557.625 584497.3125 196777.3906 244628.6875 328139.375 252728.5469 441390.1563 626512.0625 592551.8125 582776.375 518316.8438 721330.6875 464401.1875 764803.3125 630047.375 697107.8125 658827.25 857603.8125 832016.9375 542082.375 396263.125 490594.5938 589471.4375 CAPS 0 0 0 0 0 1350697 1235423 1442503 729931 1921945 2459236 1635360 1890609 2109066 1668633 2545801 1576461 9354871 7943120 10066558 10388284 8315801 8497153 6971706 8009714 6038998 6882979 6526416 6279268 1245001 1912737.125 1755560.875 1037787.688 2812618.25 3894746.75 4772568.5 5167686 1350434.875 3431446 3013716.5 2395083.75 8777052 12403332 12492002 13035856 5545516.5 7055733.5 5557992 8419587 7302777.5 7053146.5 5763926.5 7166643 6243028 5824467.5 3575236.25 4653960 5292575 L-Lysine 35730 59884 37466 60947 57788 6116209 4653500 4170345 3125390 8087212 12887047 7278858 8651166 11376459 9190068 11818454 8216990 20084100 15556575 16176673 18056938 25897820 22048740 27402118 26080802 20765212 33257440 28230618 27246494 4459090 8298804.5 6622817 4210434.5 4564813 6846566 8304136.5 10963656 6668578.5 11061229 12151618 7560658.5 26293706 49377504 49875556 48436288 19873806 16508107 11489741 17204652 16136887 20072854 19790884 26474710 24248496 26424754 15274409 18716082 23575842 Ala-Gly-Pro 10762 7097 0 0 0 3624245 2183204 2179394 813442 4174585 5667056 2971692 3888214 5408553 3250634 5282351 3311178 8334448 7096398 8461984 9215824 14505009 14144107 10243797 14099822 12493168 11021596 13714237 12548875 2079063 4200041.5 2661681 1328685.875 3088180.75 3893129.5 4950943 4212409.5 2203602 4999658 4496276.5 2974448.5 9155661 13559959 13813332 14079699 7648595 10081658 6838074 9362253 8339876 12512047 10573709 13585042 11843208 11957073 6269965.5 9324598 10073587 PE(36:2) 0 0 0 0 0 14255485 8212575 8933306 4521040 11051140 15845203 8654700 13273440 11794988 8245305 13498160 8373195 19097850 17725330 25504444 25967432 29975466 27390752 28353730 32017006 20464416 15920870 25966554 25933624 6890701 14345481 9065535 5643427.5 8356516.5 12428419 14936029 15994671 4533344 7424878.5 10696185 7897092.5 19782242 22392704 20971632 20790962 20094240 31077616 20554488 32761440 30147714 27956274 24337010 34968916 31302752 21218462 13338247 16255972 20237532 PE(34:1) 0 0 0 0 0 108025 51471 73803 37957 110623 268874 189605 138597 253867 98509 158646 89866 649094 1159683 460067 351440 825776 1702239 477310 762426 1844866 421415 1464058 680435 64856 125903.9766 85646.85156 73468.13281 81596.5 96205.00781 146765.625 130035.0859 47857.76172 140899.8281 143262.2813 74744.125 1106292.875 718813.1875 727251.125 758852.25 1086185.375 718009.25 335855.4063 572512.25 618582.0625 1695220.875 797715.8125 1100097.875 422831.4063 334402.3125 169945.6719 234921.5 826714.5 (Ac)2-L-Lys-D-Ala 0 0 0 0 0 1952485 1839526 1976970 832966 2690449 3527214 2033048 2525037 3070048 2357155 3617302 2275723 15086761 10473360 14010217 14112062 12913905 11993450 9192210 11455193 8309645 10009130 9678814 8922397 1562116 2462753.75 2501903.75 1327578.75 3796768.5 5410938 6738861.5 6445455 1748771.25 5219395.5 4120949 3447703 11377591 19919012 19766328 19608450 8550311 11257851 8020302 11376817 9897601 9881389 8004760 9512010 8185626.5 9320351 4846249.5 6810151.5 7519965.5 2-Oxobutanoate 24338 18935 15459 23161 27854 23741268 15033932 13599854 6916575 21920802 30826338 16945856 20749738 34153268 23133586 37314804 22296286 34875392 30894684 26746868 29331218 57258080 54664892 57764316 57441084 72143408 83894952 80538568 82082288 10866914 24350294 14874843 7902099 9628061 12304255 14250970 18666864 15750270 30195424 35097640 21758172 60024740 69714360 74899664 71295312 44528448 27829704 23610580 35004088 31516432 61971720 53674812 75756472 64412724 81487408 51259108 72279952 72866312 L-Valine 10096 10725 0 9565 0 107012 50342 111335 71747 67841 90626 350094 164429 98466 64128 445124 422765 324668 234190 498892 567120 646270 506231 768642 1018016 629567 650276 1261598 1306037 54075 102144.0078 308269.375 42153.27344 56993.11719 64392.67188 174751.5469 266837.625 51423.83203 127204.7031 1034044.25 788410.875 621270.5625 887011.4375 954884.375 1099613.5 570340.4375 230559.4063 182164.9219 684619.6875 280698.6563 419786.1563 356412.6563 1217181.25 854655.625 342085.125 134765.5625 1397256.75 1171093.875 N2-Succinyl-L-arginine 0 0 0 0 0 2539315 1455229 1490935 850267 659375 932487 341071 837033 842732 430702 1028947 574935 942351 568456 739031 1217010 1209574 735961 821383 916462 1034589 650324 1069577 1581359 558309 1382900.625 797156.375 485261.125 951740.3125 1252809 1287957.125 1765715.25 376668.6875 397900.6563 619324.25 328789.5625 1739850 1742014.875 1764441.125 1761391.25 1113865.75 1325169.875 1241260.625 1278252.25 1721204.625 1153000.375 672449.9375 911891.5625 883007.0625 1318112.625 816919.125 749879.125 1148761.625 Apigeninidin 24338 22146 19737 23161 27854 25722206 16963304 15738957 8957549 24627126 36410556 17582812 22372662 38591960 26154238 40614912 25614798 38088364 33349708 30349224 29331218 59057228 54664892 57616812 63442816 72175120 83894952 88744904 85968592 12351351 27850010 16685965 7902099 10356976 14428983 17279262 21158760 18032440 32119932 35097640 23869342 71290360 81815368 77709248 85125896 51307828 27829704 26691466 42911788 35235956 67311296 53674812 75756472 64412724 89058104 57491548 76856560 79160016 Betaine 0 0 0 0 0 3180635 4503049 3870513 5177752 3813594 4415060 3950092 4353898 3851415 4369093 4720815 4908799 5203214 4192045 4180397 4471979 3713798 3492805 4104001 4285860 3093305 5424237 4586845 5524368 3712264 3879171.25 5167450.5 4624611.5 3823859.75 4609239 4243108.5 7319741.5 3408905.25 3890913.25 5426760 4136473.25 7762689 20472948 21381342 20930398 6366906 4159416.75 3871963.75 4494311.5 4779164 3661811.25 4147935 3925427 4773224 4902553 4460062 4636318 5454970.5 gamma-Glutamyl-gamma-aminobutyraldehyde 12938 10176 11435 11821 10009 4577424 2835384 3889196 1354517 6357855 9274821 6281688 6798039 7585041 5913884 8402839 4882525 11205823 10928963 13134688 12678891 17564136 18210452 16195654 16786102 16706960 16728876 17555276 16553031 3425315 5964460.5 4288723.5 2071988.125 3422446.75 5237725.5 6911373 6357096.5 4499272.5 9688042 7735306.5 5326285 8728370 10650543 11060786 10861950 10202455 10393353 9444353 12854352 11743415 15240246 14243754 17063812 14237528 14242636 9940786 12899404 12858373 Ile-Pro-Pro 0 0 0 0 0 838210 595645 641307 298605 1151969 1445512 914003 1071246 1286146 1007126 1451757 1056234 2645963 2195765 2537098 3242831 3795296 3428660 2699492 3770176 2513790 2711922 3381978 2976957 575969 1051992.625 750350.4375 378231.4063 895155 1210091.375 1926119.625 1752215.875 605370.0625 1208128.875 1341091 1082786.875 2727797.25 3742860.25 3752914 4016810 2247997.75 2830398 1867699.25 2723497.5 2243530.75 3184154 2794773.25 3894087.5 3820870.5 2789539.75 1680480.375 2536167.75 2699922 Bicozamycin 0 0 0 0 0 0 730787 81723 7181157 133631 104803 636927 105361 115261 386416 69538 424556 5682761 8434392 1803555 2116506 77270 569233 5147852 303834 202065 1094559 220444 270589 165263 82958.13281 524889.6875 2324162 437138.625 185847.5625 267777 2236489 4801050 212376.8125 329278.3125 58939.25391 1396639.625 1640827.125 1571620.75 1608179.375 1169918.875 413897.4063 762830.3125 2167056.25 374768.7188 56676.40625 441126.5313 343180.9688 765144.625 127142.8281 211034.3438 91355.19531 154619.375 Glu-Pro-Val 0 0 0 10126 0 73392 2683971 244734 24635336 2199896 1861313 13795188 1917168 2869736 8656062 1184686 10330336 19120550 32701448 8130114 9566601 425895 3749660 31099048 2007973 1277898 8678774 1619519 2155847 1592884 727489 5504742.5 23579632 2265196.5 823840.375 1507692.875 11390794 40459244 1871030.75 3923194.5 528695 7631497.5 9093271 9616448 9261649 6641730 2161275 4140737.75 10989262 2177732 517227.5625 3303203 2881498 7859840.5 1161998.5 2143976.25 807077.5 1357967 Ala-Gly-Pro-Ser 0 0 0 0 0 106922 248332 129653 238894 264704 350278 303762 260059 309515 266970 251374 238475 913920 796546 721875 514117 343091 553460 742913 562155 276264 988740 511055 477915 146608 157509.9531 319205.4375 257403.5625 254220.3281 229196.375 287673.9375 706861.3125 325789.25 185969.7031 403458.5 109850.2031 1061346 2160732.5 2247983.5 2346050.5 536470.3125 410037.1563 413585.1563 535258.4375 417721.8438 319234.9375 485933.9375 427873.3438 666134.125 343707.9688 258256.6563 345725.8125 398901 Cytidine 104916 110163 112673 108461 103062 870205 1012969 1104975 1314823 876856 850832 1141528 919037 865145 1069668 1033279 1192931 885747 927978 783088 939826 841905 683983 814252 773009 908808 806835 835593 864586 1059011 1018765.688 1063444.75 1170220.25 1077917.875 1162073.75 1057047.375 1009848.938 1057351.5 938157.125 1144613.875 1185196.75 320873.3438 947566.3125 1132396.875 1262911.5 1125146.625 931409.375 1029207.125 798904.4375 1077685.125 783531.25 824918.5625 848742.5 901661.4375 1000144.688 1135386.375 1069398.25 938776.3125 Ala-Ala-Pro 0 0 0 0 0 1907993 1532164 1266207 910934 3230681 4756994 2682617 2909408 4408951 3318356 4288322 2745488 7085961 6104239 6470133 6676539 10811943 9264276 9363868 9907883 8303730 10794668 9885552 8827466 1639394 2923892 2118807 1391538.625 1756562.25 2294848.75 2829752 3085789.25 2638071.75 4514531 4384599.5 3154734.5 10238998 12839638 11730990 12476714 6535793.5 5830801.5 4240383.5 6451991.5 5322078.5 7784742.5 7626307 8937301 8153026.5 9429294 5779712 7818365.5 7665035.5 Glu-Pro-Ser 0 0 0 0 0 2396726 1109530 1508463 907226 19293740 18984366 20447148 15658851 11468995 7249764 16150078 7077616 32824218 32383848 37875660 53097860 70288400 70906064 50885116 53511864 43014816 28249438 35336664 27327478 6270024 9022705 9136189 5970987 4263909 5155521.5 6445028.5 2236490.5 7066936.5 9394329 12733072 10693273 27227418 31748968 32808030 33886832 27621018 35969360 27568948 39631428 40555060 43416936 48149564 57115560 47321648 29936042 14229407 28772216 23458906 Ile-Val-Pro-Ser 0 0 0 0 0 302709 321270 296759 604850 202863 233653 171492 269809 253773 239944 194092 258941 187648 192422 153490 184594 103490 106838 126822 141054 98511 142839 129341 120402 291713 263377.6875 239407.8594 337589.4063 220641.6406 224845.0313 179182.5313 399479.625 254434.9219 182212.2969 231389.6406 212017.0156 251595.4531 260888.1875 236123.125 278991.5 229046.0625 273584.7188 201247.0625 150330.6094 170306.2813 148918.6563 189879.5313 145415.9688 169547.4531 182699.625 171468.9688 162074.9531 165343.9375 Ala-Gly-Pro-Pro 0 0 0 0 0 4998133 2951835 3223384 1933036 20038494 29600166 26188730 18899624 35503176 31649430 34384432 17941888 91211000 68661824 74229832 96940736 105828424 146669280 119797968 100008576 114240856 130416752 105645152 103313536 12052959 18937764 20971514 12109087 23252538 23497232 35342396 23016054 48872780 82976752 79407232 55608336 69310160 72795336 74170344 74297336 73373232 54781732 39997536 84431792 60541204 97337520 100048400 165596704 122295240 150199632 100332632 158356352 131237576 9-mercaptodethiobiotin 0 0 0 0 0 2156016 1044065 1429688 807285 16895868 18152738 19260906 15459970 11101878 7556075 15585440 7107536 32044962 30709748 40526344 50167764 65563160 66477120 48934972 49655680 39112448 27585670 34906380 26085124 5926475 8143996 8659415 5847362.5 4132319 4695178.5 6136614 2198706.5 6585916.5 8715249 12215510 9816001 27173050 31753826 31744422 32075260 26295554 34136952 26275644 41944404 38034504 43020884 43908776 57115560 45475280 28212652 13540975 28772216 22941134 PE(32:1) 0 0 0 0 0 826154 554542 548581 306487 1308299 2054395 997607 1226880 1839315 1290871 1796756 1180349 3237549 2525739 2884078 3448453 4526736 4573419 3993295 4387820 3904605 4373863 4780879 4228813 612625 1208985.875 811582.5 432388.4063 937400.6875 1240676 1690199 1676903.5 936331.75 2233487.5 1825089.625 1219765.75 3149487.75 4078870.75 3991992.5 4448996.5 2731336.75 2905717.75 1925205 3160707.75 2539063.75 4140151.25 3338859.25 4805107 4119799.25 4504219.5 2395257.75 3536478.25 3759329.75 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine 0 0 0 0 0 4998133 2951835 3223384 1933036 20038494 31649538 29022072 21802684 35664472 34826188 39278604 19284668 95428256 68392696 81004960 109116264 108438936 150676320 118657568 109060880 123970288 137698176 108335272 109274656 12708331 19604644 20971514 13174118 23252538 26140212 37694504 26502506 48069072 87096568 86375408 63055688 92030136 78698344 78719920 79574000 82807400 58662980 42700684 88625496 70124480 106148536 113209480 186229632 136437904 154953040 100332632 172343552 151258864 D-Alanyl-D-alanine 0 0 0 0 0 973592 600317 746906 340978 789740 883070 546942 968637 912709 634044 1081371 713390 1180975 935559 1254128 1554784 1261096 952123 1356273 1855390 898814 953361 1491142 1679455 429093 862902.375 575523.5 350212.5 448675.75 888956.5625 983117.375 1397498.5 367312 728044.0625 1010470.125 838998.8125 2273175 1874994.625 1620877.125 1949561.75 1515821.75 2015933.125 1491535.5 1969456.125 2209447 1353103.125 1115505.375 1658794 1609385.875 1504277.5 1187197.875 1112872.25 1446873.5 Ala-Ala-Asp-Pro 0 0 0 0 0 0 24940 0 20523 0 33291 0 0 0 22344 25078 20637 148468 78953 90273 62715 0 0 61534 53924 0 109168 36492 49693 0 0 33089.46094 0 0 22960.09961 28618.03906 40929.18359 0 0 52031.79688 0 209100.3125 323191.7813 323032.0625 346199.6563 65420.03125 38864.54688 34645.57422 50728.59766 46861.80078 0 0 0 52585.01563 38454.57031 0 0 0 8,8-Dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 0 0 0 0 0 345609 293061 230236 112262 550397 757939 406315 532122 567688 410846 574093 446689 935673 844752 956162 1067577 1387000 1236265 994448 1471834 976359 979481 1254216 1126812 265140 476031.5625 308487.625 198445.1875 372623.1563 448275.3125 646486.3125 550904.3125 255805.6719 492768.3125 487544.4375 369743.2813 1197454.625 2033214.5 2024805 1937762.75 836758.5 1223488.5 788611.375 1213937 1101893.75 1483024.625 1390351.125 1611864.375 1571145.5 1298139.25 667489.5 942069.375 1087453.625 Val-Val-Pro 0 0 0 0 0 30922 17041 20167 0 72295 93065 57989 72961 62913 54343 76648 52685 105891 103863 90870 124886 173087 172286 132316 213951 150943 150597 195320 178102 21809 40308.89453 29854.93945 0 47868.1875 47619.85547 80556.70313 69590.49219 28633.84961 70862.73438 77279.02344 63249.0625 147754.4219 348769.5938 319872.75 358840.875 118621.2578 118192.0938 87464.13281 113380.4375 113795.7266 263586.5625 186758.25 238743.7813 213818.4063 192983.6875 86814.91406 157019.9688 176686.6094 Jubanine B 0 0 0 0 0 249168 254204 317062 165065 301451 470846 316528 350106 350099 238223 333666 276368 2071510 1230424 1816500 1547542 1141593 1202342 1221038 1120551 697209 911241 868076 750744 242496 308903.8125 370921.3438 227557 359627.5 557506.5625 894347.25 937860.25 164210.1094 306048.5625 297855.875 169991.9688 1420190.125 2971861.5 2857937.75 3425711.25 817903.9375 1207742.75 745275.8125 1620393.25 1138378.5 705467.375 596335.125 856240.5 829908.3125 512662.9375 344364.6563 464165.0313 464373.0313 PE(32:0) 0 0 0 0 0 149225 110556 93730 45149 199099 282172 164530 178997 257149 183418 234108 157164 488267 400733 406827 513207 780382 792810 631103 667016 740144 776164 724648 690232 93674 189682.5156 131793.9063 76625.51563 139093.4219 148216.9531 194822.3125 208683.1719 153314.7188 286577.75 250133.9531 158248.5156 566202.1875 916093.6875 1055874.75 964045.6875 416268.9063 497113.25 326238.0313 497353.5938 408541.375 688242.8125 509230.4375 753940 625218.75 727667.75 339872.2188 462011.3125 522595.0625 beta-D-Glucosyloxydestruxin B 0 0 0 0 0 149225 110556 93730 34521 175207 269807 164530 165708 267953 176000 253225 170527 564494 400733 451841 520150 670171 792810 552694 667016 740144 744874 646073 690232 93674 189682.5156 131793.9063 76625.51563 139093.4219 163594.0781 194420.2813 216613.0313 153314.7188 286577.75 250133.9531 158248.5156 498767.5 1047018.188 1055874.75 1038364.125 395010.8125 497113.25 326238.0313 497353.5938 360523.3125 688242.8125 533350.6875 714546.4375 631944.6875 727667.75 339872.2188 462011.3125 522595.0625 20-COOH-leukotriene E4 0 0 0 0 0 225289 205362 280194 141185 237367 356948 245520 290833 265165 218125 339171 237738 1468809 1041583 1519851 1295850 811925 1055795 1126391 939636 650853 720840 830948 624205 193322 276099.6875 290459.8125 183970.0625 310299.1875 471402.75 737836.125 763406.25 135278.2344 315204.875 268691.3438 169991.9688 1109506.75 2422319.25 2451856.5 2401964.75 703985.3125 1130179 707243.8125 1349322.75 905617.875 626267.375 521333.7188 777866.9375 654466.5 468511.75 274263.8438 392413.625 406038.125 CPPU 0 0 0 0 0 45779 35182 35541 13562 99730 152401 98214 102950 108353 76017 121035 70940 217092 188845 200836 239992 509561 474694 249107 562343 437391 294752 444606 401682 48662 84891.07031 55338.11719 29375.4375 93538.47656 109289.8984 183450.1563 121327.4844 42179.90234 85221.8125 87631.04688 99835.57813 291359.7813 508361.25 489106.7813 525242.5 236647.5781 335809.9375 176015 297184.5938 248409.3438 472211.5313 353606.7188 457876.3125 402124.7188 301295.9063 132464 232903.0156 276541.4063 1-4-beta-D-Glucan 0 0 0 0 0 92754 151013 108064 177670 138774 171814 189911 175622 119701 130112 136338 139970 442106 409274 481459 361730 122187 202180 354376 266421 99922 201860 181206 188752 112056 103789.1953 187231.875 189065.7344 129670.8047 132373.1563 186734.375 493180.5625 120960.3828 75497.71875 188186.5938 51642.45703 289663.0625 602814.5625 568196.1875 510402.6563 256229.2031 282749.9688 291757.9375 492493.3125 328415.3125 156992.0313 229934.4375 292763.8438 323432.875 122845.9219 132327.3906 128582.5234 158017.5781 (1-Ribosylimidazole)-4-acetate 0 0 0 0 0 138429 108168 114693 65395 444278 549844 322616 381749 421006 326601 455543 332012 840305 648724 747356 978482 1152002 1076697 882057 1261722 866856 930693 1072224 924827 172911 325115.0938 247541.0469 138886.0625 241668.4375 255515.4375 435257.8438 446317.0625 200754.8594 321331.9688 390329.25 299807.625 1024205.188 1541323.875 1527474 1580755.375 735793.375 962219.375 661077.375 1045947.813 892554.3125 1039575.938 972604.5 1434728.625 1192226.625 884888.3125 440882.7188 698115.4375 785959.8125 PE(30:0) 0 0 0 0 0 1633186 740888 928155 400837 452541 778049 166531 676174 649395 387940 943942 486843 700759 427165 546819 967732 1061889 610043 720854 887450 860711 698851 1107539 1581929 353739 938023.4375 493212.125 257184.7031 518667.5313 832389.1875 916049.125 1238451.25 275340.6875 472382.125 646810.875 342417.875 802708.0625 1121605.875 1087731.75 1081636.5 944173.875 1075768.875 853966.25 785143.6875 1112954.25 980051.125 591195.6875 814908.4375 750814.25 1342631.375 972876.1875 868649.5 1295566.625 1,2-dihexadecanoyl-sn-glycero-3-phosphosulfocholine 12395 0 0 0 0 22367 1054362 127405 7622910 1115624 874283 6799985 870091 1522665 4207413 604828 5465581 3847236 4486209 1516420 1830488 106654 965914 6384843 506936 367294 2919519 600041 707990 629381 249339.6875 2021466.25 8257482.5 737428.4375 233692.1563 413207.2188 2721615.25 9374632 459783.375 1253944.25 175183.9063 1981206.625 2417474.75 2593358.5 2272343.75 1803045.875 425224.9063 693338.6875 2045336.875 450899.9688 144449.9063 704337 679523.25 1846743.75 432232.5 609650.625 292579.125 426231.8125 CDP-N-dimethylethanolamine 0 0 0 0 0 220868 120520 265374 82263 147987 353323 188493 229599 211787 103367 205490 103114 493936 529580 637863 549671 1231854 1379851 663067 914157 901785 643103 813352 652878 105174 160003.5781 120621.5234 106958.4688 146210.75 201264.9531 304944.1875 213229.9844 84631.49219 325932.4688 172805.5625 172476.2656 565519.8125 820372.875 827930.625 796298.625 530494.5 579756.25 489766.6875 577899.1875 535581.25 931396.1875 810717.5625 868024.375 715921.0625 523005.3125 255346.9531 364556.9688 492898.75 Norsanguinine 0 0 0 0 0 250001 190990 237646 161012 553339 853173 499083 421765 572661 445933 660045 335925 1275778 1104466 1448968 1373540 1738484 1525534 1280359 1283105 1219679 1801319 1482933 1426526 259014 403729.6563 387874.9063 237140.5938 287336.9375 423652.5313 458707.2188 240473.3906 239573.8281 673626.75 500629.0313 360443 1767035.25 5140573 5182473.5 5030903.5 1124264.875 1279890.625 968748.5625 1639993.25 1371477.25 1208983.25 1164355 1439383 1096379.125 1529507.625 722524.625 1001895.125 1257848.625 dihydrothymidine 0 0 0 0 0 14018 0 0 0 24788 32055 18526 20374 22540 12681 38608 19632 59124 41844 52583 58032 71077 65530 62103 95985 65346 67429 60367 71277 0 15604.50879 17142.53516 0 15076.11328 14741.68848 15610.45313 16695.15625 0 22539.01172 31085.70313 19648.12109 84477.125 139977.9531 121429.2813 104896.8984 43109.25391 49877.10547 35635.84766 61065.79688 54145.96484 48700.07031 47437.19141 68735.86719 62383.91406 64804.96094 40989.71484 44883.94922 56263.44922 Asp-Ile-Ile-Trp 0 0 0 0 0 96562 306709 124798 479540 83226 144989 100976 120091 165750 121257 103721 114007 380698 304851 303984 348401 75262 189517 366691 137828 62042 286547 135644 165200 97759 82454.15625 215021.8125 235329.375 150683.125 150858.1875 153292.2344 557194.6875 253148.0781 46976.05469 210696.125 31470.40234 160358.2344 269725.2188 204210.5156 222989.7813 245477.5 171023.3438 238104.0313 269973.8438 214799.4219 86639.24219 131612.8125 145379.5625 232637.9219 126754.375 154487.7031 116660.9922 170482.5938 Asp-Leu-Gln-Pro 0 0 0 0 0 215623 141784 123514 67043 198266 253729 223511 258856 218326 147278 266350 211002 402656 294017 478482 688147 438321 436490 423571 665719 276623 288110 429649 471790 117088 195448.1406 177239.7188 104117.2891 133506.5313 213643.0938 342180.75 234330.1875 47299.89844 147443.6406 227436.6875 125089.625 391364.5938 456108.4063 493530 530612.5 367013.375 576768.5 424097.8125 788321.75 635905.25 451981.1563 443999.3438 717229.9375 707776.8125 358862.375 275890.4375 275366.5625 445038.625 N-Nitrosodiphenylamine 0 0 0 0 0 75859 57868 55594 41843 92371 143020 99327 96898 100005 80896 111037 72966 241622 145244 182308 232721 227726 252664 346538 290762 180456 255830 240894 253659 57718 109175.6484 81942.36719 57069.17969 60424.71094 61915.27734 112324.5547 133629.3594 57920.03125 103093.8438 93276.92188 51175.50391 200501.7188 507340.9063 509894.9063 596692.0625 165312.5781 201778.4063 114974.125 227838.6406 202861.6094 186210.7344 215617.2813 317927.5938 268787.0938 203085.0781 102293.4219 172276.2656 178285.1406 leu-FMDP 0 0 0 0 0 0 790259 75965 3135361 306938 212603 1810859 239933 438537 1062642 156699 1261636 2119651 2203982 1061843 1058024 41141 503061 2656704 291184 137202 1498760 316370 250853 202698 74756.67188 588216.3125 2271007.75 268341.875 95265.35156 162513.7813 831699.5625 2693204 150141.7344 575955.125 63216.79688 793717.5 1048876.25 1032437.375 959335.75 787401.625 223972.6406 539122.9375 1248765.625 322080 55674.80078 389186.25 372784.5938 961512.125 132706.8125 212434.1875 130203.0078 167787.75 LysoPC(16:0) 0 0 0 0 0 130765 134458 86503 83367 119370 101441 123469 110116 118668 179013 129057 130625 115335 111808 93697 86324 79031 59325 29712 64951 39776 61280 88987 109490 124567 119276.375 125290.7891 88323.33594 146485.4531 207817.875 204205.6719 222662.9375 124852.1328 168109.9531 184208.4063 200821.2031 61417.80078 68070.85938 85533.51563 75589.85156 132551.1094 294354.7188 250338.7656 86970.6875 162822.9844 116016.5469 131656.5469 104620.8125 113251.3984 134096.5469 199446.3125 136782.625 148642.9063 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate 0 40133 0 0 0 175094 96909 144690 0 184993 165559 164873 173976 167502 206806 142374 76144 66008 154422 179699 194818 237633 173280 152833 142911 274524 141514 98895 178564 263279 223184.2969 104834.3672 70025.42188 185182.5781 211633.7813 151038.3906 131749.4844 162302.6875 172337.0938 157848.4688 119579.8828 65255.94922 0 0 0 58111.4375 186871.875 227529.5313 91458.71094 247793.7344 169902.1406 182652.0781 186456.375 197030.125 66848.99219 159317.75 67087.16406 74529.89844 alpha-Methylstyrene 154233 106503 122177 116699 123262 0 0 0 0 0 0 0 52937 0 0 0 48095 0 0 0 0 0 0 0 28565 0 41192 0 0 29806 15289.99609 0 0 0 0 0 64848.66797 0 0 0 20573.22461 0 0 0 0 0 0 0 0 0 0 0 0 0 26292.75977 0 0 0 2-Amino-2-deoxy-D-gluconate 788643 844461 828848 808680 910871 59881 206956 221420 487071 195927 186511 288045 194759 130699 0 132228 267484 244455 443747 364931 195209 130285 134783 225108 200347 150879 232004 96010 160041 20659 82953.03125 118751.4297 334753.875 222424.875 212550.7188 46013.01172 169323.2656 286229.25 153113.8125 169104.5469 143745.6094 184696.8438 139029.7969 145563.1563 146589.25 205673.7813 25689.34375 187670.2344 224370.0313 207872.4375 79288.11719 95111.07813 100113.7031 0 295530.25 131025.5313 131117.9688 78930.77344 Gamma-Glutamylglutamine 0 0 0 0 0 18420 11393 31570 12824 17752 34772 19485 18255 37634 14399 20957 15878 59546 63576 69200 58182 89114 100487 78788 81407 103837 80230 79221 65677 11107 16821.20508 14616.49512 10471.26758 28037.95703 19331.80273 33480.07031 19634.49805 11762.00977 39733.14844 26512.17773 13570.71875 60204.87109 150179.1875 154241.375 150714.7813 53005.16797 57519.36328 61521.77344 64818.72266 61165.60156 74855.4375 74002.94531 104222.0781 62612.32422 65943.04688 36916.79688 41929.67578 68159.59375 Pseudouridine 0 0 0 0 0 0 207565 0 317219 60239 35299 246392 28161 75031 144933 25859 244774 564954 275497 518632 499514 0 192220 539272 130097 30662 425814 136881 69017 48360 0 112152.4375 450106.1563 89672.58594 35116.67578 41155.95703 249826.8906 0 22980.6875 173927.3906 0 145035.1406 166669.5781 256710.1563 221597.4219 168446.8594 103707.7031 246403.8125 557347.5625 214100.2188 0 130085.4766 169718.8906 436494.6875 0 74020.70313 26777.84961 33345.20703 Glu-Phe-Pro-Pro 0 0 0 0 0 0 215679 17203 677910 537147 295562 2040426 350438 661091 1210784 195147 1351101 1362708 1175702 1028262 1037749 49611 802315 2165481 347233 204464 2186639 561942 300158 246269 47793.45313 700052.6875 1749165.125 221411.1094 100784.8516 130203.2656 762075.8125 1555933.875 166182.6406 983051.5 79860.74219 485637.8125 873114.8125 857692.375 879341.0625 613867.4375 235169.9375 426907.2188 1103142.125 344007.625 57314.79688 394840.5938 568099.1875 1130577.5 175993.2813 295406.6563 150742.5 202027.4063 Glu-Ser-Val 0 0 0 0 0 0 0 0 0 0 36962 0 0 42013 0 53725 0 56795 76537 97927 101769 185348 142556 218180 188789 129377 167135 214012 236411 0 0 0 0 0 0 0 31412.2207 0 72077.11719 29067.92773 0 85138.04688 0 0 0 65413.63672 78959.64063 30734.0957 101461.5313 86492.71094 120929.0547 154820.7344 193388.0469 153726.1406 178246.3594 62143.15625 110774.9141 182050.7656 N-Acetyl-L-histidine 0 0 0 0 0 70042 56162 78578 45982 109763 105801 88878 110239 91618 73844 128354 71451 211675 179778 213747 201890 245098 163311 217805 272204 154802 178039 244916 188476 71973 87025.13281 71421.99219 55361.57813 59216.60547 67745.875 97662.92188 99287.86719 43284.23828 41152.23438 93203.22656 47305.84375 96667.77344 124022.8438 137957.4531 129398.7422 164449.125 247507.4219 281604.875 282447.5938 221878.6719 207238.1094 185631.9063 207963.2344 222949.5156 174112.2969 104746.2031 115686.5313 145646.3281 Ile-Thr-Pro-Pro 0 0 0 0 0 105073 204682 149964 211821 114056 119517 106657 122087 124995 125543 143727 116987 558738 448412 371093 466936 147231 296457 520725 256959 96958 352028 195191 229421 87450 97462.09375 172703.4375 251062.3594 144096.3281 171342.625 228381.1719 506974.1875 119967.1328 122035.9844 229666.3594 48138.3125 0 253728.2969 294709.4375 318007.8438 209264.0469 217381.5313 231279.4375 249575.4375 253507.875 131897.2344 199212.6875 205758.8594 265745.0313 177431.5938 214805.625 202660.6719 179366.9531 2-Dehydro-3-deoxy-D-gluconate 0 0 0 0 0 99364 163000 115779 207350 299373 307681 446880 261231 239323 193572 186175 212573 892919 704246 826360 739910 280728 593956 1089677 639465 269635 638150 469626 408631 163127 130158.6484 253061.0938 264012.8438 146962.7813 197044.6406 262898.2188 646641.125 246846.4063 113945.2422 257966.2031 69325.71875 496935.8438 542172.125 524755.5 508139.3125 423437.7188 437909.8438 395484.8438 840690.6875 501794.6875 299970.0313 547476.875 658459 854021.9375 209194.375 167788.9063 294081.25 294250.4063 N-(1-Deoxy-1-fructosyl)isoleucine 0 0 0 0 0 28606 16660 29435 0 51440 87226 23349 29862 52655 27816 60972 43338 104754 75847 107788 102230 121919 115697 99590 164586 96900 83838 111864 129475 27254 54398.16797 49984.82422 0 40708.01953 38513.16797 54258.76563 56415.54297 0 27361.87891 48870.04297 24311.07422 116593.8906 256019.1406 251719.7188 197803.3125 64763.96484 106755.1094 92861.39844 107638.5078 128360.3984 149036.1719 135304.7188 159683.6875 160548.9688 102305.9141 56299.45703 80236.71875 91253.82813 D-Glucono-1,5-lactone 0 0 0 0 0 85664 104829 74763 116507 42842 38218 22325 37226 50084 38575 29846 42611 40700 45398 44640 51197 34092 30002 45520 23338 32177 40155 29054 32622 34568 33465.64844 54134.67969 49459.36328 49570.48047 34561.78906 29758.78125 71809.77344 54894.26172 36388.76953 35424.18359 32454.14258 43711.03906 37697.96094 34390.14063 41987.02344 44601.21875 48887.45703 38486.42188 41996.97266 42706.03516 35766.69141 40449.4375 42567.75391 39400.24609 57418.16797 56516.71875 47234.48438 41866.03906 Protoporphyrin 0 0 0 0 0 18334 26553 14365 0 29144 45428 32670 37384 40088 36272 44320 44207 73016 48228 80022 99317 91155 85162 89990 115795 69808 96446 105353 121512 10760 32302.45898 27724.30664 16872.7793 23525.27539 40677.66406 44139.73047 110066.1484 0 39189.82422 51896.46875 27980.48047 77778.32813 152745.2813 149859.8906 180767.2188 87499.10156 68574.46094 57512.28906 120255.9141 81041.9375 76995.94531 76951.40625 111896.375 105450.4766 82889.99219 53128.49219 63593 90262.00781 Pro-Val-Pro-Ser 0 0 0 0 0 156606 186012 228318 245227 80812 154745 69914 189970 92597 78786 150504 116268 432506 400901 299980 347622 174730 195242 479830 309896 127068 261717 264981 297071 60800 143126.75 170546.8438 162720.7344 129972.6719 222419.25 249724.8438 935237.0625 111637.1641 82718.5 189411.875 0 316582.4375 471187.1875 427698.5313 371442.6875 311144.1563 185016.5469 218808.5313 272069.8438 242286.5313 164423.1406 164850.625 196921.7188 266173.125 256006.0938 164098.5781 245718.0313 294615.2813 Valyl-Arginine 0 0 0 0 0 56435 344652 116068 1603242 1398075 1084510 2623921 442247 912430 3401372 1145394 4581084 1574405 5369544 2093905 1696387 583326 1833202 3005793 689382 206389 1664798 1811654 1106573 582274 213924.125 1122957.875 2969939 859760.5625 793551.75 399999.4375 1515163.25 4763350.5 844387 3410981.75 1126362.625 0 2026037.75 2028509.625 2093105.125 1484970.375 2096789.375 1325736.5 2762108.25 602825 136941.3906 940056.375 991341.875 1914076.75 982029.125 1331369.125 1021364.375 1074772.75 gamma-Glutamyl-beta-aminopropiononitrile 9743 0 0 7748 7216 31663 33346 28121 27530 33823 47361 23268 49613 34723 29316 42392 29829 76251 48197 52320 50310 69320 41226 80707 79434 60068 73089 95295 120914 24932 36352.11328 27633.19531 33549.12891 15741.21387 28394.54102 23859.54492 49580.33984 0 39692.83203 41548.67188 52453.24219 29262.86328 107691.1641 94319.53125 132349.4844 86596.51563 54353.63672 39646.19141 57386.32422 53294.73438 76931.60156 42219.72656 74435.3125 60532.72656 84736.17969 57533.52734 67951.88281 76451.91406 PS(35:0) 7476 0 0 7371 0 0 131260 60998 1241384 106333 66206 261985 105015 72885 165019 46040 260993 542499 739704 277299 196343 46029 127869 391670 87998 83333 158987 90157 93410 63125 35951.24219 174691.375 412714.1563 111428.4609 60753.28125 40269.72656 555141.0625 707417.9375 59708.12891 111788.7422 64331.93359 150010.9063 173697.8281 142068.9375 142940.1563 162168.0313 52565.4375 266064.5313 281599.9063 79996.65625 48726.39844 116420.8438 161921.5156 188278.6719 69816.19531 129422.125 47530.13672 91332.09375 Lys-Pro-Pro 0 0 0 0 0 17597 0 18125 0 11768 22440 16299 17822 29733 10110 16285 9500 13816 34018 12831 0 17905 45381 20719 21531 52883 20374 34951 25623 0 12600.05469 0 0 0 8249.24707 10896.96973 12631.63867 8667.085938 20126.125 15851.90137 17807.00586 46097.07031 123445.9844 128053.9063 122545.6953 38297.52344 20270.35352 12045.71973 17651.58008 15226.95605 46274.00781 25476.18555 29553.54492 20180.28906 24105.62891 28249.91406 20321.21875 42411.83594 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 0 0 0 0 0 51416 31532 32576 0 54337 74769 28172 47761 84895 49300 64621 39600 133873 123111 101101 125518 250300 253269 145525 233217 224487 221866 246982 277585 33319 61392.58984 30843.7207 14216.20703 41659.00391 45508.90234 73617.70313 66733.375 22257.15234 58058.18359 59138.81641 51479.32813 186668.4375 530229.875 622476.0625 558119.25 126655.8438 143500.1719 95539.28906 145203.0313 105199.9297 185006.5781 138827.9531 172193.2969 127632.1094 226786.5781 92074.74219 150299.7813 181936.875 Nicotinamide D-ribonucleotide 0 16551 0 10047 13771 38463 30427 26236 0 46129 52784 39074 42353 52086 36953 56060 34495 87760 84380 77708 95542 118783 132580 85617 103872 90495 126970 115580 109939 29826 38042.98047 35313.32031 22685.86914 39100.85156 42589.11719 52882.58203 47108.41016 26954.43164 56307.65234 49253.26563 34903.41406 114796.1875 178121.2031 172761.5469 157428.2031 77001.375 89004.74219 64239.85938 100526.6797 72175.77344 102406.0547 89641.28906 105233.5625 91200.91406 111371.4609 73443.4375 89017.32813 98538.9375 N2-Fructopyranosylarginine 0 0 0 0 0 88074 55744 58274 21153 67414 103755 65288 66295 35791 64512 69044 45994 138891 84631 154606 187286 150260 156445 147884 209210 106697 85773 157673 128601 53297 67577.92188 55833.75 39561.16406 22883.84961 45474.57031 72969.38281 75245.85156 0 25769.86914 54719.81641 29288.70898 96987.375 265531.8438 266322.0313 236241.8594 113610.7578 182826.8125 131842.3125 233435.2813 187487.4219 127823.2422 110132.4375 206100.2031 190323.7188 96329.77344 58065.28906 81429.32031 97730.98438 Calystegine C1 0 0 0 0 0 15697 12911 0 0 0 15478 0 0 0 0 21097 14864 25147 0 56096 24702 30524 29632 0 32714 0 0 27312 55502 0 17098.53711 17493.0625 0 0 0 19736.60156 0 0 0 18137.37305 0 41044.88281 98345.67188 102593.9766 81424.30469 18670.8457 57995.24219 25709.06641 33175.47656 28175.80859 25138.55664 31175.73242 26284.63281 24778.77344 33819.51563 17954.76758 0 27633.53711 Asn-Thr-Pro-Pro 0 0 0 0 0 0 20796 22887 0 58835 80442 99966 76475 77885 63872 82691 30538 150163 135526 215808 196790 234391 184674 245950 210025 182024 190042 207240 166873 29200 37930.03125 54429.33594 29682.41016 32200.65039 56333.59766 79367.89844 54735.07422 29879.00586 72610.21875 60051.33594 43220.28906 102049.1094 130223.4219 143430.4063 120511.8906 122621.7031 136189.375 106053.7109 188022.0781 153097.6563 142607.1406 124110.5781 204381.9219 172030.8906 130758.6016 70868.53125 142618.375 119274 2-acetamidoglucal 0 0 0 0 0 0 0 0 0 44890 114668 44703 0 33865 49418 62382 10180 171201 87421 93164 111497 197733 128409 196683 184616 161797 145079 171028 202723 0 0 10891.03809 0 0 0 39743.375 48328.42969 0 44031.35938 52793.35938 38444.53125 261586.0156 322222.6563 249871.4063 379688.3125 176971.3281 126603.4766 56186.63672 158621.7969 118441.0625 143475.7969 140064.7969 201060.4531 142492.5938 66636.83594 59541.17188 140190.6719 177974.3906 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine 0 0 0 0 0 0 0 0 0 58552 76929 99966 73758 77885 63872 82691 30009 140217 135526 215808 196790 161085 187685 220462 191962 182024 185047 207240 166873 29200 30956.48047 54429.33594 29682.41016 31109.40625 56333.59766 79367.89844 48351.6875 28671.50781 72610.21875 55584.55078 43220.28906 96710.46094 119031.2969 114483.6797 111676.6406 122621.7031 107857.4297 106053.7109 173392.3906 141052.4375 133967.2656 124110.5781 204381.9219 172030.8906 70310.67188 84848 113792.9375 88880.07813 Ile-Ile-Ser 0 0 0 0 0 216160 124615 87456 0 24884 49921 0 32122 70727 45007 124175 35491 0 0 0 0 75617 18799 0 27535 80496 66241 85672 121201 15347 86597.97656 37488.49219 0 30125.30078 99721.89844 52165.03125 34946.25 0 58183.42188 83796.64063 37487.52734 225282.8281 490838.25 527772.1875 488079.5 65601.36719 32739.0918 15056.25293 0 20401.94727 69219.95313 43380.40625 33852.12891 26494.55273 245951.9531 123520.1016 113599.7188 162690.625 homomethionine 0 0 0 0 0 31355 18883 0 0 47012 73045 39497 63738 68167 33555 70474 59164 102612 90548 110826 140587 178852 146495 193385 155939 130963 189057 181076 167751 0 51774.51172 43261.18359 19815.30469 40295.07422 32355.38867 51454.50391 61714.37891 28057.19531 65625.8125 78864.48438 56698.98438 101967.9063 211601.0469 254519.2813 250849.5313 107532.5469 100283.8281 64370.61719 115695.9609 114777.9219 142617.5156 121589.9688 166008.4531 137336.625 164013.7188 85753.3125 124514.4922 130677.5547 LysoPC(18:0) 8715 0 0 0 0 24237 24354 0 21740 26426 53379 23201 37772 26635 21895 27665 18938 116178 65691 112786 95344 119954 89526 127526 111543 88619 108715 108344 118372 0 21439.90039 38609.39844 42363.51563 126127.5859 115288.4219 114576.9219 107394.7188 28695.73633 78795.82813 50993.55078 59442.51172 11133.53809 155902.2031 139384.8594 135837.1875 92453.03906 141093.625 95530.03906 124759.6953 103028.0156 36985.61328 57798.30078 91630.28906 72288.42188 60332.13281 31095.43164 59928.97656 69275.10156 Apigenin 7-O-beta-D-glucoside 0 0 0 0 0 239824 203012 124825 34214 57752 86005 0 56776 137760 97601 267007 131886 14168 0 0 17606 113828 40967 25650 56445 116736 244390 229215 293358 35037 219247.0156 71251.36719 10070.12891 61358.95703 157752.4844 124042.2422 69564.04688 26479.83203 93455.78125 182243.7188 64160.69141 417516.3125 793304.4375 736615.5 783120.0625 168193.0781 62347.08594 39660.71484 14974.89063 37059.46875 115056.0859 78445.03125 57215.27344 51262.73828 626005 321742.7813 198979.0938 399301.2188 N-(1-Deoxy-1-fructosyl)threonine 0 0 0 0 0 0 0 0 0 113487 22376 212212 95209 64669 0 35514 64155 633347 289530 392668 358268 61520 141513 906958 252238 62950 164959 72058 85082 0 0 33066.23828 180093.5313 0 0 0 117763.7656 307047.0938 53726.33203 138865.1875 22293.12305 120330.7969 116794.3906 83142.46875 131283.4219 136054.4375 25817.22852 293287.125 656556.5625 255125.25 124491.2734 427701.0938 825033.6875 803489.4375 134384.4063 87864.84375 87161.63281 70758.89844 PS(32:0) 0 0 0 0 0 0 23436 0 30970 73310 90521 101694 90212 98041 82607 73392 74147 261091 235361 177704 167772 97545 199855 275576 192870 105260 340339 189750 186978 25264 61664.27344 64335.40234 40110.01953 58763.86328 51021.00781 73760.97656 154680.3125 96443.48438 61841.86719 115461.0313 0 302321.9375 440598.375 394897.5938 466845.9375 132201.6719 146537.4219 103926.0234 168688.2344 147479.9844 103805.4141 178308.0313 210888.625 273511.6563 115650.0156 84787.29688 120806.0156 114837.6797 L-Tyrosine methyl ester 0 0 0 0 0 105176 81097 62592 25453 67529 98631 21098 45242 35633 24454 111510 57564 89728 80868 94173 144982 106486 78082 84622 135170 50306 39187 87273 103810 30289 93784.59375 62271.28125 19134.44336 63716.59375 98699.53906 100732.4531 124333.3125 0 23051.29102 36026.05469 28691.02734 76215.33594 119376.875 129987.7266 108067.5781 111519.2422 136611.875 103257.2266 167576.6094 165860.9219 115485.9219 53384.00391 114255.0391 108466.2813 101558.5625 71165.3125 34456.44141 95106.75781 Harmalol 0 0 0 0 0 83330 57178 45977 25674 79869 96750 87979 82233 107896 102942 96960 69444 134889 112962 136960 164076 215349 193773 196682 216896 156290 200398 229242 226549 42884 79735.375 57841.86328 25778.30273 54635.50781 73300.45313 82808.01563 103254 90101.82031 114519.7969 92769.60156 71264.78906 136317.1563 179148.7031 153681.4219 176973.2969 135483.1719 142700.3594 112280.2188 141093.0625 144471.2031 161662.8438 182350.9063 196878.4844 174243.8906 187418.5625 157271.0313 161240.6406 180449.6406 Hercynine 0 0 0 0 0 0 33976 0 281957 60802 22008 395759 37521 114674 199290 21410 283955 470621 491529 342161 300562 0 224295 849527 110079 44169 579950 120176 64091 45481 0 113169.5469 374005.1563 61825.55859 14568.90039 19820.42773 218610.6406 1668906 112481.8203 708445.3125 39936.04688 177919.6719 309693.875 325136.7813 352627.5 206791 101612.7969 216621.5781 598850.0625 132176.3125 16733.41797 206203.2813 266795.6875 610798.8125 60576.11719 102996.5313 41676.23047 76030.36719 Chrysophanol 8-O-beta-D-glucoside 0 0 0 0 0 62260 34934 57493 0 136815 230544 125567 178036 197715 112976 225735 126133 234374 228391 236747 282643 583756 562281 332374 566605 645340 363377 619458 527281 65381 135142.0469 82892.84375 36122.69141 73920.25781 107041.4219 169100.3438 125599.0234 87950.15625 221637.7188 176294.7031 161174.1094 325359.1563 308479.4063 298735.125 312471.875 298287.8438 301641.625 185283.7656 287356.3125 275326.1875 600991.75 486308.125 603001.5625 462283.625 431499.8125 208376.6563 329803.8125 437738.8125 Laccarin 0 0 0 0 0 0 71163 16972 309679 153490 150457 243581 88331 113206 390680 178194 496099 181293 566222 167856 156973 107456 201447 347941 89532 24442 190099 200484 215510 86880 47331.87109 118846.4063 293677.4375 128177.6406 98918.34375 62495.46875 140997.1094 570855.1875 141711.4063 447464.4375 183742.2969 533682.375 287794.4063 299845.7188 261984.9375 186497.4219 261121.0938 137320.5938 226862.0313 96816.98438 16785.50977 108641.6094 127741.5313 177721.625 145901.2656 186064.4219 168473.4844 149289.4219 Succinyl proline 0 0 0 0 0 10635 0 7756 0 52399 55205 39256 59431 62575 58571 67673 55269 83568 29071 53493 69049 112734 93070 81099 97214 82676 153362 196507 138453 26004 34781.91406 30772.26563 13419.24023 17718.39648 25379.23047 26692.01367 16847.93359 17060.54297 59077.89844 43844.91016 54766.07422 165014.0469 248885.4063 266837.5313 248569.4688 89215.83594 79751.48438 48096.60156 47937.99609 56712.54297 75586.27344 56618.19141 80268.17188 76608.125 145111.2656 80597.22656 124476.6172 92681.11719 UDP-2,3-diacetamido-2,3-dideoxy-α-D-glucuronate 0 0 0 0 0 18214 0 0 0 29376 40670 39743 29361 48051 17229 31065 13217 54756 66920 43731 49878 107031 121362 63582 62700 142552 67850 139510 87583 9466 29330.04492 10645.41895 0 10409.13965 16515.06641 24727.66992 18792.60742 0 34498.73438 32705.19922 15058.28516 72445.89844 74607.14844 84003.70313 74267.29688 78251.53125 66714.25 44362.39063 73337.70313 69467.36719 101396.6094 86476.38281 104093.1094 58297.50781 51235.09766 32578.58398 45514.8125 100836.3984 Asn-Glu-Ile-Pro 0 0 0 0 0 30986 0 0 0 30614 64372 31791 58796 76148 41400 77771 40214 82336 80102 100894 97573 112515 123829 149762 112923 127135 126902 143443 136014 21730 45357.13281 28291.84766 22425.51953 27623.44922 31254.9375 52710.18359 70179.32031 25755.26758 74915.55469 83657.33594 44527.26172 78009.24219 103679.1172 87784.41406 84099.375 80297.92188 83254.20313 61369.89063 86174.51563 78291.95313 97200.89844 93720.47656 171845.9688 115814.4688 106093.4922 74952.72656 107896.5859 114861.4922 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 0 0 0 0 0 45047 23083 24475 0 92290 106106 71270 62602 70861 64258 84294 42573 134303 123804 169436 222979 247028 197799 172482 282178 168333 121345 169738 176822 30606 71798.17188 53984.55859 18220.20117 40472.125 53655.42188 85599.41406 65390.49219 0 51494.62109 75567.80469 64385.42969 187969 309284.7813 297202.9375 344540.7813 133847.25 222508.7344 131421.3438 214251.3281 198780.2188 180009.7031 174381.6875 275155.2813 182239.1094 118305.1641 44602.875 73166.67969 114237.2266 Deoxyadenosine 15274 0 0 0 0 63816 79968 52171 51458 144778 139052 98847 109061 143342 147544 179204 143735 183043 129650 150352 146330 192958 155455 139775 140156 106404 164602 169346 143828 87484 96606.63281 92077.13281 85891.73438 112338.1328 143310.4844 143867.6094 207447.625 82749.70313 175320.1406 178563.4219 125990.3516 358018.8438 561400.625 522899.625 548357 157946.4375 226718.5 146371.9063 164268.4844 133115.2656 170753.8906 159091.25 162910.7656 172321.7656 224378.4844 161079.5938 160541.0625 178587 Ala-Pro-Pro 0 0 0 0 0 64293 87966 63870 69741 50454 101122 75845 71007 63961 83819 52728 92376 20279 31660 31153 26585 33485 41895 0 18509 37564 43352 59527 61082 60141 98257.1875 69451.375 84145.64844 41188.875 36100.19141 30408.93945 59164.97266 71832.875 44186.28516 88044.40625 105686.2813 50899.77734 59084.83203 60985.28125 62605.36719 83087.42188 41503.33594 48845.89063 24735.73633 32346.66797 20190.04688 23062.61914 0 20806.21094 58166.67188 67251.30469 54076.52734 92364.875 7,8-Diaminononanoate 0 0 0 0 0 196245 83946 124005 79455 61887 135679 29530 92822 80390 39279 125230 54189 132563 90500 88612 146803 232994 102476 123592 196622 149664 110640 157107 311218 63840 154401.4531 68707.625 49685.88672 71048.29688 156034.6406 164858.3906 321992.4063 0 76544.66406 74983.23438 51235.41016 700132.875 356736.25 310467.7188 430788.2813 212703.0625 188884.4063 135518.3125 124467.6172 202642.75 200826.875 90944.71875 156085.8125 132837.8125 222933.0156 103931.3594 128633.5313 217058.1406 Caproylcholine 0 0 0 0 0 13429 29227 14698 33922 85191 137879 118105 105846 107810 132135 64389 65019 165327 201135 146596 134108 90887 152439 231404 120805 114810 161856 115204 125688 51789 51074.71094 65060.1875 70201.16406 52298.69922 39648.48438 79383.5625 203328.2188 125479.3672 124105.4297 112768.5703 78852.78125 123698.1328 122211.6172 127629.7266 128668.8203 124280.5469 195904.9688 121672.3594 165561.5469 143181.1563 103790.7734 131995.7813 146199.8906 181890.2813 130295.1563 134989.7656 142423.9844 116321.3672 Octadecanamide 0 0 0 0 0 0 136696 28317 803980 340969 228903 919573 171304 303399 1032468 235898 1300664 709447 2134928 788537 745786 93292 640314 1329198 197358 66064 599422 448474 234590 147540 43532.12109 415560.7188 1268562.125 229357.9063 182818.0781 67753.97656 443887.375 1388160.375 200692.875 1012734.625 202305.4219 61478.71484 524031.6563 535270.5 630307.1875 448311.5 483397.1875 447445.3438 987648.0625 218997.9219 19544.94922 301746.7188 331383.3125 737169.3125 217278.1563 311661.25 208662.8438 226893.8906 Phe-Pro-Pro 0 0 0 0 0 31359 53709 50038 36679 43446 54778 34339 54102 55611 61907 65963 76241 50830 36883 47804 51396 45224 23975 34800 61593 17370 80648 63816 62573 49210 57804.72656 53272.08984 40046.9375 38902.16797 50420.50391 50107.72266 67553.48438 39885.57813 48804.05859 62522.19922 39532.38281 95314.6875 214181.8906 208822.1563 300391.9375 86648.76563 46281.27344 40803.8125 36832.86719 43992.29297 38407.0625 69382.77344 63066.48438 56190.74219 87183.80469 55370.35156 58530.12891 82480.57813 2-chlorohexadecanol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19530 0 27060 0 20164 34734 55350 29089 25309 41184 26170 32355 50892 37996 0 0 0 0 0 0 0 0 0 0 0 0 53117.35938 116285.0625 104824.8047 99389.32031 24904.61914 40314.26563 0 22232.0957 24537.84961 27970.58398 31282.82422 27096.96484 26853.45898 39760.26563 0 30665.16406 21518.55664 Semilepidinoside A 0 0 0 0 0 0 442389 47044 1454061 1195097 687856 4690637 767742 1583413 2777743 431675 3099358 3218904 2314802 2264125 2381214 97903 1677159 5034037 841381 459809 4935365 1333521 614048 499538 102049.2109 1562007.375 3804594.75 505524.5938 231315.2344 297545.3438 1840228.625 3518646.75 321291.0313 2187764.5 197842.0938 1085168.125 1935575 2077043.375 2189880.5 1405934.125 551624.25 1041030.375 2656176.25 719921.625 120535.3281 1011921.75 1378263.625 3071436.75 319561.1875 647331.8125 349297.0313 472258.8438 N-Acetylglutamine 0 0 0 0 0 33453 0 16034 0 32555 115581 33937 57240 91041 34856 119728 75228 163644 121743 165713 213734 177008 157974 167708 244914 142447 181716 212094 240750 0 57629.88672 39826.11719 17530.94727 30764.02734 83856.82813 60120.13672 113651.8984 29126.69531 74384.46875 103024.1406 47986.625 524055.2813 358922.4375 361894.1875 418791.6875 182365.5 144216.2344 92570.59375 183524.375 192321.8125 184547.1875 139938.75 186866.7656 164736.6875 239469.4844 150726.6094 182850.0938 143228.25 Tributyl phosphate 0 0 0 0 0 63227 90295 62616 163492 104951 128586 134883 118327 106327 164502 108625 112695 261050 270966 235745 133784 118056 126542 275113 147664 93174 247276 139133 148300 108363 97090.98438 119380.375 171108.3125 85278 92661.00781 101999.8984 236229.4688 95444.625 128729.2656 159815.4375 138500.625 118390.9609 249440.3906 231002.4063 253460.8594 148500.9844 173682.1094 120360.4375 217014.4375 122887.9688 134016.8125 126535.3047 154873 276450.6875 148518.2656 159427.6875 151657.6094 142912.9531 Val-Arg 0 0 0 0 0 135916 160703 105906 210947 50375 40161 0 88687 79129 33932 0 42210 0 29008 0 0 0 0 0 0 0 30308 0 0 0 29937.04492 40045.95313 49955.96094 52481.00391 49135.55469 0 69466.6875 45285.03516 50390.42969 35456.35938 0 0 31234.66211 0 0 0 0 0 0 33517.85938 40502.02734 96586.05469 0 37447.48828 73569.71875 71612.02344 0 29680.56836 L-Tyrosyl-L-arginine 0 0 0 0 0 510936 811447 551096 1038546 157540 365075 267968 148726 620104 640049 347481 488853 525833 482116 434019 501042 291821 451288 570342 299395 322503 191867 119277 124064 357600 308083.2188 478190.1563 512673.25 492943.5625 322137.1563 283057.2188 1201450 644286.0625 342022.9688 462328.1875 278915.875 661865 442245.4375 502147.9688 410730.7813 447694.4688 532779.875 416895.0938 395632.6563 353691.1563 362725.6875 629813.375 384782 536958.9375 600117.1875 562387.375 419287.6563 358356.1875 N-Hexadecanoylpyrrolidine 0 0 0 0 0 62554 52699 26005 23526 42892 72932 61594 40196 74634 54426 73271 62081 92553 96894 90101 112707 156959 147294 137551 163776 154942 149806 144308 132358 36028 42510.83984 42571.77344 23098.46484 56962.33594 48202.94531 70966.00781 76747.0625 38708.31641 72469.26563 66994.5 38941.17969 104004.1875 122253.7656 142273.5781 125220.2734 102447.6719 105644.6641 90909.34375 110794.6953 96889.11719 125907.0156 109777.7344 181083.4219 140356.2656 149482.5 80332.26563 97365.80469 117030.9219 GF 109203X 0 0 0 0 0 109820 122709 114274 107006 146755 205122 165778 190097 152112 166911 172184 197428 170569 120820 155542 180428 173998 154371 197851 253080 145334 289598 239073 316641 94891 156790.8906 161503.9219 145668.1719 70989.49219 91972.29688 117949.9609 237311.7656 87102.29688 184781.875 207714.8281 155753.6875 417172.9688 326790.375 316769.3125 355374.0938 234246.2031 152480.0938 112294.3516 159228.75 154801.7031 189206.8125 190590.875 279006.8125 280649 216137.0938 202267.875 247581.2969 269337.6875 Dicyclohexyl disulfide 0 0 0 0 0 878280 1132530 697455 1003214 558654 848262 457695 725880 1223309 898420 904000 913607 954946 774976 371242 617364 612407 605479 1156652 545304 614274 1115020 1119953 1027347 515615 821827.8125 748821.0625 751963.5625 591824.125 717760.375 679512 1827496.25 931822 602876.0625 1218841.5 459629.0625 227672.5781 975601.1875 944065.125 997137.0625 908122.1875 752342 823482.5625 660144.5625 853610.1875 656872.375 659586.6875 772431.1875 954225.5625 1412043.5 1480570.625 1087155.5 1377650.625 4-(Trimethylammonio)but-2-enoate 0 0 0 0 0 19615 0 0 0 66660 48445 27856 57603 79862 30072 74851 44869 60343 76064 65419 101894 144598 181101 163651 165618 147561 197986 144643 167665 0 39115.91797 15549.16699 0 0 33591.03906 49660.23047 49561.88672 0 71992.07031 55812.59766 20265.80469 72083.47656 124218.1016 119657.3828 142107.1563 62291.05078 82880.72656 50513.82031 131860 93504.875 141683.125 208988.1875 315723.7188 223754.6719 212297.6094 123775.0234 192486.25 149970.9063 Valyl-Histidine 0 0 0 0 0 108352 62565 103456 40442 83135 143364 114570 93061 133217 71849 99907 62108 301465 341421 315354 297979 518773 589837 412626 409168 523276 384139 421804 342075 52679 71324.35938 73138.24219 47974.69141 101542.1484 120907.5391 149117.7188 131878 46260.84375 164313.4219 100668.9141 86070.17188 292294 400313.3125 395076.2188 395407.7813 272903.3438 349527.2188 240905.6563 327857.6563 290438.3438 424930.4063 377979.75 411992.5 332063.0938 286024.5938 159653.8594 216589.0469 274524.875 Fasoracetam 0 0 0 0 0 28606 0 0 0 29914 87226 0 26536 52655 27816 60972 23710 104754 71543 107788 101779 126644 114871 99590 128933 72937 82454 89999 98726 27254 54398.16797 49984.82422 0 18499.13281 23873.12109 45694.38281 23274.29492 0 26258.80664 27622.7207 0 121183.4219 240838.4688 265309.4375 283625.9063 85871.05469 106755.1094 92861.39844 107638.5078 128360.3984 81509.57031 71354.02344 132094.9219 80351.04688 95672.45313 56299.45703 52857.09766 82690.92188 ATP 0 0 0 0 0 73646 43277 82160 24543 46682 92594 59395 59290 91897 46400 79174 29819 273689 229392 271337 214232 277526 364226 301681 234220 305730 228611 350433 241399 20588 37942.07031 24888.18945 20931.85352 76228.82031 85679.42969 98633.57813 77578.42969 42052.25781 118088.7578 83557.05469 56144.29297 204324.1406 322878.8438 368798.875 345310.5 199852.8281 229227.3281 168898.4219 191906.6094 158657.5781 182492.0625 181870.4219 226670.8438 186785.6563 119712.4766 72960.26563 93056.89063 144982.875 2 -(Butylamido)-4-hydroxybutanoic acid 0 0 0 0 0 48657 69072 77486 60485 71702 73988 66534 70144 70289 73892 58445 76492 141422 68029 108600 110678 41602 74751 84494 80954 0 70309 55821 72774 112419 100604.8672 109869.0078 86727.14063 164179.0781 164975.8281 171762.6875 262760.25 26182.75391 79230.83594 79327.58594 68807.35938 55436.17188 87171.73438 117952.1484 108698.5625 101249.8984 124697.3828 76644.44531 43337.99219 96914.45313 54576.65625 70873.69531 80489.66406 56258.55859 68455.59375 101865.0391 79962.15625 57685.38281 Ile-Arg 0 0 0 0 0 0 0 0 0 37224 45604 29439 0 26189 23790 37590 19871 76338 38770 62563 84889 85861 82363 79244 123664 97529 80082 83388 87154 0 0 0 0 21982.84375 23843.66016 27443.92773 27836.48047 0 0 32725.49023 0 67991.57031 121097.5938 99480.5 110156.9141 65857.46094 68940.35938 35423.52344 82272.69531 45991.66797 82815.35156 94049.05469 102807.2188 92488.4375 76075.5625 33847.25 54885.91406 66427.02344 carbidopa 0 0 0 0 0 13288 6974 11154 0 47728 71134 59152 46472 73187 51555 83780 47549 77731 66205 96080 102212 190646 226227 211295 175847 266403 242491 284143 261037 20947 27752.30078 26751.16992 18019.78711 20595.02539 26310.32422 30218.53516 28490.99609 39166.16797 72175.03125 56630.82422 45415.96875 93455.52344 98946.14063 108130.7969 98397.65625 119144.2891 78596.69531 57557.98828 94347.54688 75992.625 152997.8438 136706.1094 197349.875 171203.7813 172193.125 103823.2422 165618.7188 165787.3125 N-Acetyl-L-glutamate 14136 0 0 12859 0 223831 441191 528257 487481 395753 429644 358747 455398 320893 452514 342776 560762 479256 460856 437266 489319 263972 420599 390872 376309 275787 302768 327879 330912 494831 307935.625 494135 339966.25 434665.2813 443674.5313 422973 853880.3125 405409.25 330604.3438 333521.625 415364.1563 364981.0938 344219.5625 366887.25 385043.6563 387470.4375 515734.5 497502.7813 480342.2813 455446.375 270883.4688 319280.4375 535705.8125 403744.7813 422582.875 387645.5938 253666.9531 297288.6875 Cardiospermin 23861 19055 19961 16758 15521 0 72064 0 534215 31928 23175 173790 32818 63532 100000 0 145548 410302 452319 264698 233840 0 114515 358732 35673 0 132439 24363 54945 24492 0 75337.28125 300684.4063 69871.66406 30594.45898 42544.64063 369907.5625 369229.8438 62135.46484 156369.4531 0 60116.89063 116317.9219 185085.6719 115715.4609 127490.7734 62699.39453 168921.0469 286238.0313 55106.42578 0 47515.33594 44738.57422 207686.4219 25048.26953 41631.65234 0 0 Hexadecasphinganine 0 0 0 0 0 1247326 475891 743027 650792 639030 1224943 783582 1079123 930507 585279 1344956 775641 2058785 1841302 997491 1760121 2564928 1337669 3002979 2730650 1696030 1005665 2139585 2999075 466378 1013443.375 724439.75 685148.1875 566787.75 1006602.813 1396137.25 2288340.75 774379.375 853295.6875 931038.375 1398225.375 1912997.875 2149580.75 2306629.25 2559507.75 2155003.25 2029326.125 1537093.75 2111779.5 2649061.75 2859666 1654338 2711339.5 2169190.75 2423803.75 1207310.125 1742610.75 2641594 Damascenine 0 0 0 0 0 18464 40166 47663 21441 56344 57289 62933 54156 45479 64363 60161 43637 132222 124947 119060 110344 73277 99924 136028 99649 71544 174440 111427 88364 23115 21085.19141 51818.78906 19656.48438 49711.625 45539.46875 60319.44531 89154.22656 54628.94531 50021.59766 64228.26953 19668.04297 96088.29688 224649.9219 211449.4688 226100.0156 88235.27344 69781.32031 66917.38281 81282.23438 67625.48438 64137.75391 96481.53125 97882.63281 115621.9922 70159.85156 51991.82031 76957.0625 64959.82813 N2-(D-1-Carboxyethyl)-L-arginine 0 0 0 0 0 13288 6974 11154 0 51147 74726 54766 53389 73187 57570 86619 47549 77731 76044 96080 102212 214508 226227 224081 181385 285641 241119 271795 217964 20947 27752.30078 26751.16992 18019.78711 20595.02539 26310.32422 30218.53516 28490.99609 36257.40234 70597.49219 61401.92969 45415.96875 92285.76563 99124.30469 108130.7969 108947.2656 93701.3125 78596.69531 57557.98828 94347.54688 75992.625 152997.8438 146100.8594 197349.875 171203.7813 172193.125 103823.2422 165618.7188 165787.3125 Rosiglitazone 1314217 838431 796890 935613 811847 773699 802256 948565 857683 854051 839223 774559 1044211 876234 807074 1110598 954503 861954 870419 880103 960893 789583 757386 827190 948479 616723 1005631 857903 1011540 862560 722992.4375 1024274.688 864392.3125 744807.5 927190.4375 802538.25 965789.4375 656791.0625 798374.4375 1139285.75 881871.625 655495.4375 1422631.375 1662348.5 1365536.125 1028957.063 904980.125 826018.5 875487.0625 1031047.313 804203.625 790472.5 812512.0625 1009921.625 861816.3125 956016.375 842827.8125 985528.9375 4,6,8-Trimethyl-2E,4E,6E,8E-undecatetraene 0 0 0 0 0 199188 219360 208685 279907 51943 127838 0 113688 84365 44348 109169 74519 224746 177190 100405 138171 104831 25624 185246 162984 67874 128714 145967 272512 61761 105754.4141 151243.4844 107648.7734 165654.0313 173005.5781 187977.4688 813426.875 0 50914.21094 104257.2031 0 231094.7656 425969.1563 522329.6563 539350.375 253195.2656 133006.9844 171001.4375 131049.4375 192186.75 99148.10938 65487.11719 79637.72656 121307.2031 140468.0469 118162.625 108470.8281 207020.5 5-Guanidino-2-oxopentanoate 0 0 0 0 0 0 0 0 0 37085 83159 38231 31027 46705 67451 85919 57096 214283 124567 259862 281916 247017 216232 377665 283937 240430 319853 338659 260888 0 62135.78906 50857.63281 23473.32227 23709.51172 36131.61719 60784.48438 29507.63281 30397.20703 60981.09375 100407.8594 35384.57422 293291.5938 351919.7188 377519.75 372489.3125 175134.8125 136364.7656 103918.0469 253761.7344 196519.3594 141171.625 112418.1641 231583.7969 240714.7344 153123.1406 96503.90625 148290.25 148226.6719 Lys-Gly 7091 0 0 0 0 507933 1388760 1186920 1009971 678380 920927 1413996 1077562 1423283 134422 713541 2178989 395786 936719 1366048 1409737 1294462 595665 926269 1617667 174397 657815 239973 817576 20552 389117.9063 379118.7188 251419.6094 1335590.125 998395.6875 109080.0391 661708.875 998388.75 1690436.5 1979614.125 750377.9375 858338.125 882932.875 945377.125 999440 1005510.25 37010.45703 1273632.125 667548.375 1811402 2142730.5 301464.9688 491932.9375 1316254.25 1359401.625 206849.6094 1114153.125 543430.3125 FMN 0 0 0 0 0 562527 255457 302327 147241 102938 168739 49531 145924 138283 67193 183521 95784 213229 138489 162476 259483 451590 179514 175603 227062 255592 154369 270948 420396 119642 252038.5781 130391.3516 57934.17188 200516.0781 318306.6563 335225.5625 405718.1875 54355.62891 78923.10938 108347.3594 67444.20313 296905.125 481710.4375 501197.8438 516463.8438 225683.3594 279989.0313 248489.1875 223522.7656 362082.125 292971.25 154188.8438 195933.5781 178082.3125 258696.9219 130850.7656 138614.1094 223458.8594 L-Citrulline 0 0 0 0 0 48349 27086 34942 12854 42703 77076 48800 51845 56682 46343 73646 52220 117373 86441 84948 79012 151173 143889 118927 193501 194186 168547 185837 216701 33757 61782.30469 49910.15234 14075.88867 32788.76563 44152.56641 77777.83594 87889.07031 30656.34375 59600.03906 55460.78125 52264.87109 130877.8438 130445.5 107897.1875 108925.4844 98786.15625 126494.6094 86447.09375 80955.24219 113940.3359 157252.5625 104587.3516 128322.9219 115766.2422 117539.6328 73141.69531 99827.02344 126075.6719 N-Acetyl-D-glucosamine 8064 0 6653 14711 9425 1488358 1409776 1196679 1825771 793738 1211963 458703 1336818 1440637 1173485 1409832 1312267 1011779 836332 390310 783694 797006 745716 1324721 670336 806966 1203538 1435881 1477345 654680 1428446.75 1003051.75 1141415.25 766660 1015425.813 935519.375 3502062.5 1521938.5 995832.4375 1519217.125 832611.625 502609 1506162.25 1340784.75 1471960.125 1289128 937399.0625 1065355.375 763935.5625 1137061.25 1051388.875 817301.5625 663986.125 1093681.75 2122760.5 2072841.25 1582871.375 1849207.375 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 0 0 0 0 0 15124 130202 32780 407670 34426 44283 404797 92417 0 51276 26551 215708 186404 300562 208012 138401 18795 66497 90632 31136 61244 138382 42801 114468 24897 30479.22852 39509.05078 196451.75 42398.22266 28570.86914 0 108500.3438 114529.375 31927.73047 253503.1719 52475.93359 81554.85938 186673.6719 188996.8906 273964.3125 237797.4219 0 46641.02734 195009.875 100285.9297 13440.75684 49018.61328 48507.15625 155464.2969 154846.2656 0 21558.62109 56840.62891 Glycerol 1-propanoate 0 0 0 0 0 171476 157236 150647 154332 85733 81378 69295 90350 119820 112370 77468 78697 76124 70860 56384 70298 74347 89796 63448 35804 64430 84371 74256 67237 79719 79012.22656 76535.88281 71575.11719 71644.46094 99587.71875 74329.53906 129449.4141 76458.10938 109868.2109 95936.24219 102234.25 77917.53906 77960.96094 74930.41406 77153.94531 87993.72656 87741.1875 61491.04297 33092.70313 71658.66406 70277.53906 69901.3125 75329.01563 76076.91406 93781.49219 100990.5625 89981.39844 85194.34375 N-acetyl -D- glucosaminitol 31866 16409 35981 25934 20551 28597 15474 35167 16228 51162 66349 49372 45173 45459 38665 56476 35867 100186 78593 100732 93258 151293 171945 114705 119872 136465 122448 165962 106418 44370 31823.41211 36778.58203 18003.56445 40423.76563 50228.66016 51785.01953 54414.98828 25008.48828 71571.97656 49154.92188 62000.78906 90214.57813 136045.0313 158385.2656 138656.7188 84313.03906 86910.89844 67815.3125 115265.9766 99394.40625 132983.7188 85762.97656 128102.375 97780.75781 104456.8047 66289.66406 95123.39063 101713.0078 N-α-acetyl lysine methyl ester 41249 49121 49300 42270 35262 148831 224877 153581 190668 164340 171991 192294 155772 131814 175040 161976 150485 154421 152371 135552 131712 114512 160279 156496 161026 64895 113850 142684 109989 160883 155533.1563 162703.8906 151591.1406 138287.9531 192290.0313 192936.875 131983.3281 147555.4688 174695.3438 201865.2656 200350.6406 53787.62891 186227.8281 218477.6875 172250.9219 252312.4531 163636.4688 145215.3594 165838.9375 122272.6172 113976.5781 137279.5625 66796.13281 144904.1563 156592.875 180856.2031 169696.4375 188587.2969 [PR] bacteriohopane-32,33,34,35-tetrol 11128 0 0 0 0 36824 19953 24787 0 0 68222 0 33317 40571 23017 31582 20586 55644 34247 71731 46397 52849 54063 61916 95680 52735 84973 78324 95471 0 22246.85938 19382.9375 0 0 15906.51172 25575.33008 30253.59766 28378.25977 32375.6582 55301.83203 30120.48438 67155.10156 70644.03125 74046.58594 78603.11719 77169.92969 72467.84375 35269.62109 91206.09375 81449.07813 131902.625 104750.7656 185212.1563 132556.1719 136439.7031 105924.0391 155286.1875 126863.4141 L-N2-(2-Carboxyethyl)arginine 0 0 0 0 0 246885 185457 171533 90412 86379 127325 59610 122462 140005 100079 136744 106854 146391 122894 124693 159061 138921 113513 110106 155801 136755 96261 162264 197475 87149 180870.4531 102900.4922 83252.07031 146040.6406 148103 120836.3438 206920.1563 90339.67188 109372.6641 133524.5469 128971.1172 93622.45313 190047.9375 222387.5781 181813.9219 149392.1875 201881.1406 154399.2188 205420.3906 224949 173201.125 121947.5078 162780.5781 141001.8281 193179.1094 163135.8438 132054.2188 170526.75 sn-Glycerol 3-phosphate 0 0 0 0 0 73646 35784 65558 24543 47652 92594 51039 56998 67526 45095 64355 29819 243552 203371 230589 195194 263723 320131 287063 215679 267572 228611 301212 205277 17034 37942.07031 20847.17578 15437.50293 55280.86719 63712.15234 92746.96094 73012.41406 42052.25781 118088.7578 84762.24219 37194.32031 204324.1406 311463.2188 311835 292713.3438 143583.1875 211760.6875 127574.2344 181164.6406 172496.5156 179460.1094 121399.6719 225038.9375 182851.8594 109058.2734 59240.05078 95565.71875 138228.75 trans-Hexadec-2-enoyl-CoA 0 0 0 0 0 453991 474240 369425 519075 243038 406033 212299 416579 568624 465870 484382 477541 490244 352796 201012 351031 278769 275434 710197 296154 279647 589474 588550 620626 241030 393506.5938 402312.125 359244.7188 249657.2344 347327.6875 343374.7188 662991.625 659546.0625 299010.6875 563570.1875 214209.9375 100969.5547 553301 430653.125 476397.7813 406281.75 324530.8125 407325.3125 323554.75 384244.5313 370822.625 310816.1563 398880 489083 777637.5625 658269.5625 598283.625 704164.5625 Enprofylline 0 0 0 0 0 121930 67101 141183 34291 216067 390941 271939 246753 278079 186192 256971 136378 402847 449497 508843 432681 804685 796439 482677 620927 923121 622401 742108 614576 111903 193604.8906 162992.8594 91873.92969 150327.4063 152676.9844 194016.8281 154467.6563 111492.7578 416491.5313 242475.0938 220045.3281 412526.5938 713521.6875 737067.5 656112.75 449939.25 509261.625 331904.8438 485128.7813 376138.9063 590387.0625 582169.5 662287.5625 488415.625 568039.75 481313.8125 488425.9688 474595.2188 Shikimate 67228 44870 43053 56807 47386 94058 77942 103915 105798 104818 132429 120802 138793 127487 105635 137859 93584 311016 182781 218380 183799 237620 180040 345799 349487 221586 293655 303752 345457 81470 117200.7656 103837.8906 118555.7891 111037.7734 121783.6719 123111.5469 281390.0313 86934.98438 126716.5078 136166.25 104454.4766 280184.4688 392040.75 385360.9375 420586.8438 267427.0313 217848.8438 152198.7813 264547.6875 267209.1563 308479.5313 276124.2813 374284.0625 350471.875 239601.7969 146771.9063 251882.3906 245780.2188 N5-Ethyl-L-glutamine 0 0 0 0 0 66931 46625 67025 26432 307784 427610 283895 295977 266065 189541 267538 198122 1092563 737129 1145951 1034711 1177939 1009894 763421 827794 858191 747878 692737 518939 172689 272321.9375 219567.5469 136494.4375 285833.3125 312346.75 351442.9063 261651.2188 51306.75 151720.1406 104840 99784.55469 783211 1870455.5 1921229.5 1876972.375 532657.9375 1014951.875 794653.5 1303865.25 923608.4375 862914.25 680971.75 955903.6875 684865.4375 406706.5313 195233.7344 328037 394544.5313 [FA (16:2)] N-hexadecyl-ethanolamine 0 0 0 0 0 863262 586696 726626 560946 1131460 1303885 845849 1041937 1345169 952219 1747044 1091268 1671257 1246765 1647099 2055444 2704354 2054071 2264683 2785123 1977184 1932832 3228182 3168607 565320 1195155.125 759141.8125 514000.8125 755970.625 972570.25 1420222.875 1700409.5 612876.4375 914532.125 1466289.375 1187021.5 1924248.25 3443489.5 3100841.75 3355148.25 2505623.75 2781516.25 1960343.25 3086326 3133449.5 2602051.5 2332397.5 3235716.75 2884079.5 2929712.5 1527159.375 1961672 2505470.5 Methionyl-Hydroxyproline 0 0 0 0 0 666598 274801 351557 167589 135819 234095 115202 168068 194120 123082 275872 185211 265473 155510 230652 276675 421241 259472 217126 318822 416313 235658 368809 537455 202144 445321.2188 224967.1406 105651.3828 233098.375 422803.7188 509424 536522.3125 100539.0938 106094.7578 115106.2188 117921.3359 376544.625 500563.9063 521392.0625 528166.1875 328692.4063 413754.75 369810.5625 293651.8125 518326.125 296255.2813 208242.1406 298860.8438 224841.3594 320276.3125 169096.2969 212428.6719 273990.5 Fructosamine 0 0 0 0 0 161228 110128 128015 94929 154822 273764 130273 200554 212768 204655 280178 194686 277404 221310 257872 318055 582185 353989 504988 553768 377715 574579 507194 630828 104012 142650.2188 153005.5469 89386.69531 72180.5625 138851.5625 165113.0313 225016.4531 138046.6563 243806.125 290793.4375 150411.3906 324993.25 974734 1053587.125 1088824.875 465359.625 248396.7188 187055.2031 264746.5 277576 389660.875 345350.1563 456249.3125 464308.9375 580369.0625 355760.4063 498127.5 645252.25 N2-Acetyl-L-aminoadipate 28417 0 0 0 0 220480 116785 193907 58765 180369 297483 178952 170212 248247 239295 416020 178348 1800891 945649 2237561 1879519 2472139 2145786 2611609 1840576 2440558 2542045 2855445 1844266 100866 162291.6406 169852.5938 75550.07031 96384.22656 167258.6875 261789.0625 88786.39844 53223.16797 150104.5 211256.7656 105859.3125 1630639 2477365.5 2541526.75 2467963.25 1005909.438 1039213.875 634882.8125 1857463.75 1228256.5 944850.625 661081.125 1938863.625 1281875.25 1121060.75 377728.8438 1030606.563 1106179.125 O-Acetyl-L-serine 31866 30943 35981 25934 27602 28597 17253 35167 18955 51162 66349 49372 45173 45459 38665 56476 35867 92689 78593 100732 70100 151293 171945 114705 119872 139786 122448 165962 106418 44370 42165.25781 36778.58203 34027.23438 40423.76563 50228.66016 51785.01953 54414.98828 25008.48828 71571.97656 49154.92188 42863.63281 90214.57813 136045.0313 158385.2656 138656.7188 84313.03906 86910.89844 67815.3125 115265.9766 99394.40625 132983.7188 108685.1797 125625.2969 90395.05469 104456.8047 55121.19531 95123.39063 101713.0078 Ala-Val-Val-Pro 0 0 0 0 0 33202 190580 46948 735844 183707 115040 131750 44852 210917 214315 28785 106397 252389 259400 45430 40921 37080 129819 55017 0 36254 100991 15819 0 133588 58787.02344 85643.27344 225794.3281 402681.75 125674.2031 60185.375 229505.2344 247976.375 68916.8125 41814.03516 13708.67773 113139.625 86621.74219 80574.13281 94597.35156 110509.0938 44160.26563 213799.9219 78614.27344 34360.04297 53378.89453 56946.14453 12643.75684 52619.26563 42816.58594 37561.19531 10354.05371 11053.52051 Ala-Glu-Asp-Ile 6859 0 0 0 0 69990 83102 56202 122638 137663 190072 183485 160418 122444 219802 127782 145110 293446 252975 160446 171411 119654 129435 327070 162118 114745 270500 171656 158307 114281 108523.3125 177720.8125 191848.0156 112132.75 109212.7266 121457.9141 294994.5938 206723.2188 147840.8906 257575.2344 138627.3906 293346.3125 233988.6719 270224 263502.8125 237546.4063 176970.4063 129879.5 207918.8906 131512.2656 135680.5469 181830.1719 214224.125 251897.1094 144514.2344 181820.5313 162883.1875 163644.9844 1,3,5-trimethoxybenzene 0 0 0 0 0 12447 0 9947 0 15240 48843 33415 24876 45447 12455 28990 11414 84947 128149 60962 65129 124665 237731 78899 108125 246021 89555 172785 98790 10144 24189.11133 14465.54883 0 15076.37598 12003.70117 19639.06641 12696.07129 13465.14453 49697.34766 34237.32813 17987.27539 138008.4688 211598.0313 159640.0313 174708.3125 141130.8438 73381.91406 57658.30469 67583.39063 77058.89063 212783.1563 124644.3672 135956.5781 74438.63281 85776.0625 40105.14453 60916.61328 118543.5938 Ala-Leu-Trp-Asp 0 0 0 0 0 0 0 0 0 0 0 0 0 73921 103690 66617 59561 0 0 0 0 104213 93935 79489 91419 111176 192474 109356 126574 0 0 0 0 0 0 0 0 0 123726.9531 128802.2031 139969.3906 113840.9063 44171.72656 45742.79688 48128.65625 39972.01563 68931.96094 0 0 0 116903.7656 151952.9063 164568.875 168494.3125 170035.7656 154986.0469 162373.9219 184777.2188 Choline phosphate 0 0 0 0 0 191920 823413 336931 173483 646031 389032 358194 697043 445940 559141 419240 193592 350211 378109 276926 440566 438948 276432 407333 757771 648064 163871 792552 923626 357371 395682.4063 1094950.125 1596603 895292.125 333744.7813 181376.1563 1699724.875 456121.4375 332630.4375 794109.125 897513.625 425585.1875 783542.1875 796156.0625 819875.625 804236.4375 67361.92188 1081169.5 874212.8125 576143.375 355100.5 1289627.375 1146164.875 770689.5625 815998.375 1053287.25 402205.4375 1021233.875 Tadalafil 9492 11297 0 0 0 105554 84038 79195 27143 114146 158879 104035 111096 150765 110465 141377 106694 214715 194779 209362 250516 274052 309227 330401 307970 307832 302718 333871 293988 69217 118226.7813 91015.35156 78592.27344 86961.26563 73300.96875 101181.4375 134413.7969 92153.40625 165165.9375 146557.375 113109 184080.2031 236357.625 203143.5938 220532.375 206334.8906 182175.4531 170567.1094 185575.6094 183285.0625 245941.0313 229799.4531 312248.2813 254089.5625 279095.5313 172357.25 252112.1406 296984.4375 Acrylamide-acrylic acid resin 0 0 0 0 0 25235 8064 17865 0 20648 95828 60571 37735 52022 16601 29700 14723 190427 209130 193770 150767 349920 362382 296748 314940 410274 181953 382593 264115 0 19948.56641 11496.22852 0 33558.87891 24322.92578 51933.16406 39592.22656 18949.31836 52600.42578 44799.01953 20767.93945 208971.4688 151230.6094 154023.5469 178569.0469 226501.7813 239656.6406 127722.3438 212270.5313 117526.2578 392079.4375 313644.9063 445799.5938 241673.4219 128880.5547 67763.30469 85991.75781 237028.0469 (S,S)-Np-Histidinylalanine 0 0 0 0 0 42268 81272 74945 79097 167306 197656 102549 144474 195232 240854 195584 218610 150886 132558 108587 113507 157958 149337 185961 177004 135653 316144 206109 196931 87652 100159.9297 125751.1016 94444.32813 81930.38281 108969.3047 92221.02344 100826.7969 101393.3594 192869.4531 245147.2969 156796.3281 412132.5625 777988.3125 784857.5 791892.3125 238204.1719 166841.4063 106908.9141 157066.1719 106737.8594 169152.375 218468.3125 198607.9844 204673.8594 368973.0938 269842.0313 247961.5156 345812.9063 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 0 0 0 0 0 15690 0 31831 0 45351 57713 53459 67504 53679 30537 131482 85717 100643 80443 128728 127952 158161 150008 149791 207031 268950 220848 382591 331003 9334 24431.12305 46728.95313 26562.3418 18009.23242 38601.78906 65436.19531 74401.20313 23501.46484 54488.43359 95992.11719 135185.4063 157131.1719 253590.4531 218094.7344 228137.4219 112127.5625 93120.07813 38613.51953 124029.6719 95026.85156 119442.4609 97175.48438 181633.3125 135079.5469 160026.7188 81270.23438 237514.125 192596.9844 FA (14:2) tetradecadienal 0 0 0 0 0 25112 27550 28332 24021 82116 69714 28911 71699 76776 83195 88291 72178 114253 61195 73985 71677 112305 94261 103606 90920 86362 137312 112975 77968 40291 50501.41797 52980.99219 40775.75391 62139.15625 83963.03125 95290.14844 103533.5 33109.85938 97319.19531 92485.9375 65801.03906 229758.2344 432830.9063 377832.75 424145 102947.1406 106497.3672 81284.5625 92548.46094 72814.64844 107978.7969 94005.36719 93677.51563 93984.76563 150278.6406 89069.57031 97597.50781 115506.3359 Leucyl-Threonine 0 0 0 0 0 85622 73705 59229 39975 108027 112545 94651 93106 143261 103657 142332 85636 218825 138666 167897 160651 235892 191579 221206 292745 147790 326705 276845 307409 33664 102321.1484 80478.60938 60451.30859 75757.48438 86717.17188 121473.5547 105053.8203 82491.48438 130152.7969 144661.375 78139.10938 295350.4063 584114.875 552882.9375 542584.25 219816.7031 183903.9688 128349.3672 175142.2188 189803.1406 198374.4375 171637.7031 229953.625 214801.3594 308639.4375 144544.2031 139611.0156 228645.7969 N-acetyl-(L)-arginine 1497115 1416982 1246014 1522135 1529509 1891756 1310596 1718566 952520 1326036 1373971 943359 1700622 1328293 1330777 1658691 1280890 652242 875808 993332 962346 1574089 981277 604426 1330535 1458475 921358 1256931 1539769 1436604 1815701.125 1339838.625 846315.5625 1413196.25 1656861.125 1436155.625 1524199.625 855598.375 1908786.5 1232879.75 1899365.875 1463349.5 1481811.5 1494038 1652633.875 1622552.125 1222921.25 1116395.375 849632.625 1198872.75 1503849.5 1394886 1085565.5 968877.25 1604656.25 1437623.375 1438581.75 1687151.25 Phe-Arg 0 0 0 0 0 62892 46609 31788 24828 62991 92314 33892 69434 66782 47946 64650 51589 149929 133457 123773 130257 180149 178843 159342 153417 167213 143834 131089 119382 40782 57317.92578 48435.41016 25900.83789 59057.91016 82041.17188 71110.9375 79134.40625 33607.06641 66370.13281 66311.19531 29645.61328 92331.74219 127192.9766 129821.0391 106366.1172 121811.3281 107374.3828 100589.1953 106571.4609 100301.5469 122702.5859 125958.8672 163218.1406 165917.4219 124101.7422 83736.41406 95214.98438 122713.1641 Riboflavin cyclic-4',5'-phosphate 12642 0 0 0 0 135508 89782 98982 80566 45838 72852 16887 61753 63966 39220 88353 53612 65287 45428 53579 88149 120996 62014 61188 90461 90372 74178 93291 171903 41899 94077.5 69773.54688 34950.73438 70640.38281 113505.0859 129890.0547 141237.2969 0 42922.67578 59993.07031 34991.03125 108608.0859 184036.2813 192490.75 212047.2813 93913.9375 87602.83594 93292.53125 88188.875 118767.1875 86680.1875 55222.08594 74393.88281 69846.01563 120409.5938 74362.17188 75289.875 107286.8359 Ala-Leu-Gly-Pro 0 0 0 0 0 0 169413 12273 691011 474289 298122 1700527 297826 587559 1013738 170871 1180915 1121258 1075778 994828 953255 48716 703086 2018330 350773 188058 1863221 525058 280980 209891 40979.73828 693824.3125 1495299.125 231174.4063 100043.0703 128306.9844 689926.625 1424509.5 127567.2344 810534.375 89000.60938 451809.375 767965.4375 899989.6875 863408.625 584317.8125 212466.5781 449884.0938 1048808.25 290012.3125 46223.09375 399419.6563 552482.5625 1088910.75 144675.4063 259892.4063 131196.25 185586.3125 Mannitol 0 0 0 0 0 29074 17598 14218 0 68836 85920 56811 66001 70134 57833 63011 52373 120276 133487 141012 168355 203273 218313 191228 202447 173978 145445 175161 149380 43925 58686.12109 42302.71094 25037.79102 38542.97656 50216.47656 62498.22266 68659.02344 33755.71484 93048.92188 62912.72266 56405.51172 105176.9297 129528.1719 133147.2969 112190.9375 104050.1406 122318.1719 98467.5 144792.7969 148427.5156 126762.3359 134464.3906 194957.9688 154616.2813 123308.8281 76804.36719 123962.4766 119891.0078 PI(20:1) 0 0 0 0 0 30967 22802 18394 15137 64704 90948 58415 57159 69160 52267 72302 51590 90569 74505 81433 77589 163514 120454 103515 170930 104636 137727 132851 125994 36069 57261.49219 53241.91406 22671.29297 33118.21484 36513.03516 40424.625 46510.85938 22648.54688 67108.69531 56535.41797 45972.23438 129997.5547 222944.5469 263051.3125 254852.1875 94816.11719 87464.90625 90446.625 85827.99219 69000.59375 112582.875 107462.9609 148615.9531 162678.9375 160808.9531 76725.60938 119841.2109 100151.6328 [FA (14:2)] 5,8-tetradecadienal 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 886381 330252 609138 763173 0 233593 610638 325948 212964 511130 142617 0 0 0 0 0 88176.5625 168335.7188 261594.4844 296789.125 0 0 0 0 446586.875 694301.125 578744.625 798704.75 269675.8438 283536.875 395851.0625 672529.0625 546674.9375 123062.1875 293380.9688 196986.1719 424745.5313 0 0 0 0 L-Threonine 0 0 0 0 0 93531 72150 64114 23764 129923 179428 88238 110234 152615 122709 163077 104081 266246 193340 222294 275635 398597 373854 339876 352295 341873 449785 421215 353719 63027 123646.9297 94678.46875 47244.45313 83559.76563 116783.1797 127424.3125 112166.0547 72369.5 174062.8906 159706.1563 106777.4609 524083 846990.5625 866760.375 902688.8125 278727.7813 260080.0938 163949.2188 273598.3125 240027.6406 323299.6875 325682.75 394926.2813 352055.4375 412762.9063 216396.5938 325408.8438 358054.9375 8-Oxodeoxycoformycin 11085 0 0 0 0 120620 67224 84517 47831 101887 146071 77176 117628 141629 89560 106809 86611 171665 164192 161496 197353 279275 285904 237667 220701 275231 221144 212964 227875 67167 105543.8125 70426.64063 49850.81641 92145.67188 104189.8828 101099.4141 120896.0703 74959.61719 134276.375 100043.3516 97735.54688 123068.4375 180501.7188 147479.1406 182970.1094 170149.625 194489.75 144763.3906 192758.9844 209520.6406 212272.1875 230429.8906 265295.7188 226039.9375 253291.7031 146726.2344 182284.7031 192061.125 3-(Pyrazol-1-yl)-L-alanine 0 0 0 0 0 10005 9125 0 0 29513 37626 11744 14048 23742 18605 46188 22366 65383 13747 44381 20638 58860 49634 36151 57376 38755 69201 46188 54802 0 13939.51465 9267.345703 0 17580.23242 13319.7168 16012.9502 11876.94238 0 27466.51758 17910.64453 0 84859.05469 161652.7813 168171.5469 157054.4844 57926.76563 40608.55859 20308.85547 37755.0625 32379.43945 49883.15234 25119.86914 43412.69531 48864.02734 47379.92969 16989.75 24778.47266 56845.83203 5'-methylthioformycin 11361 0 0 0 0 30372 29708 27036 21399 70537 84127 59896 73734 94228 71646 79328 48808 145138 124855 149701 156412 192032 177728 207079 170031 170675 181471 212769 190614 31816 58160.60938 42599.625 24291.67969 37793.71875 64753.5625 63023.69922 89623.10938 46050.78125 80738.85156 70706.48438 52772.43359 82290.22656 182078.8438 231891.0781 206511.5781 129491.4141 124493.3047 96897.5 142282.8281 120645.7188 148781.4688 157805.2969 197964.4688 173526.7656 188915.5625 95435.92188 148916.8281 170964.7031 D-Apiitol 7842 0 0 0 0 80065 41108 47530 21140 72365 119141 79714 84609 120758 83610 149736 69124 236854 160449 192707 213501 456332 367890 427173 411825 670687 688349 777393 666102 51668 75368.96875 60046.19922 44454.01563 56259.70313 70283.01563 104704.6875 85607.38281 67838.00781 104425.2422 110781.5469 78026.17188 371210.6875 615443.625 599035.75 660390.0625 233078.25 149824.8594 112316.1719 205611.6719 162964.0938 222524.0469 197946 325723.7188 222733.8125 385164.4688 175704.2344 422303.1875 362723.9063 ADP 7271 0 0 0 0 17667 269948 72286 1758217 305481 157758 1042562 180417 251658 436321 104118 610859 1083882 1200811 583225 458399 27756 315764 1054001 125663 31495 363865 107120 77707 121991 23728.9707 206360.25 1024739.5 242473.8594 110219.6172 110022.9922 1548755.25 1550468.5 124207.3438 459220.5625 67517.91406 305271.1563 284915.7188 354721.9688 326142.6875 323729.5313 163398.8906 295386.4063 701732.5 197204.1563 44019.99609 145163.9375 213123.1406 486221.5625 69503.91406 94450.35156 49415.67969 67551.79688 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 0 0 0 0 0 157407 118697 98355 57821 64563 107946 0 69193 99636 66361 121294 72413 100525 65407 78231 95856 158640 77658 88177 113831 108454 82652 133225 161118 36092 100150.0547 75471.66406 53681.51563 81017.9375 129040.0859 129085.4063 154005.8281 32666.36328 86602.83594 147159 34436.21875 217371.9219 313885.2188 329644.3125 298191.6875 154016.9063 227957.875 126077.6719 240218.5 242998.75 211559.5469 142542.7969 220125.9688 208723.0625 272866.875 140307.0156 171993.3125 218791.5938 Dap 8286 0 0 0 0 214230 209529 186636 106259 290772 553853 305816 256607 338493 298867 404644 225029 1205745 741004 882954 966938 1498506 1155529 1290263 1194418 650391 1155023 1085850 875854 181812 285631.5938 310843.8125 174391.8594 201925.125 280909.6563 351675.6563 348065.25 199138.875 375479.1563 428308.3438 181334.5625 1381735.625 2714650.5 2826798.5 3064712 702332.875 805249.25 543232.9375 896033.875 794495.375 1031126.125 878379.5 1215012.625 963793.875 949009.1875 384541.5313 618986.5625 615767.75 (-)-Camphor 14418 1018211 861358 616611 700194 1195518 1585196 1727079 1037727 2179796 2397319 2255709 2196350 2158772 2135624 2175450 2060942 1409528 1311970 1588732 1750087 1545517 1794268 1104350 1651932 1665322 1361135 1823690 1600806 1912860 2081117.625 2167686.25 2065655.625 1719646.125 1621512.25 1680625 1652820 1025764.813 2052385.125 1812647.625 2222741.25 1739698.75 1827538.75 1729247.5 1746635.125 1736102.5 2037932.375 2020459.5 1696776.625 2010292 1576214 1631701.375 1709451.25 1493047.5 1621084 1840971.75 1752250 1847903.125 Vinylacetylglycine 11295 0 0 0 0 0 0 0 0 0 26473 0 0 0 0 25099 18081 170553 138538 163515 168546 194638 77369 57876 148747 57059 105682 56758 52570 0 34179.01563 42685.79688 22724.81836 0 22116.41211 28176.53516 25543.55469 0 0 0 0 122350.9141 224728 204154.6406 225265.4688 95416.17188 87844.96875 53306.40234 99477.94531 68322.875 37329.65234 43956.3125 50015.24609 60006.38281 37552.25781 0 41428.41406 35592.46484 Lys-Thr 0 0 0 0 0 56535 0 19623 0 17989 53182 16233 48497 13234 15477 48727 21452 107776 87125 49678 101809 135475 62696 119173 117465 63914 54929 97287 139212 16191 73893.90625 35292.47266 32258.98242 22816.12109 43295.50391 71783.32813 115416.4531 0 44707.9375 44934.78125 46208.75391 59612.05078 136509.2969 152601.4375 173187.0156 116972.0938 98568.03125 60920.38281 90254.5625 142014.4688 122659.9844 68563.72656 71091.14063 80072.72656 80140.96094 45257.77734 53429.44922 67648.85156 N-(3-acetamidopropyl)-4-aminobutanal 0 0 0 0 0 0 0 0 0 0 53913 30407 0 0 0 23723 0 88777 87301 84603 85397 89899 113269 115556 120139 91365 122048 93494 115823 0 0 0 0 0 0 0 0 0 28995.8418 41835.23828 0 145920.4063 277602.9375 305119.1875 294659.3438 76200.26563 69477.96094 31862.24609 104568.3281 64060.98047 72969.03125 96540.1875 112147.4453 128840.5859 87175.75781 37522.93359 63456.74219 86384.125 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 25828 10160 12961 20540 14250 123827 79333 116909 85998 83279 109410 70305 112571 69201 86836 83507 85067 90270 84785 68146 72374 107273 74213 60515 85277 93599 68049 82055 116744 75938 119961.5938 79402.14063 86374.65625 75577.35938 93531.40625 109030.4766 154247.0313 66682.3125 88878.00781 87477.79688 107671.1328 38069.27344 115902.0625 124368.5938 187226.6719 130805.4141 69089.17188 60542.17578 72114.89844 86672.16406 101169.3516 60829.42969 75627.64063 57234.16406 101742.6797 96986.53906 99857.75 115741.0391 (3R,7R)-1,3,7-Octanetriol 0 0 0 0 0 127715 78143 107363 50387 105803 111732 97386 99529 80453 56407 110280 80009 210532 182227 292558 362328 313995 274211 352704 439885 170520 131079 238349 233675 58623 94894.34375 72588.10156 62363.02344 71789.64844 88468.34375 116796.3125 143903.9063 0 37049.8125 66680.49219 22665.36914 163390.7813 397477.2813 395910.7813 408911.8438 204290.5313 233215.5469 184670.3438 442052.0625 413407.125 171160.0469 174520.3438 366144.4375 225693.9688 118958.9219 65617.25781 84132.33594 113549.1406 Phosphoenolpyruvate 6224 0 0 0 0 104302 218804 147733 121825 129623 236695 156236 275797 240553 194798 238249 223658 288255 250128 292924 290363 189278 324693 411523 431733 309503 829861 540814 637350 112380 136950.9063 249833.7969 141175.25 96493.64063 107392.7813 120560.0938 377938.2813 108783.4531 157709.4063 404805.625 113268.3438 405820.4688 501059.0313 518615.5313 518566.8125 340179.3438 172411.9063 222494.9531 283272.9688 299885.2188 297854.9688 384906.875 528395.9375 505128.7813 307704.375 332674.4063 515582.6875 456241.875 Heptanoylcholine 0 0 0 0 0 56023 28907 66563 29879 55611 87479 283662 388977 90354 55823 925400 631071 142539 84854 302136 363048 200711 227307 395955 659733 197536 296313 1191900 975777 28554 60706.92969 246866.5625 144598.7188 33794.42578 48623.06641 289753.0938 250967.1094 18060.32422 80136.23438 868605.125 797467.3125 523400.375 553163.3125 579944.625 546055 339323.4375 125174.9219 67692.27344 367663.5 312585 157887.9531 153909.5469 657248.9375 676219.3125 226345.4531 122161.5547 907487.125 931717.75 Valyl-Leucine 0 0 0 0 0 45986 0 31323 0 73658 65374 55779 70197 153473 185317 122247 107178 71102 0 46205 99488 163413 108158 171108 163562 222013 241756 216449 222756 55710 49627.99219 28137.20898 0 35416.07813 28258.64648 46569.40234 0 91588.42969 253653.7969 238831.9844 247544.5 197143.9063 150675.9688 157844.3125 153844.6563 150517.625 118341.3828 114362.8672 0 95758.71875 197287.875 219665.1094 226463.9531 222927.6719 286569.25 332542.9375 259704.0156 307863.2188 L-Serine 0 0 0 0 0 0 0 21151 0 15140 51786 53459 58112 52973 12699 104620 60915 79955 80443 128728 93316 146433 101008 149791 150432 262150 220848 336775 285235 0 24431.12305 46728.95313 26562.3418 18009.23242 38601.78906 52735.99609 61577.34766 19720.90234 53580.1875 90666.60156 107552.1953 157131.1719 209495.3438 210201.2344 224389.1094 91589.22656 78404.24219 38613.51953 104644.5703 75231.63281 111332.5703 91688.13281 181633.3125 135079.5469 124074.5078 81270.23438 200233.7656 164999.1719 Ile-Pro-Val 10672 0 0 0 0 12058 11545 22443 14572 55692 85337 65025 82780 72998 61956 80948 64124 111001 95425 118639 136922 195019 225358 220995 241732 226072 302282 258315 219593 39592 53047.29688 57702.99219 44412.51953 28702.14063 34701.58203 48462.97266 49796.90625 40183.47656 77303.96875 74092.71094 61694.71875 146306.125 195180.7969 175954.125 173086.5781 145112.2969 97750.30469 77303.63281 94587.91406 81563.34375 107228.4531 140926.9375 152497.0156 142154.1875 114445.25 85495.96094 135059.875 124099.5859 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 0 0 0 0 0 216464 115875 126450 63501 61513 98620 25030 88208 72649 51143 91990 62844 74170 69037 81099 129615 101138 71335 82329 92413 84735 69894 86549 103811 61408 127168.9844 68567.48438 37796.07422 101935.5859 129530.3672 131686.2188 172150.1406 32864.30469 69556.54688 69888.03906 30786.08984 78785.19531 114181.5859 88420.71094 98823.02344 106669.4609 129255.3672 101472.8594 99721.91406 169428.7344 104073.6563 73878.23438 82531.10156 84524.42188 99356.79688 85082.32813 85707.41406 116715.9219 (S)-ATPA 0 0 0 0 0 835440 4201165 1529166 1065140 3453744 1778566 2083851 3116594 2021228 3901590 2171807 976796 3824843 3738516 1580804 1789102 1928673 1747490 5364189 3743622 3837523 705812 4341430 4432917 1697061 1774973.25 4868642.5 9463248 4559555.5 1257085.25 727549.875 5789922 2708683 1476343.625 4126940 3519424 2864436 4319912.5 3972535 4084974.75 4251290.5 297732.4375 5783709.5 5767685 2598799.5 1525654.875 7020188.5 6577832 3904666.5 4420157 5437117 1690022.75 5018629.5 3-Methylcrotonylglycine 11361 0 0 0 0 30372 29708 23252 18812 70537 84127 59896 73734 94228 71646 79328 48808 145138 124855 149701 156113 192032 177728 207079 173438 170675 181471 212769 175773 27117 58160.60938 42599.625 22971.12305 26984.83789 64753.5625 60791.49219 89623.10938 26170.77148 80738.85156 70706.48438 52772.43359 94708.22656 199305.5938 217881.7656 196384.3906 129491.4141 137320.8125 96897.5 137270.6406 128879.1484 157559.8594 160344.625 197964.4688 186391.6563 188915.5625 99090.83594 148916.8281 170964.7031 Aspartyl-L-proline 0 0 0 0 0 144254 110198 106372 81543 175280 247637 125532 188135 205462 152581 191469 143657 298997 370402 263582 338938 433580 416354 649709 443210 443761 380457 421715 444219 103500 148115.0781 130870.6797 88170.88281 96593.26563 149509.75 160189.5625 266718.6875 128844.3281 234390.0313 198594.2656 151537.2344 149815.625 314132.125 347881.2188 367989.0313 324509.6563 299593.625 236943.9688 315496.8438 368298.0625 345499.8125 391514.1875 506112.9375 457211.5313 366648.5938 270871.2813 334678.5625 379053.7188 Gln-Leu-Thr-Pro 8685 7742 0 10749 8793 820924 2447296 1527455 509056 2374921 1573401 1705593 2587083 2091685 2109543 1981454 674449 2039595 2161618 1443248 1990109 2365533 1623321 2874744 2654034 2647442 573356 2493839 3196597 1011603 1653339.5 3041538.25 3202200 2428465 1295970.875 823845.1875 2589387 1477196.875 1699520.375 3139185.5 3143290.75 752079.1875 1999757.625 2059619.625 2020821.875 2083522 255916.4531 3035861.25 2392643.5 2232254.75 1521767.5 3504263.75 3509807.5 2370001.5 2732585.25 2924502.75 1692253.625 3074567.25 Ile-Ile 0 0 0 0 0 226479 151633 155356 64982 82960 140775 57412 144223 128796 94630 152173 107632 123416 81260 116236 180824 186511 117929 143807 200093 133436 124594 166326 264216 73138 187291.3125 124784.5859 77773.16406 91794.32031 158303.0938 180272.3281 279475.75 23104.6875 80439.71094 133933.4688 70053.25 255110.1875 463156.9688 493546.9375 513598.8438 183357.9531 177226.0156 145865.0938 185783.9844 256319.0938 161900.6094 96687.79688 139619.1094 143353.3906 209982.6719 156334.4219 134017.2344 242017.8281 2,3-Dimethylmaleate 0 0 0 0 0 28241 15614 15310 0 44250 52633 49775 44235 50041 42352 51112 39699 113055 95875 140079 122726 144124 164199 203153 138126 152959 161166 159797 145156 17453 34433.59375 35574.54688 19922.05078 32781.90625 34744.57031 50165.69922 59117.41406 42140.71484 54349.04688 54720.38672 35577.65625 83805.20313 84070.67969 95820.82031 96937.64844 73112.74219 88280.91406 68554.35156 114904.9219 93544.99219 94246.73438 111305.3594 162114.5 116813.6406 111119.875 69268.71094 129918.7031 78504.48438 decanamide 6859 0 0 5707 6970 108316 104395 116752 163492 145658 192160 146399 195268 189098 186082 200235 156986 293446 292503 235745 232831 216627 224957 358206 238204 217434 247276 276032 292421 135985 132063.375 163900.7031 171108.3125 135747.9219 182645.6094 197215.6875 488406.125 248454.5781 214703.4531 210541.0156 244005.5625 118390.9609 262652.0625 326250.6875 263502.8125 280107.5313 263727.875 200048.0313 270335.75 230240.6719 255950.7813 207609.875 292027.2188 276450.6875 223440.8125 221138.4375 274402.4375 262981.0625 Lauroyl diethanolamide 0 0 0 0 0 134642 66644 83953 52765 58527 99162 74215 80928 65982 47804 69304 74503 98891 85101 100392 97185 124606 113957 96098 105845 156166 120031 155407 147573 48209 95207.22656 51079.375 26566.31641 52716.91797 65505.47266 116880.6484 116441.7734 55178.32031 68465.07031 55449.14453 63434.14453 118081.1484 229574.125 225065.9063 195825.7656 118192.4375 117475.2578 99591.28125 83252.03906 83825.875 123166.4141 94930.51563 108041.2578 133568.3438 106584.8281 76408.67188 73603.6875 104933.9453 5-Methylcytidine 0 0 0 0 0 37067 65867 29480 34273 66825 76702 40424 40915 92278 90798 112222 94326 105512 54558 60555 76513 96946 80373 47143 87734 35637 153648 121985 102971 38638 60999.10938 74905.0625 57020.08203 86638.73438 70093.53125 83099.28906 81217.51563 0 86543.38281 98028.89844 72863.35938 159354.6406 251532.1875 266924.3125 244003.5 102828.8203 100475.5313 44820.24609 103403.2344 69024.71875 102734.7734 93068.625 89305.98438 89259.26563 136094.2969 108417.6406 79035.11719 110725.9766 Glutathione 0 0 0 0 0 126748 96834 89356 49313 114402 167225 114836 162157 120149 103783 182721 125575 265995 248753 313341 469323 295185 248957 489461 410241 194190 197961 288777 305714 84881 164339.2188 164347.6875 99133.95313 93458.11719 115229.6328 147920.5313 194057.6406 52251.53906 78128.04688 129130.4219 84839.72656 1150675.875 858591.875 989587.8125 982237 279547.875 343023.375 247616.3438 429266.25 415846.625 245380.0781 232548.4063 345057.8438 332702.2813 235770.0156 166428.0938 161173.9375 251569.3125 Nicotinate 17440 0 0 0 0 18849 17074 27752 0 16228 35636 46802 44080 22814 32124 94214 57052 67229 28827 48254 38930 61894 31127 24787 81066 48526 104960 81793 96308 10984 20851.81445 40718.17969 15427.98438 26895.97461 30686.05469 78412.50781 39897.20703 0 21550.49219 69529.46875 45662.22656 152648.3125 225709.8438 212558.9375 229040.3281 112261.4922 37536.66406 17050.20898 36011.20313 42892.875 54046.55078 39438.46094 56115.68359 70087.86719 79510.15625 34716.10156 64746.59375 96952.01563 [SP hydroxy,hydroxy,methyl(10:2/2:0)] 6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol 0 0 0 0 0 250964 223696 200885 144506 367898 447188 342352 391961 442998 342647 438734 389795 462976 477725 468467 495304 501471 557535 471513 567177 491251 553184 589702 520337 282269 276210.0938 282124.375 235259.7344 272980 247227.4531 340228.3438 398902.7813 238582.7969 409430.5938 355386.125 367239.0625 487287.8125 705429.1875 742831.5625 727574.25 470962.7813 466734.2188 398112.4375 500697.6875 511100.0313 580224.75 541589.8125 598289.375 546819.625 662847.9375 604083.75 600381.75 593903.375 Nalpha-Methylhistidine 0 0 0 0 0 55012 34759 0 62536 0 48279 87229 45248 0 0 17379 0 292579 184071 240075 312821 62657 138400 506598 144332 54937 150957 88649 67730 0 41502.44531 35287.35547 49821.99219 0 21824.09961 33138.37891 140294.8125 0 0 0 0 0 108797.4063 126638.2734 91986.4375 67440.625 85024.88281 84044.64844 258169.5781 102663.6484 21751.78125 61694.89453 124800.9531 183682.9219 0 0 0 0 N-Undecanoylglycine 7160 7346 10020 7852 7580 230581 754085 494546 185962 671513 447375 362891 715587 618242 498885 552547 216984 284058 385377 375759 554820 671284 385038 440303 743174 650063 118627 653835 855650 265623 522073.5938 856125.875 528273.0625 899025.625 460006 253319.0625 1119128 262618.4688 505030.5313 865908.9375 1080333 329180.25 583586.1875 626974.4375 683903.875 711062.0625 78825.99219 946519.125 681727.1875 713188.9375 480260.0625 962612.125 887692.9375 732739.375 810859.375 800057.625 507855.3125 899152.625 [FA (18:0)] N-(9Z-octadecenoyl)-ethanolamine 12167 0 0 0 0 774679 591126 468908 264588 1203212 1930360 979607 1101414 1566342 1178357 1723713 1111446 3180806 2397371 2881788 2901126 3815698 4220469 4304767 3781262 3621342 5163201 4468138 3971903 636275 1398093.25 1008772.188 587540.9375 755565.75 1093966.875 1150491.375 1234208.875 886535.75 1413166.375 1725260.875 887460.75 5094865 8103332 8401062 7890613 2754637.75 2514390.5 1667546.25 2800659.5 2124669.25 3392264.75 2985572.75 3850913.25 3675022.5 4697105.5 2357624 3188748.5 3629751.75 Metharbital 57861 36514 36776 55283 45893 32239 100051 31250 75934 105961 115029 101603 133667 140619 101819 63356 140166 145854 157552 190794 208793 192020 192636 286292 313764 161662 261625 257732 271863 125966 50543.53906 44071.53516 53086.41016 57291.29688 49669.53125 109047.3359 458592.9688 130661.1328 126696.0547 123719.6406 88739.14063 27733.58008 316862.9375 243623.0469 249882.3594 113578.4922 225241.1563 121233.1484 203344.2344 279340.7813 176314.7813 222501.7656 305453.6563 283152.6563 167504.9219 134619.6094 205386.9063 214117.3594 L-Aspartate 0 0 0 0 0 243164 205208 181225 103868 361725 430861 253828 301229 396615 300179 374358 238392 566401 482628 540986 569995 927639 836196 789151 808082 771585 757369 871320 794737 190931 319442.8438 216257.8281 145583.9844 219984.4375 282198.6563 284790.4688 302602.25 258270.3438 428258.2813 393585.3438 260096.4688 483578.3125 718182.625 722208.8125 806724.9375 515869.625 574331.1875 426292.9375 567435.625 574313.25 740061.6875 713913.375 807531.8125 787177.5625 893248.125 483095.5313 648764.5 644059.9375 4-amino-MX 0 0 0 0 0 52924 53391 45658 24039 476632 572052 351004 341042 736914 536972 619875 380181 829575 421744 481654 683273 1242844 1156855 730578 862366 1990460 2343169 1831501 1651809 168548 257218.9531 174592.2969 107569.6016 157713.9063 146751 145778.1094 119873.1094 312619.0625 725299.6875 540287.9375 414676.2188 877913.375 1323073.875 1213694.625 1110027.25 710453.5 451971.4063 351205.9063 555569.3125 378147.7813 641828.5625 746777.625 916632.5 671460.875 1455298.375 925801.3125 1338793.125 1074754.625 Ammodendrine 0 0 0 0 0 839328 499210 665343 309131 798370 1540594 1066044 1181584 1697777 964505 1560434 916079 2037995 1656879 2072361 2289739 3471643 3225431 3170099 3521929 3369765 2878282 3574619 3427232 590913 934669.5625 802536.125 440264.125 702471.3125 855735.6875 1045263.625 969827.3125 853671.3125 1516077.375 1357385.875 986407.3125 2332139 2379645.75 2362009.25 2488248.5 2111111.5 2612817.25 1660304.25 2417586.5 2013423.375 2865650.25 0 3155163.25 2852803.5 3175070.25 1931542.125 2600007.25 2721426.75 Fibrin 0 0 0 0 0 152186 173761 247153 144603 582764 786980 790160 853013 501921 438086 843185 633048 1593279 1634331 2781048 3630010 1592097 2385921 3529586 3110518 1468031 1783272 2289601 1957504 313511 363634.7813 663904 425344.4063 541541.0625 705918.4375 938969.75 1706293.625 231202.0156 725700 962294.9375 622240.375 838564.1875 1202778.25 1638906 1838863.375 2229984 1311151 1637241.125 2795930.75 2861475.5 1311231 1963522.625 2690290 2611095.25 790942.1875 683267.25 1365594.125 1205642.125 (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 13733 0 0 0 0 89022 64544 90869 132789 34702 178248 66892 122305 82165 191966 120904 68389 95245 164447 96634 57554 98253 85109 67049 87722 41437 186179 84499 134707 81331 62204.89063 96057.66406 79559.41406 121220.2109 114893.5781 101681.4297 136600.3906 84136.29688 116547.2109 159293.1563 109192.8906 155746.8438 256990.0313 247557.1406 285763.3125 178191.9063 89097.69531 77857.50781 124515.8047 102792.0156 40305.85156 89383.34375 77549.92188 76252.14063 88386.10938 101855.6172 121974.0234 137590.4844 4-Carboxymethyl-3-methylbut-2-en-1,4-olide 0 0 0 0 0 259444 187542 238187 89330 399406 505742 269760 316437 385620 325255 404816 295259 855082 757586 925069 985109 1277962 1051783 837991 1034094 1014453 1085259 918445 862642 209508 332780.5313 246774.0938 142652.2031 349364.9063 409311.8438 507815 400016.8125 194433.9063 614200.125 433011.0313 379410.1875 850786.6875 1434258.625 1597882.25 1599059.75 767529.9375 964817.1875 667176.875 875101.25 737253.0625 915671.3125 803542 886091.75 814437.5 881166.8125 591989.625 796121.0625 655999.5 Lysyl-Histidine 0 0 0 0 0 0 37708 0 58691 39567 62358 57465 65097 41238 38116 73556 62934 288616 317869 172229 151477 80417 118633 315999 175187 28510 224821 117898 167807 19191 21083.98828 51327.14063 69570.6875 25515.17383 61698.55859 56329.3125 226483.7656 80306.03125 52502.34375 106307.4688 20458.36328 136698.25 240789.3438 281981.5313 275705.7188 165630.1875 56854.45703 83372.82813 118155.9609 117378.6328 75519.24219 82786.96094 141423.3594 147736.3281 94258.44531 48568.98438 87331.09375 87842.58594 3-Ketosphingosine 0 0 0 0 0 202000 110647 157215 97237 122083 191090 110030 169371 176718 118026 214696 131968 242486 176738 194164 203688 301427 221258 295024 296373 203463 252875 261441 351499 91628 162155.4844 121848.875 69489.86719 76092.64844 124816.4844 144944.5 218963.5156 145374.8594 212995.2656 136852.5625 169179.1094 167430.4688 193391.8594 215585.3281 262151.3125 222455.4063 200163.6094 142162.3438 277554.5938 260420.6094 302019.0313 193525.8281 251162.1094 246585.2344 307478.3125 219136.8281 235381.7031 247399.8281 3-Acetamidobutanal 10547 9263 10471 8164 11021 105760 273315 194443 0 229566 179859 143635 303504 245403 155800 228038 113596 183083 167088 158939 234371 252680 152448 247599 302366 179246 65137 216658 300482 98819 188083.125 304808.4063 304243.3125 294387.875 185836.4531 96106.14844 409130.4375 136423.4844 212711.0625 330186.0313 377565.3438 138513.8438 225684.5156 256909.375 264780.9688 258578.4688 41090.05859 337978.0313 239777.2344 289940.9063 191559.4844 330558.0938 338434.25 271910.625 310031.7813 274663.9375 233429.4219 335830.2188 Temurin 16244 0 0 0 0 29726 28864 26746 51852 110878 171642 98130 110533 117661 130196 144788 87606 252224 221471 195459 290331 383637 294433 391191 388589 269932 425086 347652 369685 62233 104986.3203 95234.91406 64950.45703 67053.14063 86318.125 99391.73438 123687.6328 87338.32031 167407.6719 185984.0938 176461.2031 275255.2188 481474.0625 440944.25 485835.0313 263457.0313 200674.4375 156831.3438 233062.3281 240162.1406 323204.7188 330488.1875 510585.9688 400658.2188 340614.7188 232138.4375 426991.0938 324891.0938 Linatine 0 0 0 0 0 42726 32578 24034 0 19444 40543 0 26327 40616 12637 39655 18365 81585 54532 65708 62645 130669 97257 64013 104116 135109 85441 159890 117814 12145 28770.6543 22593.36914 10877.96973 21836.10938 36393.19922 36397.95313 60046.86719 0 23120.91211 24079.87695 13322.25195 81407.11719 215343.7969 226127.9375 208530.875 67117.82813 86183.03125 42943.28906 80132.3125 67433.66406 64731.96094 51860.59375 78742.1875 32210.97461 83957.28906 44073.11328 56610.74609 73677.33594 Ile-Val 36508 28323 35008 35323 25945 115545 147998 149702 134912 149943 164835 172545 130402 146127 173318 166149 214978 146091 76789 173105 175714 162613 141621 146394 162015 148239 196812 170157 133224 137015 173514.8906 156385.2031 156846.25 103760.7031 218427.8438 170665.9375 107823.0625 109548.8359 140418.4531 181995.7344 151314.0156 140793.4375 206652.1719 167660.1875 121047.6094 153603.5156 182636.9375 157594.0625 144446.8438 151177.3281 139516.625 151977.5 161811.4531 181814.3281 159006.1719 162489.125 179395.9844 190628.4531 N-Acetyl-L-leucine 0 0 0 0 0 31421 26958 20944 0 21330 39214 13393 24333 33909 19599 48025 13523 38638 20432 18312 25672 94424 54202 61663 63322 59766 59602 87393 67020 12696 35830.375 16692.70898 0 11665.61621 24041.70313 12957.59375 14315.96387 0 30880.60156 31928.94531 19828.24414 63012.20703 82909.67969 100482.0703 81107.64063 49645.28906 37031.76563 14763.91406 31624.95508 51900.84375 71246.44531 50922.46875 70541.99219 50523.67188 103088.1094 41074.10156 55348.99219 63305.85156 Deoxycytidine 0 0 0 0 0 28241 15614 15310 0 44250 52633 49775 44235 50041 42352 51112 39699 113055 99523 140079 134183 144124 164199 203153 151165 136501 139722 167922 145156 17453 34433.59375 35574.54688 18672.46875 32781.90625 34744.57031 50165.69922 59117.41406 42140.71484 54349.04688 54720.38672 35577.65625 70597.71094 80687.90625 89358.75781 89587.3125 99016 88280.91406 68554.35156 114904.9219 93544.99219 100118.3203 110195.5078 162114.5 126576.0234 96332.21094 66632.02344 120182.3359 89434.57813 N-Formyl-L-glutamate 48091 52200 48627 45999 73853 13808 116342 77317 0 91011 61651 66828 19746 109761 34768 113431 0 0 69692 44443 114423 16375 100040 65134 0 65177 0 18324 90693 15038 13538.71777 88011.78125 45851.51172 38760.45313 94200.53125 53913.4375 47950.58984 0 61955.54297 140365.8906 53549.98047 143763.9531 87721.375 97863.66406 107661.7813 100681.9453 0 0 0 99538.69531 57046.89844 90089.30469 91245.36719 62750.63672 18511.02148 64679.33203 83030.30469 0 PS(34:0) 0 0 0 0 0 0 4529 7408 0 31463 53070 59746 44671 78249 48384 48522 41085 18095 38409 14013 20908 35912 59189 38545 34928 144943 68402 130046 79620 10035 16590.00391 14703.1748 16483.07031 0 0 0 0 17036.08203 55587.88672 60816.71875 38752.11328 118086.4609 203532.9844 189576.4688 180960.875 130427.2188 20439.82813 18948.10547 20330.19141 23236.7207 55484.72266 58002.38672 81234.17969 44905.27344 75458.03906 71234.78906 67231.26563 169626 Ala-Ala-Cys-Cys 13383 7379 8705 8631 8970 43190 75508 60675 237715 67612 62753 86308 57423 43315 96954 45632 140961 121222 109131 119018 76227 23907 81304 76444 71685 43041 77069 43374 90295 121564 42723.79688 113500.3047 88183.29688 109585.0234 57653.32422 84958.78125 206740.8906 134752.0938 43172.23047 53077.14063 52916.54688 53314.41797 80300.53125 75293.07813 78984.10156 82402.36719 107900.3203 75542.67188 87881.32031 84349.69531 36642.1875 66582.26563 95526.5 86714 94598.21094 49775.57813 83487.08594 62154.99609 L-Isoleucine 0 0 0 0 0 7928729 5848192 5054863 5555970 2199586 3516890 1313117 3257802 3430314 2109119 4539932 2838930 6497184 4247999 4236229 5477129 3435206 2157145 3957894 3374940 2849152 2923723 3426641 5414800 2123335 5069858.5 4230902.5 3851551.5 3320274 4575083.5 5128681.5 7188189 1587225.125 1422123.875 2921053.25 1364393.625 4890386 8490524 8260291 8493292 5290674.5 5936665.5 5408901.5 6322403.5 7050151 3948134.5 2501754.5 3016116 3696980 5900501.5 4076979.25 2859266 5346093 Leucyl-Histidine 0 0 0 0 0 451938 279465 263225 153840 444766 686776 316607 440427 570666 365781 546306 410132 735727 681636 601081 634140 1128668 1073621 927461 1014669 1168458 1086388 1257059 1151451 263658 514249.9063 303431.5313 172962.0469 274641.875 233068.5156 360659.5 386368.4688 253600.875 589203.4375 537604.5 351568.5 1037134.563 1741086.625 1844357.5 1804288.625 744471.25 759888.1875 558580.0625 773294 659795.625 1118983.75 841689.0625 1090009.875 880895 1295796.875 806331.1875 971846.25 1047235.125 (1R,4S)-fenchan-2-one 0 0 0 0 0 251158 199123 154598 108976 178856 266802 136512 229778 289442 222588 270198 218059 344371 308968 337701 350450 391457 428099 470151 398930 501529 614731 604462 557507 141557 220903.75 176932.5469 134937.2188 172667.7656 197238.8281 230269.9531 332986.4375 140800.0938 253227.0313 262776.5 196458.0938 463495.125 589775 660915.375 592719.375 406924.9375 374831.3438 279453.6563 440700.9688 379811.75 431592.5313 414045.1563 583476.625 594049.0625 737709.6875 380713.1875 545206.9375 582964.1875 Ala-Pro-Ser 0 0 0 0 0 3006111 1582101 1853526 251672 1700023 2382955 1373298 2300805 2017486 1428056 2486511 1664932 4082616 3658635 3541027 4535791 3164663 2586278 4295719 3963347 2041248 2148949 3033146 3530871 1204006 2818436 1853830.75 1425079.125 1291626.25 2054762.625 2581065.5 2156081 783051.3125 1143070.875 1726964.125 1082785.25 4154624.5 3590908 3517943.75 4170690 3108828.25 5045065 3289971.5 5682848.5 4704337 3606804.5 2857129.75 3595459.75 3959501 3586633.75 2471460 2338924.75 3681934.5 [FA amino(14:0)] 2-amino-tetradecanoic acid 0 0 0 0 0 366788 238591 264634 137080 142296 196613 47095 165749 170215 109575 197523 110619 278802 181173 199782 359022 321661 212917 213576 290596 218182 134132 268716 331195 141025 217570.625 139598.1563 83039.58594 212578 260122.0938 298749.2813 393073.9688 104961.5625 143591.7969 148570.8125 101243.625 200611.0625 213902.4063 223455.2188 225297.1875 230347.1406 319171.9063 245756.9063 294719.8125 295761.9688 213129.625 195702.2031 235457.4844 263571.9375 285956.2813 210520.6875 186916.7188 270790.5313 D-Proline 0 0 0 0 0 26659 15847 13437 0 59495 73103 61421 59382 66529 57833 57934 52373 123350 123536 146271 178458 196245 180224 177930 202447 173978 145445 175161 141982 43925 45288.44141 36398.57813 12981.34766 36883.11328 39011.95703 62498.22266 67213.00781 32228.13477 81292.13281 58451.39844 47549.30469 97528.29688 108127.25 107745.25 91235.3125 109383.7734 116735.4766 98467.5 142413.5313 148427.5156 126762.3359 134464.3906 180827.9219 127922.0625 123308.8281 57649.68359 116824.7109 118605.2266 Pentylbenzene 0 0 0 0 0 336436 210548 0 265636 314709 665069 292177 533792 486284 301958 617911 286898 861105 651756 744450 1019169 1258716 1070991 1270032 1318889 838728 1295176 1214684 1318544 232199 425685.9063 299099.9375 138404.9531 215604.7188 345664.4375 477128.75 515248.8125 306269.1563 559881.0625 531709.1875 409627.4063 1543249 2422369.5 2071506.375 2145504.5 1069222.375 910011.6875 517780.8125 996604.3125 1071443.25 946983.1875 868400.3125 1101655.875 1064855 1111369.25 617547.375 1035452.563 1153549.25 N5-acetyl-N5-hydroxy-L-ornithine 17635 11469 13273 15981 15585 33968 31976 30682 20744 107761 78404 98826 74346 87030 58718 117323 75657 178992 114328 284104 372759 343414 417404 351785 320496 272046 278487 191902 208110 46831 51064.67188 60205.27344 35959.47656 47043.47266 75714.8125 171454 96728.24219 57005.10938 124478.6406 78335.27344 48511.84375 114445.7891 161328.2969 158563.3125 143823.4219 107470.7422 212164.9219 157494.9844 403314.625 260182.4219 279098.5625 322681.125 449040.4063 359005.0938 222339.9531 124198.9766 201060.875 195119.5469 3-Dehydroxycarnitine 6710 15821 15779 15955 15238 4092780 3186030 2806317 2618657 6716791 9125065 9119533 6740893 8625926 6210365 8651962 5831566 16579367 16550030 16556590 19631606 22400608 24513314 28517912 21350188 20003256 26129702 26508302 22925116 3185256 5971839 4779306 4247503.5 3610462.25 4450253 5258312.5 8035977 7115240.5 7259484.5 8132330.5 4641598 22887198 29458056 29914006 29430062 14039528 13508437 10819203 18653118 13881013 19837358 18148504 25256764 24864440 23373034 11834233 16841876 18832718 Coformycin 0 0 0 0 0 61898 38351 46296 19412 86476 124051 55563 70335 113563 74360 121208 68062 175580 163339 184219 186426 357206 311263 196239 248494 351536 238576 266937 238571 41506 89870.96875 54384.59766 23501.35938 60086.46875 74498.11719 98380.75 83898.64063 50003.51172 111273.5703 99428.60156 74374.99219 185977 344843.3125 360043.6875 344599.9375 162726.875 184896.0938 118204.1719 188554.7969 159999.75 197818.9063 155818.9844 220802.5156 192379.5938 286769.5313 119230.7734 186612.8281 200719.0938 4-Guanidinobutanoate 37108 17765 18996 19052 20347 52583 51161 51207 26701 218180 343218 246048 189010 234122 168698 218754 98827 914186 617741 902084 958856 1195064 1173641 1229475 998445 932789 1103854 751699 526983 115159 151877.5938 145257.2188 115801.9844 116773.5625 111090.6016 191490.8594 134545.0625 86599.74219 167891.6719 136645.875 90392.39063 669480.1875 1081793.25 1106840.625 1089753.5 502682.4688 545174.375 352867.625 789826.875 511462.4063 455101.3438 432968.1563 705683.6875 550311.1875 516370.8125 276301.7813 401956.75 316028.9688 L-Glutamate methylester 0 0 0 0 0 0 0 0 0 53100 71668 64566 96291 78303 69469 93680 62540 83204 79305 75356 85556 115830 147524 139892 179881 119137 107967 153796 134389 0 30497.49219 0 0 28310.12305 54060.10156 77143.58594 93049.20313 27620.91602 78356.07813 70093.90625 83219.17969 354434.0625 181738.0781 237022.6719 278220.9375 134876.6875 100816.7266 74753.53906 92134.53906 102700.9766 187180.625 188758.3594 221567.2188 159453.3594 143859.5625 87990.73438 120064.8516 159922.9844 N-Ethylmaleimide 34279 31158 37529 35476 42501 743852 554693 456180 661789 311131 257573 248260 330467 400395 322430 437397 469492 1078654 679568 677288 791922 411374 282039 906252 449404 357122 574952 462726 644750 242343 554324.0625 567010.5625 567157.1875 295537.5625 530025.875 550508.125 1059589.75 217411.0469 188111.7344 417742.7813 181271.9531 705006.1875 1125445 1040678.375 1092551.625 678631.3125 642092.0625 558039.125 1010839.875 866281 369962.9375 337861.4375 453085.0313 513110.2813 584302.375 402347.8438 365518.7813 617447.375 4,8-Dimethyl-1,3E,7-nonatriene 10040 0 0 0 0 75548 74567 64159 29027 119382 147537 97223 78754 113607 105087 128481 78442 363777 215512 303458 301592 436313 349557 332381 374161 213570 370535 325207 278220 56472 97880.4375 89723.76563 61608.16797 61880.41016 87753.20313 117296.3438 116587.7031 54467.82813 124257.3516 147455.5781 66761.10938 384853.25 765890.625 865154.125 855777 221685.8594 295298.25 186938.9063 278832.6875 253094.6563 341654.875 271000.6875 402025.7188 276351.4375 273607.0625 139127.2188 173818.9688 174087.1094 1-carboxymethylpyridinium 66080 54441 59291 50118 48040 88726 179481 283192 357103 151205 188483 208739 197235 303367 111166 203178 244843 257997 199727 267458 221802 350823 182763 216400 185229 103262 239207 77348 138407 79967 165521.2031 154419.2813 158838 145769.8281 231727.7656 156528.8906 253126.4688 358857.2188 221542.75 230653.7188 405394.5938 90593.4375 184613.5625 178148.7813 155951.8281 211030.5 77116.8125 189249.0156 153018.9375 291993.8438 173912.5 133115.1406 151078.5625 156797 217875.4688 87176.53125 286256.75 147594.2031 Leu-Gly-Pro 9785 0 0 11791 0 287816 1299437 447946 276941 1017125 582053 477741 973934 544707 801308 502885 402982 602009 543636 330433 554974 394088 296035 660303 1263637 942798 277112 1197796 1562856 432067 449867.6563 1372526.625 763480.9375 1293072.625 290308.4375 202138.6719 2887605.75 436951.0625 280996.75 924221.875 1233252.375 954686.3125 816287.625 804163.1875 862145.75 872161.25 109810.4297 1263148.625 1284334.625 773454.0625 454736.375 1653350.625 1594223 1110273.5 1215496.75 1498619.125 431002.1563 1299568 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate 0 0 0 0 0 95089 85478 70942 41815 126359 177773 111933 114080 154569 134736 168404 112190 245878 193425 216310 248013 327738 301721 310823 367845 243841 413852 397152 409580 68089 127994.0234 103628.6484 67855.53125 72684.3125 94867.77344 131813.0313 122910.3906 100573.7344 148408.6406 165010.4375 105670.0938 518375.8438 855530.25 891253.375 896639.8125 231017.75 230063.6406 162146.9688 255178.8906 241692.5156 245253.1406 217248.9219 257801.8125 257960.7188 338211.875 246919.1563 209137.4219 310575.6875 Ile-Pro-Ser 0 10582 0 34046 12987 151392 78213 119508 57347 413799 862289 451979 448540 617171 451677 1213664 385641 3503403 1836649 3480747 2646419 5946839 5118844 4815965 5010122 5327900 7979876 7245877 5805513 97171 224510.6719 285113.5 119504.6563 297337.0938 590574.1875 991023.875 538177.6875 279216.7188 926872.5 1177269.5 409533.3125 8658316 14174211 14172422 14190314 3655893.25 2655708.5 1448692 2870693.5 2338911 4266966 3310291 5061874.5 4630289.5 4821991.5 1578663.5 3322117.5 4015846.25 methyl pyruvate 11260 17818 11627 10657 15218 249690 256434 201940 132452 239334 269868 213171 250854 207705 214453 213708 214577 289110 256248 350785 341694 436063 402200 393174 364831 372298 419824 376218 308117 214059 253150.7813 241740.1563 168306.1094 188030.5469 229681.8438 242302.7031 333972.9688 231974.3438 463298.9375 351778 389588.9063 147276.1406 357083.1875 406692.9063 340515.5 373267.6875 380368.8438 318248.5313 378870.5938 305857.875 446402.4063 391772.2188 456497.0625 539537.0625 488138.75 514626.625 469372 647211.3125 N4-Acetylaminobutanal 12843 0 0 8827 0 1266757 6840599 2037073 2236650 5510821 2875994 3954910 5638682 2990757 5297070 2660824 1939792 7395547 5298876 1682946 3092723 2581694 2636875 9698788 7097381 6149106 1887187 6381978 7329405 2241278 2958538.5 7396637.5 9519788 6879528 1456636.125 1000225.063 10257430 5289125.5 1506528.875 5024391 5852521.5 2502287 4196557 4306957 4383580.5 4568219 511197.5625 8174630.5 8627051 4342707 2138045.25 9466129 8797361 5680752.5 6742472 7635868 2306870.75 7163267 Creatine 0 0 0 0 0 535874 285263 362502 141716 397889 577358 287433 403738 475793 238536 491463 259624 717889 775743 986809 1017400 1236545 1057075 1010725 1415541 1032981 650872 1214035 1077299 239116 490621.5 337806.2813 149404.3281 337141.6563 407576.6563 524768.8125 464156.75 168402.5938 300582.3125 342736.8125 211554.2031 898773.6875 528368.3125 564916.9375 597546.5 838023.8125 1196656.125 805559.3125 1100838.5 1201250.875 1153103.75 834440.875 1295063.75 1123252.625 887498.6875 463826.375 589384.75 804948.0625 L-Ornithine 0 0 0 0 0 171426 92516 152667 126840 279242 506125 225160 350428 265120 353025 324195 240810 387914 391351 470661 339718 395159 381163 455946 511213 518390 598010 554809 576008 219067 225757.2969 279749.25 178888.5469 187030.2188 176121.6875 278713.8125 338869.0625 202129.3594 367057.5938 344261.5313 384740.6875 322892.4375 443073.375 463484.2813 420559.3125 518535.5625 570239.8125 350490 496688.2813 370369.2813 527693 551013.25 558074.4375 481994.4063 532382.75 462375.2813 629347.1875 512818.8438 Gly-Pro-Pro 11260 17818 11627 10657 15218 263867 295435 232661 143515 239334 269868 207684 250854 226555 241695 243765 262470 257617 256248 350785 351668 436063 402200 393174 364831 464985 419824 441919 379580 219569 275599.1563 241740.1563 168306.1094 225963.4531 291628.8125 300647.6875 357345.9375 231974.3438 463298.9375 351778 389588.9063 639686 357083.1875 406692.9063 340515.5 373267.6875 380368.8438 318248.5313 378870.5938 318124.0938 446402.4063 410515.125 505894.9375 539537.0625 675757.5 514626.625 571192.6875 659281.5625 Valyl-Valine 63769 56873 52260 49932 60577 131195 114177 78902 377733 105401 166935 201678 85340 78917 180306 63071 137266 310959 178398 190922 97324 84526 117006 183922 67134 160394 273701 188782 489697 38372 93401.32031 111008.4063 216951.3125 225102.625 159464.1875 116728.6953 258311.6719 217457.1094 90254.54688 206911.6563 90597.32813 270373.8125 275683.8438 256857.7656 265474.25 258318.1406 137723.5313 62961.86328 81832.32031 196402.6875 79308.36719 199660.7344 132496.5938 262410.75 158708.8125 82458.19531 426802.9375 174996.2656 (2R,4S)-2,4-Diaminopentanoate 0 0 0 0 0 0 82688 0 672783 37694 31228 170069 0 30788 40981 0 53485 356486 573661 161554 202866 0 94822 317589 22916 0 63634 0 45127 21103 0 36095.03906 291036.75 71086.14063 20779.87305 22036.21289 545025.125 423307.7188 0 78020.39063 0 58345.58984 74774.10938 67368.75781 52428.33203 86990.30469 25246.0918 65932.39844 193221.5156 43799.75781 0 0 36595.62109 75468.58594 0 0 17706.97656 0 CHAPS 9185 0 0 0 0 342361 323167 279901 297227 261605 433283 154704 386084 424916 308317 477796 296581 389469 293771 255159 347278 471808 342767 546230 514645 362240 609776 598498 761947 192590 330465.5313 299427.0625 230992.25 148726.4844 322615.4688 319588.9063 468244.75 242117.8906 376968.4063 448086.8125 256727.3906 363660.3125 848436.25 827924.3125 960232.0625 519921.6875 356341.5 402897.6875 345768.3438 380858.5 527228.3125 365261.0938 478884.4063 511435.6563 647375.75 601305.6875 602544.3125 782342.5 Ala-Val-Gly-Pro 0 0 0 0 0 450867 310842 256748 142187 213756 282843 160440 245724 377876 257225 398219 288698 263750 152130 155209 146640 294769 276080 278915 308194 362430 454644 547684 547611 130307 358712.0313 215324.8438 117417.5625 175730.7656 219968.8438 211821.8281 277842.0938 118696.2578 245855.0781 338992 230017.75 556330.625 1112150.375 1211427.625 1293347.125 318204.8438 236255.8594 203865.2656 198393.5625 242647.1563 369597 218340.3438 355496.0938 344749.9375 805060.375 462116.0938 487257.5938 643442.375 4-Imidazolone-5-propanoate 0 0 0 0 0 400208 229198 232037 122371 244563 375722 154062 261871 347138 227967 383460 224127 501328 433963 466608 582497 799094 696786 651870 711795 587908 550153 729291 730473 163012 307219.3125 197894.0625 108249.3828 206666.1719 290420.1563 302285.4688 350101.375 149361.875 230379.9688 279949.9688 155959.4844 642490.1875 881184.375 906120.3125 940380.4375 473909.3438 517741.1563 380720.125 499748.7813 497631.5313 515141.75 437080.5313 613362.4375 563580.625 681919.25 448239.7188 537001.75 674087.3125 2-hydroxymethylolanzapine 0 0 0 0 0 72614 49730 54821 0 51084 86441 28012 64135 62627 36191 81246 72516 90805 117054 102942 137965 137252 113394 143672 100120 88241 81280 138087 134975 24655 78362.42188 41014 0 29922.54883 61027.35938 80624.11719 58018.78125 0 61515.53516 72377.42188 46531.21875 66042.1875 101792.2266 84557.53125 84990.64844 83651.98438 77839.65625 75875.89844 64183.27734 90658.75781 72397.14063 88535.34375 108179.5703 123418.7422 115203.1406 92905.44531 96863.875 123334.125 FA (16:2) 114515 99845 86549 85768 76579 96220 122384 138012 76623 91021 94409 106052 106938 73551 96584 99645 111727 111432 118138 86090 81955 83973 97692 106808 116176 97654 75384 80127 107120 116190 112841.0859 98009.39063 123677.125 91000.30469 133115.2344 88728.92969 129048.8516 135310.9531 92159.00781 99266.32031 95918.03125 123292.1875 115533.5781 105204.75 93183.84375 119998.9297 83581.41406 100304.0625 87318.04688 98578.28125 116328.4844 100059.8594 80345.85938 77878.39844 110593.8906 114043.8047 107128.6094 108834.4141 d-biotin d-sulfoxide 11041 9098 0 10297 11237 88313 70792 84342 27853 194624 261698 170589 194823 199206 137744 176223 130055 351682 350546 373737 369511 556664 426291 405074 410243 415529 400162 326664 376337 112180 175976.625 149879.4844 95423.35938 91448.38281 109306.1172 207611.4688 142444.8594 86812.20313 140260.9531 118513.0313 84824.76563 261107.625 258564.4219 248296.7344 231230.7344 273098.9688 339458.875 255482.875 309182.0313 294061.4063 273342.5 308236.1875 346642.5313 296549.5625 279839.3125 189136.875 248555.0156 220639.5625 Ile-Thr 0 0 0 0 0 68203 55530 27016 22888 90061 130160 82903 74853 97434 83818 102348 88887 216385 140471 183174 182143 236291 243731 274448 286192 187431 291205 262595 259803 44920 81224.54688 75268.95313 39623.28906 59816.16406 81786.21875 102788.8281 103094.5703 37717.59766 122819.6563 115792.3047 84718.92969 210897.3594 484420.1875 500602.0938 490310.0938 200701.5313 155448.0156 121732.7109 202050.1719 210877.5781 155668.5 181750.5625 261208.8125 210326.2031 222759.125 128313.5859 174133.0156 216363.7344 Cordycepin 0 0 0 0 0 9338 8470 7936 0 17590 31511 0 12091 17999 32249 49331 27396 66455 15845 43073 20884 65931 36008 49355 67918 42625 57129 50231 41381 10462 9060.451172 10773.44824 0 15234.70801 14591.81348 15492.37695 0 0 27362.30273 16713.69922 0 85695.61719 132047.4531 137807.7656 125587.7188 57839.14063 51728.60156 17549.03906 32552.87695 31705.50977 53435.37891 33780.60938 46343.17188 24973.31836 45057.625 24928.35156 22024.38867 23902.78125 PE(34:2) 0 0 0 0 0 389416 175262 261060 88666 224708 301817 172165 265392 254856 129248 327091 168789 405647 404872 498657 560503 797263 342738 613362 896839 574763 384144 646991 757207 167246 316638.125 200546.75 94489.39844 203244.2344 283723.3125 357437.9375 306898.8125 101606.4688 167468.0313 218715.6094 170112.1875 422787.3438 340857.1875 378187.8125 408318.9375 484591.5 745686 521686.7188 694264.125 760396.25 650963.875 445196.0625 768464.4375 570842.1875 501749.2188 260068.6563 357916.6875 493598.6875 PE(30:1) 0 0 0 0 0 0 42074 0 549845 38193 0 89627 0 20303 34727 17209 87438 252648 281823 141115 171337 0 45888 219947 0 0 59436 0 20992 0 0 28040.83789 227863.6719 52200.66797 30685.04688 24794.0332 531473.25 265433.4688 27674.09961 117060.7266 21348.91797 0 57479.94141 55518.88672 51333.11719 107489.125 26983.92188 0 114339.2109 48651.25 0 0 0 75350.05469 0 27238.2168 0 0 5,6-Dihydrothymine 32213 17868 13698 12356 15305 213793 161285 157429 181612 378597 433597 316834 420441 463722 579758 390735 392753 511415 580614 539819 474593 415329 532657 805323 612230 429815 691765 530446 554473 273918 276568.125 327752.5313 300496.125 154481.2813 139419.0313 277169.4375 525260.5 318102.9063 548556.5 569750.875 560684 511672.9375 465978.4688 436329.4375 450461.875 515360.125 795797.25 299548.8125 572023.25 277633.4063 606219.75 722885.6875 774724.625 715566.4375 621142.8125 640607.3125 701278.25 534984.3125 [PR] (+)-exo-5-Hydroxycamphor 0 0 0 0 0 392027 255879 273195 171589 424964 555910 348854 403585 530638 370011 470959 320942 817049 716510 757765 908295 1089067 1090499 1071870 965517 934062 916770 951592 941824 265062 421683.8125 291826.75 211091.625 292773.0625 377269.8438 442871.5625 513646.8125 346235.8438 554769.3125 500843.6875 346175.75 588287.125 707462.6875 786850.5625 776185.5625 883104.375 772516 650289.0625 843862.8125 731775.8125 964083 809343.625 1018123.688 928161.3125 971976.25 631966.4375 760018.1875 804339.5 sn-glycero-3-Phosphocholine 0 0 0 0 0 35613 56818 29370 0 75057 83429 26411 38735 71071 59328 78003 30267 120968 93809 117130 136095 224630 151810 128447 147432 108038 154459 133744 124444 30859 68091.625 48529.35938 22387.15234 35762.05078 56728.42578 63338.08594 56927.17969 21267.06445 74180.07813 82721.03125 49905.78516 114153.2266 144363.5625 145587.3281 180299.9063 109236.5313 115099.7031 88828.13281 107131.4688 106901.6563 115722.0313 133838.1875 129758.3203 140230.9219 153241.4063 89038.92969 110458.5859 122597.0859 Gamma-glutamyl-Histidine 0 0 0 0 0 7669483 3319686 4671091 2328800 1407146 2897173 463572 2793424 2174290 1038057 3307828 1719760 2136485 1289731 1502697 2736069 2923207 1090539 1389512 2352803 2029511 1010879 2265924 5665166 1383204 5020543.5 2493228.75 1381407 2112796.5 3826346.5 4216882 8910544 713736.625 936269.1875 1674198.875 1554472.125 4336640.5 7322745.5 6986361 7891129.5 4692942 4157762.5 2965823 2643843.5 4925539 3656661.25 1355867.875 1788734.25 1621259.25 4456292.5 2856839 2100425.25 4512379 Thr-Pro-Pro 30493 14352 24449 47547 46863 64801 66450 109420 128181 127392 232907 130854 144212 149653 136440 175500 105024 421031 358670 616431 669300 551742 393951 659139 555881 389286 396094 458333 458437 86219 180613.7344 144076.6406 127710.6641 74175.64844 148656.9219 296694.9688 265438.5313 84902.14063 146256.7188 125890.9063 118246.9688 277074.6563 569048.625 645467.1875 658490.75 500434.3125 302097.1563 267477.5625 603147.3125 529592.875 340963.0625 293120.5 519505.9375 363258.1875 272100.1563 209751.5313 278904.5938 338909.1563 Ribothymidine 0 0 0 0 0 0 0 0 0 68558 131716 64856 72014 75625 50761 60733 61704 148957 159731 151002 159216 250078 260700 250452 288375 190573 254736 257345 219255 27858 53861.01953 53126.02344 34619.15234 35307.45313 57848.1875 85284.00781 112509.0156 33212.92188 87157.98438 77241.9375 60907.84766 138519.125 185778.1719 184840.125 149975.625 130239.2266 106692.6797 82542.76563 160314.9688 116827.1719 173897.2188 149643.1406 232907.3594 200190.4063 144362.5 112273.9297 152335.625 120829.9141 Ile-Pro-Tyr 0 0 0 0 0 0 0 0 0 0 19290 0 0 14940 0 18201 0 27797 24960 34000 28073 100780 96321 74617 77095 101114 88834 107702 67014 0 10427.9873 0 0 0 35458.125 23630.30273 11504.22754 0 13215.23828 15984.38965 0 56459.83594 95481.42188 87842.58594 91356.46094 25086.88477 50693.19922 20991.18555 30287.46289 23986.86719 56798.95313 38024.41406 78422.64844 41446.16797 59014.61719 31091.69336 62144.55078 72363.125 4-Aminobutanoate 0 0 0 0 0 13522 2129491 137452 8639238 2389564 1316763 11253917 1475410 3058182 5679489 714646 6860534 21417158 17870850 14122914 15270084 305796 7039929 26113752 3202829 1144841 16398350 3425666 1758412 1552885 288652.0625 4648958 14683663 1902643.625 764947.3125 1074095 8043724.5 17294054 1196582.375 7705248.5 439514.125 5025389 8683803 8527937 9137616 6036302 3331834.25 6480850.5 18675604 4709022.5 499758.5 4419185.5 5749158 13650006 1191003.5 2048749.375 948124.5 1620172.625 quinonoid dihydro-(6H)-biopterin 0 0 0 0 0 0 0 0 0 0 22488 17612 0 14769 0 0 0 42628 30851 22031 27718 129239 228474 135118 102952 453930 193459 299474 216171 0 0 0 0 0 0 0 0 0 0 0 0 0 38098.10547 49654.49609 48476.14453 111908.1016 21443.25 0 27322.26758 22386.45898 50913.75391 60005.97656 63448.47266 25325.40234 56059.82422 30724.94336 75867.32031 117756.6953 Asn-Pro 30700 0 28813 30197 33916 2381313 2000063 1708617 1171355 3539021 5615985 2989730 3553985 4810191 3796025 5641509 3266122 8912683 7080611 7006085 7248632 9731444 8586899 11085951 2766938 8459217 13213465 11034681 11139673 2053123 3495586.75 3061532.25 1603609 1950302.25 3141866 3092641.5 4322923 2625279 5050083.5 5321619.5 3452747.5 10241466 22881916 22059590 20405466 8281991 6997777 4852268 6979160.5 6501130.5 8530777 7780828 9427138 8223382 11876078 7050196 8217299.5 10023341 Pro-His 0 0 0 0 0 342113 250151 246831 124181 472258 654998 355107 441373 560471 392668 594428 370806 932686 830586 944063 985149 1466418 1320934 1409164 1526503 1151319 1477720 1461732 1468243 226580 415828.3438 310070.3438 185780.8281 246961.75 377770.0625 451381.6563 502467.25 339298.4063 607091 598316 395225.1563 744447.5 1325012 1388166.375 1406230.25 887006.75 838562.3125 600299.875 1049094.5 896142.375 1036539.625 1184091.75 1535854.625 1342448 1276303.125 784330.5625 986168.5 1215427.625 N-Lactoyl ethanolamine 0 0 0 0 0 952449 610590 601916 371539 268101 341724 109406 391887 371766 150987 406461 232122 261251 157724 265626 485969 420556 260084 225356 348243 386920 197522 392499 570069 233625 501026.4375 331581.5938 147914.6406 384516 566815.625 616146.6875 629279.25 122106.9844 138164.6563 256520.7656 123982.2734 279956.2813 413779.9063 392080.125 394591 416847.125 574393.5625 506337.125 474565.7813 807172.3125 391001.9688 291149.9375 355174.75 324315.1563 486491.5938 325888.5 302440.4688 498791.8438 (2S,4S)-Monatin 15655 11481 9970 18247 10027 339842 1065301 636252 0 939146 640064 794183 1109171 857646 893017 903032 279302 973880 880655 673390 892929 969517 769090 1369558 1095617 1003647 261271 929340 1132055 355552 695589.5 1161143.125 1428356.875 1041332.625 618749.25 335504.375 1167460.75 625507.9375 695548.375 1281783.5 1321529.625 375747.0938 827297.0625 900943.5 835730.5 532181.3125 119135.8438 1294030.25 1255180.125 971848 589800.3125 1483611.5 1366024.875 1039529.563 1159918 1172859 766154.875 1287353.875 1-deoxyxylonojirimycin 0 0 0 0 0 85908 60717 65437 37010 105943 145960 97785 124727 122542 82463 125778 93559 182768 183843 206758 212514 264925 219409 239197 269467 173719 199822 298281 252378 57530 110577.9844 68485.73438 29550.45898 102321.3594 95398.14844 121952.0313 125918.6172 37233.41016 97703.375 115339.4375 86937.73438 195656.2656 316738.1875 301916.2188 352902.75 193187.5313 268920.1563 152456.125 247780.4375 217860.0469 283926.5625 245939.2188 305979 297896.9375 233561.6094 120509.4063 154036.8125 190437.2813 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 7198 0 0 0 0 114700 262619 341850 105031 396659 307439 385768 433622 578917 150421 477006 122990 258377 390968 491250 621568 638852 482800 415660 360071 156302 117647 105574 283488 34896 279680.4375 299260.7813 150562.4844 262014.2188 505805.4063 221731.6875 140311.8594 219149.8438 488388.7188 619502.4375 581301.0625 127074.4766 350420.5938 355110.1875 343622.0938 333116.6875 90764.24219 392859.5 232697.125 546707.875 285241.625 230215 250369.625 415229.0625 378008.125 126748.0234 474542.0625 392946.0313 Gly-Arg 0 0 0 0 0 4261896 1445976 2590904 1089098 1861480 3237628 1227251 3050411 2301654 1411728 3616353 1724965 3937773 3013724 3126349 4682545 4151354 2622576 4114124 4947149 2787608 1759048 3476276 5400846 1403413 3971754.25 2050745 1412611.875 1354863.25 2899803 3399661.5 3996075 1038001.438 1366059.875 1929800.25 1650040.5 2187973 4975259 5333523 5766349.5 4459506.5 5571874.5 3623394.25 5428437 6830981.5 4788328 2792210 4310750 3912699.75 4364547 3420632.75 2894992.5 4788539.5 3-Methylguanine 21918 25136 25743 34304 30191 44272 48073 45185 38320 88582 122084 95791 99845 69837 73279 77471 64530 221139 218578 323280 253175 163222 201704 294842 234968 156358 263835 170382 192378 86228 46699.38672 87296.34375 83485.30469 102866.9453 108226.7422 180409.25 175789.7031 99845.64844 86774.20313 102305.8203 51426.79688 127903.5156 137183.7813 140343.75 132087.1406 140178.8438 141945.1875 163715.2344 209833.2969 227309.8906 158655.8906 171169.9219 178171.2344 204042.5781 90375.90625 85632.39063 114815.6719 99890.08594 alpha-Ribazole 0 0 0 0 0 51547 270620 94942 88893 190752 128543 127577 174215 101713 223484 127756 65967 231324 226491 113777 146465 125253 111021 334222 208645 202353 52888 270272 244741 86937 100037.9453 281586.7813 582102.3125 267284.4375 80800.4375 47363.69531 395886.375 112607.5859 111564.3281 228961.375 182752.9688 182824.125 261868.6719 302735.6875 287124.5313 282433.0313 17571.10742 363752.1875 393167.125 148493.0938 104354.6797 410842.3125 368979.5625 261340.0469 254450.6094 309811.1875 118356.8359 265285.3125 3-nitro-2-pentanol 0 0 0 0 0 0 0 60307 66329 0 0 313938 309796 0 0 675446 576802 0 0 302493 293375 0 0 229220 431094 0 0 720917 574995 0 0 300534.5625 229540.8438 0 0 242908.7656 300912.8438 0 0 616735.25 792975.1875 405902.4063 728980.25 631452.3125 712232.5 264733.1875 0 0 391657.75 302893.4375 0 0 388647.6563 407472.25 0 0 671608.625 508599.3125 L-isoleucyl-L-proline 6588 0 0 6184 7469 53528 72616 56160 66717 95324 166527 128053 138884 127118 205339 120873 116367 255202 260555 208281 222569 126432 189672 350593 203247 125837 269517 193205 173973 137456 98279.42188 129949.8438 138386.2344 81802.64063 81257.54688 113429.8516 290919.9063 186479.1563 154681.0938 186880.7656 178727.0156 194471.5156 222815 235885.5938 240086.9844 208050.1563 255266.8125 137539.4063 227048.0938 144135.4063 130288.8438 221742.7969 239787.5625 271277.3125 210952.4844 204571.0469 237089.1563 182516.1094 Secobarbital 0 0 0 0 0 135336 122366 98404 53371 127663 156982 97084 136385 198158 110339 175869 117835 286610 187102 239742 299853 283877 295979 255274 319842 264773 223792 325191 323881 105008 144004.2344 108494.6328 79832.28906 99142.27344 133756.8125 172409.4844 193381.5156 71315.1875 104961.4688 151748.2031 76233.05469 219310.1875 296408.9688 311788.125 307308.2813 211785.9531 271217.5313 210568.2031 273450.0938 291544.5 208158.2969 181510.9063 284928.3125 248933.4063 283493.625 216564.0313 212916.7344 261920.3906 Deoxyguanidinoproclavaminic acid 13278 10043 15055 11558 13416 96058 77850 79965 39144 205210 263750 217540 168009 213781 147674 166868 130055 398989 364834 356569 457547 563084 534148 444447 435643 415529 422609 378355 346253 122710 170478.9219 155414.3594 110637.6875 96247.53906 103466.4297 212795.6406 166684.0781 99496.10156 148955.5625 119205.4141 84824.76563 258302.625 268797.75 256142.5469 250389.1719 277588.6563 387275.75 302895.9375 359653.0625 294061.4063 294780.25 285875.5625 390736.875 307680.2813 277853.5313 192096.8906 258108.2344 220047.2188 NADP+ 19923 0 0 0 0 0 25778 0 32272 67932 83926 70050 82206 45695 64152 105028 94842 119977 125435 184225 204491 182586 179790 193717 188739 223407 241714 189494 200104 25866 37617.64453 79115.57031 42716.02344 49385.85938 67324.32813 95040.57031 75706.75 37237.36328 114742.1563 113565.6953 121427.5859 213713.9844 304767.1875 354464.6875 311540.6875 133137.2188 329235.125 109455.1641 187070.5156 155958.9688 155101.125 140212.6563 180193.0156 169157.7031 210860.7031 104550.9922 152800.2656 216151.9844 Brunfelsamidine 0 0 0 0 0 138444 75650 71535 29551 22396 67079 22623 32690 73768 27569 63110 42391 52624 32933 27096 32086 52855 28967 30735 25631 37843 46356 68639 79726 55305 113080.8516 54740.88281 21981.61328 47021.77734 69885.07031 57815.07813 111553.1406 27598.12695 63778.91797 59271.04688 43959.35547 63643.46875 58933.92578 68375.57031 61420.42969 70622.32813 70963.14063 33903.03125 28008.70313 91263.17188 42126.25781 30432.82617 84765.53125 30458.41406 118661.2109 75912.14844 77182.54688 77135.94531 Glycyl-leucine 0 0 0 0 0 81073 269169 158196 71293 232442 171203 178790 257080 231823 213656 188343 109080 203457 267177 182823 227100 221728 207790 355083 266895 209274 57227 213824 274909 94852 169197.25 247982.5 298501.8438 195546.1094 145273.1406 92117.32813 264247 94190.63281 168245.5938 289590.375 316461.75 123889.4609 219024.9688 234344.7031 191405.9531 187158.3125 22825.68164 331717.6875 294939.5938 213213.4688 139092.2188 301399.5 330932.1563 287237.4063 246215.7813 251541.7344 179427.4219 245544.8438 (S)-1-Pyrroline-5-carboxylate 9095 227575 228463 138987 183711 247946 351446 376141 243348 471641 568226 505730 526738 474057 473652 485800 447486 359300 319099 373161 373086 355008 386880 270619 358012 372208 334685 412812 359575 407624 452390.5625 488327.6875 463799 367398.5938 378186.8438 362420.6563 360356 236393.0469 532703.75 431629.1875 490074.8438 431397.8438 425371.7813 381085.9375 377185.3438 378448.6875 475938.25 438621.6875 395450.9375 449652.5 370880.125 341040.5938 395160.4375 338158.0313 381724.9375 431108.4063 393894.9688 414620.1563 L-Lysine 1,6-lactam 20263 16805 17121 18921 20928 26431 25237 29793 27900 58174 99508 70312 62323 73047 47569 85957 49617 100810 127704 167938 111962 139746 157096 147781 152395 147891 183611 184432 137841 34557 40414.47266 40219.39844 45354.08594 61031.80078 68289.625 119854.9844 85671.42969 50105.67969 111996 90944.47656 57830.10938 90523.39844 99794.80469 104163.1016 102463.7109 96238.04688 79417.59375 66044.55469 129833.3594 79302.23438 166075.0938 164566.1719 164449.4063 121837.0547 178860.0781 108383.5234 148420.1563 118967.1641 tropine 0 0 0 0 0 282447 252032 447181 430226 779026 1049659 1336307 1280925 510158 649036 1161651 849129 2684559 2730188 3784448 4709992 2343724 2873970 5072729 3320822 2014691 2815218 3031571 2801796 441510 687461.3125 885654.125 771397.4375 645675.875 1124454.125 1592253.375 2454821.5 583032.625 1319087.5 1199017.125 1038748.313 717707.5625 1907388 2068262.375 2655296.25 2520454 1549040.125 2065058.25 3803702.5 3596829.25 1737758 2422252.25 3134868.5 3565464.75 1146261.25 955964 1784595 1642190.125 Ile-Ile-Pro 0 0 0 0 0 802035 397452 540033 233479 570001 780094 419849 623490 590401 416019 798201 518460 926101 800014 989455 1147032 1083765 810996 930365 1340421 598822 582228 891401 1161354 362159 802949.125 576101.6875 354750.3125 398788.5938 634620.1875 844820.0625 908158.1875 219732.9375 375244.5 531100.3125 380066.8438 2367782.5 1346594.5 1342393 1453066.75 1001557.063 1394402.625 1065891.25 1589356.625 1806472 1066076.75 865275.0625 1289697.25 1179629.625 1070355.625 725876.4375 720001.5625 1030988.563 Ile-Ser 0 0 0 0 0 0 859884 109806 533851 91143 65027 69357 51569 98430 129438 62272 58117 326843 182234 536951 368622 32257 250263 370228 261400 141863 565785 398967 166057 49923 0 97813.26563 0 138969.7344 109420.3594 102148.2969 149536.4219 0 71895.86719 208555.5313 46873.50781 193069.4063 208486.8438 305621.3438 284593.9063 187771.5313 189990.0313 318838.4375 588525.625 351907.6875 47837.82813 230050.9063 338233.0313 455509.7188 62085.77344 115408.3672 148690.2188 148445.4844 Val-Pro 12525 9715 8756 8902 10374 24557 14597 30682 14323 96489 83467 106402 78754 87030 58718 89144 56033 163401 116536 296425 343503 333676 397433 330342 312413 228035 226562 161269 226668 39791 51064.67188 51547.12891 27788.99805 46141.48438 86444.66406 163180.7813 85017.50781 40089.25 124478.6406 67067.78125 48511.84375 98546.44531 99936.33594 121991.8359 134457.9844 107470.7422 202867.1406 136026.8906 394781.7188 264269.2813 243324.8281 308083.2813 402721.25 329436.125 222324.7031 102114.0938 213271.0781 195119.5469 Choline 0 0 0 0 0 167527 93624 132148 71259 143223 182638 109918 121282 127720 106757 141803 131298 217598 198052 267857 326656 223589 236283 161630 343591 142365 141667 234101 265866 86932 154458.2813 113997.9922 70671.92188 97229.09375 174801.7969 222084.9531 172633.1094 77487.32813 100450.4453 143611.5781 126079.4219 473762.9375 442094 446103.25 456937.3125 244669.9531 341226.7813 226379.25 374980.0938 360880.5625 293603.875 252514.9219 309668.4063 308749.9688 237930.4531 189493.8125 219077.5469 221735.8906 Ala-Asn-Pro-Pro 306125 346173 299028 298317 289224 386182 336215 372436 193718 266057 319590 221192 389934 231306 259789 303487 241140 151312 185986 199482 216393 359820 197514 124280 334713 270261 228223 259086 315518 292526 338054.375 264063.4375 177017.9531 315977.3125 388007.7813 341477.4688 288920.5 166272.8594 437289.5 284280.4063 372942.625 357758.8125 279095.2813 284599.4063 398354.9063 319607.7188 240626.6875 248405.9063 172935.25 241739.9063 340821.0625 303730.0313 208288.8906 175422.9375 360402.8125 288353.0625 392625.8438 386459.9063 7-Methylguanine 18082 16877 13425 12658 14319 675049 468355 479868 595474 991813 1617202 1003122 1625748 1354843 1609867 1421238 1342334 1605934 2277488 1477692 1395385 1417604 1565445 2429164 1757421 1647641 2141331 1921299 1999930 1082224 1072465.875 1118551 1063842.375 937624.375 849214.6875 958777.125 1305533.75 1606514.375 2036223.875 1956778.25 2153456 477481.7188 1620951.125 1714054.625 1909025.25 1803734.25 2523262.5 1523721.25 1826927.625 1288451.875 2033539.625 1779511.875 2162910.25 2176353.5 2131022.25 2733311.5 2654937.75 2068139.125 Thiamin diphosphate 46541 44655 37626 43514 41418 47372 39994 40354 46744 51247 52921 58059 45961 61418 53879 61205 46749 73352 65635 73224 82787 96905 109870 88186 96850 104393 108214 108723 94281 37890 47275.28906 43174.39063 42414.83984 42022.86719 42791.83984 47317.73047 53923.16797 52959.22266 59282.05078 69091.27344 50013.50781 63040.42578 65460.77344 71106.76563 78369.35938 68360.78125 63832.86719 51775.14063 69089.8125 76802.95313 80870.47656 84869.55469 107973.1094 87035.96875 82448.23438 70242.75 94340.3125 82086.35156 Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 32403 20665 14878 29157 44746 745104 973533 1029350 827283 991958 1204524 712233 1195882 1334719 1401288 1084037 1065493 2032697 1537588 1746350 1907138 1252869 1043030 1444092 1379462 816564 1405988 1311495 1135810 1174164 1059969.875 1440219.125 1116107.5 2362983.75 3132436 3636850 5146301 1244642.875 3298500.75 2731321.5 2733005.5 4394502.5 2566634.75 2650454 2816368.25 2358786 2805887.5 2110526.25 2340090.75 2088284.125 1927231.75 1792996.125 2039895.5 1784580.25 1802772.75 2246127.75 1626048 1834116.875 Imidazol-5-yl-pyruvate 0 0 0 0 3084 31821 31415 36287 26451 109573 226085 140945 121719 148722 98861 183173 94096 214890 280227 382555 262423 316257 383976 345538 353435 339940 415092 431734 297448 60397 86866.61719 76158.27344 73642.24219 109099.0703 131887.1094 253172.3125 194551.9219 91300.83594 235608.1563 176628.2969 109321.9141 166342.8281 211160.5469 260042.1094 201594.3281 192445.6719 166160.4531 140449.2344 283395 146731.8281 373510.3438 341508.9063 400827.625 295887.9375 385219.6875 229249.2031 349010.7188 263586.375 Adenine 0 0 0 0 0 0 0 0 0 59322 65666 29965 30439 58032 26351 60557 26912 70511 58587 83105 94598 141731 119464 132413 127184 111439 110345 132510 116248 0 20774.78711 0 0 26449.14844 22522.38086 31094.73047 43351.14453 0 35602.99609 52050.00391 34464.22266 101345.9609 142703.8594 122010.0625 129670.2656 83300.85156 84867.50781 64503.82422 92204.29688 84600.92188 105287.7891 87972.10938 147236.2188 146669.5781 94842.77344 49289.60156 70104.6875 106383.2969 Imidazol-4-ylacetate 0 0 0 0 0 1420173 735261 1088167 946010 304016 609454 221883 674004 529827 290733 819885 413003 1096124 701946 575181 953147 564825 306862 661128 591314 357263 339117 551146 1107992 311638 1009243.75 694304.0625 644298.4375 460080.25 772125.5 811097.0625 1680371.625 295303.4375 261482.0313 458046.2188 374139.6875 655740.5 1512175.25 1854830 1827969.25 1001417.063 979779.25 731186.5 1103862.25 1276924.75 817801.5625 371929.3125 471416.9063 554336.3125 1118919.625 767749.125 528781.8125 1147517.25 Adenosine 0 0 0 0 0 44852 39396 68705 47493 148234 247820 216693 205725 134604 131544 141988 95694 472113 484988 797805 542810 333915 451338 671922 547000 304998 582897 311381 397448 178362 107609.7969 180972.75 166019.3438 226546.8125 225191.7188 339325.75 429329.625 193826.1406 154487.9688 188394.3438 76404.03125 281506.3438 304899.2188 312696.2813 271422.875 280977.7188 320555.625 340581.9063 511048.7813 432690.4063 314406.5313 358120.5938 419171.6563 464858.1875 177034.1719 148187.6406 230009.2344 188998.7344 Prolylhydroxyproline 0 0 0 0 0 904381 1287536 1194427 1446334 1051609 1290025 1141552 1208891 1067376 1316403 1248009 1328503 1299951 1093063 1256212 1150183 971990 1080338 1287385 1235891 946284 1468815 1237207 1370099 1193642 1120814 1404744.375 1272086.75 1078785.5 1238932.25 1308917.5 1966090.75 1036167.75 1152550.25 1438163 1133040.875 1854227.375 3278626 3172651.5 3042523.25 1512838.25 1293672.625 1109073 1419599 1180163.75 1038606.688 1149143.75 1121222 1239707 1158113.625 1211939.5 1198370.25 1363620.375 Ala-Ala-Asn-Pro 0 0 0 0 0 72398 86042 62711 56018 123241 148368 83643 115431 105781 88891 113592 85381 175677 145256 200604 241679 203420 197043 216226 266324 169943 154271 189951 211893 69255 111614.0156 83891.6875 57617.78516 75854.74219 103181.8516 132558.0156 142949.1406 64726.55078 119046.9375 109634.8047 86416.03906 168758.0781 413554.125 378631.6875 401142.1875 182075.1094 212213.0938 148330.625 174504.0313 198928.6719 173820.5625 143753.8906 232649.8281 223731.7031 181513.625 128788.8281 134977.0469 166841.7031 Histidinyl-Threonine 10100 0 0 12080 0 2143278 1713236 1266207 1015172 3963591 5915020 3840753 3730253 5347743 3826875 5077772 3622926 9006119 10554189 7519172 6676539 13790619 11960774 22649808 13709376 11038895 17026480 13510145 13665291 1770911 3383691.25 2605713.5 1680691.375 1756562.25 2294848.75 2829752 3665989 2638071.75 4514531 5474052 3154734.5 13423412 18850888 20456110 19741972 8655556 8683085 4772177.5 8416268 7020298.5 16952532 15639685 27072054 20298134 14491709 7452474.5 26455558 11086486 Cuauhtemone 0 0 0 0 0 25550 20048 0 0 114276 117105 95764 87372 132359 81425 83642 68031 140979 163146 147726 188500 205598 224341 183835 188899 196903 188126 171729 139229 37694 62783.00781 63403.55078 35147.71875 92164.3125 67353.63281 78969.91406 70501.5625 78979.97656 118568.3203 88879.89844 38542.47656 117922.7188 143802.6875 126794.6953 107891.8047 124514.9922 137031.4688 118233.4766 165500.3906 158225.1563 171676.3906 154844.375 160935.7031 191077.875 166630.5781 122198.9297 145906.25 154241.75 psicoselysine 0 0 0 0 0 0 0 0 0 0 50161 0 0 42150 0 35749 0 90031 91858 99395 120239 186241 138172 208369 229644 159668 249537 228637 192662 0 22415.77539 0 0 0 0 0 28944.81055 0 32661.24805 40137.98438 0 225132 100307.1406 112611.5 100285.8984 92551.02344 103361.6094 29545.35156 94803.625 85786.53906 99800.82813 120076.0703 224300.2188 152825.4688 208447.125 83286.1875 96771.53906 173429.6563 Ile-Leu-Pro 323091 285009 272761 348822 280757 93255 154007 104278 199230 139514 96573 156263 94098 120610 161006 92164 160082 213492 159417 152111 170086 89216 154519 116278 95297 102846 170201 104114 84489 115960 93188.98438 166087.2813 183423.1563 131048.6797 91689.98438 87213.14063 98319.5625 174053.5313 85300.45313 164255.6563 96964.82031 357758.8125 92163.91406 117706.6719 101038.6094 111601.3516 108879.7266 125296.8281 123944.8047 120858.2578 84845.14063 135677.1719 154493.7188 184780.0781 82981.6875 85788.10938 89451.45313 97358.75 Cumene 11462 11010 10984 9642 10777 312691 1563303 451011 413099 1307359 638862 866558 1309537 687011 1367276 662806 452102 1681819 1349104 427987 724903 624834 507883 1974916 1418853 1508724 437290 1653978 1763251 605244 650035.625 1721998.875 2450638.5 1559135.25 323047.7188 268050.5313 2025035.125 1257970.625 349806.1563 1254379.625 1260673 627050.375 1118271.5 1197490.625 1203718.625 1222569.625 145131.9531 1812185.875 1818004.375 902514.25 523494.9375 2172034.5 2200995.25 1328245.875 1466770 1920896.875 538738.625 1756654.625 2-Aminobutan-4-olide 0 0 0 0 0 30091 23877 24005 0 35411 74312 35224 63528 81454 52962 79003 59502 101388 80637 111955 133191 160055 167653 137634 147237 119588 182784 160087 162619 0 54481.99219 32385.17773 0 24626.04883 40985.51172 56378.51953 67510.0625 30042.09766 58292.08594 69667.85938 27291.2793 95449.76563 162242.8906 151929.0469 165525.6094 110319.8594 81705.01563 82862.5 89461.89844 101060.5703 105433.9531 116116.2813 149143.6094 144223.5156 154085.2969 87098.5 102894.5703 132589.375 me-iP 0 0 0 0 0 766702 623090 487553 436607 334031 512844 154532 507339 471139 258983 737868 405239 562222 404975 398856 535907 610593 394263 549036 599151 412062 449730 674396 1040694 258638 652083.9375 461232.9688 307866.7188 380791.9063 605778.0625 703803.125 1101501.625 167084.625 287817.4688 435091.7813 235700.625 1853015.875 1392606.375 1406572.125 1653666.75 834025.5625 651672.125 566535.875 611128.5 693403.25 514400.4375 315697.1563 484786.5938 415143.3438 764921.0625 605549.5625 470227.8438 741053.9375 (3R)-hydroxy-N-acetyl-(L)-arginine 0 0 0 0 0 121755 85527 79437 63681 127408 184318 111254 112153 149670 111940 152019 113771 258032 242747 269861 238345 297178 296168 357503 320496 280648 330829 330436 276738 85005 111808.4766 97538.23438 66650.07813 116882.1563 104321.9609 122807.6484 155388.5781 113986.6172 190323.9219 148365.6875 129093.6016 175209.5469 198754.9375 253244.4688 232011.5469 209123.5781 281902.4375 169782.4219 272252.0313 231437.5938 282572.4375 294227.5938 250712.9375 359159.5938 274972.0625 194549.125 253453.9844 239626.5625 3-Butynoate 22552 0 0 0 0 24085 1320422 125577 12428640 456683 425911 3484643 418089 615156 1715239 252387 2038423 15592807 20322936 4921069 5931713 233947 2088753 17287812 1091622 562241 3781003 728961 945473 528194 213804 1787578.25 7945502.5 1236155.875 436716.3125 845161.6875 6953720 15896892 701883.4375 1463645.5 169809.3906 3988759.25 4522524 4695584.5 4636340 3367219.5 1142754.875 2073740.375 7019681 1189303.25 208054.7969 1299666.375 1192791.5 3145993.75 416240.3438 632813.625 273809.8438 453410.3125 Cohibin A 0 0 0 0 0 0 73470 0 572368 74690 71137 439721 55523 81537 207968 26072 255829 572953 320673 409894 310710 0 164715 498824 89396 21915 242822 78441 47082 76538 37481.39453 178655.5313 699247.8125 95200.24219 21755.88477 60635.59375 372919.5938 452112.4375 18137.25391 91556.65625 0 139373.9219 264107.8125 222042.3594 211683.9375 166632.5625 81898.85156 171406.1719 361878.4688 119924.1875 0 50988.21484 99359.77344 315485.75 0 32172.2207 18616.97852 21601.11523 Succinyladenosine 10626 14340 12305 12028 13335 121661 83486 88171 46226 109146 153901 77630 129764 140437 88536 138124 95861 172511 153122 141772 178284 257403 236393 237969 280603 253266 259674 299352 303133 63886 126703.5234 84624.66406 69177.46875 60702.19531 83713.80469 80593.40625 129063.6797 62978.10547 111784.9453 133571.0625 68849.57031 161271.9219 176852.2031 185901 172679.6563 195056.4219 156362.5625 130959.1328 151866.7813 175559.875 259163.125 220040.0156 266221.7813 228086.3906 266314.75 192488.0781 266244.2188 257960.5313 L-Carnitine 22272 19586 23146 19410 21331 49915 117144 52535 83061 95013 41694 68662 69016 76660 102046 68650 85943 183317 111722 90963 60101 66218 38523 154298 119528 85067 40315 81145 116722 45668 70876.89844 113529.2031 170186.3125 128417.9609 57525.37109 37544.05078 219597.1094 106265.6016 74219.95313 66390.59375 102422.7031 42080.77734 59513.00781 90185.03906 124310.2656 110268.2422 27967.01367 172164 115656.6563 81859.33594 63440.77734 132660.2031 139383.6563 70956.625 119705.4063 121577.6719 77633.27344 103745.6641 1-Pyrroline-2-carboxylate 0 0 0 0 0 106922 248332 129653 238894 264704 350278 303762 266158 309515 266970 251374 238475 964742 796546 698931 581974 297774 553460 771630 547623 276264 988740 511055 477915 187803 163965.2188 319205.4375 251800.4375 209059.0469 231258.7188 228396.1719 607716 325789.25 193326.8438 403458.5 109850.2031 1061346 2160732.5 2247983.5 2346050.5 536470.3125 386522.9375 371243.9375 566566.6875 370028.25 319234.9375 485933.9375 427873.3438 666134.125 343707.9688 258256.6563 345725.8125 398901 Thymine 0 0 0 0 0 537469 384892 927807 556101 491064 651708 3400865 4514159 481698 452383 9295834 7500684 857199 967497 4273198 4543120 1373292 1114476 2718886 5752100 756353 738119 8874014 7655499 329649 578314.4375 3798384.75 2801310.25 447533.1875 666690.875 3589568.75 3774133.5 225946.7969 523619.25 7542352.5 9322168 5081276 6293847 6214590.5 6093922.5 3636320.5 1537768.375 843508.8125 5317495.5 4841878.5 869547.125 740727.875 5874860.5 4909902 1041614.75 597377.625 6687869 6722007.5 6-deoxy-5-ketofructose-1-phosphate 8930 0 0 4509 0 368382 444871 333934 655906 293170 403566 312314 364585 620906 609258 466238 601093 683332 531503 250713 446150 182862 267913 473122 258353 286656 799913 628070 472691 241160 351716.3438 433215.3438 492951.3438 234451.6719 321402.75 303363.375 926759 926132.875 334345.5625 674727.25 237676.625 162267.8125 554263.625 618996.125 581483.0625 465790.625 333274.4688 410593.3438 419510.0938 406425.5313 289128.8438 327960.5625 416124.4375 514164.8125 673285.875 690016.25 547124.875 684199.4375 Fagomine 0 0 0 0 0 201933 119472 127404 64976 72707 112490 28929 105396 91392 51288 95289 64959 93463 82178 87157 141756 125906 101213 103181 118250 117420 104963 156340 158410 42390 136580.5469 73065.4375 30849.38867 124344.2344 93414.40625 109701.5703 165089.9063 49585.24219 86392.79688 87791.14844 56026.22266 87957.40625 119261.5469 125319.4922 141423.0938 107930.2656 146374.3125 158016.125 106642.2188 145306.5156 109976.1484 84892.09375 128840.6641 112563.4531 160576.1094 125268.9063 111335.2813 146837.25 N-Acetyl-D-glucosaminate 6407 0 0 14119 0 489374 477520 362145 498502 277620 423194 201507 435720 506931 422505 473409 496663 412543 252788 175093 292444 271315 248660 486099 320521 279050 534066 566139 534704 252838 386321.8125 370263.375 376556.5313 262930.8125 322350.2813 338869.5 1235400.625 460560.8438 337755.0625 622891.75 300377.7188 152729.7813 562523.5 543459.4375 603546.1875 488071.2813 356391.6875 382536.7188 326985.5313 409717.6875 343417.4063 299154.5625 374691.5313 480758.125 699610.8125 714005.4375 510201.7813 670174.9375 UDP-N-acetylmuramate 0 0 0 0 0 0 0 0 0 112788 129983 89563 82090 123919 77988 116469 72749 181842 145395 120082 149236 253933 236611 172655 212584 196752 206433 218479 236253 28579 66142.92188 44336.73047 0 53689.68359 38416.46094 65553.03906 45764.69531 42493.66406 101877.9453 106191.4219 104281.7031 194858.2031 307012 303234.3125 328484.75 153771.9688 116168.9453 90424.54688 131934.5 113148.9297 236478.4844 200815.3281 272764.125 192227.3281 229341.4531 88755.27344 158935.2813 188737.1094 3-Ureidoisobutyrate 0 0 0 0 0 109977 69634 64894 20422 129923 186125 102587 116930 172494 104165 158888 90235 249385 183923 187264 224651 417135 302129 291960 339465 410703 350608 379114 313545 63027 115320.375 93255.88281 41494.82422 83559.76563 107615.7813 127424.3125 112166.0547 72369.5 174062.8906 129099.8203 106777.4609 269256.125 444536.4063 438248.7188 453132.9688 197477.5313 276641.9063 182939.6719 233528.0938 230822 366388.9688 291622.0938 391646.9688 356630.6563 355369.7188 205791.8594 219511.3594 270858.875 Hydroxypropionylcarnitine 0 0 0 0 0 175057 93832 131982 111118 73767 100994 92972 88966 71982 55768 102195 76143 209024 135089 129988 185701 163863 138981 264008 179957 120147 86830 155990 121915 47691 93913.13281 100518.5234 79266.15625 50030.65234 103221.8438 116332.2031 209123.4063 28079.27539 64208.84375 84909.69531 60168.47266 320467.1875 290852.5 289029.375 292036.6875 119560.1719 199119.0156 139445.5781 238953.2031 223793.2188 146591.5781 80402.51563 139370.6719 144346.4375 121370.2266 88497.63281 85582.85938 142319.6719 ZAPA 413746 394655 388719 435639 358530 43138 42804 48846 223259 35232 40227 47753 41762 46202 48546 40123 44458 41655 41543 32636 49054 42094 52234 44069 40313 34254 38787 46721 46679 59941 42643.31641 37720.60938 40807.125 39158.01172 38656.375 55913.57422 44419.07031 149275.2344 40395.64453 42862.88281 54575.58203 47271.73438 38263.82422 53900.51953 39708.46875 36507.76172 41588.35547 44956.76563 42699.76563 52469.97266 39435.56641 39288.27344 35303.28125 46441.64453 48111.95313 37937.42969 43749.53906 42743.88672 ε-aminocaproamide 0 0 0 0 0 67468 37096 35755 18699 68095 118832 64283 73365 91108 53809 85616 50156 212669 170537 164085 158970 441535 498336 279938 320728 556621 416553 500599 388611 33911 82818.03125 48681.20703 24575.17383 53628.35156 68408.95313 67351.60938 74395.63281 47254.41016 110057.2266 98988.26563 72833.3125 236290.5938 451995.8125 423443.8125 497697.9375 181210.2188 196915.4219 113211.4922 186922.2188 155395.4063 282170 196029.6875 310519.6875 234997.4844 308600.75 142178.3281 225317.6094 243490.8281 7-Aminomethyl-7-carbaguanine 0 0 0 0 0 659952 384892 990877 556193 491064 626906 3400865 4514159 481698 452383 9116264 7500684 823260 873407 3983147 3675009 1216173 1000314 2718886 5114883 708233 738119 8295711 6649750 329649 578314.4375 3798384.75 2801310.25 440167.75 666690.875 3589568.75 3774133.5 193077.1406 523619.25 7542352.5 9322168 4048405.5 4435770.5 4372497 4304065.5 3477450.75 1311779.375 779373.5 4688774.5 4403923 814667.875 740727.875 5250805.5 4860114 978441.5 597377.625 6444796 6188278 Valyl-Methionine 183666 96230 86237 102006 99510 203191 150813 174328 107114 161059 244520 147903 193899 248579 140387 235524 184010 262402 229460 275710 288038 387660 362626 380449 355041 479610 537977 489463 448031 161867 197503.6875 119842.7969 95007.57031 143748.5469 157027.5781 211507.5156 186024.9688 122532.3594 312381.1563 185659.0469 227563.5625 285954.625 350144.9375 313636.625 326193.6563 251967.5156 310411.2813 227317.7188 303484.1875 322325.6875 238729.125 278861.8438 427077.7188 312191.6563 496517.0625 277202.875 437396.7813 488973.3125 4-[N-γ-L-glutamyl-)-p-(β-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan 0 0 0 0 0 89436 82797 82167 51593 132794 174026 108417 125118 145168 126385 129694 84865 208698 197958 224059 258221 325129 282338 327218 296230 300135 282684 285073 319858 84497 104104.3828 89907.41406 54114.82813 89430.39844 103465.6328 139089.2813 137245.9219 97981.28906 154283.5156 126668.2891 103095.2422 184618.8281 223476.6719 219279.3281 258073.0625 211536.7969 222858.8438 179744.7969 225137.4219 232241.8281 292387.3438 227290.3281 332038.5 298155.7188 293502.7813 161178.8438 243640.7031 217776.7031 Ile-Lys-Pro 0 0 0 0 0 522218 451985 369256 208157 615943 820709 426492 521133 735608 544392 636324 413375 1198910 909862 1010589 1059014 1628893 1285807 1279939 1377113 1103640 1534211 1315513 1279155 314426 585863.1875 397180.625 240442.8906 378862 537067.3125 484256.25 604209 369555.7813 730815.8125 597651.125 387021.9375 1182977.125 1403099.875 1357465.75 1344859.75 1003749.688 983027.5 743338.9375 969883.375 953584.3125 1180483.625 1241597.25 1301799.625 1273778 1441019 808915.9375 918475 1163503.875 ADP ribose 1'',2''-phosphate 0 0 0 0 0 316221 187618 201807 69441 175331 233646 96062 181482 224171 148264 252670 170455 384243 272762 365737 389762 423249 284838 323203 462919 279257 252362 378304 472649 119718 246555.875 163612.0156 90989.92188 179918.5313 253704.9531 258756.2031 311947.8438 92755.76563 154472.1563 155166.9375 116301.6953 430925.8438 1090121.625 1137898.5 1085996.75 339600.1875 458618.5313 346974 407697.375 384373.4375 284577.2813 227654.7188 350186.5938 320025.7813 356968.1563 310887.9375 251013.7969 354957.6563 Furfural diethyl acetal 0 0 0 0 0 96304 84831 82167 40715 115941 161540 108417 125118 145168 126385 124081 84865 219202 219506 224059 214065 325129 289241 327218 293223 253737 259626 265936 319858 79437 104104.3828 74541.53125 54114.82813 89430.39844 88162.96875 119551.3359 137245.9219 96199.28125 159126.0938 134717.3125 85357.61719 184618.8281 193295.625 203639.0781 207061.1719 201131.3906 222858.8438 179715.5781 225137.4219 204091.8125 292387.3438 257623.3438 332038.5 273170.0313 258532.2656 170337.8594 217521.5156 190954.4219 3-Methylbutanoic acid 6037 0 0 0 0 30867 26043 34302 41597 61459 96066 98791 106183 68346 60945 98113 74677 171517 206626 314181 371779 220706 227677 441880 350675 174975 223430 175368 258547 47087 51055.28516 87154.98438 64515.95703 61143.03906 90136.79688 138994.9063 210994.4219 60166.89844 109081.5938 120711.3906 77970.54688 106788.4297 117035.0703 141341.7031 153640.7344 195225.3594 158121.2813 165874.9219 354421.125 267361.9063 157116.2656 234419.7813 329909.875 330392.9375 145779.0469 129490.4219 198211.8438 174831.625 PS(36:0) 0 0 0 0 0 0 17770 0 0 36674 50323 0 0 30814 25361 29572 24054 83950 70370 91823 106825 109594 111684 96316 107037 86359 130664 129933 102793 0 24469.65625 28544.14844 0 37432.98828 23987.27539 29066.82813 29620.44336 0 62860.35938 62384.49609 26139.48438 114719.7344 187184.1719 189816.7188 188997.8125 71288.73438 71347.40625 65304.6875 96022.53906 72464.4375 86240.23438 98131.64063 103231.9922 109560.9141 103329.4375 69310.55469 81898.73438 80003.59375 Glu-Ile-Pro 15806 8679 10264 10542 8520 12825 0 9622 0 14754 15541 11732 8764 31200 15358 34050 13546 67095 26472 37486 33205 106563 132879 134836 115770 137829 141827 121434 86921 12379 10616.68164 10709.85352 0 13110.81641 15702.17676 13095.93164 10595.40527 26187.36914 55214.41797 41399.57813 21107.30273 54103.58984 59048 68828.21094 66271.88281 41230.5 54867.36328 22134.14648 38505.4375 22729.09961 66707.07031 56629.88281 117339.0313 94109.45313 91030.91406 54044.18359 85684.19531 69290.375 Gamma-Glutamyltyrosine 0 0 0 0 0 154756 127169 103717 100504 222272 275482 256535 205988 276506 249256 337073 182075 529020 457328 501046 514072 672878 623804 785870 611160 543242 824016 736957 716027 144357 203016.5313 184601.3125 117275.7969 85927.8125 196585.0938 160908.5625 251133.7344 209527.8438 333569.8125 315064.25 172136.7969 439962.125 1202377.25 1121833.125 1159980.875 513999.9375 448580.8125 329726.375 569301.9375 444831.0313 480157.625 524394.375 630565.1875 702913.25 570854.3125 401115.1875 516888.3438 555698.4375 L-Glutamate 5-semialdehyde 0 0 0 0 0 90974 57311 65595 37008 40374 55500 42091 45867 64200 35178 56243 33671 68593 55466 82888 90295 80968 62883 55039 97811 75331 49086 62068 103461 30387 45536.74219 32550.71094 17795.70313 78902.72656 106858.8047 99868.89063 103339.6797 35490.16016 59310.60547 54038.76172 68826.125 67802.07031 64323.46484 62546.00391 61261.53125 78972.10156 130287.2266 93532.24219 108078.75 113561.3984 96713.40625 82293.40625 92490.34375 83031.13281 78423.35938 60582.77344 52925.59766 66764.75781 Glycerophosphoglycerol 8665 0 0 0 0 27268 14239 22824 0 76752 103445 90044 62661 92226 66318 77833 48472 265047 286747 332470 343805 371987 351444 394603 308014 188998 317075 188732 142297 56050 78079.1875 71146.61719 53420.91406 73648.875 109187.5938 162061.6094 187169.75 86142.70313 98315.74219 86645.27344 61078.33984 248614.8438 268743.25 287207.1875 278152.6563 146034.1719 187549.7031 147277.5313 293536.375 189325.6875 152868.7656 143159.3281 177009.5625 176362.1875 161923.3438 99555.25781 124438.7188 92058.40625 1-Methyl-1,3-cyclohexadiene 0 0 0 0 0 1883764 988235 1087481 528521 497920 786373 187718 672163 597325 321773 893956 446726 765121 460058 534815 889702 1068903 600158 606699 862757 860360 599490 1103607 1584124 366846 1096860.25 567477.9375 253756.0469 667514.9375 1085078.625 1186368.125 1376407.75 278860.6875 364892.8125 518151.6563 257718.4063 890616.125 1172677.875 1166913.75 1202908.625 976845.1875 1110515.5 864267.125 877309.125 1313809.125 1041003.813 557363.1875 734441.4375 709628.625 1192370 766604.375 606798.0625 1167000.25 meso-2,6-Diaminoheptanedioate 0 0 0 0 0 41271 22130 87801 88994 192620 211313 285049 294323 223969 149522 370358 177605 560010 593416 947574 1509476 717250 827861 1515021 1237670 575604 592845 566982 819244 112823 147760.25 177387.0938 163867.5625 198690.7188 261648.5625 421800.6875 717160.625 137349.125 307277.7813 309071.0938 274142.3438 107505.1641 365748.1875 380315.1563 468530.8125 638232.9375 453329.8438 620796.75 1011850.875 1117514.25 473214.625 718454.625 948034.3125 1123513 364462.7813 349576.4375 547288.5625 512074.0938 Thr-Arg 10513 0 0 0 0 4995050 3944240 4584625 2704139 4109863 5778332 3482295 5537973 4930948 3403153 5802738 4002908 6844893 5291623 9468874 11372979 9440823 8110772 8269412 11531430 6517961 3490298 7342887 10211229 3140637 5769417 3838743 2398136.5 3489021 5104502.5 6748604 5770845.5 572586.9375 2972764 4570227 3121782.25 8132962.5 6106491.5 7040267 7423773.5 7535492.5 9322449 7861126 13112456 10789422 8459741 7664217.5 10680130 11044862 8663547 5035864.5 5150616.5 7349108.5 alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 10167 11037 0 6578 0 242894 154046 168646 124542 97552 163009 53719 147608 171477 101337 176267 139319 84227 79581 49151 93152 145526 46937 112303 114610 105291 119855 204913 231490 92837 197052.0313 108951.1953 81249.46094 87480.0625 123655.0391 126680.7734 283883.5625 108648.9219 124649.4766 174499.5938 97225.71094 105998.0781 164863.0781 191563.4063 190201.0313 161752.0625 145807.3594 118014.9063 89658.61719 141001.1875 142879.5469 86071.24219 95508.95313 131801.5938 329493.5313 242325.9844 228662.25 284826.875 delta1-Piperideine-2-carboxylate 149161 68417 72718 94326 90954 66209 124745 74208 129904 107902 87035 140847 114243 92559 147515 96323 135449 129082 117753 117068 139813 68775 113177 113648 106107 82296 136220 116582 104991 84642 67990.95313 127410.0391 124423.5938 82281.48438 85129.67969 99317.34375 133881.25 89174.53125 75837.72656 139934.7656 83758.10938 23545.69531 188262.5938 196881.1563 194034.6094 157419.6563 104786.2656 108355.2109 132752.6563 127436.1563 71754.17188 125013.7656 126822.25 119113.2969 86859.75 93432.91406 87901.03125 115211.9375 N-Decanoylglycine 0 0 0 0 0 16259 15291 16014 0 32749 44207 17036 32483 37858 16970 39464 20514 56782 46495 53292 64085 116256 88059 65511 83687 99661 111010 103566 76172 10852 25393.30469 18541.77148 15982.93652 18007.70117 30797.51367 19782.43945 36070.51563 13607.85645 38573.15234 37597.17578 33643.20313 138106.5781 198122.125 190976.6406 194211.4531 54386.78906 62246.38281 51181.89844 49983.64063 61335.21094 80360.66406 67559.74219 84004.15625 103365.375 105305.6719 46443.9375 66695.5625 87363.875 Asp-Arg 0 0 0 0 0 144277 50604 167316 25048 234523 476127 231537 325216 229595 118807 437651 105010 346932 440375 555851 509371 1599314 1541364 987253 1289169 1231493 807558 993067 880500 132403 281570.875 139152.6719 87974.09375 177233.2813 326405.5625 344023.75 230252.7344 108951.6953 665899.125 170460.2031 324138.5 564803.375 619001.5 620407.4375 667154 565497.0625 584251.875 407922.7188 547020.375 635128.4375 1103620.375 823545.8125 978959.0625 867884.3125 821107.8125 470016.5938 645364.5 679942.625 Cys-Gly 6282 7729 0 0 0 75431 50906 63158 26360 106885 135648 81406 121620 160073 88854 103347 76339 61980 149825 189794 139754 272539 264447 244147 248879 172646 137408 112510 228538 61968 78410.90625 66481.92969 45416.06641 63845.73828 77942.95313 76216.95313 94440.50781 73573.17969 76104.53125 66366.94531 54047.53906 214362.7031 203723.8594 195300.6094 189436.3438 133684.7031 141588.7656 120349.6719 170749.1875 99167.22656 171181.4219 219947.6406 162024.7344 142021.2656 248208.1094 174593.625 237220.9531 196259.3594 Val-Pro-Pro 55318 21450 15920 23523 19523 26318 32158 26159 17227 64744 79626 65765 38834 74351 73248 103275 68280 159886 119150 154432 158981 259998 231022 235920 240175 277367 371048 288355 248822 52328 32518.64258 45328.625 30018.2832 57975.46094 47275.91016 58829.62109 60458.02734 72069.17969 96971.74219 101283.3281 63282.55469 215413.75 320432.4688 308687.75 319794.125 152322.9219 128389.3125 87164.73438 134759.6719 96144.70313 149062.1875 154530.0313 230969.3906 205029.7031 210672.4844 118624.9141 177096.1719 181884.2344 N-Succinyl-L-glutamate 32946 19615 21099 23511 19568 592297 623297 459564 581680 120852 155697 80924 142693 154420 184224 145704 124098 68361 58062 56550 69322 77717 73794 47875 87925 81925 100605 99520 81857 139702 182934.3125 183110.4531 210813.6563 205537.7656 229945.1719 285149.9688 509953.9688 83347.85156 97095.05469 136322.5781 94965.19531 185958 333634.4688 337842.875 335650.6875 196698.0781 117347.0469 78525.65625 57712.85938 80937.29688 70517.14063 69025.78125 131548.8125 110489.9844 120423.5938 138801.7969 91344.82813 106001.625 Glu-Pro-Thr 12513 12215 10112 10185 10956 36624 33028 33552 21020 40201 52278 34616 37303 38956 42771 40538 31584 75615 61359 62374 81442 86756 90874 100314 76684 64785 104835 76713 85196 25154 35269.11719 24681.72461 34416.625 35951.42969 39594.85547 53854.35547 66804.92188 25432.5625 52329.50781 40538.71484 29697.91016 103235.5469 96295.90625 98902.28906 109085.0938 54129.55078 60337.05078 37374.08203 68196.67969 57554 78511.4375 70638.41406 51501.51563 100704.6719 73895.72656 42898.30859 59087.55469 66395.69531 Glu-Pro-Pro 143914 127224 158800 157093 147334 150284 153355 155473 137093 133929 141742 119443 139347 126021 118813 115930 134325 129006 127383 153556 149722 111248 155053 142805 126090 147511 136080 141252 145625 160569 107437.7344 133507.4063 112647.8125 117389.6484 138475.1563 119926.2109 135228.6094 133191.4219 129812.0547 137371.3125 140239.7656 156057.8438 145426.2656 142934.2188 149292.4844 126302.2031 141172.3125 135078.8125 176934.75 154703.2188 136582.5313 138168.0625 154762.3906 156805.5 131157.2656 138834.875 141735.875 145474.3281 Acetyl-CoA 0 0 0 0 0 2504889 1151551 1424282 752582 1138570 1741226 871736 1480893 1538029 1052152 1771356 1143493 2657570 1979042 2204325 2483537 2223158 1455345 2724148 2271628 1488698 1487162 2065216 2465678 1034734 2032981.875 1284149.375 1007522.875 1070500.625 1674007.875 1839284.125 1730219.5 734632.6875 947486.0625 1310220.75 816093.3125 2702125.25 2634454.5 2681102.75 2943958.25 2350973.75 3327383.5 2390584.75 3229322.25 3337058.25 2227544.5 1707230 2029960.25 2311944.75 2699493 1899881.375 1701908.875 2472654.5 CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0]) 0 0 0 0 0 739566 563170 438170 324161 247324 489189 157190 375125 414191 240992 393927 264500 466087 299640 434015 527201 560114 371125 438231 490388 442709 440873 545879 848808 210673 512266.7188 366987.3438 223570.0625 308864.2813 453345.6563 517925.6563 826559 166910.4531 245288.1719 398384.2188 197550.7813 689714.5 1936746.75 1969219.875 1985525.125 597435.875 563803.125 490965.8125 514862.625 688546.625 510996.375 350849.0938 470317.0313 475026.8125 658968 484530.2813 443064.0313 704135.4375 Ala-Ala-Cys-Pro 0 0 0 0 0 282864 196551 221811 221270 233397 519609 177957 347911 429588 279184 663893 429240 1093880 546456 821559 1115020 952283 815850 1359451 1332123 544685 934585 1042540 1327070 201801 266787.4063 396072.7813 245967.375 167533.875 354458.8438 323127 700547.8125 195830.8906 388925.4688 505619.2813 247878.4688 2873410.75 1769212.875 2116969.75 2403814.5 1087928 801127.0625 619314.9375 927884.5 979743.875 621779.75 614335.125 831892.9375 926328.5 801244.875 528961.375 677225.125 985343.5 2-Ethylhexyl phthalate 0 0 0 0 0 59983 35799 39548 32296 11546 13648 80231 66485 26123 21919 150287 148433 32412 36472 56598 63675 41844 44165 88568 96198 66700 94398 241140 203619 13884 36738.23828 46599.28516 41938.1875 17018.09961 31077.82813 65455.61719 90552.91406 19780.85742 25946.49609 171548.4063 219911.5781 83230.82031 81261.8125 77393.55469 78107.99219 78793.47656 51031.10938 45128.04297 90212.80469 95101.625 62670.27734 43925.00391 112989.0625 126005.6953 113005.6484 51467.21094 214996.0625 200592.125 Ile-Pro-Thr 0 0 0 0 0 430787 230174 224286 126005 202674 248941 108512 239983 291084 159885 270522 169376 313014 207444 323162 423364 294096 228375 222592 336327 231120 188451 350831 335250 157271 283783.0313 214701.8438 136971.6406 178961.0625 215197.9219 270442.5938 276228.1875 128244.9844 117790.2266 197510.8125 115077.5234 158474.5 403603.9688 412716.5625 474747.2813 284002.2813 513215.5938 364216.6563 480655.0938 487139.1563 296446.5 237883.1094 344285.4063 277115.625 405252.9688 289941 240470.2656 345100.3438 Ile-Ile-Pro-Val 0 0 0 0 0 23339 14239 0 0 76829 85253 67000 62774 72725 60574 60535 47775 265047 252829 263591 223877 313097 248599 306010 238451 154654 227149 154937 126086 46571 71648.96875 47482.73828 31162.5293 73648.875 93935.29688 131948.1875 139211.0938 74735.57031 87100.17969 75554.8125 61078.33984 216754.875 257465.6875 216266.1406 207018.6406 132879.3281 169890.7969 127277.5391 257126.9531 151778.7656 109601.3672 131119.1094 141838.2656 127926.6172 127146.25 80123.10156 106029.2891 92058.40625 3-Hydroxyhexobarbital 32946 19615 21099 23511 19568 592297 566079 560468 545788 110019 158521 74994 144031 160622 184224 138535 141326 68361 58062 56550 69322 77717 73794 47875 87925 81925 97001 86229 96759 161813 173338.7656 191183.8594 191201.4063 205537.7656 249336.3438 285149.9688 509953.9688 82223.25 103429.8047 147760.3438 89020.89063 185958 333634.4688 337842.875 335650.6875 197485.8281 117347.0469 81260.71875 57712.85938 80937.29688 70517.14063 74363.21094 131548.8125 110489.9844 120423.5938 138801.7969 102239.2813 107829.0859 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 0 0 0 0 0 49312 52133 54610 16889 86925 73106 52103 76944 65142 59515 76767 68061 106742 102989 103047 120336 118662 108991 81850 113313 101862 104434 131257 97158 64934 71493.53906 72008.92188 47840.10547 78057.03125 88198.67188 88070.40625 68595.86719 27290.17383 84942.77344 73122.0625 89298.75 126771.1172 182426.7656 207762.9688 217815.0625 91794.55469 121270.7734 89541.42969 88246.14844 97507.39063 100288.4531 92955.96875 101954.6719 98742.24219 110264.8125 81395.58594 98310.15625 77048.60156 Gln-Pro 0 0 0 0 0 88155 47753 79907 72577 32415 75435 16524 54195 61087 46976 98493 62018 134804 124156 73899 78786 97884 80005 141442 124266 78922 95301 138025 185599 19082 72768.99219 56751.10156 39031.50391 29838.53125 56056.26953 102215.4219 147424.9531 0 60678.69922 54744.46484 48938.33594 115198.1484 76720.84375 73738.47656 79425.13281 103968.6406 67369.4375 46391.36328 62666.55078 51925.40234 87210.13281 59428.6875 116456.3203 106698.5625 134319.4688 88449.82031 148097.7031 124426.8359 [ST Oxo(3:0)] 3-Oxochola-1,4,6-trien-24-oic Acid 0 0 0 0 0 131169 119172 86324 59300 105784 165365 137471 178373 147191 106907 97945 93623 129560 96777 104343 107283 108349 108064 135444 152725 120437 154566 151449 105731 75200 118280.9688 91882.48438 92381.22656 72445.70313 65841.57031 43019.03125 105233.5781 97762.34375 113440.3672 146573.7344 96733.21094 141742.2813 191250.8125 137963.8438 188211.6719 165471.1094 93411.98438 112103.3984 106821.5547 101526.4766 96956.13281 106395.0078 120364.4531 156860.9844 164726.9219 126596.5859 107114.8828 134749.4688 Met-Val 13479 16164 0 15655 13406 67117 82520 63592 51438 82203 101701 151129 105575 67180 99188 106899 95772 180256 156889 617438 358647 213994 202617 317154 247316 148280 140350 159706 174793 107551 80099.59375 102258.8047 76584.25781 91379.24219 91181.6875 200057.3125 303525.25 80318.02344 123534.7031 94653.47656 111802.9609 97555.10938 132387.0156 124647.5234 127727.1484 153821.3125 189379.2188 150546.9531 296663.0313 271357.5625 137248.8906 185934.2969 258146.1094 202007.8125 133443.6719 107851.7422 168372.6094 145780.125 gamma-Glutamyl-Se-methylselenocysteine 0 0 0 0 0 0 0 0 0 0 37764 0 16509 28403 27122 37008 16768 55074 26724 35570 23247 71473 92529 78387 87244 66538 117754 79355 76849 0 0 11720.21387 0 0 0 26102.35352 17526.5332 0 41289.09375 27605.26172 15188.03613 0 148823.2344 118658.1563 141773.0469 56255.21094 29681.55859 0 39515.87891 26511.54297 62490.14453 54736.85938 64031.63281 74334.86719 85323.875 49970.87891 55387.00781 54377.55469 Ile-Met-Ser 88434 53215 57459 57043 52253 266088 267151 242158 258723 227860 225868 169769 268330 203130 245112 259510 261851 281948 248810 281738 224182 179957 193677 171594 183491 179268 204992 192010 187583 219007 230763.8125 179072.8906 207901.125 289834.2188 351426.875 352521 506289.6875 192157.3438 303548.7188 227626.7188 276362.3438 221219.8906 287453.0938 292929.3438 312639.0938 252670.1406 335551.6875 223419.6406 206848.0156 230421.8125 227107.3594 216986.4063 219787.2656 245026.6094 234128.3438 206006.0313 224071.3281 213960.6094 Montecristin 15365 0 0 0 0 79728 55355 39553 29338 82286 127794 50252 78519 103212 92119 104654 72891 178301 117953 185175 184494 236022 216626 230528 231391 166722 280017 229832 151218 30641 85748.58594 87749.54688 57066.96875 66038.22656 98493.63281 89119.26563 106894.2344 63583.94141 115056.4375 121512.6875 78886.65625 197775.2813 289188.25 274348.5625 283573.1875 184748.4844 167774.625 116548.7969 198024.5313 166161.4688 161729.5313 170784.8594 312073.0625 228458.1875 241677.2344 147938.8438 163986.9375 195793.0313 Cohibin C 0 0 0 0 0 19682 0 0 0 50587 42104 27134 35480 59215 21166 55757 27223 73692 68445 83081 160848 168598 158703 116412 140524 78501 79926 79622 76347 0 19789.73828 30336.33984 0 23266.18359 34181.64844 63331.16797 71086.66406 0 32706.67969 23813.0293 0 65638.98438 117308.4063 96090.70313 115811.0781 54714.63672 110268.3125 60025.22266 147059.0469 116772.5469 92842.125 122844.5313 189603.6875 125650.7891 95178.95313 60506.48047 70038.01563 80498.67188 Maculosin 0 0 0 0 0 163355 139809 147918 95381 48446 85032 0 39913 103796 50517 100314 73684 88826 60268 74425 134589 94065 75976 88781 89013 54443 61761 80899 98775 71295 96112.97656 77582.26563 29199.85352 81177.61719 123244.6094 107405.4141 156719.5625 55785.11328 84294.97656 98236.39844 81005.71094 76175.28125 98275.625 96632.77344 82477.73438 86727.92969 116061.9219 98950.83594 103019.8984 131139.6406 85490.67188 40321.38672 99490.75781 88815.24219 113295.4297 84333.48438 90835.05469 99759.33594 Daminozide 9323 0 0 10853 0 0 0 18355 0 72868 63634 54061 54610 106554 48946 77880 111734 0 0 0 0 47393 106741 105843 114344 64951 138972 100710 102973 0 20701.04883 0 0 0 18792.68359 0 0 93752.76563 130241.5469 158971.5156 78264.95313 51032.78516 61431.17578 57628 46066.47656 52965.73828 0 0 0 34645.13281 69332.92969 135836.25 148290.8594 192193.6563 139348.25 198008.5 153997.4844 114485.8984 Ala-Cys-Arg-His 0 0 0 0 0 25463 12976 19657 0 36667 58594 38572 30938 38098 31351 51746 27776 44412 47114 58647 56329 101022 102041 71458 91378 94495 87602 103746 85143 20854 29978.94336 23244.22461 7154.821777 23528.9668 25574.12305 40582.5625 24341.27148 21596.27344 65312.48047 47422.80469 32186.91797 43613.84375 54502.15625 62752.32422 59932.04297 52664.52344 50967.04688 44265.54297 73068.01563 58076.46875 85649.19531 76828.83594 110174.4531 70029.79688 77432.39844 65324.25781 74607.24219 69279.44531 1-Hydroxypyrene 0 0 0 0 0 2406176 792605 1441473 449946 1138570 1741226 871736 1529581 1538029 1052152 1908738 1143493 1458521 1059815 1090177 1894859 2049409 1072862 1409681 2271628 1464664 892034 1986326 2805509 694361 2107060.5 923600 482587.0938 693476.125 1404060 1653260.125 2375094.75 734632.6875 854110.875 898878.125 1003388.938 2702125.25 2581742 2681102.75 2943958.25 2350973.75 2829715.75 1792086.75 1886821.75 2850101.75 2362486.75 1241750 1639130.625 2311944.75 2699493 1772278.375 1501828.25 2503408.25 Ile-Ala-Pro 4780 0 0 0 0 53006 246212 89539 105749 186243 109218 180541 209198 126245 201197 138429 45782 273778 231963 139739 173989 150989 137840 337281 202813 222759 46377 296202 258491 102365 104900.7344 299506.4063 540924.8125 251904.2813 89763.92188 50425.85547 347929.0313 149077.3906 101083.3125 258556.875 196666.6719 180395.3594 302240.2813 249204.0625 259259.9375 307851.25 22185.69531 379838.4688 350118.7813 138139.3438 110079.9297 408530.1875 383101.2188 170329.5313 258718 338962.125 122701.4922 280732.8438 indole-3-acetyl-valine 0 0 0 0 0 25113 19585 19346 18882 26036 43029 30911 41501 35683 31181 39443 29254 66981 82195 45883 56711 102876 111852 46500 92153 82494 103746 107560 93255 17395 28398.98633 24312.87305 0 18776.1543 30560.96875 29523.87305 40503.89844 21731.86719 38483.67578 54892.32813 53374.45703 94744.5 116390.5625 115148.2813 136149.5156 73758.04688 51850.17578 33444.07813 76617.9375 59716.51563 53128.9375 74227.83594 92645.30469 86224.82813 118681.6172 62901.42969 81046.79688 70738.4375 [PC(6:2)] 1-hexyl-sn-glycero-3-phosphocholine 8056 39832 18999 33306 39056 107515 109673 87637 107243 249033 356215 217465 292328 227786 185347 320309 247946 579387 488252 595687 672213 570496 580758 880685 766542 589027 554509 640028 693454 102766 108096.7578 193229.0938 153277.4219 235987.5156 264733.5313 360248.4688 565281.6875 195879.5938 319843.5625 234793.8594 262306.5 199032.7656 444305.5 448042.2813 639065.6875 648276.875 399209.4063 436282.7188 583718.5 684349.0625 417723.1875 637309.4375 747691 704479.6875 367667.1875 389663.6875 503683.625 606272.0625 alpha,beta-Dihydroxyethyl-TPP 88434 53215 57459 57043 52253 266088 267151 268493 258723 248882 297861 169769 353432 203130 245112 259510 261851 281948 279832 302133 285453 179957 222430 219314 196212 179268 204992 192010 187583 219007 230763.8125 203242.8438 213843.9063 367240.125 397235.6875 428784.25 448406.375 203243.7344 333132.75 252420.0781 326273.2813 216022.1094 333596.9063 307076.75 287347.9375 280047.0938 335551.6875 271048.1563 267648.3438 261468.9688 227107.3594 216986.4063 219787.2656 245026.6094 234128.3438 206006.0313 224071.3281 213960.6094 Cys-Lys-Gly-His 0 0 0 0 0 195708 446981 295368 423045 344515 360327 475120 380634 371908 471396 410586 527398 508867 476101 470701 460909 288712 399080 445270 361911 286489 540844 402067 363779 384821 312139.4375 489898 588987.5 360856.125 403833.5313 419471.375 373287.125 312137.7188 320902.3438 475158.8438 299515.1563 235865.9688 916844.4375 987818.5 941158.375 415986.125 456661.6875 408931.3125 565924.3125 438179.7813 283909.0938 381625.625 400097.6563 484051.7813 337680.25 379332.1875 415421.6563 441680.9688 N-ethylsuccinimide 0 0 0 0 0 112571 156243 148134 135606 121954 174010 237237 205439 145922 132206 125777 107406 363998 384356 371702 270109 207783 278095 347483 325990 217061 405771 273534 274759 138241 109208.7734 187403.5156 113862.6172 153024.9063 143715.125 162733.1094 344511.8125 212347.7188 165800.3125 282864.75 114903.0703 228149.7344 259534.7813 240763.5938 275144.4063 234932.2813 218211.875 285994.1875 235272.75 247474.6563 197912.3125 265380.4375 259057.0469 280672.0938 155574.8281 166794.0938 189676.7656 171397.5938 Stigmatellin Y 0 0 0 0 0 22926 25387 22547 0 50343 81961 27704 51315 48082 29964 59599 24455 159444 98848 132964 112607 183117 134072 154771 150930 98626 153119 127032 119056 18114 43906.91016 25912.80664 10209.88086 31938.27344 44900.77344 54087.17578 45933.53125 23551.08594 54155.75 74857.83594 36204 163653.6094 309832.9063 346996.25 347189.9063 108852.7109 139321.7031 79970.17969 124229.7266 115651.4297 119681.8203 98682.64063 174718.7813 137450.5625 134996.875 54456.07813 96248.67969 110942.5859 Ala-Val-Gly-His 0 0 0 0 0 0 1059628 95645 3645329 1796681 969808 5926215 1122506 2454781 4473492 763899 5711320 3079183 2520158 2013215 1997266 88955 1496280 4462496 883616 509159 5203373 1599405 795611 833563 166400.6875 2334923 5768561.5 514731.9063 231214.0156 285201.6875 1689700.75 3681431.25 487531.8125 2581757.5 282467.2813 1298720 2464583.5 2404677 2597303.75 1688914.25 526235.125 1111345.625 2699393.25 780376.375 179863.0313 1277718.125 1696089 3345564.5 541956.375 1078780.5 640857.6875 763091.1875 Lithocholate3-O-glucuronide 0 0 0 0 0 141594 98643 157416 102027 84418 110204 63250 52324 62690 51386 58770 23570 720536 543074 655071 659136 692444 640454 490634 468220 325537 375365 248271 235310 57375 86537.25 68991.67188 54673.91406 147053.9688 238397.1563 223932.3906 222368.5469 58048.5625 89488.24219 79982.60156 70820.64844 551818.75 981454.125 1061600.625 937201 292445.1875 618681.75 412320.0938 607635.125 427137.1563 292960.375 260064.1563 349293.375 314957.7188 178357.1719 79740.28906 109690.2266 144409.3594 Balofloxacin 0 0 0 0 0 52559 25461 60829 21863 74693 78043 112401 125535 95407 87758 158764 92065 147332 141050 195411 181672 412885 428190 561094 464015 446959 406291 559246 449092 25118 34409.90234 74745.25781 36309.69141 26740.16602 52880.56641 82164.85938 96747.57031 75007.97656 132402.9375 207770.5781 161889.7031 217488.5 233086.875 267529.625 227686.3438 242848.8906 126224.0781 99510.75781 182354.0781 160166.625 270997.9688 258009.5469 525811.5 486644.7188 276574.9688 183915.3125 312966.9688 318165.5625 Myxochlin B 16430 14153 13759 14619 16960 34038 47082 33627 43554 33578 41785 33085 48359 39515 41917 39246 48645 45621 52308 55248 58445 22744 47430 64926 70037 53879 122951 72347 75542 22649 26523.29688 37763.60938 28303.3457 28519.34375 26118.61133 37482.66016 54312.79688 23787.03711 30188.79492 68692.35156 23268.80664 42407.64844 73419.01563 78406.07031 63943.94141 57878.38672 38093.77734 47294.99609 63504.25391 47830.71875 44126.98047 55414.53516 58412.53516 89873.39063 52774.82813 59191.46094 74461.6875 54692.89453 5-Oxo-1,2-campholide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133647 165476 70848 0 237381 152038 159594 164018 0 275762 138812 194974 0 0 0 0 0 0 0 0 0 0 82569.71875 0 0 335135.9375 273649.5625 375287.6563 0 57560.48438 0 48234.35938 99906.89063 162577.2813 103022.0078 157622.4063 169340.8281 154068.8906 0 149694.25 165461.0625 threo-Syringoylglycerol 0 0 0 0 0 12417 0 19979 0 12085 31010 20019 17561 46419 24071 34458 13520 70920 59466 54540 80648 66689 111845 113495 83176 97919 102825 108554 95905 0 17738.9082 0 0 0 12658.91699 12766.90527 15661.40723 18484.84375 46727.17578 47572.33594 15613.93848 75644.35938 122372.7031 125295.8516 114399.6953 54548.08594 48910.67969 39805.71484 48523.12891 55701.09375 62276.07031 62095.75391 103048.5078 77531.45313 85044.53125 45571.44531 61243.41797 63658.33203 9-methylthiononylhydroximate 0 0 0 0 0 110064 168363 148134 163793 151025 201881 237237 207349 171431 145453 127648 128236 363998 384356 354697 270109 207783 279841 315542 302901 217061 405771 254465 274759 128870 136313.8125 190416.7969 156782 186996.1563 160829.7031 164190.1563 417623.5625 212347.7188 165800.3125 282864.75 96759.82031 224108.9688 216719.0625 240763.5938 275144.4063 213180.6406 247954.2813 228667.2188 300149.7813 283521.125 197912.3125 288298.3125 277882.4063 303840.5625 155574.8281 166794.0938 189676.7656 171397.5938 CoA 21997 19038 17268 15966 21583 65427 62906 47704 59964 61590 86119 40998 74787 66013 59873 81893 65406 76512 64681 75730 75258 100044 81296 86707 83354 96506 94627 109253 118821 62798 68930.79688 60094.85938 74922.51563 70707.50781 75644.15625 64825.54688 86375.71875 41763.58203 70505.05469 90806.46094 61704.10547 84968.05469 107473.4922 107240.375 107482.9141 91973.54688 71361.45313 65424.92188 78623.95313 71747.14063 93633.61719 87914.14844 92732.39844 79976.59375 104699.6406 78909.21875 75245.36719 88554.1875 gamma-L-Glutamyl-L-cysteine 0 0 0 0 0 0 0 0 0 0 0 0 0 10239 0 22884 0 0 0 0 0 44970 21687 20307 39020 29906 66481 45383 53426 0 0 0 0 0 0 0 0 0 0 0 0 78927.4375 155560.0938 144941.0625 146092.9063 24208.36523 0 0 0 0 12790.52734 0 16279.16602 0 37814.46094 0 17543.44531 48225.02734 3,6-Dideoxy-L-galactose 0 0 0 0 0 20831 16436 18121 0 53718 85316 62011 54584 65329 40018 58374 22377 147569 118741 181380 154751 247726 218227 191223 214008 234028 213147 214838 166316 28774 41216.85156 27129.83398 16453.44531 58398.36328 59313.75 89043.64063 66292.99219 41048.57422 91092.5625 61742.66016 60188.16016 160533.5469 212405.3438 203342.2188 198293.8906 126459.8516 149803.375 110077.5313 195054.0625 150339.5313 218676.2813 203146.1875 231122.3906 177630.3125 136277.875 77004.4375 139335.5469 128691.9922 N-Acetyl-L-phenylalanine 0 0 0 0 0 0 21876 19034 16356 60323 132902 62462 114792 69317 107947 89198 64911 133560 124698 127147 155040 133291 139434 188276 220412 139320 215845 177004 200524 68302 63235.91016 71859.41406 62843.44922 56279.79297 52123.43359 70890.76563 96978.34375 31135.6582 101054.4531 140986.4219 122878.7813 90946.74219 162663.7188 205963.3125 187590.7344 149278.6719 151007.9844 90327.98438 142943.7969 122769.6406 158530.4531 157200.4219 206833.3906 183495.875 157184.7969 141383.8906 210023.0938 157865.8594 Orotate(Fragment) 0 0 0 0 0 22926 25387 22547 0 50343 81961 27704 51315 48082 29964 59599 24455 145732 91414 132964 96842 183117 134072 154771 150930 96888 153119 127032 119056 18114 43906.91016 25912.80664 10782.13672 31938.27344 44900.77344 54087.17578 45933.53125 23551.08594 54155.75 74857.83594 36204 243920.9375 331004.125 371391.8438 372197.2813 96222.75781 107567.7656 79970.17969 113414.3594 60519.98438 61043.57031 90250.1875 130705.0313 137450.5625 134996.875 54456.07813 96248.67969 110942.5859 Asp-Cys-Cys-Ser 49365 43376 43757 44915 43653 39854 44700 50558 44662 35250 68672 58610 71930 73168 60143 39467 60856 103022 94064 133345 105773 148418 116957 160822 132066 105319 156180 109072 106310 48410 43249.53516 56092.91797 48654.70313 88737.32031 95799.92188 114350.3984 112811.8828 59613.29297 66650.91406 74001.04688 51201.12109 213111.6719 203895.0625 176259.5156 201917.1875 121496.0078 103239.4766 91419.09375 139343.0781 120493.2891 96263.89844 113581.4844 146182.375 121984.5 98267.94531 65639.16406 72372.85938 92259.84375 Leucyl-Hydroxyproline 0 0 0 0 0 18611 13222 15118 0 43197 48238 19873 19374 32108 24682 41238 24637 60253 61697 47204 30720 75010 51369 35486 64417 66350 72534 94748 72915 20231 24095.31055 35706.22266 14812.82813 23662.75 38204.07813 43037.84375 12425.08789 15555.01465 38441.57031 45830.29688 34670.45703 65044.08984 102013.1641 117139.5859 55159.88281 52128.53125 64501.60156 52087.34375 51024.93359 21784.07813 67907.82031 50042.51953 67691.66406 53701.76563 87991.17969 58587.05078 63673.16797 65352.35547 GDP 13136 0 0 12601 11921 65074 26417 30707 37431 31711 25889 21031 28205 36579 28445 50182 69849 39329 0 32689 29202 29392 22760 31006 38655 30787 32945 59230 64710 21502 67436.21094 25482.73633 27103.18359 20853.52539 49741.26172 34942.54297 120844.5703 25191.81055 26691.19141 55984.54688 22491.91992 18921.75391 73820.11719 102556 107019.7422 39884.23047 44904.39453 33564.16016 0 34515.85547 33057.02734 27913.17383 24129.60742 0 70944.92969 48853.42578 56028.53906 60776.57031 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6- diaminopimelate 10479 4024 8510 4311 0 10030 0 8495 0 43815 31014 29104 39396 30885 26739 46073 15568 118878 89834 117489 105682 262283 210409 40204 168080 224065 97043 122042 149743 35157 36328.91016 32643.29492 9593.928711 54418.45703 71600.52344 95048.21094 76918.72656 11751.64551 68960.1875 43086.86719 14802.40234 72220.33594 69474 53247.86328 49161.19531 55327.76563 208240.1406 122938.7422 107342.0469 189177.625 251156.8438 166109.7344 146988.8438 96850.42188 100894.0859 46305.61328 99341.75 81269.45313 alpha-D-Galactosyl-N-acetyllactosamine 0 0 0 0 0 416429 219257 258334 187464 60897 158465 29191 111986 97492 47925 157536 97493 321174 97669 134914 241107 253287 151771 231354 183263 219800 171313 190748 363629 89865 216127.7344 155274.75 83298.92188 142838.3906 259268.7813 335287.5313 349788.6875 0 62048.37891 98208 41458.81641 0 365969.625 332541.9375 393471.875 194454.4688 235103.25 159449.6875 215530.8906 259866.0313 177606.5 92740.83594 155128.4688 164923.3906 220494.0313 82839.73438 124753.6172 187906.3906 Phe-Gly-Pro-Pro 0 0 0 0 0 119656 69408 84224 46095 111460 100869 100028 99423 99356 76889 108838 72725 213387 176446 221376 288137 205954 213516 230993 287323 137595 118376 223365 208446 42156 83925.55469 75458.36719 46227.86328 60656.15625 108482.8516 124763.2656 137602.5469 28816.43945 56377.71094 98168.53906 71376.58594 164679.7969 359150.0938 341989.4688 353431.5 185459.7344 282379.9375 207318.4531 361189.7813 331261.5313 169971.1094 164654.6875 295027.3438 243002.5938 141684.8438 102062.5859 84029.82031 164156.3594 CTP 0 0 0 0 0 233799 104214 128744 64338 172958 236192 135252 202717 176657 139516 228684 160072 308140 222204 322342 362552 345316 310434 333930 437128 220829 189236 314325 342806 113145 220316.9063 147377.3125 84455.76563 134339.5 155762.875 227695.4063 201504.0313 68945.5 93404.95313 146906.875 104760.7266 281885.0938 499069.75 482418.8125 553844.1875 278682.5 367226.1563 323564.1563 461119.625 441092.5625 372689.6875 326428 370667.5 402595.2813 288256.6875 211229.5313 195022.2344 257186.9219 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine 0 0 0 0 0 22109 0 31994 0 50424 93437 38482 68691 39869 13517 85917 16516 73409 76190 86185 101561 295787 252117 146127 238240 270110 123571 171617 176121 13593 67253.59375 32442.0918 0 31537.38477 59984.64844 69923.32031 39793.31641 18865.29688 143728.9844 20469.44922 67061.72656 113597.6406 118912.125 115623.7109 124146.9531 97226.85156 109300.6406 67031.28125 75522.10938 102258.8203 212326.4375 120096.3203 131994.2031 128611.4844 153924.7813 85281.57031 154757.1094 126334.8594 GTP 0 0 0 0 0 423993 194372 346897 135968 316586 545302 241921 390507 410282 266962 462570 305950 605131 402485 748537 775956 923704 575945 591833 917927 438164 434645 856490 736942 202459 468024.625 278653.5313 114794.6797 220376.4219 400725.6563 474673.5938 624293.9375 92980.66406 264844.0625 457786.8125 331961.75 651974.5 1063921 977177 1162550.625 719529.75 923968.75 701281.6875 1037400.813 956807.5625 872208.3125 550377.5625 874324.3125 884386.8125 652629.875 427224.0938 463256.4063 702197.8125 CDP 18479 12228 18935 15277 18381 62756 52036 66011 42284 47584 56846 51548 59028 35553 55031 68665 52953 44827 37770 40204 48378 48334 43361 49829 41733 49384 50492 48300 67810 59911 72374.15625 45037.33594 52724.03125 58547.22266 56842.45703 48730.86328 88757.30469 59231.27344 52943.66797 48308.85547 56058.21484 42374.14453 93765.71094 97097.53906 113571.5703 81275.97656 60609.89453 39866.24609 43186.50391 53162.98828 58554.50391 41271.81641 51101.72656 39384.92188 52652.40234 63231.1875 63784.60547 63602.26172 FAD 134815 162406 56260 201116 87333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GMP 0 0 0 0 0 0 991330 62266 6046493 614814 320732 3123486 337651 859577 1607032 157252 2099083 9763714 8883302 4956905 5527365 96229 2113666 9446196 898167 295279 5162738 929815 484770 440349 88156.07031 1421229.125 6476406.5 690936.0625 235291.5781 332750.7813 3556977 7178361.5 412905.125 2244803.25 123111.5781 2659076.5 3208737.25 3004026.75 3417885.5 2191191.5 1012453 2494007.75 7052380 1355793.125 149667.375 1502555.125 1692883.75 4940372.5 342955.7188 639483.4375 251147.6563 529647.625 UDP-N-acetyl-D-galactosamine 0 0 0 0 0 336335 239981 191504 111339 316812 487645 249823 258404 286935 223653 432611 159762 582184 441973 656284 662404 704435 576663 590974 772516 354883 440494 666450 615496 199603 394578.8438 302856.6563 170182.5938 249777.3594 326720.6563 453988.0313 426476.6875 125066.3672 195681.3125 319136.4063 205297.8438 666971.75 1064406.375 1118893.25 1164151.375 550982.4375 870988.3125 599881.125 957216.375 799379.125 734015.0625 611820 797517.875 802873.5625 586567.8125 459220.2813 381059.8125 550287.875 LysoPE(18:1) 0 0 0 0 0 29093 19770 15513 0 11186 39945 0 14499 22352 14613 34763 12223 50391 29442 27018 41796 80634 54892 57114 57601 53114 75406 84531 76087 0 27239.44531 14823.33203 0 14108.32129 30197.17969 19894.35938 32579.81641 0 19145.67383 21404.81836 0 106910.2891 197240.3906 194862.6094 201244.3281 50735.24609 38859.22266 24122.31641 33521.53906 42846.48047 46059.23047 39419.87109 66701.0625 50155.57031 78755.46094 31777.18945 53618.44141 61679.32031 CMP 0 0 0 0 0 32954 58123 47828 85711 41341 48563 35088 46679 50419 45180 36028 39316 198284 96448 88980 92682 49812 72055 101971 96124 21151 117523 61320 76659 18487 32102.16602 58806.98438 62031.50391 28684.23438 51998.875 40382.84766 193189.9063 36747.57031 18258.35352 62600.23047 16751.35547 109957.3047 149645.4531 123885.9297 133723.3906 85723.23438 55815.30469 65578.98438 85082.00781 68336.97656 47734.26563 41450.86328 56173.75781 75107.15625 44623.19531 54656.05469 50090.86719 65921.79688 Glutathione disulfide 23873 16487 17358 18261 16785 31375 23850 26136 41234 30042 53572 31304 60969 28340 26336 48867 30748 59890 38972 58783 57812 81413 65443 64392 78810 69785 90099 71073 102715 21646 22518.10742 28880.16992 21753.27734 24762.30664 24808.07227 27331.68164 28296.60156 58750.00391 40575.92969 39631.98438 38475.35938 51267.39844 85227.42188 67085.35938 81016.01563 50524.37109 48313.23438 33941.59375 57796.70313 60062.01172 62773.85547 66749.51563 73682.92188 76016.46875 82366.97656 55214.61328 63062.23047 80133.85156 D-Glucosamine 6-phosphate 0 0 0 0 0 59021 72202 32752 17199 18937 32510 25206 0 31820 26061 52312 30360 163951 127857 171757 95997 111751 103545 97079 87286 66098 104557 46544 46047 33717 27222.19141 62655.78516 29481.59766 69753.07813 109841.4219 93587.1875 128573.0078 0 78435.13281 73081.57031 22352.26953 153827.8906 297658.8438 235336.625 271475.3125 97842.70313 116654.1797 108820.125 117267.1563 72365.80469 76222.8125 79288.23438 78484.36719 105704.0781 101990.4219 40495.63672 43724.85547 81276.14844 Xanthosine 5'-phosphate 0 0 0 10239 6872 53352 158446 97137 0 128826 119645 145581 151994 125141 154653 116800 67402 205040 111270 124257 127223 111836 133604 224130 165431 184245 43330 147950 184930 61503 127273.9063 136437.9688 255884.4219 172862.1875 96110.36719 60906.30859 244255.1719 87113.16406 84636.22656 189075.25 151858.375 66041.33594 192550.9219 124945.75 153952.4688 176496.6563 24419.36523 225095.2188 157672.3906 151618.4844 100765.5156 213720.7969 226281.3438 190863.4688 197075.4063 163959.6406 86150.46875 219337.0938 Ala-Val-Asp-Ser 0 0 0 0 0 31333 20827 26037 16401 53143 59344 42960 54016 61701 45063 60668 39602 80599 77435 102549 102178 144989 157846 135126 140161 137645 129838 147105 132068 27296 46944.92969 31702.5332 25010.63672 37110.40625 36875.70313 44748.70313 57602.375 34633.59766 61749.93359 63428.77344 40983.82031 72039.32813 81406.89063 82878.1875 87899.60938 85848.50781 82014.73438 57974.78516 98132 92351.07031 108107.3594 99283.20313 124244.5547 111851.8906 110572.1719 77204.58594 103046.5391 110011.6563 Valyl-Phenylalanine 0 0 0 0 0 160192 87577 85790 34743 49949 76482 19120 69067 66203 37546 97789 41284 121045 77455 93077 110997 282554 185120 129608 215954 265415 160845 235421 302885 40176 90978.1875 45250.23438 18723.26953 88118.99219 116758.125 128720.9453 144049.8906 40528.30859 63067.52734 63118.23438 57210.26563 175114.5313 219421.5 210622.5313 213141.375 183540.6875 167179.7656 102305.4063 90392.88281 186779.7188 191983.25 100243.8906 145197.8438 103139.0703 195254.7813 96660.625 132179.5313 187006.3594 UMP 27159 35447 42613 29017 25674 187760 443856 423064 0 425385 433047 499974 456819 331647 40795 301929 242744 192705 341999 408449 470416 260505 301877 387573 525848 137821 243710 92309 177695 0 268467.125 266568.3438 53860.33594 201072.6875 433630.3125 43561.01172 178110.6406 92737.14844 559024.5 799697.1875 348881.8438 326287.875 135891.9063 186269.6875 307649.6563 273265.8125 57851.19531 419919.8438 251614.1406 651992.1875 480034.0313 208247.875 134034.9063 437041.625 315143.9063 114727.0469 254676.25 236278.5938 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 49335 45536 40870 51497 49161 103620 190962 137295 270422 118563 215696 140428 194104 199504 156855 197847 177600 328532 274353 270154 292927 147225 272292 469786 338236 221242 571931 405508 416459 128518 135056.2969 199166.0156 202871.1406 113348.7266 135726.4531 187197.3906 525290 152862.2656 112066.2109 283012.9063 115966.3438 290047.1563 347712.75 373225.5938 335879.8438 286339.9063 138699.375 208988.9844 302423.5938 220892.7813 225670.3125 253008.7031 337621.8125 479194.5625 209273.6406 268337.875 328694.3125 294748.125 UTP 19218 0 0 14770 12385 61053 0 22900 82085 23894 49952 102173 22749 0 27335 15216 0 128004 0 44153 0 17448 29204 0 0 62312 81905 61675 184214 17308 41310.20703 25725.94141 53622.13672 112020.6406 65629.11719 63866.89063 0 62919.50391 40437.08594 80618.30469 23577.84961 0 74602.98438 78671.78125 73931.49219 44231.11328 51873.21875 0 0 104186.8594 0 68221.16406 40816.12891 112043.2188 62996.17969 26795.63086 169099.4063 97850.14844 IMP 0 0 0 0 0 0 0 0 0 8639 30316 34744 12612 18182 10236 15067 0 44465 65506 21986 30892 59301 96224 39180 45697 123411 49605 100867 44687 0 10006.91895 0 0 0 0 12643.07813 12717.39551 0 34520.95313 19572.20703 9689.254883 82241.07813 98860.66406 101046.625 109989.8125 76327.46094 34487.41797 31805.83008 34353.27734 34354.83594 77913.01563 52298.81641 63067.94531 46152.35938 34113.85547 19557.10352 35377.88672 70903.74219 Apigenin 0 0 0 0 0 0 0 0 0 8049 13480 0 0 13068 0 20839 0 56132 26170 51194 49575 79747 75490 89996 65424 73912 92071 102108 94567 0 0 0 0 10137.45898 11550.99805 13087.31348 0 0 14666.16602 18710.43555 8348.649414 70515.9375 133704 127307.1719 117462.2656 42492.45313 45621.30469 34859.12891 50636.39453 36709.03906 57780.125 45044.75781 89962.95313 70229.21094 52651.82031 26285.26172 51120.97656 46779.62891 Tetraacetylethylenediamine 0 0 0 0 0 116511 112274 100711 44836 212100 304647 150802 296887 332684 190504 249015 237766 372331 368885 497540 476276 512204 379812 523977 694016 266187 341298 418309 590277 145277 266803.3125 202025.4688 141847.7344 116500.8984 170521.4531 189543.6094 358071.5938 50192.80469 162997.9688 321148.8125 181401.0938 480975.375 500232.25 418330.8125 502266.3438 508567.7188 529790.3125 421102.9063 523096.4688 605876.9375 366284.75 374652.9063 520937.6563 488475.375 386565.3125 306722.5625 421136.3438 443471.2188 sn-glycero-3-Phosphoethanolamine 0 0 0 0 0 15177 0 7478 0 14243 44695 33543 27880 26408 14725 17464 0 122698 165512 85999 66903 221564 315196 142832 167744 367003 124806 160961 114683 8968 16512.16797 0 0 0 13032.80957 15128.95703 11121.02637 15316.12012 59842.46094 44731.62109 17742.58789 185865.8281 267170.8125 250466.9688 246273.7656 152767.2344 126063.0156 87095.92188 110381.875 70187.66406 148585.9688 122800 188081.9375 107866.2656 80015.61719 62955.81641 79410.44531 116831.5469 L-beta-aspartyl-L-threonine 0 0 0 0 0 0 0 0 0 35168 47950 25082 16834 25567 25637 22054 28762 65640 64873 52537 51698 100365 79759 45318 77375 97767 80037 85819 75422 16998 20618.79102 12593.26367 0 17684.2207 14886.17383 37434.90625 20538.50586 0 34091.34766 32817.45703 28170.80859 69780.42188 123883.2813 111445.2422 115423.3047 54686.44141 56167.12109 38131.77344 67713.02344 43614.03125 112743.7422 82303.96875 95606.21094 92923.64063 90131.57031 37361.48438 62745.33594 77323.6875 Glu-Thr 0 0 0 0 0 0 0 0 0 45615 84161 40467 52488 49473 43679 58168 31965 117989 93765 67174 118581 192358 157775 122378 160657 118620 148596 174121 131516 22880 36566.57422 18123.25391 0 33100.64453 43864.44531 49055.59766 41040.37109 22356.79492 62722.16797 55250.58594 47889.54688 160234.875 232662.2188 230688.7188 261816.875 63597.03516 91751.27344 54666.75781 133801.4375 58695.81641 134246.7813 123272.3281 168978.0313 154070.8438 135716.2031 58186.32813 96711.30469 116592.2109 Ile-Ala 0 0 0 0 0 0 0 0 0 0 21829 0 0 0 0 0 0 119915 184839 189595 133580 172191 109375 109526 156452 104519 104627 114165 121583 0 0 55567.32422 0 51615.22656 36319.97266 67868.76563 0 0 0 0 0 162350.8438 246257.2344 251249.8438 207302.6719 88575.21875 212210.8125 146634.625 130721.2734 125426.5078 138805.6094 98808.91406 73899.03906 117411.7109 30442.4375 23680.49805 43487.59375 30218.45117 UDP 0 0 0 0 0 42789 525459 231782 240687 150754 126883 188165 178220 212830 201365 120363 163937 0 0 0 0 0 0 0 22518 0 0 0 0 233106 91627.03906 241470.8594 180645.8594 364587.75 241940.3438 254390.375 251956.9219 0 56171.95313 51553.07031 39171.08984 125710.4141 0 0 0 104037.4531 0 47548.86719 0 50581.09375 0 0 0 0 0 0 49186.625 0 FA (18:1) 0 0 0 0 0 17692 0 0 0 53142 84964 69426 47284 86353 53342 69718 53529 135540 101824 85146 80738 770216 838765 501970 437232 1318282 1408260 1059294 773099 12846 32356.14258 19120.04883 15677.0498 10026.12598 0 12523.63965 12649.66113 17804.58008 67069.92188 58705 34443.33984 303924.5313 380523.3438 444354.375 446651.375 242007.7344 67739.88281 65321.85156 80431.99219 52842.73438 167005.125 160810.0313 252751.5938 142389.2813 392403.6563 227984.1406 380798.1563 396277.8438 3-Phospho-D-glycerate 182413 159803 149433 164611 173407 80618 179921 197969 328749 171923 184112 277721 183759 147565 118957 161154 140308 204485 357127 215871 347771 121448 158877 227651 170345 87500 130982 104182 129712 78234 100702.3594 103973.9688 175941.1875 180808.3594 201745.0469 76471.53125 263325.2188 359467.0938 221929.0156 370316.3438 114409.8516 155297.9531 305703.6875 308374.1563 288649.3125 320134.9375 78169.82813 185050.0781 108904.0703 270882.7188 233191.3125 119741.7734 142911.7969 225373.8281 256233.0781 122994.2344 118879.0469 114585.7734 dADP 0 0 0 0 0 90966 79120 130282 57246 161329 273757 141095 205585 181512 164890 226810 148366 266717 237942 293636 390560 299397 267559 193592 404663 207180 202633 342641 401790 91060 203143.8125 122989.1563 61593.25391 104999.5156 165958.7188 277613.4688 269038.4063 61223.02344 155984.5313 175912.4844 172677.7969 625046.5 588847.625 536648.1875 629335.75 378530.4688 359934.125 362299.4688 413779.125 432085.75 359259.125 341712.4375 418685.875 409374.9375 317018.2813 137925.7656 273729.625 343889.125 Subaphyllin 0 0 0 0 0 0 0 0 0 16023 0 77896 33714 33782 0 24332 0 276237 443343 545954 558459 488160 773946 587997 391473 250892 289948 59648 115495 0 0 0 0 21423.7832 67943.76563 101685.2734 121053.0938 13229.50977 115232.2578 36366.50781 0 60651.4375 59900.92188 54520.31641 73797.13281 42866.57813 133923.5313 69946.35156 566150.75 310218.2813 320904.625 485790.7188 627843.4375 446874.1563 111153.8516 17083.06641 99587.32813 109784.375 L-Glutamate 0 0 0 0 0 55002 33264 28476 18770 46371 86130 29810 51959 61733 50026 72322 50094 117163 70685 110896 119790 106549 127703 116139 137065 68461 80574 100680 131302 0 65316.77344 54576.38281 17905.31836 24098.34961 49616.125 71137.14063 81967.22656 0 25963.69922 53599.20313 22496.22656 117774.4609 169504.2813 193850.2969 160838.4219 98362.85938 133312.5156 77678.17188 144393.75 123388.5313 106278.8828 101232.6094 134610.4063 109451.1016 131228.2344 57537.41797 76866.46875 105324.0234 LL-2,6-Diaminoheptanedioate 0 0 0 0 0 59892 27986 20828 21886 0 21412 0 23592 24106 0 33394 0 27783 27884 35706 34859 61985 55469 62302 66052 31998 38578 67568 84171 0 43946.07813 0 0 0 29981.73633 38457.51953 34601.54297 0 0 26204.21875 0 24063.75391 117754.9844 142716.5938 125393.3438 49311.69141 32300.01563 27380.23828 45049.72266 107893.4297 32472.29688 25652.74414 38302.91016 65624.11719 56465.10156 27619.30664 55314.74219 59648.14844 [FA trimethyl(13:2)] tridecadienoic acid 0 0 0 0 0 0 354642 29887 2226010 205366 98188 1139720 111847 312414 485130 69806 687902 3112953 2923351 1677607 1771072 37289 688812 3097189 305474 109127 1712024 333791 212505 156085 40887.47266 496461.4063 1828256.875 236464.4531 93002.64063 120854.5469 1111489.375 2150154.25 152269.7188 736440.5625 50634.69922 585522.875 1049616 1062743.875 1219950.5 705903.25 400664.3125 864605.4375 2267547.75 491425.6563 45939.58984 461334.7188 570369.125 1536056.625 129449.0625 218202.5625 112516.5547 178605.6719 CDP-DG(16:0/18:2(9Z,12Z)) 0 0 0 0 0 63551 56217 65165 20592 105880 160796 90812 102214 97018 89938 116757 65947 177801 145406 194719 184608 207717 193550 185302 236285 151889 152696 211671 162765 46575 89403.14844 59190.63672 41318.42969 75214.19531 85520.89844 123446.0156 121094.3906 40482.88672 70845.64063 86548.64844 66551.67188 131033.8672 227805.5781 240934.6563 254357.0938 156215.125 219601.7344 186987.3438 268707.0313 215130.4375 258029.125 206426.9531 333690.2813 338813.9375 155040.9063 91868.83594 138668.0469 186170.0781 4-Oxoproline 11476 0 0 0 0 0 0 0 0 217163 172822 221114 136809 393138 340309 213867 546901 0 0 52332 40830 67849 179413 249921 204780 120417 453252 306250 213907 17049 16470.31055 38110.49609 0 0 0 0 0 249435.3281 136226.125 440844.5313 191799.7344 91486.625 234742.375 211374.6719 258582.0469 208540.5156 23282.33203 46015.9375 0 48736.14063 86081.42969 293179.375 263207.9375 409528.8125 283290.0313 270344.9688 196458.4219 269276.4063 FA (18:3) 0 0 0 0 0 647670 261765 366639 224109 83942 200039 18927 194473 92443 56309 258635 117395 241157 109300 101008 170806 330535 79357 245823 256575 197868 131315 234974 481118 67858 337368.4688 156629.6563 73368.28906 120460.9297 383480.0313 355075.5625 611415.4375 65025.38281 80060.27344 81204.875 36845.42969 487205.5 550833 553709.75 620849.1875 320623.1563 244607.9531 167296.1094 146036.7188 349015.375 279592.8125 100030.2578 108817.2734 170670.1719 370920.4688 143431.4219 150979.0781 299562.5313 Leucyl-leucine 0 0 0 0 0 37296 17997 63991 19687 19063 67157 84699 56815 74330 20256 33361 28021 138403 240506 155880 178672 124414 267732 262138 188888 309147 114437 285466 194995 12582 13461.79395 11725.88477 25059.73828 36886.53906 43276.34766 69462.44531 74598.39844 15949.21191 84244.19531 68347.76563 42833.63672 43814.46484 258622.7344 287494.5 264388.875 208829.6094 120957.0234 106916.0156 154410.4219 155093 155475.2969 159086.7656 230720.7656 138510.2344 49390.76953 36382.86328 66352.46094 145513.75 L-gamma-glutamyl-L-isoleucine 0 0 0 0 0 37296 17997 63991 19687 19063 67157 84699 56815 74330 20256 33361 28021 163414 227823 167087 178672 124414 267732 262138 188888 279580 114437 326059 199296 12582 13461.79395 11725.88477 25059.73828 36886.53906 43276.34766 69462.44531 74598.39844 15949.21191 84244.19531 68347.76563 42833.63672 43814.46484 258622.7344 287494.5 264388.875 208829.6094 136385.7656 106916.0156 184741.5625 177410.3906 144489.0625 159086.7656 230720.7656 138510.2344 49390.76953 36382.86328 66352.46094 145513.75 FA (12:1) dodecenoic acid 0 0 0 0 0 487806 176729 240604 180404 72547 217039 59103 197316 188899 86971 236130 107914 243059 159107 147479 276961 356542 177937 249663 292300 243189 152005 244561 482235 70277 332571.0938 143416.3438 108161.6406 121611.2734 247177.9844 293525.9063 569153.375 101746.6875 19079.31836 124903.1172 78974.57813 734266.0625 539469.375 547386 719547.1875 352957.8438 252191.2969 185525.25 202345.8594 329353.0313 300276.6875 125443.9375 167221.5938 202770.0781 301211.7813 160852.9063 192000.6719 341348.5313 N-Acetylmethionine 0 0 0 0 0 0 762147 51707 3419737 831330 502262 4040303 531697 1084660 2043853 268308 2464453 7536352 6503986 5274878 5320649 112328 2545732 8990019 1195673 444672 5484484 1307020 668564 619970 144053.2031 1707446 5157702.5 703466.5 271011.6563 395835.4688 2928457.75 6614189 452418.5313 2783137 181715.1094 1739412.125 3223106.25 3332898.5 3326977.5 2182207.5 1101675.375 2309959.5 6524438 1743713 186921.3281 1613128.375 2073302.25 4881017 425502.9688 777122.75 371623.25 565866.6875 Uridine 0 0 0 0 0 37455 3368761 242196 14331108 3336667 1724347 13017888 1863951 4195219 8062532 1082301 10637594 17639294 16093412 10404923 11313976 261790 5792559 19879630 2869005 1185923 14644674 3628999 1945141 2093845 361789.9375 5419160.5 17082110 2004602.875 776083.75 1021420.625 7835324.5 18788152 1781813.5 8798486 663571.4375 4844060 8839771 9062082 9759386 6022311.5 2970700 6875946 16229223 4288353.5 610009.0625 5536686 6711421 15217602 1708256.375 3248446.75 1486338.875 2430581.75 Trp-Ala 21697 10900 0 10685 18494 508192 328357 333320 292315 187173 356370 145325 331728 403675 346360 426502 385759 305640 273360 141875 263293 310460 203382 441731 288768 236637 397976 533051 569898 204011 407911.9375 289148.25 228050.2969 207970.0625 313088.8438 274660.375 547932.125 222575.5156 262852.7188 442962.5938 252809 334098.4375 663457.8125 672568 715653.125 487750.0625 313130.375 297774.3438 253321.4531 363774.4688 358954.2188 260358.9531 360956.1875 369348.8125 646046.1875 555761 515516.2813 660017.75 PIPES 0 0 0 0 0 27980 0 24688 0 156874 277301 105964 259035 171381 247949 212313 186406 197884 191307 292400 243848 252352 213521 319046 341541 295170 421030 321570 378288 128040 139693.4219 148329.6563 96764.10156 87911.58594 102374.0781 161585.3125 196609.3125 155926.5156 228539.1094 302774.2188 336059.5938 209218.5781 276196.3438 290518.3438 243727.375 239136.25 355406.75 278395.1875 326318.9063 224737.5 357055.8125 351135 449786.0625 350794.7188 358574.3438 353485.2813 446935.4375 270716.9688 (S)-AMPA 0 0 0 0 0 0 0 0 0 23326 54963 23747 16402 44352 0 39219 0 103417 80838 84286 136334 186152 140310 114431 106117 103201 94942 74084 69001 0 15675.80371 0 0 14648.50488 16197.73535 0 0 0 22116.74805 26654.91797 13730.81055 114921.6719 157525.6875 143602.7344 150995.6719 114850.0469 131522.3281 76072.51563 101685.3359 108021.5938 109037.0313 124542.625 127685.2266 104255.0234 93468.20313 43139.04297 79231.51563 94597.41406 N-(6-Aminohexanoyl)-6-aminohexanoate 0 0 0 0 0 13824 0 54094 0 22461 46589 50398 47710 25279 42991 65773 20442 134226 115691 162130 213790 123370 149992 208706 133337 94692 130885 78477 155458 18842 8637.993164 44359.6875 0 25717.33008 72841.34375 98118.53906 83762.19531 0 115913.7266 70123.08594 91410.17969 19401.48047 79633.85938 112941.0625 137628.5469 74415.96094 132023.1719 98455.78125 180786.5625 110144.2969 159411.3594 129255.5703 137995.9219 187504.6094 102718.0078 128239.7734 138101.5781 100809.0547 Inosine 0 0 0 0 0 155184 107898 131072 119094 118398 124488 93122 96337 157632 109912 195950 128107 194823 152234 239469 291883 293793 210561 312054 370869 162658 145628 314277 316600 106580 175497.6719 131553.5938 0 124645.375 186395.1563 189929.2344 395037.0625 0 151271.4063 136797.1563 183078.3281 400488.5625 525969.125 606092.75 544105.25 289974.4063 369671.9375 283312.5625 384156.625 388002.3438 250236.3438 171674.2656 249963.9688 271761.7188 266605.1563 209720.6719 163061.1719 248969.2656 Bendiocarb 0 0 0 0 0 59403 36841 40355 0 63158 102826 104424 68523 89403 105562 81935 125266 170892 106644 173260 196802 121421 173198 381800 178673 135232 407236 187317 176099 21687 63603.61328 75349.38281 35457.41406 0 50934.92578 62622.02734 114517.8281 46221.51563 78557.29688 126194.7188 52413.56641 87995.9375 273866.0313 235967.4531 277504.125 156244.4531 104650.6484 79381.98438 215793.75 139435.2188 104011.7109 107967.9922 124110.4766 240832.8438 166524.9844 113692.8672 145730.0781 162870.7344 Uracil 0 0 0 0 0 0 0 0 0 0 30037 0 0 0 0 19435 0 69470 29997 66473 29926 72609 59940 40272 58700 27036 66608 60532 46781 0 0 0 0 0 8158.644531 17404.52148 0 0 0 15875.10449 0 89630.15625 155169.6406 158786.3906 137936.0781 52096.97266 44935.61719 16910.02539 68065.58594 29895.875 61540.53516 43646.82422 65863.98438 97436.50781 60116.09766 14146.04102 19821.11914 22605.35938 Xanthine 195188 78470 66479 89840 79069 146804 126701 136868 162737 80107 119891 97920 163724 120967 101776 142467 111687 148579 132405 108916 147075 134676 90122 171193 117620 96259 140783 137666 157590 99408 154075.7344 151963.9219 139722.2656 94926.0625 162537.5 112913.0625 259139.7656 145731.2344 106830.8438 127575.1875 103833.0469 103460.5703 160301.5156 164906.2969 151874.6094 147108.4688 105346.6641 86119.3125 161624.5469 166447.1563 176643.4375 106794.7734 109426.4141 120703.125 156541.6094 137209.6563 114153.5859 228777.6406 5-exo-Hydroxy-1,2-campholide 0 0 0 0 0 150908 63301 89883 63206 102548 239640 88920 127963 183373 94879 255322 114687 314016 205511 237584 296877 522737 386936 462177 610848 429110 378982 520176 713890 52068 165346.3594 102520.9063 71034.92969 54094.92969 138822.4375 172448.2969 304770.8438 88978.89844 241125.5781 195599.5781 198492.1719 452859.5938 852425.0625 908076.5625 896631.0625 500727.7188 290755.0313 219480.0938 273944 280042.875 343880.25 319620.6875 477691.125 382635.1563 460336.4375 313085.625 401849.625 448043.6875 N-Acetyl-D-mannosaminolactone 30953 26699 37779 113011 50643 810827 684840 599774 742035 336219 626154 228157 597807 568423 543903 823474 654511 500289 310087 220394 395609 448493 324153 528997 263260 414829 616184 905007 855282 361758 713720.1875 459950.75 416693.9063 330312.4063 480721.2813 511650.8125 1056506.5 577844.4375 495533.7188 741170.4375 416275.625 537426.75 988678.625 1102950 1055623.875 737480.5625 475815.8125 439603.1875 327914.9688 546756.0625 581928.6875 363423.5 512377.7813 552030.125 1276329.5 887586.9375 912772.125 1075146.125 Cys-Cys-Cys-Gly 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23144 30301 0 0 129195 247148 124086 115638 398120 138052 314553 222924 0 0 0 0 0 0 0 0 0 0 0 0 0 56617.69922 57537.0625 64340.40625 103198.9922 0 0 0 0 86998.58594 37408.58984 75243.74219 25942.47266 24226.49219 45269.50781 60501.92578 143676.9375 FA hydroxy(20:3) 0 0 0 0 0 0 0 0 0 40413 56838 14437 13052 72349 29282 86368 18435 180338 93447 124265 108002 190551 213782 162383 180021 211138 256133 223059 195203 0 23541.39453 0 0 23407.58594 34355.0625 49311.98828 24748.33398 13771.00977 72566.85938 49886.30859 13361.05176 167410.875 405930.6563 429150.6563 418075.3438 137638.125 117489.2891 55320.81641 97594.61719 87545.75781 191122.1719 157288.0469 190251.0781 129004.4375 195186.0938 115834.2188 156954.2031 178306.6875 Val-Tyr 47736 45536 45387 49840 54615 107492 303230 146799 443023 149344 169885 281688 178438 196886 180573 130145 208864 667101 533986 607000 431150 116086 290919 696143 312890 123348 309765 240260 221323 148895 115307.8203 251903.0625 381323.75 205828.7813 187814.0469 225977.7969 720774.375 280755.5625 79845.42969 253979.5 76994.20313 253883.4531 396704.0938 355073.875 341491.625 242136.2344 281444.9688 394446.9063 654597.625 451915.9688 168552.5938 285991.4375 354357.1563 538602.9375 144046.2656 193918.6094 138987.1406 175927.1406 Tyrosyl-Valine 0 0 0 0 0 86885 449387 212141 1175499 98334 100978 246109 91081 73861 114169 85505 144838 106234 228273 43393 61714 37505 65829 0 50666 0 0 60456 39423 103494 71242.32031 175669.6719 337117.75 156781.7344 136020.4063 158403.375 491802.9688 130853.6641 60689.53516 135061.0156 76359.47656 150392.4219 194679.6563 189782.5625 200831.8594 129278.8203 68555.92188 0 85016.67969 0 14073.34961 35800.28516 0 0 36185.0625 60893.14844 46866.08984 65000.34375 FA hydroxy(18:1) 0 0 0 0 0 53239 31899 53329 0 79573 106068 62853 68870 83666 56790 99566 63452 154328 128176 154036 181001 235815 262322 209855 219982 191492 181013 236947 215220 24788 64493.0625 51379.11719 0 49113.28516 61949.92188 89189.83594 85408.125 36799.70703 104905.125 76434.66406 57553.21484 173573.7656 332390.6563 304301.7813 292447.3438 141326 138663.1563 104913.3047 179499.5156 169945.3906 179485.0469 159796.9844 227485.0625 171534.0938 170338.8281 89741.23438 145015.0313 174051.0625 10,11-dihydro-20-trihydroxy-leukotriene B4 0 0 0 0 0 280668 179652 152334 186482 452100 733604 420211 450253 431965 388727 601752 388851 1818857 1375962 1509317 1681759 884417 794581 1994645 1348747 467774 663895 784321 835575 269053 585805.125 605523.8125 757481.375 193776.8438 244367.7656 273454.25 450595.75 257433.7969 234823.4688 366864.4688 156483.8906 1853824.25 1553839.125 1535762.375 1698413.5 881474.875 1368279.125 798333.4375 1856543 1409286.25 545794 516368.7188 887164.4375 909613.8125 777604.3125 466885.125 451567.1563 788775.3125 Indolelactate 0 0 0 0 0 104581 98008 84814 91023 28179 37996 18798 31905 30653 49106 24797 29098 36170 38930 23506 33937 27691 26064 30496 26454 38636 49409 48374 30739 32653 50590.78516 35010.94141 22002.86328 37474.38281 49495.77734 52795.8125 59485.35156 21291.9668 47242.19922 41274.20703 61555.57422 30982.60547 42615.66406 45075.91016 55979.875 55808.44141 52286.05078 24269.72266 60361.40234 24975.08008 36521.22266 33069.33594 31384.01563 33765.45703 74614.01563 63874.79297 50011.65234 56960.61719 D-Gluconic acid 0 0 0 0 0 178088 154894 113351 176337 256734 357525 312308 280099 329561 279807 352054 255664 1307348 1335273 607484 765831 705168 804864 1961159 817928 566800 977957 850269 677800 157826 210177.4844 212136.4531 329834.4375 122268.3516 196373.1406 268486.375 407527.5313 371244.4375 362106.9375 406892.4688 170501.8594 1030885.375 1447614.875 1330036.125 1301071.875 531299.6875 530683 368264.9063 936780.625 506242.75 519840.3125 623297.1875 803875.3125 920429 650511.1875 418910.9063 554183.0625 610054.9375 alpha-Irone 0 0 0 0 0 21837 73643 32257 0 62353 59811 64792 59757 65171 31232 30626 0 153788 146152 181691 163938 37245 112279 174964 100549 24699 72190 85290 58092 62500 40924.76953 65614.6875 62245.13672 42876.48828 26309.38086 57661.59375 92756.96094 0 19143.17383 92955.29688 0 35898.89063 0 0 0 56769.91016 132654.375 170454.5625 193650.7969 129552.4609 44689.53125 89904.92969 133453.9219 171995.5625 45888.03516 75025.22656 56232.23047 31589.91797 Pentanoate 0 0 0 0 0 181355 77278 107518 64859 158346 362814 189487 301265 222954 132884 334685 182563 765411 461070 372583 621255 529834 272510 753088 687061 208451 239547 408036 527502 138865 374553.25 255829.8906 259823.1094 102173.0703 109416.1641 154414.8125 282206.5313 103467.4688 113658.9531 157967.0469 82704.39063 1853824.25 1057078.625 1009452.063 1142689.875 487160.6563 542866 360280.4063 637921 776500.1875 344124.4063 233735.3906 429796.7188 360044.9375 383740.75 205202.1406 264243.8125 327689.5313 2-C-Methyl-D-erythritol 4-phosphate 0 0 0 0 0 155816 146665 178001 114870 193611 270242 142642 189228 233815 189091 183250 156641 96968 177385 88979 170524 182150 182848 149737 173928 198521 172235 234249 190940 164373 198121.7969 204522.4375 146836.5625 0 87079.26563 134733.2031 237243.9063 131896.8438 164362.9531 184010.9688 158655.7344 0 0 0 0 130815.0234 145840.2813 112684.4766 102328.2344 139988.4531 196492.5625 228174.7656 179894.4063 178361.5156 190651.8281 187029.125 171415.2813 178797.3125 FA hydroxy(18:0) 30244 15491 17460 22241 17873 99150 81989 70176 82067 62912 79357 53100 71576 52105 69019 89781 68108 60148 43440 68171 51808 54035 44296 48200 60884 66743 61760 56726 75009 62402 107778.3984 55817.39453 63881.68359 59403.35547 69644.45313 69701 75600.35156 78127.70313 70669.76563 51073.17578 95425.89063 44026.38281 93027.48438 115521.9219 105281.0859 95875.71094 68581.79688 48396.67188 48045.3125 80771.89063 91521.32813 58340.24219 77219.73438 53080.92969 75442.40625 74449.59375 94379.29688 72493.03906 Indolepyruvate 0 0 0 0 0 97618 111868 131759 119635 105800 120164 109632 108025 140384 118329 125799 114619 99392 99789 134829 123342 104344 123245 120177 138453 96046 126866 146096 193123 111738 139089.0156 119307.7031 111341.3594 100813.3516 101553.2813 107287.3047 212245.6719 99221.32813 120753.5234 132123.375 102246.6016 126730.1641 212985.0625 218282.1563 210407.6719 169733.7344 129143.4453 122602.8594 121289.1875 126458.9219 116827.2344 121283.2578 130680.3047 97245.45313 179025.25 152129.5469 149042.6875 198970.6094 Pyrophosphate 119085 109404 114663 122203 125639 0 20212 41103 0 31718 38271 19834 45836 32130 0 22464 36257 0 0 20987 23748 44962 16476 0 55640 0 39634 0 0 0 18190.08984 10811.2666 0 16042.99121 43018.76172 0 100424.3672 0 41477.03516 219789.125 66289.96875 17155.18945 32829.38281 48579.67188 50838.09766 58087.4375 0 20834.83789 0 46123.69531 18483.90234 21880.32813 0 104874.2109 45692.73047 0 20613.80273 17854.89258 Fumarate 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 Phenylpyruvate 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 FA oxo(9:0) oxo-nonanoic acid 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 N-Acetyl-L-aspartate 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 Hexanoic acid 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 Glycerone phosphate 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 Sulfate 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 D-Glyceraldehyde 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 Urate 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 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention time Mass KEGGid Lmid InchiKEY HMDBID Cyclo(deltaAla-L-Val) 6.024715188 168.0898425 C11846 0 NFYRGJUKSGFWQF-LURJTMIESA-N 0 NAD+ 13.58960633 663.1095715 C00003 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O HMDB00902 L-Histidine 14.44958828 155.0695197 C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177 N6-(L-1,3-Dicarboxypropyl)-L-lysine 15.19922295 276.1327078 C00449 0 ZDGJAHTZVHVLOT-YUMQZZPRSA-N HMDB00279 L-Methionine S-oxide 13.28623488 165.0462799 C02989 0 QEFRNWWLZKMPFJ-YGVKFDHGSA-N HMDB02005 2-Amino-5-phosphopentanoic acid 15.31108088 197.0454618 C13734 0 VOROEQBFPPIACJ-UHFFFAOYSA-N 0 L-2-Aminoadipate 6-semialdehyde 16.16275777 145.0739822 C04076 0 GFXYTQPNNXGICT-YFKPBYRVSA-N HMDB59595 D-Glucosamine 13.39370728 179.0794454 C00329 0 MSWZFWKMSRAUBD-IVMDWMLBSA-N HMDB01514 Formyl-5-hydroxykynurenamine 7.638820511 208.0848776 C05647 0 CKAXPTWYSHDIBN-UHFFFAOYSA-N HMDB12948 Indoleacrylicacid 11.13263891 187.0633845 0 0 SXOUIMVOMIGLHO-AATRIKPKSA-N HMDB00734 Gln-Pro-His-His 10.93877101 258.619939 0 0 0 0 1,6-anhydro-N-acetylmuramate 16.14707296 275.1007051 0 0 ZFEGYUMHFZOYIY-NFSFVEDMSA-M 0 D-4-Hydroxyphenylglycine 19.95437144 167.0582333 C03493 0 LJCWONGJFPCTTL-SSDOTTSWSA-N 0 L,L-Cyclo(leucylprolyl) 5.032710794 210.1368196 0 0 SZJNCZMRZAUNQT-UHFFFAOYSA-N HMDB34276 Picolinamide 6.2061342 122.0479749 C01950 0 IBBMAWULFFBRKK-UHFFFAOYSA-N 0 N-Formimino-L-glutamate 14.42084022 174.0641191 C00439 0 NRXIKWMTVXPVEF-BYPYZUCNSA-N HMDB00854 L-Alanine 14.46501002 89.04770056 C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161 Gln-Phe-Pro-Pro 16.14707296 275.1007051 0 0 ZFEGYUMHFZOYIY-NFSFVEDMSA-M 0 Pantothenate 7.412967049 487.2440755 0 0 0 0 Daidzin 8.401283396 219.111004 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210 Val-Pro-Arg 7.429011651 416.1112236 C10216 LMPK12050013 KYQZWONCHDNPDP-QNDFHXLGSA-N HMDB33991 N6-Acetyl-N6-hydroxy-L-lysine 10.38231313 370.2332622 0 0 0 0 Ala-Asn-Ser 9.522682699 204.1111885 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 Casimiroedine 16.71856609 290.1228839 0 0 0 0 Leu-Val-Pro 4.393690879 417.1903153 C10577 0 CSFQQZOIHVWGMN-BBAXEOEJSA-N HMDB30274 L-Tryptophan 7.376526743 327.2160648 0 0 0 0 Harman 11.30853834 204.0900197 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 Asp-Leu-Pro-Pro 13.58960633 663.1095715 C00003 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O HMDB00902 L-beta-aspartyl-L-leucine 5.588928299 182.0845757 C09209 0 PSFDQSOCUJVVGF-UHFFFAOYSA-N HMDB35196 L-Tyrosine 11.30853834 204.0900197 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 N6-(1,2-Dicarboxyethyl)-AMP 11.30992925 440.2273434 0 0 0 0 Formylfusarochromanone 15.11906381 246.1217302 0 0 IYJILWQAFPUBHP-UHFFFAOYSA-N HMDB11166 CPX 12.733457 181.0739778 C00082 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158 N-Acetyl-L-glutamate 5-semialdehyde 18.78908841 463.0746689 C03794 0 OFBHPPMPBOJXRT-VWJPMABRSA-N HMDB00536 butyrylcholine 4.386754997 320.1373434 0 0 ZSARLQOBZZVZSB-UHFFFAOYSA-N HMDB38970 Ala-Pro 6.540496893 236.1274183 C13709 0 FFBDFADSZUINTG-UHFFFAOYSA-N 0 Asn-Leu-Pro-Pro 9.568730258 173.0688899 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 L-Phenylalanine 7.425176697 173.141639 0 0 YRIBGSCJIMXMPJ-UHFFFAOYSA-N HMDB13223 Pyridoxamine phosphate 11.35512511 186.1005027 0 0 WPWUFUBLGADILS-WDSKDSINSA-N 0 Pro-Arg 8.336502853 439.243235 0 0 0 0 S-Adenosyl-L-homocysteine 9.613054652 165.0790292 C00079 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159 (R)-2,3-Dihydroxy-3-methylpentanoate 14.84100124 248.0562826 C00647 0 ZMJGSOSNSPKHNH-UHFFFAOYSA-N HMDB01555 N6-Acetyl-L-lysine 10.93877101 258.619939 0 0 0 0 S-Adenosyl-L-methionine 15.42168999 271.1645137 0 0 HMNSRTLZAJHSIK-YUMQZZPRSA-N 0 O-Acetyl-L-homoserine 13.09993181 384.1217168 C00021 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N HMDB00939 N-Acetylornithine 7.387833615 148.0735986 C06007 0 PDGXJDXVGMHUIR-UJURSFKZSA-N HMDB12140 Hypoxanthine 14.50426892 188.1161324 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 Urocanate 16.08598704 398.1375461 C00019 0 MEFKEPWMEQBLKI-AIRLBKTGSA-N HMDB01185 5-Methyltetrahydropteroyltri-L-glutamate 9.161738926 161.0688451 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 L-Methionine 14.98958578 174.1004762 C00437 0 JRLGPAXAGHMNOL-LURJTMIESA-N HMDB03357 Glu-Arg 9.757028928 136.0385359 C00262 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157 gamma-L-Glutamyl-D-alanine 10.79920144 138.042956 C00785 0 LOIYMIARKYCTBW-OWOJBTEDSA-N HMDB00301 Lys-Pro 18.306279 717.2719498 C04489 0 HVRNKDVLFAVCJF-VJANTYMQSA-N HMDB12177 N2-Succinyl-L-ornithine 11.33418209 149.0510741 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 L-Glutamine 16.482972 303.1546031 0 0 0 0 Glycylproline 15.14343208 218.0902973 C03738 0 WQXXXVRAFAKQJM-UHNVWZDZSA-N HMDB06248 dAMP 7.387833615 148.0735986 C06007 0 PDGXJDXVGMHUIR-UJURSFKZSA-N HMDB12140 L-Arginine 15.30564376 243.1583192 0 0 AIXUQKMMBQJZCU-IUCAKERBSA-N 0 Leu-Pro-Pro 15.45080689 232.1059466 C03415 0 VWXQFHJBQHTHMK-LURJTMIESA-N HMDB01199 Tryptophyl-Proline 11.33418209 149.0510741 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 AMP 14.65700094 146.0691528 C00064 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 L-Leucine 10.79920144 138.042956 C00785 0 LOIYMIARKYCTBW-OWOJBTEDSA-N HMDB00301 Glu-Pro 12.82423019 172.0848121 0 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N HMDB00721 Dethiobiotin 12.44339279 331.0681914 C00360 0 KHWCHTKSEGGWEX-RRKCRQDMSA-N HMDB00905 Epsilon-(gamma-Glutamyl)-lysine 24.1490264 174.1116903 C00062 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N HMDB00517 L-Proline 6.180592788 325.2001779 0 0 0 0 His-Leu 8.662052514 301.1426523 0 0 DXYQIGZZWYBXSD-UHFFFAOYSA-N HMDB29091 CAPS 13.40532234 347.0630945 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 L-Lysine 10.46734077 131.0946297 C00123 0 ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687 Ala-Gly-Pro 15.16571698 244.1059188 0 0 0 0 PE(36:2) 8.673207179 214.1317363 C01909 0 AUTOLBMXDDTRRT-UHFFFAOYSA-N HMDB03581 PE(34:1) 16.849078 275.1481127 0 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N HMDB03869 (Ac)2-L-Lys-D-Ala 13.40532234 347.0630945 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 2-Oxobutanoate 12.52422007 115.0633245 C00148 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 L-Valine 14.65700094 146.0691528 C00064 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 N2-Succinyl-L-arginine 7.958742135 268.1535235 C05010 0 MMFKFJORZBJVNF-UHFFFAOYSA-N HMDB28889 Apigeninidin 12.52422007 115.0633245 C00148 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 Betaine 8.753807864 221.1085538 0 0 PJWWRFATQTVXHA-UHFFFAOYSA-N 0 gamma-Glutamyl-gamma-aminobutyraldehyde 22.76208342 146.1055178 C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB00182 Ile-Pro-Pro 12.54830537 243.1218849 0 0 0 0 Bicozamycin 4.012294574 743.5464258 C00350 LMGP02010034 VHHMKXOBDPAFKC-HWQBUQMOSA-N HMDB09026 Glu-Pro-Val 4.031497517 717.53075 0 0 DVXMEPWDARXHCX-OTMQOFQLSA-N HMDB09055 Ala-Gly-Pro-Ser 11.07418902 301.1637276 C02487 0 GREPICCJTJBJKO-KCJUWKMLSA-N 0 Cytidine 6.137938787 102.0316901 C00109 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB00005 Ala-Ala-Pro 11.86743911 117.078972 C00183 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883 Glu-Pro-Ser 15.25800944 274.1276722 C03296 0 UMOXFSXIFQOWTD-LURJTMIESA-N 0 Ile-Val-Pro-Ser 7.391677693 254.0579807 C08574 0 ZKMZBAABQFUXFE-UHFFFAOYSA-O 0 Ala-Gly-Pro-Pro 10.92322019 117.0789551 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 9-mercaptodethiobiotin 15.25800944 274.1276722 C03296 0 UMOXFSXIFQOWTD-LURJTMIESA-N 0 PE(32:1) 11.48363147 216.1109628 C15700 0 JZNLEPLZUABCSQ-ZETCQYMHSA-N 0 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine 10.92322019 117.0789551 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 D-Alanyl-D-alanine 7.415098428 325.2000826 0 0 0 0 Ala-Ala-Asp-Pro 10.77451936 302.1113155 C11259 0 WOUDXEYYJPOSNE-CJYLUKGNSA-N 0 8,8-Dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 12.76804243 343.1742382 0 0 0 0 Val-Val-Pro 13.04632285 330.1538403 0 0 0 0 Jubanine B 11.36117354 243.0854307 C00475 0 UHDGCWIWMRVCDJ-XVFCMESISA-N HMDB00089 PE(32:0) 15.48194812 257.1375186 0 0 0 0 beta-D-Glucosyloxydestruxin B 15.48194812 257.1375186 0 0 0 0 20-COOH-leukotriene E4 11.36117354 243.0854307 C00475 0 UHDGCWIWMRVCDJ-XVFCMESISA-N HMDB00089 CPPU 15.45070127 331.1378044 0 0 0 0 1-4-beta-D-Glucan 8.637413831 414.2476527 0 0 0 0 (1-Ribosylimidazole)-4-acetate 12.29183862 340.1745117 0 0 0 0 PE(30:0) 8.421181762 246.1036802 0 0 ZARFDBYKHCOTRH-SFYZADRCSA-N 0 1,2-dihexadecanoyl-sn-glycero-3-phosphosulfocholine 4.038565134 689.4990381 0 0 0 0 CDP-N-dimethylethanolamine 17.01134596 1193.340181 C04882 0 IMWOXEZVYQDRDF-MCZXNMLPSA-N 0 Norsanguinine 11.00076603 160.0847573 C00993 0 DEFJQIDDEAULHB-SYPWQXSBSA-N HMDB03459 dihydrothymidine 14.2656298 372.1640159 0 0 0 0 Asp-Ile-Ile-Trp 4.621830164 304.1095341 0 LMPK12110020 RBKWJAHRWPDNPM-UHFFFAOYSA-N 0 Asp-Leu-Gln-Pro 7.415116047 313.1999762 0 0 0 0 N-Nitrosodiphenylamine 8.562296588 729.3515006 0 0 FJSKSYVNULWVAZ-XTQSDGFTNA-N HMDB30206 leu-FMDP 4.08710737 691.5135813 0 0 0 0 LysoPC(16:0) 9.507755361 385.7142695 0 0 XPPQPHQJYKEZRT-UHFFFAOYSA-N HMDB40136 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate 7.295818014 467.1988483 0 0 0 HMDB12634 alpha-Methylstyrene 4.004532151 247.0517892 0 0 GPXLRLUVLMHHIK-UHFFFAOYSA-N 0 2-Amino-2-deoxy-D-gluconate 3.886692274 536.1599073 C00760 0 LRQOQMWIEDQCHM-XCJASTIHSA-N HMDB06944 Gamma-Glutamylglutamine 16.85322147 258.0856842 C05131 0 AHPWEWASPTZMEK-PEBGCTIMSA-N HMDB02331 Pseudouridine 3.976254063 663.4851703 0 0 0 0 Glu-Phe-Pro-Pro 3.680389424 736.509055 0 LMGP00000050 BDQBLFGUSROMJZ-DIPNUNPCSA-N 0 Glu-Ser-Val 10.44012136 474.0925353 0 0 FOYCPAILIPEVBT-SSCYJYLSSA-M 0 N-Acetyl-L-histidine 10.95009562 259.1212838 C12253 0 UAJBMQOTHJIJOI-WBIUFABUSA-N 0 Ile-Thr-Pro-Pro 5.272370197 244.1063378 0 0 FEYHMSUYKIMUAL-UHFFFAOYSA-N 0 2-Dehydro-3-deoxy-D-gluconate 8.116894023 545.2858686 0 0 0 0 N-(1-Deoxy-1-fructosyl)isoleucine 12.72105039 471.2337039 0 0 0 0 D-Glucono-1,5-lactone 6.304625169 198.0796171 C14742 0 UBUCNCOMADRQHX-UHFFFAOYSA-N 0 Protoporphyrin 6.259812409 329.1591887 0 0 LBQHWKXYCPTTPS-WTPAVHSTSA-N 0 Pro-Val-Pro-Ser 5.272370197 244.1063378 0 0 FEYHMSUYKIMUAL-UHFFFAOYSA-N 0 Valyl-Arginine 4.546182046 495.3332218 C04230 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N HMDB10382 gamma-Glutamyl-beta-aminopropiononitrile 5.960563641 185.1054606 0 0 JVWWETLVTAAZCE-UHFFFAOYSA-N 0 PS(35:0) 4.154236735 118.0784213 C14395 0 XYLMUPLGERFSHI-UHFFFAOYSA-N HMDB59899 Lys-Pro-Pro 16.98132466 195.074554 C03752 0 UFYKDFXCZBTLOO-UHFFFAOYSA-N 0 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 15.4995064 275.1121072 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738 Nicotinamide D-ribonucleotide 14.47024425 244.0698643 C02067 0 PTJWIQPHWPFNBW-GBNDHIKLSA-N HMDB00767 N2-Fructopyranosylarginine 9.528286919 488.2277452 0 0 0 0 Calystegine C1 13.15415606 333.1540386 0 0 0 0 Asn-Thr-Pro-Pro 9.988719865 197.0802956 C02997 0 KBOJOGQFRVVWBH-ZETCQYMHSA-N HMDB32055 2-acetamidoglucal 7.363928586 426.2483891 0 0 0 0 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine 9.988719865 197.0802956 C02997 0 KBOJOGQFRVVWBH-ZETCQYMHSA-N HMDB32055 Ile-Ile-Ser 14.30616202 178.0479591 C00204 0 WPAMZTWLKIDIOP-UHFFFAOYSA-N HMDB01353 homomethionine 9.593407267 293.147801 0 0 VYGRYVGDPYFVCA-PZIRIOGLNA-N HMDB39780 LysoPC(18:0) 8.401283396 219.111004 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210 Apigenin 7-O-beta-D-glucoside 14.02087333 178.0479512 C00198 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N HMDB00150 N-(1-Deoxy-1-fructosyl)threonine 4.18104264 562.2586743 C02191 0 KSFOVUSSGSKXFI-UJJXFSCMSA-N HMDB00241 PS(32:0) 10.33583767 398.2169998 0 0 0 0 L-Tyrosine methyl ester 10.30054904 273.1803998 0 0 IBIDRSSEHFLGSD-UHFFFAOYSA-N HMDB29121 Harmalol 11.46729111 199.0959131 C06114 0 VQPVVWAFTIFKDD-LURJTMIESA-N HMDB60477 Hercynine 3.667281964 777.5528531 0 LMGP03010512 VSHKFIDBJONMQJ-AMAPPZPBSA-N 0 Chrysophanol 8-O-beta-D-glucoside 16.5662377 340.2114376 0 0 0 0 Laccarin 4.711368267 467.3017063 C04230 LMGP01050012 VXUOFDJKYGDUJI-OAQYLSRUSA-N HMDB10379 Succinyl proline 14.6178624 334.0569788 C00455 0 DAYLJWODMCOQEW-TURQNECASA-N HMDB00229 UDP-2,3-diacetamido-2,3-dideoxy-α-D-glucuronate 18.25671183 336.1648701 0 0 DLFIWFDONDYZKI-UHFFFAOYNA-N HMDB41541 Asn-Glu-Ile-Pro 9.91151768 191.0795797 0 0 GGOJRYWHKVYFQK-UHFFFAOYNA-N HMDB31346 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 12.86358234 427.2071607 0 0 0 0 Deoxyadenosine 11.41928781 203.0795889 0 0 LKFJQOCOGNNTCY-UHFFFAOYSA-N 0 Ala-Pro-Pro 9.258766384 195.0758395 C01300 0 CQQNNQTXUGLUEV-UHFFFAOYSA-N 0 7,8-Diaminononanoate 5.936848391 331.2110754 0 0 0 0 Caproylcholine 5.968436187 163.0668706 C17213 0 SFSJZXMDTNDWIX-UHFFFAOYSA-N HMDB30406 Octadecanamide 4.47396026 523.3643263 C04230 LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N HMDB10384 Phe-Pro-Pro 6.179479549 432.1060893 C04608 0 KMOUJOKENFFTPU-QNDFHXLGSA-N HMDB37340 2-chlorohexadecanol 13.29797842 281.1113492 0 0 JUBGLICOZRKBCO-UOCFKICONA-N HMDB37843 Semilepidinoside A 3.686603835 735.5057665 0 0 0 0 N-Acetylglutamine 6.259812409 329.1591887 0 0 LBQHWKXYCPTTPS-WTPAVHSTSA-N 0 Tributyl phosphate 6.103659106 195.0897294 C03404 0 MWZPENIJLUWBSY-VIFPVBQESA-N HMDB29217 Val-Arg 7.418845955 198.0795012 C06537 0 SATMZMMKDDTOSQ-UHFFFAOYSA-N HMDB29838 L-Tyrosyl-L-arginine 5.588928299 182.0845757 C09209 0 PSFDQSOCUJVVGF-UHFFFAOYSA-N HMDB35196 N-Hexadecanoylpyrrolidine 11.56406789 197.1166163 C05575 0 GPPYTCRVKHULJH-QMMMGPOBSA-O HMDB29422 GF 109203X 6.321648085 416.1111309 C10316 LMPK13040007 WMMOMSNMMDMSRB-JNHRPPPUSA-N HMDB39098 Dicyclohexyl disulfide 5.384317314 194.1057071 0 0 DAMBAJDWLIFTNW-UHFFFAOYSA-N HMDB41440 4-(Trimethylammonio)but-2-enoate 13.25924464 215.0795612 C11711 0 NEBOPDYAXPDYHQ-LURJTMIESA-N 0 Valyl-Histidine 16.89173584 662.0880694 0 0 0 0 Fasoracetam 12.00584673 471.2333334 0 0 0 0 ATP 16.361283 272.0299549 0 0 0 0 2 -(Butylamido)-4-hydroxybutanoic acid 7.525674037 251.1020493 C00559 0 OLXZPDWKRNYJJZ-RRKCRQDMSA-N HMDB00101 Ile-Arg 11.27147519 283.1534458 0 0 0 0 carbidopa 21.49169546 188.152636 C01037 0 KCEGBPIYGIWCDH-UHFFFAOYSA-N 0 N-Acetyl-L-glutamate 8.327166998 201.173046 0 0 0 HMDB13224 Cardiospermin 4.145878124 283.2877432 C13846 LMFA08010003 LYRFLYHAGKPMFH-UHFFFAOYSA-N HMDB34146 Hexadecasphinganine 5.936748126 359.1848029 0 0 0 0 Damascenine 9.522682699 204.1111885 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 N2-(D-1-Carboxyethyl)-L-arginine 21.49169546 188.152636 C01037 0 KCEGBPIYGIWCDH-UHFFFAOYSA-N 0 Rosiglitazone 7.275499988 276.2222135 0 LMFA05000460 BIKPLELGZLSTBN-UHFFFAOYSA-N 0 4,6,8-Trimethyl-2E,4E,6E,8E-undecatetraene 5.94477003 336.1324115 0 0 PVXWBKJKWJZGQJ-UHFFFAOYNA-N HMDB33107 5-Guanidino-2-oxopentanoate 10.36821041 188.0798614 0 0 KSMRODHGGIIXDV-UHFFFAOYSA-N HMDB06029 Lys-Gly 4.086440112 266.1649114 C14439 0 STCOOQWBFONSKY-UHFFFAOYSA-N 0 FMN 13.22979875 273.1803059 0 0 0 0 L-Citrulline 15.26804967 337.1752762 C02993 0 JXNRXNCCROJZFB-RYUDHWBXSA-N HMDB05768 N-Acetyl-D-glucosamine 5.384317314 194.1057071 0 0 DAMBAJDWLIFTNW-UHFFFAOYSA-N HMDB41440 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 4.143024849 309.3034009 0 0 ULDNZNZTSYZQKK-UHFFFAOYSA-N HMDB32740 Glycerol 1-propanoate 7.802539005 412.1902465 C11238 0 QMGUOJYZJKLOLH-UHFFFAOYSA-N 0 N-acetyl -D- glucosaminitol 16.14707296 275.1007051 0 0 ZFEGYUMHFZOYIY-NFSFVEDMSA-M 0 N-α-acetyl lysine methyl ester 7.423173856 230.116459 0 0 ODHAQPXNQDBHSH-UHFFFAOYSA-N HMDB41448 [PR] bacteriohopane-32,33,34,35-tetrol 10.45288268 143.0947331 C04114 0 GUYHPGUANSLONG-SNAWJCMRSA-N 0 L-N2-(2-Carboxyethyl)arginine 8.88676921 254.1380662 0 0 BNQVUHQWZGTIBX-UHFFFAOYSA-N HMDB29129 sn-Glycerol 3-phosphate 16.361283 272.0299549 0 0 0 0 trans-Hexadec-2-enoyl-CoA 4.902620443 196.1213134 C13311 0 GOWRRBABHQUJMX-MRVPVSSYSA-N 0 Enprofylline 16.76685528 506.9961021 C00002 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N HMDB00538 Shikimate 6.012503709 189.1002337 C11843 0 FWULQXYJOANGSS-UHFFFAOYSA-N 0 N5-Ethyl-L-glutamine 15.11906381 246.1217302 0 0 IYJILWQAFPUBHP-UHFFFAOYSA-N HMDB11166 [FA (16:2)] N-hexadecyl-ethanolamine 5.936748126 359.1848029 0 0 0 0 Methionyl-Hydroxyproline 12.79219474 287.1959247 0 0 0 0 Fructosamine 7.691082706 226.095503 0 0 TZFNLOMSOLWIDK-JTQLQIEISA-N HMDB14336 N2-Acetyl-L-aminoadipate 14.33561737 189.0638386 C00624 0 RFMMMVDNIPUKGG-YFKPBYRVSA-N HMDB01138 O-Acetyl-L-serine 16.18299359 275.100671 C08328 0 MQTLCYHUTVTHFO-MPVQUNCYSA-N 0 Ala-Val-Val-Pro 6.332099705 273.2669476 C13915 LMSP01040001 ZKLREJQHRKUJHD-JKSUJKDBSA-N 0 Ala-Glu-Asp-Ile 5.282226581 195.0896587 C10588 0 ZRWJIZYZTLTXJI-UHFFFAOYSA-N 0 1,3,5-trimethoxybenzene 16.90308004 246.1329542 C04137 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N 0 Ala-Leu-Trp-Asp 4.184902866 357.1149191 0 0 YASAKCUCGLMORW-UHFFFAOYSA-N HMDB05031 Choline phosphate 5.302616681 190.172258 0 LMFA11000056 JZGTWLFVABIERY-DAPBVTFJSA-N 0 Tadalafil 13.80781846 173.080138 C03771 0 ARBHXJXXVVHMET-UHFFFAOYSA-N HMDB04225 Acrylamide-acrylic acid resin 17.08175332 203.1271046 0 0 0 0 (S,S)-Np-Histidinylalanine 10.90541954 456.1048755 C00061 0 FVTCRASFADXXNN-SCRDCRAPSA-N HMDB01520 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 15.43357331 175.0957879 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904 FA (14:2) tetradecadienal 11.28611544 221.0900625 C00140 0 OVRNDRQMDRJTHS-RTRLPJTCSA-N HMDB00215 Leucyl-Threonine 10.96006351 216.0747396 0 0 IXTGTEFAVXEHRV-HRJJCQLASA-N 0 N-acetyl-(L)-arginine 5.136310683 148.0736409 0 0 AALUCPRYHRPMAG-UHFFFAOYNA-N HMDB31639 Phe-Arg 11.66161109 223.1057118 0 0 DWAICOVNOFPYLS-LXGUWJNJSA-N 0 Riboflavin cyclic-4',5'-phosphate 6.307432671 202.1318467 0 0 0 0 Ala-Leu-Gly-Pro 3.682454163 546.4650981 0 LMPR04000004 JMKBTQYGOKJMBJ-TVWNWXJJSA-N 0 Mannitol 13.44823657 246.1329355 C06655 0 OHWCFZJEIHZWMN-UHFFFAOYSA-N 0 PI(20:1) 15.04170158 172.0137667 C00093 0 AWUCVROLDVIAJX-GSVOUGTGSA-N HMDB00126 [FA (14:2)] 5,8-tetradecadienal 5.153979123 501.6650801 C05272 LMFA07050020 JUPAQFRKPHPXLD-OBWMFSMUSA-N HMDB03945 L-Threonine 16.85322147 258.0856842 C05131 0 AHPWEWASPTZMEK-PEBGCTIMSA-N HMDB02331 8-Oxodeoxycoformycin 9.812178115 194.0804706 0 0 SIQPXVQCUCHWDI-UHFFFAOYSA-N HMDB14962 3-(Pyrazol-1-yl)-L-alanine 13.93773473 174.0529106 C00493 0 JXOHGGNKMLTUBP-HSUXUTPPSA-N HMDB03070 5'-methylthioformycin 9.568730258 173.0688899 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 D-Apiitol 12.99856669 174.1005199 C01047 0 DATAGRPVKZEWHA-YFKPBYRVSA-N 0 ADP 4.192538575 299.2825656 C16512 LMFA08040013 HXYVTAGFYLMHSO-UHFFFAOYSA-N HMDB02100 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 11.26361958 262.098848 0 0 SQTUSSZUUTULQX-UHFFFAOYSA-N HMDB28974 Dap 13.25579907 179.0794487 0 0 IXZISFNWUWKBOM-ARQDHWQXSA-N HMDB02030 (-)-Camphor 19.95155187 203.0794589 C12986 0 FTTGAAZKBNZDCZ-LURJTMIESA-N 0 Vinylacetylglycine 10.69883592 147.0532234 C00979 0 VZXPDPZARILFQX-BYPYZUCNSA-N HMDB03011 Lys-Thr 5.97677535 384.2374341 0 0 0 0 N-(3-acetamidopropyl)-4-aminobutanal 10.34958239 446.2014696 0 0 0 0 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 5.954140534 168.0787197 D01792 0 LKUDPHPHKOZXCD-UHFFFAOYSA-N HMDB59963 (3R,7R)-1,3,7-Octanetriol 8.924000266 503.2382022 0 0 0 0 Phosphoenolpyruvate 9.568730258 173.0688899 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 Heptanoylcholine 14.47027674 183.0661225 C00588 0 YHHSONZFOIEMCP-UHFFFAOYSA-O HMDB01565 Valyl-Leucine 4.48593618 389.137714 0 0 WOXKDUGGOYFFRN-IIBYNOLFSA-N HMDB14958 L-Serine 15.43357331 175.0957879 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904 Ile-Pro-Val 6.279413567 143.0582963 0 0 RNIHAPSVIGPAFF-UHFFFAOYSA-N HMDB32161 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 12.24436281 242.1016049 0 0 MYLPOAPVPIJSGR-UHFFFAOYNA-N HMDB40249 (S)-ATPA 4.158517931 190.1722238 0 LMFA11000055 PEQDBIZKCMKPKU-VTCWLERASA-N 0 3-Methylcrotonylglycine 9.568730258 173.0688899 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 Aspartyl-L-proline 6.540496893 236.1274183 C13709 0 FFBDFADSZUINTG-UHFFFAOYSA-N 0 Gln-Leu-Thr-Pro 4.166397951 208.1827974 0 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N 0 Ile-Ile 6.388470104 232.1423941 0 0 LRKCBIUDWAXNEG-UHFFFAOYSA-N HMDB28939 2,3-Dimethylmaleate 14.25026028 216.1223174 0 0 SNEIUMQYRCDYCH-LURJTMIESA-N HMDB04620 decanamide 6.103659106 195.0897294 C03404 0 MWZPENIJLUWBSY-VIFPVBQESA-N HMDB29217 Lauroyl diethanolamide 12.59331824 321.1802023 0 0 OZILORBBPKKGRI-RYUDHWBXSA-N 0 5-Methylcytidine 11.15626696 438.094203 C16071 0 CVZKYDYRJQYYDJ-SCRDCRAPSA-N HMDB59614 Glutathione 7.82905093 356.2060907 0 0 0 0 Nicotinate 13.88684974 182.0791002 C00392 0 FBPFZTCFMRRESA-UHFFFAOYSA-N HMDB00765 [SP hydroxy,hydroxy,methyl(10:2/2:0)] 6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol 13.09993181 384.1217168 C00021 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N HMDB00939 Nalpha-Methylhistidine 4.77058467 626.3433232 0 LMGP06050019 ZKGGMMGBNKHRSC-HRKIMKBESA-N 0 N-Undecanoylglycine 5.497802857 208.1827864 0 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N 0 [FA (18:0)] N-(9Z-octadecenoyl)-ethanolamine 14.22070552 119.0582778 C00188 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB00167 Metharbital 6.012503709 189.1002337 C11843 0 FWULQXYJOANGSS-UHFFFAOYSA-N 0 L-Aspartate 11.15903837 266.1015917 C02957 0 PNAAOYLIDNSLKV-NBEYISGCSA-N 0 4-amino-MX 14.42084022 174.0641191 C00439 0 NRXIKWMTVXPVEF-BYPYZUCNSA-N HMDB00854 Ammodendrine 15.58349966 155.0695552 C01162 0 PIGOPELHGLPKLL-YFKPBYRVSA-N 0 Fibrin 6.185429891 297.0896459 0 0 MKHSXTZLSSHHQZ-KYWMRQPGSA-N 0 (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 9.913469781 136.0735993 C01569 0 SDXWEZQDLHNYFR-BYPYZUCNSA-N 0 4-Carboxymethyl-3-methylbut-2-en-1,4-olide 15.22349462 427.0298278 C00008 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N HMDB01341 Lysyl-Histidine 5.97990949 256.1059901 C15497 0 MAKBMGXNXXXBFE-TURQNECASA-N HMDB11648 3-Ketosphingosine 7.427235221 109.0640292 0 0 VHNQIURBCCNWDN-UHFFFAOYSA-O 0 3-Acetamidobutanal 5.489236834 152.1201605 C00809 0 DSSYKIVIOFKYAU-UHFFFAOYSA-N 0 Temurin 9.067580235 143.058277 0 0 MGICTTHNDAIMFI-UHFFFAOYSA-N HMDB00894 Linatine 15.47089266 247.1532739 0 0 0 0 Ile-Val 7.361874977 186.136878 0 0 0 0 N-Acetyl-L-leucine 14.624394 181.0375564 C06050 0 JTWNWNJMNSJYDL-UHFFFAOYSA-N HMDB06954 Deoxycytidine 14.25026028 216.1223174 0 0 SNEIUMQYRCDYCH-LURJTMIESA-N HMDB04620 N-Formyl-L-glutamate 4.555524312 162.1256407 0 0 NGACGNKKNNNNHK-UHFFFAOYNA-N HMDB33625 PS(34:0) 18.21373759 167.9824221 C00074 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N HMDB00263 Ala-Ala-Cys-Cys 6.026881637 215.188583 0 0 0 HMDB13239 L-Isoleucine 5.274313844 230.1630943 0 0 XCTHZFGSVQBHBW-UHFFFAOYSA-N HMDB29131 Leucyl-Histidine 15.46215473 105.0426143 C00065 0 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187 (1R,4S)-fenchan-2-one 14.46501002 89.04770056 C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161 Ala-Pro-Ser 5.292877034 327.215884 0 0 0 0 [FA amino(14:0)] 2-amino-tetradecanoic acid 10.82181032 226.1066408 C06486 0 0 HMDB12482 D-Proline 16.90308004 246.1329542 C04137 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N 0 Pentylbenzene 7.407673447 228.1111 C13733 0 PIXJURSCCVBKRF-LURJTMIESA-N 0 N5-acetyl-N5-hydroxy-L-ornithine 14.75874886 157.0739234 0 0 PFWQSHXPNKRLIV-UHFFFAOYSA-N HMDB00459 3-Dehydroxycarnitine 14.44958828 155.0695197 C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177 Coformycin 15.38740975 230.0903165 0 0 UKGGPJNBONZZCM-WDSKDSINSA-N HMDB02335 4-Guanidinobutanoate 14.50426892 188.1161324 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 L-Glutamate methylester 7.607262741 457.2537381 0 0 0 0 N-Ethylmaleimide 5.108341392 244.1787335 0 0 0 0 4,8-Dimethyl-1,3E,7-nonatriene 13.22967531 144.0422855 C00922 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N HMDB36232 1-carboxymethylpyridinium 4.535929314 171.1623402 0 LMFA08010005 TUTWLYPCGCUWQI-UHFFFAOYSA-N 0 Leu-Gly-Pro 5.302569451 287.2460899 0 0 AOMUHOFOVNGZAN-UHFFFAOYSA-N HMDB32358 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate 10.57989838 257.1012145 0 0 ZAYHVCMSTBRABG-JXOAFFINSA-N HMDB00982 Ile-Pro-Ser 14.2296887 307.0838608 C00051 0 RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB00125 methyl pyruvate 7.770008605 123.0320502 C00253 0 PVNIIMVLHYAWGP-UHFFFAOYSA-N HMDB01488 N4-Acetylaminobutanal 4.180994845 287.2460871 0 LMSP01080049 SEUBYHFHBZVRCC-QGAIPKOMSA-N 0 Creatine 16.482972 303.1546031 0 0 0 0 L-Ornithine 7.543118843 169.0851565 C03298 0 CYZKJBZEIFWZSR-LURJTMIESA-N 0 Gly-Pro-Pro 7.770008605 123.0320502 C00253 0 PVNIIMVLHYAWGP-UHFFFAOYSA-N HMDB01488 Valyl-Valine 4.481632996 243.1834771 0 0 0 HMDB13286 (2R,4S)-2,4-Diaminopentanoate 4.178183331 325.2981236 0 LMFA08040015 BOWVQLFMWHZBEF-KTKRTIGZSA-N HMDB02088 CHAPS 7.415068224 198.1004664 0 0 FWJKNZONDWOGMI-UHFFFAOYSA-N HMDB14606 Ala-Val-Gly-Pro 15.10235001 133.0375277 C00049 0 CKLJMWTZIZZHCS-REOHCLBHSA-N HMDB00191 4-Imidazolone-5-propanoate 12.82423019 172.0848121 0 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N HMDB00721 2-hydroxymethylolanzapine 4.866976298 267.1219438 0 0 PWFQZSWKBRPKJI-UHFFFAOYSA-N HMDB61009 FA (16:2) 5.99903247 208.1575857 C10125 0 APKLQIQRPUDADG-GFCCVEGCSA-N 0 d-biotin d-sulfoxide 14.84432719 145.0851478 C00290 0 BWGVNKXGVNDBDI-UHFFFAOYSA-N 0 Ile-Thr 9.74142458 230.0902976 0 0 CQSIXFHVGKMLGQ-UHFFFAOYNA-N HMDB29756 Cordycepin 13.94297516 156.0422784 C04558 0 GXEVIPDDAUJTCF-UHFFFAOYSA-N 0 PE(34:2) 15.46672066 283.1644718 0 0 IGRMTQMIDNDFAA-UHFFFAOYSA-N HMDB28953 PE(30:1) 4.205561444 297.2668133 C06121 LMSP01010002 VWTPJNGTEYZXFV-ZWKQNVPVSA-N 0 5,6-Dihydrothymine 6.225531322 129.078994 0 0 SOYLQPBXNGCSNB-UHFFFAOYSA-N HMDB59649 [PR] (+)-exo-5-Hydroxycamphor 10.69247769 224.0909641 0 0 QGDOQULISIQFHQ-UHFFFAOYSA-N HMDB04328 sn-glycero-3-Phosphocholine 11.60830446 259.1168463 C05939 0 KWWHDNLMGLRNRN-NKWVEPMBSA-N HMDB38516 Gamma-glutamyl-Histidine 5.936118561 230.1630627 0 0 BCXBIONYYJCSDF-CIUDSAMLSA-N 0 Thr-Pro-Pro 7.368018166 173.1052579 C02710 0 WXNXCEHXYPACJF-ZETCQYMHSA-N HMDB11756 Ribothymidine 9.840103419 227.0906309 C00881 0 CKTSBUTUHBMZGZ-SHYZEUOFSA-N HMDB00014 Ile-Pro-Tyr 15.00580527 175.0480851 C01045 0 ADZLWSMFHHHOBV-BYPYZUCNSA-N HMDB03470 4-Aminobutanoate 3.673854075 763.5364054 0 0 WZFUPCSEUKNOBF-AARKOHAPSA-N HMDB12376 quinonoid dihydro-(6H)-biopterin 15.41161499 366.1031909 0 0 0 0 Asn-Pro 10.8332371 131.0946399 C00407 LMFA01100047 AGPKZVBTJJNPAG-WHFBIAKZSA-N HMDB00172 Pro-His 11.15903837 266.1015917 C02957 0 PNAAOYLIDNSLKV-NBEYISGCSA-N 0 N-Lactoyl ethanolamine 6.453626429 268.1535587 0 0 XWOBNBRUDDUEEY-UHFFFAOYSA-N HMDB28931 (2S,4S)-Monatin 4.195227189 152.1201292 0 LMPR0102120031 0 0 1-deoxyxylonojirimycin 10.91740229 273.1324857 0 0 0 0 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 4.240349993 243.2198437 0 LMFA01100007 BVXKPGXJOLWHFI-UHFFFAOYSA-N 0 Gly-Arg 5.292877034 327.215884 0 0 0 0 3-Methylguanine 20.67965225 115.0633358 C00763 0 ONIBWKKTOPOVIA-SCSAIBSYSA-N HMDB03411 alpha-Ribazole 4.16519749 148.1252066 0 0 PWATWSYOIIXYMA-UHFFFAOYSA-N HMDB59834 3-nitro-2-pentanol 13.64664089 190.0953683 0 0 0 0 L-isoleucyl-L-proline 5.976190186 145.1102863 C05543 0 JHPNVNIEXXLNTR-UHFFFAOYSA-N HMDB06831 Secobarbital 14.82875251 284.1120809 C01677 0 YOOVTUPUBVHMPG-LODYRLCVSA-N 0 Deoxyguanidinoproclavaminic acid 14.4840704 145.0851348 C01035 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N HMDB03464 NADP+ 10.50978073 161.0688152 C05016 0 SEWIYICDCVPBEW-BYPYZUCNSA-N 0 Brunfelsamidine 7.606022318 125.047683 C02441 0 HDFGOPSGAURCEO-UHFFFAOYSA-N 0 Glycyl-leucine 4.181282375 150.1408529 0 LMFA11000037 LUKZREJJLWEWQM-YRNVUSSQSA-N HMDB35792 (S)-1-Pyrroline-5-carboxylate 19.95750585 137.0476819 0 0 GJJPLKJBULCRQI-UHFFFAOYSA-N 0 L-Lysine 1,6-lactam 20.67965225 115.0633358 C00763 0 ONIBWKKTOPOVIA-SCSAIBSYSA-N HMDB03411 tropine 6.185429891 297.0896459 0 0 MKHSXTZLSSHHQZ-KYWMRQPGSA-N 0 Ile-Ile-Pro 7.603294008 285.1688612 C01833 0 YFBBUHJJUXXZOF-UWVGGRQHSA-N 0 Ile-Ser 3.792165987 979.5299508 C13892 0 FPQIENQTTUVFMM-DHTCHAQCSA-N 0 Val-Pro 14.75874886 157.0739234 0 0 PFWQSHXPNKRLIV-UHFFFAOYSA-N HMDB00459 Choline 8.046599065 315.179417 0 0 0 0 Ala-Asn-Pro-Pro 5.136910914 102.031699 0 0 CWKLZLBVOJRSOM-UHFFFAOYSA-N 0 7-Methylguanine 7.411681015 129.0789771 C05936 0 DDSLGZOYEPKPSJ-UHFFFAOYSA-N HMDB04226 Thiamin diphosphate 14.22083418 131.0694768 C00300 0 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB00064 Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 16.14707296 275.1007051 0 0 ZFEGYUMHFZOYIY-NFSFVEDMSA-M 0 Imidazol-5-yl-pyruvate 22.07013256 132.0898744 C00077 0 AHLPHDHHMVZTML-BYPYZUCNSA-N HMDB00214 Adenine 11.82487816 269.1375472 0 0 0 0 Imidazol-4-ylacetate 5.970748748 216.1473775 0 0 KRNYOVHEKOBTEF-UHFFFAOYSA-N HMDB29140 Adenosine 20.71493699 132.0898717 C03943 0 PCEJMSIIDXUDSN-IUYQGCFVSA-N 0 Prolylhydroxyproline 8.306557229 614.3964313 C11321 0 UMCMPZBLKLEWAF-BCTGSCMUSA-N 0 Ala-Ala-Asn-Pro 8.641633673 342.1902977 0 0 0 0 Histidinyl-Threonine 11.86743911 117.078972 C00183 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883 Cuauhtemone 11.09679547 156.0534781 C03680 0 HEXMLHKQVUFYME-UHFFFAOYSA-N HMDB01014 psicoselysine 10.43588604 328.1357523 0 0 FPDIERBPQFAFSI-UHFFFAOYSA-N HMDB60987 Ile-Leu-Pro 6.137938787 102.0316901 C00109 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB00005 Cumene 4.139221266 252.2089052 0 LMFA01030109 RVEKLXYYCHAMDF-AOSYACOCSA-N 0 2-Aminobutan-4-olide 7.417422648 260.0830981 0 0 KCSKCIQYNAOBNQ-YBSFLMRUSA-M 0 me-iP 7.418349989 232.1422853 0 0 0 0 (3R)-hydroxy-N-acetyl-(L)-arginine 11.08824593 251.1018111 C08431 0 OFEZSBMBBKLLBJ-BAJZRUMYSA-N 0 3-Butynoate 4.001316056 715.5151203 0 0 HBZNVZIRJWODIB-NHCUFCNUSA-N HMDB08928 Cohibin A 4.004284755 661.4681767 0 0 0 0 Succinyladenosine 14.1455991 128.0585631 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079 L-Carnitine 4.351787629 168.1150072 C03448 LMPR0102120010 DJQYBVLXBVJHMU-UHFFFAOYSA-N 0 1-Pyrroline-2-carboxylate 11.07418902 301.1637276 C02487 0 GREPICCJTJBJKO-KCJUWKMLSA-N 0 Thymine 13.83784249 257.1027937 C00670 0 SUHOQUVVVLNYQR-MRVPVSSYSA-O HMDB00086 6-deoxy-5-ketofructose-1-phosphate 5.032710794 210.1368196 0 0 SZJNCZMRZAUNQT-UHFFFAOYSA-N HMDB34276 Fagomine 11.91794535 283.1280197 0 0 JZOYFBPIEHCDFV-UHFFFAOYSA-N HMDB29151 N-Acetyl-D-glucosaminate 5.032710794 210.1368196 0 0 SZJNCZMRZAUNQT-UHFFFAOYSA-N HMDB34276 UDP-N-acetylmuramate 11.51395823 313.1637238 0 0 0 0 3-Ureidoisobutyrate 15.16970633 258.085151 0 0 DWRXFEITVBNRMK-JXOAFFINSA-N HMDB00884 Hydroxypropionylcarnitine 6.054782114 391.2106607 0 0 0 0 ZAPA 5.99903247 208.1575857 C10125 0 APKLQIQRPUDADG-GFCCVEGCSA-N 0 ε-aminocaproamide 15.48194812 257.1375186 0 0 0 0 7-Aminomethyl-7-carbaguanine 13.83784249 257.1027937 C00670 0 SUHOQUVVVLNYQR-MRVPVSSYSA-O HMDB00086 Valyl-Methionine 14.9629132 103.0633117 C00334 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N HMDB00112 4-[N-γ-L-glutamyl-)-p-(β-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan 9.419319162 238.1065471 0 0 0 0 Ile-Lys-Pro 10.71988024 229.1062184 0 0 0 0 ADP ribose 1'',2''-phosphate 12.16114377 252.1221942 0 0 0 0 Furfural diethyl acetal 9.419319162 238.1065471 0 0 0 0 3-Methylbutanoic acid 6.158275633 133.073863 0 0 RZCHTMXTKQHYDT-UHFFFAOYSA-N HMDB32356 PS(36:0) 8.592214496 292.1060829 0 0 RMLYXMMBIZLGAQ-UHFFFAOYNA-N HMDB41309 Glu-Ile-Pro 15.09855067 133.0738618 0 0 RMCNETIHECSPMZ-UHFFFAOYSA-O 0 Gamma-Glutamyltyrosine 9.087150986 230.1054805 0 0 ZUPHXNBLQCSEIA-UHFFFAOYNA-N HMDB37942 L-Glutamate 5-semialdehyde 17.04212587 231.1330898 0 0 0 0 Glycerophosphoglycerol 12.03146385 165.0650237 C02230 0 XHBSBNYEHDQRCP-UHFFFAOYSA-N HMDB01566 1-Methyl-1,3-cyclohexadiene 7.804854377 278.1267303 C05775 0 HLRUKOJSWOKCPP-SYQHCUMBSA-N HMDB11112 meso-2,6-Diaminoheptanedioate 7.412769198 133.0738603 0 0 CHOTTWGZEKCPHA-UHFFFAOYSA-N 0 Thr-Arg 6.609160821 228.1473367 0 0 BBIXOODYWPFNDT-UHFFFAOYSA-N HMDB11174 alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 6.024715188 168.0898425 C11846 0 NFYRGJUKSGFWQF-LURJTMIESA-N 0 delta1-Piperideine-2-carboxylate 7.33001638 238.1317528 0 0 KQPKPCNLIDLUMF-UHFFFAOYSA-N HMDB14562 N-Decanoylglycine 14.27565162 228.1222551 C06656 0 UYADDEKIZFRINK-LURJTMIESA-N 0 Asp-Arg 16.8878302 743.0763097 C00006 0 XJLXINKUBYWONI-NNYOXOHSSA-O HMDB00217 Cys-Gly 15.07231216 109.0639736 C10133 0 XVEVWOAHSYZRQE-UHFFFAOYSA-N 0 Val-Pro-Pro 8.688016416 188.1160885 C02155 0 DKEXFJVMVGETOO-LURJTMIESA-N HMDB00759 N-Succinyl-L-glutamate 9.495099175 113.0476514 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 Glu-Pro-Thr 14.26167611 128.0949271 C02837 0 BOWUOGIPSRVRSJ-YFKPBYRVSA-N 0 Glu-Pro-Pro 28.36105161 141.1153236 C00729 0 CYHOMWAPJJPNMW-DHBOJHSNSA-O 0 Acetyl-CoA 5.323276419 341.2313714 0 0 0 0 CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0]) 8.271313208 218.1266034 0 0 0 0 Ala-Ala-Cys-Pro 7.42102641 214.1316829 0 0 AWJGUZSYVIVZGP-YUMQZZPRSA-N 0 2-Ethylhexyl phthalate 20.72893404 103.0996819 C00114 0 OEYIOHPDSNJKLS-UHFFFAOYSA-N HMDB00097 Ile-Pro-Thr 11.17732642 397.1960316 0 0 0 0 Ile-Ile-Pro-Val 12.3658995 165.0650147 C02242 0 FZWGECJQACGGTI-UHFFFAOYSA-N HMDB00897 3-Hydroxyhexobarbital 9.495099175 113.0476514 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 14.07061819 424.0370231 C00068 0 AYEKOFBPNLCAJY-UHFFFAOYSA-O HMDB01372 Gln-Pro 5.984512838 237.0636476 0 0 YPPHXVJCTQPTBV-UHFFFAOYSA-N HMDB38942 [ST Oxo(3:0)] 3-Oxochola-1,4,6-trien-24-oic Acid 10.65927262 154.0377924 C03277 0 JEJNWEREQWMOHB-UHFFFAOYSA-N 0 Met-Val 9.171764905 135.0544568 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 gamma-Glutamyl-Se-methylselenocysteine 6.579549008 126.042931 0 0 PRJKNHOMHKJCEJ-UHFFFAOYNA-N HMDB60261 Ile-Met-Ser 8.566995116 267.0966736 C00212 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB00050 Montecristin 10.47352781 228.1109359 0 0 ONPXCLZMBSJLSP-CSMHCCOUSA-N HMDB06695 Cohibin C 12.71157162 371.1803657 0 0 0 0 Maculosin 11.16444002 256.117072 0 0 WRPDZHJNLYNFFT-UHFFFAOYSA-N HMDB28895 Daminozide 4.048736729 252.1724591 C09645 0 JYWBCQDZTOFWOI-TUVASFSCSA-N 0 Ala-Cys-Arg-His 21.00976922 308.1582366 0 0 BFSYFTQDGRDJNV-ONJAQYSBSA-O 0 1-Hydroxypyrene 5.816193404 341.2313334 0 0 0 0 Ile-Ala-Pro 4.204016674 120.0938554 C14396 0 RWGFKTVRMDUZSP-UHFFFAOYSA-N HMDB34029 indole-3-acetyl-valine 11.17746604 101.0476423 C02926 0 QJPWUUJVYOJNMH-UHFFFAOYSA-N HMDB29387 [PC(6:2)] 1-hexyl-sn-glycero-3-phosphocholine 6.2061342 122.0479749 C01950 0 IBBMAWULFFBRKK-UHFFFAOYSA-N 0 alpha,beta-Dihydroxyethyl-TPP 8.566995116 267.0966736 C00212 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB00050 Cys-Lys-Gly-His 8.306557229 614.3964313 C11321 0 UMCMPZBLKLEWAF-BCTGSCMUSA-N 0 N-ethylsuccinimide 12.63647104 232.1170663 0 0 YBWBVAVHEWQYMK-GDVGLLTNSA-N 0 Stigmatellin Y 13.29043491 84.02109602 C06144 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N 0 Ala-Val-Gly-His 3.677679478 548.4802364 0 0 GFUJWCRMULHYHE-QOCHGBHMNA-N HMDB31168 Lithocholate3-O-glucuronide 14.68032514 383.1075633 0 0 VKGZCEJTCKHMRL-VWJPMABRSA-N HMDB00912 Balofloxacin 12.6482499 161.1051234 C00487 0 PHIQHXFUZVPYII-UHFFFAOYSA-O HMDB00062 Myxochlin B 6.12649915 113.0476326 C03564 0 RHTAIKJZSXNELN-UHFFFAOYSA-N HMDB06875 5-Oxo-1,2-campholide 7.420255572 126.0429311 C00178 0 RWQNBRDOKXIBIV-UHFFFAOYSA-N HMDB00262 threo-Syringoylglycerol 16.10381877 242.0190579 0 0 0 0 9-methylthiononylhydroximate 12.63647104 232.1170663 0 0 YBWBVAVHEWQYMK-GDVGLLTNSA-N 0 CoA 11.76073133 147.089477 C10144 0 YZNNBIPIQWYLDM-HSUXUTPPSA-N HMDB33453 gamma-L-Glutamyl-L-cysteine 14.08044912 237.0847458 C01133 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N 0 3,6-Dideoxy-L-galactose 16.14803874 679.1024097 C01050 0 NQBRVZNDBBMBLJ-MQTLHLSBSA-N HMDB11720 N-Acetyl-L-phenylalanine 7.704694885 146.0690738 C05100 0 PHENTZNALBMCQD-UHFFFAOYSA-N HMDB02031 Orotate(Fragment) 13.29043491 84.02109602 C06144 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N 0 Asp-Cys-Cys-Ser 7.564675307 233.1262079 0 0 0 HMDB13125 Leucyl-Hydroxyproline 13.58386508 146.0149275 C13695 0 QEYNZJBVNYDZKZ-UPHRSURJSA-N 0 GDP 7.513661309 130.1105444 0 0 0 0 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6- diaminopimelate 19.42717881 179.0806197 C16675 0 MEYMBLGOKYDGLZ-UHFFFAOYSA-N HMDB11690 alpha-D-Galactosyl-N-acetyllactosamine 5.276411408 248.1193332 0 0 YSGSDAIMSCVPHG-UHFFFAOYSA-N HMDB29133 Phe-Gly-Pro-Pro 7.407036124 375.1794453 0 0 0 0 CTP 10.22014751 356.2421756 0 0 0 0 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine 16.83553066 621.0271139 0 0 NPSPRYXPOGPCPM-PNUFQSOHSA-N HMDB11671 GTP 7.415116047 313.1999762 0 0 0 0 CDP 5.86367761 170.0942002 C14280 0 SEILDMUKBMYIEZ-UHFFFAOYSA-N 0 FAD 5.299312048 102.0680458 C08262 LMFA01020181 GWYFCOCPABKNJV-UHFFFAOYSA-N HMDB00718 GMP 3.662356753 791.5671554 0 0 TZCPCKNHXULUIY-RGULYWFUSA-N HMDB12378 UDP-N-acetyl-D-galactosamine 11.34607801 357.1897636 0 0 0 0 LysoPE(18:1) 13.9012049 310.1162898 0 0 VVLXCWVSSLFQDS-QWRGUYRKSA-N HMDB11741 CMP 9.74142458 230.0902976 0 0 CQSIXFHVGKMLGQ-UHFFFAOYNA-N HMDB29756 Glutathione disulfide 8.858046556 131.0581548 C01165 0 KABXUUFDPUOJMW-BYPYZUCNSA-N HMDB02104 D-Glucosamine 6-phosphate 12.58396881 246.0504105 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0 Xanthosine 5'-phosphate 4.186270683 94.07818864 0 0 QMFJIJFIHIDENY-UHFFFAOYSA-N HMDB31532 Ala-Val-Asp-Ser 22.73981757 190.0952319 C00680 0 GMKMEZVLHJARHF-SYDPRGILSA-N 0 Valyl-Phenylalanine 15.4298654 275.1591722 0 0 0 0 UMP 4.226355067 248.1985889 0 0 PXWCUJRVSZCPHE-UHFFFAOYNA-N HMDB32181 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 6.078496832 127.0632387 C04092 0 GEJXSVNGWOSZPC-UHFFFAOYSA-N HMDB01084 UTP 4.684340182 229.1676245 0 0 0 HMDB13267 IMP 17.99534922 289.1384087 0 0 0 0 Apigenin 14.19093297 178.0410779 C01419 0 ZUKPVRWZDMRIEO-VKHMYHEASA-N HMDB00078 Tetraacetylethylenediamine 7.41540631 311.184276 0 0 0 0 sn-glycero-3-Phosphoethanolamine 18.12967944 247.0692579 C05931 0 JCNBNOQGFSXOML-YFKPBYRVSA-N 0 L-beta-aspartyl-L-threonine 14.945667 345.153315 0 0 0 0 Glu-Thr 13.5169959 341.1584059 0 0 0 0 Ile-Ala 12.24753625 809.1264195 C00024 LMFA07050029 ZSLZBFCDCINBPY-KMYLAXNMSA-N HMDB01206 UDP 3.759613239 924.5120911 0 LMGP12070001 LNDZCACUIYQVRO-XWAAZOOPSA-N 0 FA (18:1) 15.7272387 360.1464137 0 0 0 0 3-Phospho-D-glycerate 7.157286791 278.1515446 C03343 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N HMDB13248 dADP 7.467541504 329.1947319 0 0 0 0 Subaphyllin 18.306279 717.2719498 C04489 0 HVRNKDVLFAVCJF-VJANTYMQSA-N HMDB12177 L-Glutamate 8.660748341 440.2993808 0 0 0 0 LL-2,6-Diaminoheptanedioate 7.627438512 252.1107098 C03068 0 CQIGOIONTHSZEA-UHFFFAOYSA-N 0 [FA trimethyl(13:2)] tridecadienoic acid 3.669155762 602.526677 0 LMGL02070004 QCHBHNNYXGOTCL-GXJVVETESA-N 0 CDP-DG(16:0/18:2(9Z,12Z)) 11.28685372 243.1216117 0 0 0 0 4-Oxoproline 3.963981362 368.2346945 0 LMST04010429 GFECBJJQSLNADT-IHMUCKAYSA-N 0 FA (18:3) 5.96205785 248.1191402 0 0 0 0 Leucyl-leucine 16.21958085 312.0220199 C05695 0 IEFQLTYCECVOLL-UHFFFAOYSA-N HMDB10716 L-gamma-glutamyl-L-isoleucine 16.21958085 312.0220199 C05695 0 IEFQLTYCECVOLL-UHFFFAOYSA-N HMDB10716 FA (12:1) dodecenoic acid 7.395318242 349.1671485 0 0 0 0 N-Acetylmethionine 3.665733333 574.4952201 0 0 ULFROYYCMRNCTL-ACNZRUBCNA-N HMDB29795 Uridine 3.669197159 576.5108067 0 0 HVFRQLAWDLEDRL-FLFQWRMENA-N HMDB35397 Trp-Ala 5.462937731 260.1156552 C10605 0 LSGOTAXPWMCUCK-RYUDHWBXSA-N 0 PIPES 7.506081056 160.0845146 C10996 0 NOQGZXFMHARMLW-UHFFFAOYSA-N 0 (S)-AMPA 15.21230809 485.215994 0 0 0 0 N-(6-Aminohexanoyl)-6-aminohexanoate 5.982653746 218.0727637 C14519 0 BIJNHUAPTJVVNQ-UHFFFAOYSA-N HMDB13139 Inosine 7.417994421 299.1839444 0 0 0 0 Bendiocarb 4.793166665 274.131304 0 0 AZEGJHGXTSUPPG-UHFFFAOYSA-M 0 Uracil 13.41927544 198.0935308 C11799 0 RGIDMSNTKAZSFO-UHFFFAOYSA-N 0 Xanthine 7.33001638 238.1317528 0 0 KQPKPCNLIDLUMF-UHFFFAOYSA-N HMDB14562 5-exo-Hydroxy-1,2-campholide 5.920722318 341.1960303 0 LMGP01060021 LLDGXUKSPUPSLV-UHFFFAOYSA-N 0 N-Acetyl-D-mannosaminolactone 5.462937731 260.1156552 C10605 0 LSGOTAXPWMCUCK-RYUDHWBXSA-N 0 Cys-Cys-Cys-Gly 15.83990085 484.0572519 C13378 0 LXZUEFPJZTWGEL-UHFFFAOYSA-N 0 FA hydroxy(20:3) 15.39012938 443.1940759 0 0 0 0 Val-Tyr 4.67787444 127.0630321 0 0 GHAZCVNUKKZTLG-UHFFFAOYSA-N 0 Tyrosyl-Valine 3.920541282 484.2812846 C12150 0 BXPDHYNAAYOQOQ-XBBODHJJSA-N 0 FA hydroxy(18:1) 13.12678793 382.1954615 0 0 0 0 10,11-dihydro-20-trihydroxy-leukotriene B4 5.280223573 552.3283767 0 0 GIQXKAXWRLHLDD-VOJQCDQYSA-N HMDB02513 Indolelactate 8.455284858 389.1740498 C13906 0 MGQLHRYJBWGORO-LLVKDONJSA-N 0 D-Gluconic acid 5.920722318 341.1960303 0 LMGP01060021 LLDGXUKSPUPSLV-UHFFFAOYSA-N 0 alpha-Irone 4.547290946 405.1888568 C06449 0 HQEULXXQFICACJ-UHFFFAOYSA-N 0 Pentanoate 5.280223573 552.3283767 0 0 GIQXKAXWRLHLDD-VOJQCDQYSA-N HMDB02513 2-C-Methyl-D-erythritol 4-phosphate 11.15626696 438.094203 C16071 0 CVZKYDYRJQYYDJ-SCRDCRAPSA-N HMDB59614 FA hydroxy(18:0) 5.773475866 182.0937633 C02952 LMPR0102120042 UDJVKSCOEHSXBZ-UHFFFAOYSA-N 0 Indolepyruvate 8.664157604 244.0938506 0 0 GIZSHQYTTBQKOQ-UHFFFAOYNA-N HMDB31237 Pyrophosphate 5.47783739 235.1056503 0 0 0 0 Fumarate 5.153141364 255.7053021 C00010 0 RGJOEKWQDUBAIZ-DRCCLKDXSA-N HMDB01423 Phenylpyruvate 14.18226043 250.0624088 C00669 0 RITKHVBHSGLULN-WHFBIAKZSA-N HMDB01049 FA oxo(9:0) oxo-nonanoic acid 6.143381035 148.0735812 C03348 0 KYPWIZMAJMNPMJ-OMMKOOBNSA-N 0 N-Acetyl-L-aspartate 5.551129091 207.0895516 C03519 0 CBQJSKKFNMDLON-JTQLQIEISA-N HMDB00512 Hexanoic acid 8.360623844 112.0272554 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 Glycerone phosphate 5.153979123 501.6650801 C05272 LMFA07050020 JUPAQFRKPHPXLD-OBWMFSMUSA-N HMDB03945 Sulfate 17.02802201 426.0885462 0 0 0 0 D-Glyceraldehyde 5.98599814 244.1426153 0 0 JCCZCUUYYHWRGX-UHFFFAOYSA-N HMDB28930 Urate 18.4595585 443.0248809 C00035 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N HMDB01201 METABOLITES_END #END