#METABOLOMICS WORKBENCH DovileAnderson_20250221_001926 DATATRACK_ID:5662 STUDY_ID:ST003778 ANALYSIS_ID:AN006206 PROJECT_ID:PR002356
VERSION 1
CREATED_ON 03-06-2025
#PROJECT
PR:PROJECT_TITLE SCFA biotherapy in humanized gnotobiotic mice by remodels mucosal homeostasis
PR:PROJECT_TITLE and metabolome
PR:PROJECT_TYPE Biomedical research
PR:PROJECT_SUMMARY In this experiment human stool donors from a clinical trial of a short chain
PR:PROJECT_SUMMARY fatty acid (SCFA)-yielding biotherapy (HAMSAB - high-amylose maize starch) in
PR:PROJECT_SUMMARY Type 1 Diabetes (T1D) patients were chosen based on their SCFA response.
PR:PROJECT_SUMMARY Individuals with a >two-fold increase in stool butyrate after the biotherapy
PR:PROJECT_SUMMARY were classified as ârespondersâ and <two-fold increase were classified as
PR:PROJECT_SUMMARY ânon-respondersâ. Four participant samples were chosen: 2x non-responders
PR:PROJECT_SUMMARY (donor A and B) and 2x responders (donor C and D). The post-biotherapy stool
PR:PROJECT_SUMMARY samples from the human donors were colonized into 4 groups of germ-free NOD
PR:PROJECT_SUMMARY mice. Colonised mothers mated with germ-free males and the pups studied. Stool
PR:PROJECT_SUMMARY collection was from the pups at 7-9 weeks and used for metabolomics. All the
PR:PROJECT_SUMMARY mice were NOD/Lt mice (model of type 1 diabetes). The aim for this dataset is to
PR:PROJECT_SUMMARY characterize the different microbial metabolites in response to the human donor
PR:PROJECT_SUMMARY microbiota from responders (donors C and D) vs non-responders (donors A and B).
PR:PROJECT_SUMMARY Age of the pups at stool collection time is not a factor in this study and T1D
PR:PROJECT_SUMMARY progression was not monitored because it is too early for its onset.
PR:INSTITUTE University of Queensland
PR:DEPARTMENT Frazer Institure
PR:LABORATORY Type 1 diabetes pathogenesis laboratory
PR:LAST_NAME Hamilton-Williams
PR:FIRST_NAME Emma
PR:ADDRESS 37 Kent Street, Brisbane Qld 4102 Australia
PR:EMAIL e.hamiltonwilliams@uq.edu.au
PR:PHONE +61 7 3443 6989
PR:FUNDING_SOURCE Juvenile Diabetes Research Foundation (JDRF) Australia (2-SRA-2019-703-M-B);
PR:FUNDING_SOURCE National Health and Medical Research Council (2002917, 2028813); JDRF
PR:FUNDING_SOURCE International (3-SRA-2019-730-S-B); JDRF Australia (201308399)
PR:PUBLICATIONS SCFA biotherapy delays diabetes in humanized gnotobiotic mice by remodeling
PR:PUBLICATIONS mucosal homeostasis and metabolome
PR:DOI http://dx.doi.org/10.21228/M83G0N
PR:CONTRIBUTORS Tillett BJ, Dwiyanto J, Secombe K, George T, Zhang V, Anderson D, Duggan E, Giri
PR:CONTRIBUTORS R, Loo D, Stoll T, Morrison M, Begun J, Hill MM, Gurzov EN, Bell K, Saad S,
PR:CONTRIBUTORS Barlow CK, Creek DJ, Chong CW, Mariño E, Hamilton-Williams EE
#STUDY
ST:STUDY_TITLE Human to mouse microbiota transfer model demonstrates disease-modifying effects
ST:STUDY_TITLE of the short-chain fatty acid biotherapy modified microbiota
ST:STUDY_TYPE Biomedical research
ST:STUDY_SUMMARY We used a human-to-mouse fecal microbiota transfer model to investigate whether
ST:STUDY_SUMMARY the functional changes in the human microbiota present after the Short-chain
ST:STUDY_SUMMARY fatty acid biotherapy (SCFA-biotherapy) could modify gut microbiome and thus
ST:STUDY_SUMMARY stool metabolome in pups. Oral delivery of a SCFA-yielding biotherapy in adults
ST:STUDY_SUMMARY with T1D was followed by increased SCFAs, altered gut microbiota and
ST:STUDY_SUMMARY immunoregulation, as well as delaying diabetes in preclinical models. Fecal
ST:STUDY_SUMMARY microbiota transfer demonstrated that the microbiota of SCFA-responders modified
ST:STUDY_SUMMARY gut bacteria metabolism in humanized gnotobiotic mice.
ST:INSTITUTE University of Queensland
ST:DEPARTMENT Frazer Institute
ST:LABORATORY Type 1 diabetes pathogenesis laboratory
ST:LAST_NAME Hamilton-Williams
ST:FIRST_NAME Emma
ST:ADDRESS 37 Kent Street, Brisbane Qld 4102 Australia
ST:EMAIL e.hamiltonwilliams@uq.edu.au
ST:PHONE +61 7 3443 6989
ST:SUBMIT_DATE 2025-02-21
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Mus musculus
SU:TAXONOMY_ID 10090
SU:GENOTYPE_STRAIN NOD/ShiLtJArc (NOD)
SU:AGE_OR_AGE_RANGE 7-9 weeks
SU:WEIGHT_OR_WEIGHT_RANGE NA
SU:HEIGHT_OR_HEIGHT_RANGE NA
SU:GENDER Female
SU:ANIMAL_ANIMAL_SUPPLIER Animal Resource Facility (Perth, WA, Australia)
SU:ANIMAL_HOUSING Translational Research Facility Gnotobiotic Facility
SU:ANIMAL_LIGHT_CYCLE NA
SU:ANIMAL_FEED at libidum, sterile
SU:ANIMAL_WATER at libidum, sterile
SU:ANIMAL_INCLUSION_CRITERIA germ free
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS - Blank_1 Sample source:Extraction solvent | treatment:Extraction solvent RAW_FILE_NAME(raw file name)=Blank_1
SUBJECT_SAMPLE_FACTORS - Blank_2 Sample source:Extraction solvent | treatment:Extraction solvent RAW_FILE_NAME(raw file name)=Blank_2
SUBJECT_SAMPLE_FACTORS - Blank_3 Sample source:Extraction solvent | treatment:Extraction solvent RAW_FILE_NAME(raw file name)=Blank_3
SUBJECT_SAMPLE_FACTORS - Blank_4 Sample source:Extraction solvent | treatment:Extraction solvent RAW_FILE_NAME(raw file name)=Blank_4
SUBJECT_SAMPLE_FACTORS - Blank_5 Sample source:Extraction solvent | treatment:Extraction solvent RAW_FILE_NAME(raw file name)=Blank_5
SUBJECT_SAMPLE_FACTORS - AC_522 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=AC_522
SUBJECT_SAMPLE_FACTORS - AD_522 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=AD_522
SUBJECT_SAMPLE_FACTORS - AE_522 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=AE_522
SUBJECT_SAMPLE_FACTORS - AH_524 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=AH_524
SUBJECT_SAMPLE_FACTORS - AI_524 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=AI_524
SUBJECT_SAMPLE_FACTORS - AL_525 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=AL_525
SUBJECT_SAMPLE_FACTORS - AQ_526 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=AQ_526
SUBJECT_SAMPLE_FACTORS - AR_526 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=AR_526
SUBJECT_SAMPLE_FACTORS - EW_615 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=EW_615
SUBJECT_SAMPLE_FACTORS - FC_615 Sample source:mice stool | treatment:Non_responder_donor A RAW_FILE_NAME(raw file name)=FC_615
SUBJECT_SAMPLE_FACTORS - AS_526 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=AS_526
SUBJECT_SAMPLE_FACTORS - AT_526 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=AT_526
SUBJECT_SAMPLE_FACTORS - CJ_571 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=CJ_571
SUBJECT_SAMPLE_FACTORS - CK_571 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=CK_571
SUBJECT_SAMPLE_FACTORS - CL_572 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=CL_572
SUBJECT_SAMPLE_FACTORS - CM_572 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=CM_572
SUBJECT_SAMPLE_FACTORS - CN_572 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=CN_572
SUBJECT_SAMPLE_FACTORS - CO_571 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=CO_571
SUBJECT_SAMPLE_FACTORS - CP_572 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=CP_572
SUBJECT_SAMPLE_FACTORS - CW_592 Sample source:mice stool | treatment:Non_responder_donor B RAW_FILE_NAME(raw file name)=CW_592
SUBJECT_SAMPLE_FACTORS - QC_1 Sample source:mice stool | treatment:pooled QC RAW_FILE_NAME(raw file name)=QC_1
SUBJECT_SAMPLE_FACTORS - QC_2 Sample source:mice stool | treatment:pooled QC RAW_FILE_NAME(raw file name)=QC_2
SUBJECT_SAMPLE_FACTORS - QC_3 Sample source:mice stool | treatment:pooled QC RAW_FILE_NAME(raw file name)=QC_3
SUBJECT_SAMPLE_FACTORS - QC_4 Sample source:mice stool | treatment:pooled QC RAW_FILE_NAME(raw file name)=QC_4
SUBJECT_SAMPLE_FACTORS - EH_642 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=EH_642
SUBJECT_SAMPLE_FACTORS - EJ_609 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=EJ_609
SUBJECT_SAMPLE_FACTORS - EL_645 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=EL_645
SUBJECT_SAMPLE_FACTORS - EN_648 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=EN_648
SUBJECT_SAMPLE_FACTORS - EP_648 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=EP_648
SUBJECT_SAMPLE_FACTORS - EQ_610 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=EQ_610
SUBJECT_SAMPLE_FACTORS - ER_610 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=ER_610
SUBJECT_SAMPLE_FACTORS - ET_611 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=ET_611
SUBJECT_SAMPLE_FACTORS - EU_611 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=EU_611
SUBJECT_SAMPLE_FACTORS - EV_611 Sample source:mice stool | treatment:Responder_donor C RAW_FILE_NAME(raw file name)=EV_611
SUBJECT_SAMPLE_FACTORS - CX_592 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=CX_592
SUBJECT_SAMPLE_FACTORS - CY_592 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=CY_592
SUBJECT_SAMPLE_FACTORS - DX_604 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=DX_604
SUBJECT_SAMPLE_FACTORS - EF_642 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=EF_642
SUBJECT_SAMPLE_FACTORS - EG_642 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=EG_642
SUBJECT_SAMPLE_FACTORS - EI_642 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=EI_642
SUBJECT_SAMPLE_FACTORS - EJ_645 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=EJ_645
SUBJECT_SAMPLE_FACTORS - EK_609 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=EK_609
SUBJECT_SAMPLE_FACTORS - EM_645 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=EM_645
SUBJECT_SAMPLE_FACTORS - EN_610 Sample source:mice stool | treatment:Responder_donor D RAW_FILE_NAME(raw file name)=EN_610
#COLLECTION
CO:COLLECTION_SUMMARY Stool was collected from female pups at 7-9 weeks old for metabolomics analysis
CO:SAMPLE_TYPE Feces
CO:STORAGE_CONDITIONS -80â
#TREATMENT
TR:TREATMENT_SUMMARY 6-week stool samples from four trial participants (donor A, B, C, D) were
TR:TREATMENT_SUMMARY selected. Stool samples were processed within an anaerobic chamber. Anaerobic
TR:TREATMENT_SUMMARY glycerol solution (phosphate buffered saline containing 12% glycerol and 0.1%
TR:TREATMENT_SUMMARY cysteine) was added to human stool and passed through a 70 um cell strainer. The
TR:TREATMENT_SUMMARY live bacterial cell count was determined using a BacLight Bacterial Viability
TR:TREATMENT_SUMMARY Kit (Thermo Fisher Scientific, Waltham, MA). Germ-free NOD/Lt females were
TR:TREATMENT_SUMMARY gavaged with 1.2 x 10^7 live bacteria. The colonized females were mated with
TR:TREATMENT_SUMMARY germ-free NOD males. Stool was collected from female pups at weeks 7 - 9 for
TR:TREATMENT_SUMMARY metabolite analyses.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Mouse fecal pellets (0.2 g) in 1 mL of 50 % acetonitrile were homogenized with
SP:SAMPLEPREP_SUMMARY metal beads for 10 minutes at 30 Hz (Retsch Mixer Mill MM400) at 4 oC.
SP:SAMPLEPREP_SUMMARY Homogenate was then centrifuged at 16,000 x g for 10 minutes at 4 oC and the
SP:SAMPLEPREP_SUMMARY supernatant removed and diluted with 50 % acetonitrile until the concentration
SP:SAMPLEPREP_SUMMARY was 2 mg dry weight/mL. These homogenates were extracted by adding cold methanol
SP:SAMPLEPREP_SUMMARY containing fully isotopically labelled internal standards (1:1000) 13C,15N-amino
SP:SAMPLEPREP_SUMMARY acid mixture (Cell Free Amino Acid Mixture - 13C,15N, Merck, Rathway, NJ, USA),
SP:SAMPLEPREP_SUMMARY 1 uM of buffers N-cyclohexyl-3-aminopropanesulfonic acid,
SP:SAMPLEPREP_SUMMARY (3-((3-cholamidopropyl) dimethylammonio)-1-propanesulfonate,
SP:SAMPLEPREP_SUMMARY piperazine-N,Nâ²-bis(2-ethanesulfonic acid) and 2 uM of the antioxidant
SP:SAMPLEPREP_SUMMARY butylated hydroxytoluene, and mixing at 4 °C for 1 hour. Following
SP:SAMPLEPREP_SUMMARY centrifugation at 14,000 x g for 10 mins, supernatants were transferred to an
SP:SAMPLEPREP_SUMMARY LC/MS vial for analysis. 10 uL injected on LCMS.
SP:PROCESSING_STORAGE_CONDITIONS -80â
SP:EXTRACT_STORAGE -80â
#CHROMATOGRAPHY
CH:METHODS_FILENAME Metabolomics_pHILIC_Parkville_v1.pdf
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000
CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um)
CH:COLUMN_PRESSURE 60 bar at starting conditions. 180 bar at %A
CH:COLUMN_TEMPERATURE 25 C
CH:FLOW_GRADIENT gradient started at 80%B, decreased linearly to 50%B over 15 min, then further
CH:FLOW_GRADIENT decreased linearly to 5%B over the next 3 min and stayed at 5%B for another 3
CH:FLOW_GRADIENT min, then increased linearly to 80%B over the next 3 min and equilibrated at
CH:FLOW_GRADIENT 80%B for 8 min, runtime 32 min
CH:FLOW_RATE 0.3 mL/min
CH:INJECTION_TEMPERATURE 4 C
CH:INTERNAL_STANDARD CAPS, CHAPS, PIPES
CH:SAMPLE_INJECTION 10 uL
CH:SOLVENT_A 100% water; 20 mM ammonium carbonate
CH:SOLVENT_B 100% acetonitrile
CH:ANALYTICAL_TIME 32 min
CH:CAPILLARY_VOLTAGE 4 kV
CH:OVEN_TEMPERATURE 25 C
CH:WASHING_BUFFER syringe wash 50% IPA
CH:SAMPLE_LOOP_SIZE 25 uL
CH:SAMPLE_SYRINGE_SIZE 25 uL
CH:RANDOMIZATION_ORDER yes
CH:CHROMATOGRAPHY_TYPE HILIC
#ANALYSIS
AN:LABORATORY_NAME Monash Proteomics and Metabolomics Platform
AN:ANALYSIS_TYPE MS
AN:ANALYSIS_PROTOCOL_FILE PQMS3-MPMF-WIN-0501_LCMS_data_acquisition_for_untargeted_metabolomics_analysis.pdf
AN:ACQUISITION_DATE 15/04/2022
AN:ACQUISITION_PARAMETERS_FILE Metabolomics_pHILIC_Parkville_v1.pdf
AN:SOFTWARE_VERSION XCalibur 4.6
AN:OPERATOR_NAME Dovile Anderson
AN:DETECTOR_TYPE Full scan
AN:DATA_FORMAT .RAW
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:MS_COMMENTS Full scan with polarity switching over 85 â 1275 m/z range at 35k resolution
MS:MS_COMMENTS with 1e6 AGC and 50 ms maximum injection time. IDEOM was used to process
MS:MS_COMMENTS untargeted data.
MS:ION_MODE NEGATIVE
MS:CAPILLARY_TEMPERATURE 300 C
MS:CAPILLARY_VOLTAGE 4 kV
MS:COLLISION_ENERGY NA
MS:COLLISION_GAS NA
MS:DRY_GAS_FLOW 50
MS:DRY_GAS_TEMP 120
MS:ION_SOURCE_TEMPERATURE 300 C
MS:ION_SPRAY_VOLTAGE 3.5 kV
MS:IONIZATION ESI
MS:MASS_ACCURACY 3 ppm
MS:PRECURSOR_TYPE [M+H]+
MS:SOURCE_TEMPERATURE 300
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS peak height
MS_METABOLITE_DATA_START
Samples Blank_1 Blank_2 Blank_3 Blank_4 Blank_5 AC_522 AD_522 AE_522 AH_524 AI_524 AL_525 AQ_526 AR_526 EW_615 FC_615 AS_526 AT_526 CJ_571 CK_571 CL_572 CM_572 CN_572 CO_571 CP_572 CW_592 QC_1 QC_2 QC_3 QC_4 EH_642 EJ_609 EL_645 EN_648 EP_648 EQ_610 ER_610 ET_611 EU_611 EV_611 CX_592 CY_592 DX_604 EF_642 EG_642 EI_642 EJ_645 EK_609 EM_645 EN_610
Factors Sample source:Extraction solvent | treatment:Extraction solvent Sample source:Extraction solvent | treatment:Extraction solvent Sample source:Extraction solvent | treatment:Extraction solvent Sample source:Extraction solvent | treatment:Extraction solvent Sample source:Extraction solvent | treatment:Extraction solvent Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor A Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:Non_responder_donor B Sample source:mice stool | treatment:pooled QC Sample source:mice stool | treatment:pooled QC Sample source:mice stool | treatment:pooled QC Sample source:mice stool | treatment:pooled QC Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor C Sample source:mice stool | treatment:Responder_donor D Sample source:mice stool | treatment:Responder_donor D Sample source:mice stool | treatment:Responder_donor D Sample source:mice stool | treatment:Responder_donor D Sample source:mice stool | treatment:Responder_donor D Sample source:mice stool | treatment:Responder_donor D Sample source:mice stool | treatment:Responder_donor D Sample source:mice stool | treatment:Responder_donor D Sample source:mice stool | treatment:Responder_donor D Sample source:mice stool | treatment:Responder_donor D
11_14_17-Eicosatrienoic acid 40118.7578 42002.4570 45415.5156 30344.3652 22956282.0000 35385180.0000 27802178.0000 45402436.0000 24134486.0000 27465236.0000 21338848.0000 23547510.0000 70853672.0000 49758316.0000 25828904.0000 28083792.0000 30184370.0000 15535156.0000 43092160.0000 18606934.0000 31179344.0000 57075260.0000 30885336.0000 55966432.0000 44990496.0000 46179444.0000 42872136.0000 43335120.0000 34598848.0000 54701468.0000 51349712.0000 59529388.0000 29058586.0000 109722416.0000 86598800.0000 52154564.0000 54924168.0000 61073176.0000 24916528.0000 36017624.0000 49555928.0000 49783316.0000 30186146.0000 38739320.0000 45803284.0000 53325432.0000 37784624.0000 95172144.0000
1-(2-hydroxy-4_6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one 35862548.0000 41946564.0000 41890064.0000 44528176.0000 32494170.0000 60976776.0000 39915460.0000 42474000.0000 17548884.0000 19619764.0000 52465636.0000 37451012.0000 38602512.0000 41212460.0000 42895264.0000 31532578.0000 45146992.0000 52411772.0000 60277464.0000 60966092.0000 51347328.0000 48054508.0000 49524908.0000 46189780.0000 59305200.0000 17944544.0000 57883428.0000 62661264.0000 62345080.0000 21588752.0000 22174388.0000 22507340.0000 24783972.0000 21590364.0000 55585324.0000 67709288.0000 61637040.0000 67866264.0000 61854584.0000 75129696.0000 61452352.0000 21208122.0000 74435552.0000 26808376.0000
1-(3_4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1_3-diol 2065793.6250 2018019.1250 2382198.2500 2293561.5000 4154183.2500 2979321.0000 2655556.2500 2986262.0000 1775358.8750 1682298.6250 3251768.2500 2115194.5000 1716754.2500 1359806.3750 2105176.0000 1110564.6250 2019119.3750 3015306.0000 2202982.7500 2679501.7500 2507063.2500 2714954.7500 2829355.0000 2736673.7500 1330989.3750 1685912.2500 1475937.6250 2115484.2500 1679654.2500 5660386.5000 2509488.5000 5228549.0000 3040965.2500 4463329.5000 3226118.5000 4871841.5000 1725902.6250 1538771.8750 1796334.6250 2455003.2500 1772919.2500 1710507.6250 1716543.8750 3425303.7500
1b-Hydroxycholic acid 25313576.0000 34404788.0000 21811906.0000 40694980.0000 21827778.0000 12909075.0000 34155756.0000 32665818.0000 23964348.0000 26793690.0000 31763446.0000 36829704.0000 13565745.0000 10427429.0000 7214717.5000 8604937.0000 10321185.0000 8335710.5000 14265045.0000 23163656.0000 16788250.0000 16357773.0000 13433387.0000 17388984.0000 7537557.5000 57006488.0000 6880177.0000 10166326.0000 7537690.0000 21904222.0000 13185317.0000 11717938.0000 7796807.0000 4696862.0000 21185840.0000 20098666.0000 6314931.5000 7834664.5000 14958418.0000 23735752.0000 7403260.0000 11790671.0000 7132621.0000 16596952.0000
1-Methylxanthine 1699271.5000 2729134.7500 1832276.0000 1845404.0000 1039535.8750 2966533.5000 1989997.0000 1525896.3750 131893.8906 186495.2656 2702977.0000 2143035.7500 1417061.6250 1541088.3750 3469262.2500 1609210.2500 2315246.0000 1808751.7500 2694663.2500 2533774.5000 2105650.2500 1972242.1250 2106539.0000 2186751.0000 4342656.5000 2838239.5000 2795878.5000 2069505.5000 166119.8125 94303.8906 174552.5938 388638.6563 276315.1563 3016856.2500 3959888.7500 2137477.7500 5614546.0000 3508697.5000 1923809.5000 4339017.0000 3716128.7500
1-Nitrohexane 131809.1094 193899.4375 252339.4375 177385.2031 176643.0000 20332746.0000 22367024.0000 27194800.0000 24706632.0000 27242068.0000 28701232.0000 14602546.0000 26934208.0000 16485458.0000 19851294.0000 15972558.0000 15629518.0000 82828784.0000 65944964.0000 23787700.0000 47588224.0000 56168220.0000 50169332.0000 55208140.0000 53443252.0000 35429748.0000 35928900.0000 37962076.0000 37971672.0000 27809262.0000 20065338.0000 26938000.0000 22925586.0000 33975344.0000 24239204.0000 17632352.0000 16333596.0000 15939467.0000 18333412.0000 48385708.0000 38874664.0000 140739296.0000 26074884.0000 30772438.0000 26409570.0000 31011564.0000 21826150.0000 49527300.0000 21724286.0000
1-O-Galloylglycerol 2343811.0000 2767686.0000 2250486.0000 2924324.2500 1801543.5000 3745450.0000 2446329.7500 2049429.7500 1234428.6250 1331385.3750 3306774.0000 2593432.7500 1747969.1250 2590211.7500 1778156.3750 2083075.5000 1959232.1250 2276165.5000 2947153.7500 925772.1250 2220098.2500 2025335.0000 2284572.2500 2330601.5000 2079432.1250 1992687.3750 1955893.0000 1298388.2500 1509644.8750 1940606.6250 1571133.3750 1929497.6250 1449113.5000 1854003.5000 1026954.5000 1041687.8130 775071.6875 2216792.5000 1720274.3750 1421253.6250 2463592.2500 1197385.8750 2183402.2500 2195626.7500
(1R_6R)-6-Hydroxy-2-succinylcyclohexa-2_4-diene-1-carboxylate 17295.8359 55543688.0000 60568540.0000 68815384.0000 62767500.0000 40712352.0000 63918768.0000 64954168.0000 65053168.0000 35164200.0000 22509098.0000 74276320.0000 82035224.0000 43300896.0000 50438048.0000 51721520.0000 50449124.0000 52905076.0000 57206652.0000 64140688.0000 33212962.0000 40534976.0000 37593648.0000 44986452.0000 40680680.0000 30217808.0000 39600316.0000 30785636.0000 28401542.0000 19870860.0000 37906112.0000 40552688.0000 33111966.0000 23988582.0000 29965812.0000 34192172.0000 40960864.0000 15878455.0000 36568340.0000 29161556.0000 30479742.0000 32925512.0000 33018508.0000 35537916.0000 41447188.0000
2-(1_3-dioxoisoindolin-2-yl)ethanesulfonate 515679.7500 616208.4375 521070.8125 740226.4375 329330.2813 985977.7500 564222.8125 421611.9375 787633.0000 889381.1250 750235.6875 903828.1875 511715.5000 852434.6250 900321.3750 792779.0625 748405.9375 807897.1250 1130497.3750 934874.1250 947680.1250 908020.3125 995973.7500 1133968.1250 802994.0625 1070162.5000 929430.0000 679079.8125 517910.7188 905787.0625 663824.7500 941776.1875 787445.0625 927987.9375 899801.8125 1034511.6880 736985.8750 923938.5625 866336.9375 828874.2500 1064874.3750 897162.9375 1507989.2500 1048769.3750
2-(1-Methylpropyl)-4_6-dinitrophenol 19353.0215 3476592.2500 3727328.0000 3777071.7500 2788889.0000 1948270.5000 3421368.7500 4364722.5000 3522377.5000 1275786.7500 1270685.2500 5309450.5000 4795357.0000 3348544.2500 4902487.5000 4018222.0000 3998002.0000 3666693.7500 3814457.7500 5534919.0000 2939060.2500 2796931.0000 2723773.5000 2921650.7500 2944915.2500 1770111.7500 1832441.7500 1606783.1250 1711381.2500 1401856.3750 1523756.1250 1350116.5000 1733028.6250 1265602.6250 1534787.0000 3313165.2500 3513723.7500 2542784.0000 1807647.6250 1719644.2500 2580777.2500 1842693.2500 1329134.5000 2011265.0000 2209232.5000
2-(2-Phenylacetoxy)propionylglycine 10916182.0000 10665122.0000 12155511.0000 11305881.0000 7200264.0000 12998042.0000 12991943.0000 10574724.0000 4056039.2500 5340108.0000 11241510.0000 13872262.0000 6643274.5000 9401945.0000 6606840.0000 7343637.5000 7527369.5000 9386575.0000 11084168.0000 5400125.0000 8226778.0000 8417515.0000 7684100.5000 8307817.5000 7709758.0000 7057191.0000 8300654.5000 5701032.5000 7312764.5000 5862457.5000 5409300.0000 7874518.5000 5080467.0000 6037188.0000 5625913.5000 6532496.5000 3442903.7500 8278810.5000 7730182.5000 5463761.0000 11275481.0000 5543308.5000 10154205.0000 8855106.0000
2_3_4_5-Tetrahydroxypentanoic acid 41644.8281 41719.6133 40559.5664 37922.5078 36206.9180 22342582.0000 24495626.0000 26345602.0000 26077208.0000 30757848.0000 15145632.0000 19820460.0000 20969370.0000 25742516.0000 29373674.0000 23093088.0000 10258613.0000 49451232.0000 59761956.0000 47885796.0000 61260948.0000 56897572.0000 50639788.0000 70516720.0000 43733292.0000 37168440.0000 41245852.0000 41928800.0000 43758836.0000 13722831.0000 33855676.0000 17046648.0000 13725673.0000 15600165.0000 22035998.0000 35439564.0000 44805584.0000 44020020.0000 58747520.0000 47764860.0000 39221100.0000 9041643.0000 11886722.0000 8147604.0000 12354479.0000 23283976.0000 36142884.0000 22010098.0000 51825664.0000
2_3_4-trihydroxy-butanoic acid 47882.4023 44769.0000 9515731.0000 14649472.0000 13207974.0000 15884084.0000 14464265.0000 12977300.0000 15664272.0000 13193847.0000 18312738.0000 20198276.0000 14108866.0000 18469846.0000 5574549.5000 11456178.0000 4879025.5000 10516139.0000 7970585.0000 6327552.0000 8323391.0000 6174474.0000 14945555.0000 16061099.0000 17935442.0000 17524232.0000 6478006.0000 28603132.0000 12870229.0000 8940679.0000 10786191.0000 20157752.0000 22736218.0000 22441680.0000 23823048.0000 24411566.0000 6801695.5000 6516461.0000 11303348.0000 7717765.5000 7548626.5000 10020459.0000 12878686.0000 23531844.0000 15489068.0000 41132420.0000
2_3_6-Trihydroxypyridine 20076.9355 26439.2363 24961.5977 20575.0078 1333635.7500 1475173.3750 1399090.5000 1733061.5000 1308027.6250 2214688.0000 1489272.1250 1505873.8750 1907647.7500 1396646.6250 1814529.3750 1681433.6250 2135375.0000 2329420.0000 2179082.5000 2119186.5000 2143484.5000 2398311.0000 2590716.5000 1725070.1250 1724076.7500 1783184.3750 1892059.3750 1974805.3750 1995233.3750 2207406.7500 1809567.1250 1519703.5000 1526202.0000 1891510.2500 1925783.7500 2286941.5000 1731770.6250 1775166.2500 1709748.5000 2005594.6250 1498958.5000 1933300.3750 1674217.2500 1736338.5000 2474910.5000 1702129.1250 2125742.0000 2321281.0000
2_3-dihydro-3-hydroxy-anthranilate 4069259.0000 3542496.0000 5622409.5000 5536136.0000 5276725.0000 4360033.5000 3755944.2500 4756122.0000 420103.3750 1094081.8750 5446098.0000 2271801.5000 2238487.0000 2680583.2500 2122814.7500 2569699.5000 2544007.0000 2472287.5000 3278333.7500 3361399.0000 2997360.2500 3226852.2500 3305153.0000 3303273.0000 1799361.5000 1708067.8750 429142.0000 1764074.0000 1534955.0000 1196412.1250 1294484.7500 461012.9688 1935401.0000 2582337.7500 3285201.7500 3466056.2500 2388323.0000 559268.0625 1721752.1250 2597780.7500 2223845.7500 2076554.7500 2433015.2500 451078.0313
2_3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5_7-dimethoxy-4H-1- benzopyran-4-one 19861978.0000 20397296.0000 26508692.0000 31672192.0000 28067170.0000 22652320.0000 28701214.0000 31209512.0000 43078744.0000 47685280.0000 28855370.0000 29928176.0000 19890748.0000 24686508.0000 14308188.0000 21324926.0000 17562508.0000 22464202.0000 15751423.0000 31640236.0000 29181424.0000 29285746.0000 35451228.0000 37811996.0000 38197652.0000 47714292.0000 45608060.0000 48760488.0000 40398264.0000 36698464.0000 49667880.0000 27304888.0000 33166092.0000 43000680.0000 29320592.0000 25017558.0000 33946280.0000 39801924.0000 45188080.0000 37108268.0000 41164208.0000 38303700.0000 41986776.0000 41830172.0000
2_4_6/3_5-Pentahydroxycyclohexanone 3076542.5000 3379312.0000 3091472.2500 4498642.5000 2570264.2500 4712381.0000 2926498.2500 2674101.2500 4256283.5000 4028883.0000 3738285.7500 3163825.2500 4286817.5000 5374664.5000 4108431.0000 4922129.5000 4206095.0000 5549302.5000 6988068.0000 4622700.5000 4152635.2500 4610227.0000 4723980.5000 4696903.5000 5446519.5000 5729801.0000 5591135.5000 4820669.5000 5237663.5000 6730014.5000 1861229.3750 2688493.7500 6477223.0000 2252856.2500 6343054.0000 5582418.5000 4458492.5000 8848424.0000 5055853.0000 4715286.5000 6667934.0000 3909520.5000 6610771.5000 6980570.0000
24-methylene-cholest-5-en-3beta-ol-3-sulfate 4655149.5000 7210903.5000 3384849.7500 5078916.0000 4394037.5000 8808561.0000 3820264.5000 3580568.7500 12085545.0000 7174707.5000 7009974.5000 7402527.0000 4861190.5000 5484534.5000 9354714.0000 5700830.0000 8628944.0000 7243935.0000 11342305.0000 7720569.5000 7523022.5000 7859435.5000 7772309.5000 7995843.0000 9335547.0000 8234903.0000 6686166.5000 6562536.0000 6950693.0000 11334018.0000 7949808.0000 16696072.0000 8389974.0000 10201901.0000 6116795.5000 6209259.5000 7707872.5000 7597770.0000 11244900.0000 8144079.5000 8762253.0000 7857734.0000 11843293.0000 10580828.0000
2_6-dideoxy-2-acetamidino--L-galactose 7877267.5000 10868324.0000 9712413.0000 9924701.0000 6470086.0000 1485505.8750 9648956.0000 8439886.0000 530401.6875 561724.3750 13351848.0000 11815970.0000 7851159.5000 7675789.0000 11322206.0000 8180125.0000 10563981.0000 10889263.0000 12899350.0000 14896612.0000 7862702.0000 8534784.0000 8523780.0000 8677792.0000 8988242.0000 1139436.0000 9550648.0000 9012089.0000 6619877.5000 825575.9375 741755.2500 1249375.7500 784492.0000 813903.5000 13404300.0000 16392473.0000 17210508.0000 10095958.0000 7848598.5000 10458404.0000 10694680.0000 815545.6250 11278716.0000 1168960.5000
2_6-dideoxy-2-acetamidino--L-galactose_1 145245.5000 186555.2656 231298.9688 245324.8125 193673.4063 309760.5000 181603.1094 147631.3750 424605.9063 504086.1250 295400.4688 191320.2344 637835.1875 781195.8750 937049.8125 758013.0000 974720.8125 843265.3125 1090346.6250 702932.3125 725960.4375 685023.3125 685108.0000 639342.6875 963604.1875 1239401.1250 962745.7500 674678.5000 579012.3750 714927.6250 952455.8125 705146.8750 317745.9063 514409.0000 817807.1875 802017.5000 981319.8750 1195877.8750 536388.1875 698170.4375 1217832.6250 613066.1250 1007267.5630 386243.6563
2_6-dideoxy-2-acetamidino--L-galactose_2 1130207.8750 1173863.3750 1407268.8750 1140067.0000 882578.2500 2164979.7500 754019.0625 1262084.0000 253944.1875 255811.5313 1035625.4380 977366.3750 2069307.5000 1538098.2500 1410355.7500 1224941.1250 2147317.0000 2012388.1250 1564644.0000 1783489.2500 1216526.2500 1287586.2500 1248145.7500 1338241.1250 881772.5000 224048.1406 1112358.6250 848459.1250 1221537.5000 359152.5625 219904.5156 227831.6250 273571.9063 293240.9063 2376695.7500 1927443.3750 6030120.5000 1015889.9380 861655.5625 1035958.0000 937818.8125 235136.8281 1274820.5000 291835.4375
2_6-Dihydroxynicotinate 10996.3359 13312.8076 13781.3643 10786.5527 196200.1250 215754.3438 213748.7188 340227.8438 182945.0938 399644.6250 255759.5000 195216.2813 194094.6719 291748.6250 260949.2656 231534.9844 189671.9375 267195.6250 203247.2031 224318.9531 246659.0938 237068.0156 297822.7188 215453.9844 285496.5313 283610.4375 247102.2031 259696.7344 183428.5781 329136.0313 240820.6406 136317.1719 176946.8281 359802.9063 321153.5938 415144.6563 338788.6563 343899.2813 234455.7656 269943.9063 78278.9453 203387.2656 124828.1484 174412.5000 123578.0000 301591.2813 197759.8906 404214.3750
2-Acetyl-1_5_6_7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 210910.1563 74947.4688 78975.5938 100897.4609 28235.9609 6185095.5000 5032689.5000 9406328.0000 7118169.5000 5041317.5000 8138024.5000 4401081.0000 3269562.7500 4163409.7500 4530774.0000 4326986.0000 3537053.5000 2952575.7500 3200243.2500 2503889.2500 961543.1250 3969124.2500 3135236.2500 4375691.5000 2288060.2500 4882155.5000 4565470.5000 4916273.0000 4676952.0000 1231762.2500 4306518.0000 5058387.5000 4547858.5000 3914088.2500 5299545.0000 4795650.0000 5603698.5000 6352258.5000 6062827.0000 3390593.2500 2638687.7500 2731022.2500 6278673.5000 4077201.5000 3008997.2500 7621010.0000 5167457.5000 6174475.0000 6908423.0000
2-amino-5-methyl-muconate semialdehyde 40716.0625 47914.0195 59071.7617 48582.2188 63234.5312 420344.6875 535447.4375 484636.0625 569482.8125 418865.5938 880323.7500 452353.8438 396784.6563 511394.2188 586093.7500 589846.0625 344380.8125 568856.8125 762545.2500 677996.3750 665752.0625 694043.7500 770131.0000 886757.1875 950280.3125 777791.8125 886411.8125 815046.3125 968095.8125 833212.8125 945235.6250 659511.5000 577361.3750 552136.4375 768176.9375 527144.4375 845586.5000 588132.0625 648076.6875 789035.2500 938210.3750 679943.1875 923450.1250 677582.5625 660249.5000 987620.8750 583357.1875 1058352.5000 862651.5625
2-aminogalactopyranose 26121.0996 2124342.2500 3574204.0000 2138870.2500 4172051.0000 1737413.8750 5737055.0000 1933589.8750 1790639.7500 434233.7188 524787.3125 3683065.0000 2983271.7500 1218442.8750 1552298.5000 1637876.8750 1627186.6250 1559858.2500 1663077.8750 2336760.2500 2035191.8750 1982238.6250 2006415.5000 1984447.2500 2049857.3750 3110349.5000 735723.5000 2401591.2500 1141619.5000 1438352.6250 700176.6875 601106.9375 1015242.9380 559417.3750 510415.7188 2065555.8750 2278374.7500 1083975.6250 2724770.2500 1416795.7500 1340489.7500 3712356.2500 486960.1563 2797624.2500 940077.6875
2-hydrazinyl-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 1724758.0000 1875057.5000 1894452.2500 2272687.5000 1678428.1250 2916924.7500 1878371.1250 1780170.8750 565444.5000 468132.3750 2629346.7500 1915315.6250 1406088.3750 1693454.2500 1443775.5000 1439717.3750 1485029.7500 1582909.3750 1895876.1250 784430.3125 1279760.5000 1331108.1250 1371776.2500 1463570.7500 1458879.6250 545536.3750 1304494.1250 1046994.8750 1249698.8750 679218.5000 507387.7188 746908.4375 481056.3438 564252.8125 780177.0000 830530.2500 511050.5313 1693982.3750 1338103.8750 1076259.1250 1726801.6250 438977.3750 1643026.3750 698912.8125
2-{[hydroxy(2_3_4_5-tetrahydroxyphenyl)methylidene]amino}acetic acid 651081.0625 716575.6875 433000.3125 987000.5625 675480.3750 2046862.5000 614424.9375 308104.0000 1135398.3750 1389615.1250 739764.6250 679117.9375 385672.3750 426594.6875 588214.0625 396644.8750 530685.3750 448668.2188 731478.8125 285041.6875 1258377.8750 1139737.1250 1280763.0000 1294521.1250 1835488.8750 1072842.3750 1669461.3750 829731.2500 1176022.8750 1491288.6250 1053341.6250 2425930.5000 1508773.5000 2308090.0000 255472.2656 331258.0000 147521.5469 2088633.7500 1240982.5000 807693.1250 2215342.2500 886070.9375 3234012.5000 2386306.7500
2-{[hydroxy(2_3_4_5-tetrahydroxyphenyl)methylidene]amino}acetic acid_1 122732.2813 130960.7031 115626.4688 137660.7656 99577.0547 173982.2813 132595.9531 119521.7266 98232.5156 136461.1094 162615.7656 146565.0938 111866.9688 140684.1094 138576.9688 106016.7656 119571.7344 115928.2500 184727.4844 202059.0313 171391.6563 183140.5156 172350.5156 171854.1094 196391.6719 134387.5469 159154.8438 147922.8594 147758.6563 144748.3750 111846.8828 153442.8438 117311.6328 175197.6719 170476.8125 174105.5156 131328.9375 172072.3438 161639.8750 155797.6250 185153.7031 91875.0938 240804.5313 175242.0156
2-Hydroxy-2_4-pentadienoate 64580.3359 52209.1406 93017.0234 81898.0078 65397.9414 8897378.0000 9713831.0000 12064203.0000 9144094.0000 8452571.0000 12936127.0000 11406490.0000 8692764.0000 3524559.0000 4910174.0000 9056565.0000 8990818.0000 5692102.5000 6004786.5000 4440978.5000 5067765.0000 4785393.0000 6542654.0000 5065539.5000 4031536.7500 5968433.0000 8869218.0000 7432658.5000 6872019.0000 6683920.5000 4529621.0000 7374918.5000 5181343.5000 4855417.5000 6961009.5000 4590618.5000 6729113.5000 5411388.5000 5710301.5000 3205589.0000 3506616.0000 3662464.5000 6348317.5000 4453114.0000 4236528.5000 8427929.0000 4125961.5000 7602766.5000 5930405.5000
2-hydroxy-3-carboxy-4_5-cyclopropylhex-5-enoate 39190.9883 25954.4258 28414.0781 29514.8770 8140355.5000 9000326.0000 8298523.5000 8361636.5000 7284575.0000 13631046.0000 7742666.5000 7333909.0000 8043200.0000 9064711.0000 10578910.0000 9457078.0000 7076949.0000 8610579.0000 8222370.0000 8437141.0000 8444041.0000 9144872.0000 11617947.0000 5375763.0000 8734605.0000 9624912.0000 9749635.0000 9627078.0000 11535062.0000 9640674.0000 12103781.0000 9048167.0000 10180526.0000 13059326.0000 9905939.0000 13521687.0000 9714039.0000 10278454.0000 6256986.0000 6529522.0000 3650945.5000 13041193.0000 11226902.0000 8374452.5000 13562284.0000 7003583.5000 12283433.0000 16177958.0000
2-Hydroxy-6-ketononatrienedioate 15638817.0000 17596640.0000 14562404.0000 21262186.0000 13127049.0000 28419816.0000 16275888.0000 11684763.0000 5948664.5000 6455258.0000 22949956.0000 15711524.0000 10487044.0000 15794658.0000 10669798.0000 12293632.0000 12278272.0000 11790132.0000 16709933.0000 6391353.0000 11551306.0000 11688650.0000 12157687.0000 12754086.0000 8507437.0000 10277944.0000 8867757.0000 5453723.5000 5918594.0000 7682021.0000 7470759.0000 8939301.0000 8481381.0000 9914059.0000 6559583.0000 7705260.0000 5793864.0000 9557008.0000 6541726.0000 7430071.0000 9644521.0000 7132943.0000 11733546.0000 7642754.0000
2-Hydroxy-6-oxonona-2_4-diene-1_9-dioate 2350731.7500 2452439.2500 2134665.5000 2873910.0000 1279288.0000 4125349.2500 1899372.1250 1450893.7500 414805.6563 534834.5625 3038839.0000 2370034.7500 990482.0625 1501293.3750 1660937.2500 1432781.6250 1619711.2500 1612748.1250 2088032.0000 651957.2500 1497796.3750 1686162.2500 1779550.8750 1692902.7500 827727.9375 913647.9375 897581.7500 343458.5313 567216.9375 811960.6250 676324.8125 809720.5625 732813.6875 879213.5625 746270.6875 815717.0625 264062.9688 900496.2500 586614.3750 763463.0000 1095165.0000 475425.7813 633768.6250 733731.0000
2-Hydroxyethanesulfonate 30101.7637 34327.5586 3836585.2500 3314892.0000 5257823.0000 7346365.5000 5084665.5000 16422590.0000 4155335.2500 2671283.5000 3295348.5000 18475756.0000 4454636.5000 2293304.7500 1073270.8750 810446.2500 291352.6875 544890.4375 432464.8125 1448231.5000 528379.9375 409564.8438 11682056.0000 12079976.0000 12819278.0000 12748124.0000 13959326.0000 13856996.0000 27788210.0000 11325226.0000 23571532.0000 9447156.0000 8107498.0000 2855967.7500 18273802.0000 12305394.0000 491616.1250 400231.5938 24113838.0000 27825118.0000 5020885.5000 5459796.5000 28112084.0000 14322720.0000 32833286.0000 3694162.2500
2-Hydroxyglutaric acid 57325.7812 66012.5234 72266.5859 71733.9688 68803.3828 15506030.0000 22016024.0000 29238812.0000 12520447.0000 25734260.0000 28970248.0000 22216392.0000 19519938.0000 14989297.0000 19447326.0000 29096662.0000 28017852.0000 22028426.0000 25802866.0000 11451202.0000 20173904.0000 22499662.0000 28257160.0000 23481800.0000 16963204.0000 17472134.0000 21536156.0000 22815472.0000 26006496.0000 18367644.0000 19683786.0000 26636502.0000 16767394.0000 23860836.0000 22298248.0000 26520160.0000 24705476.0000 24360260.0000 28551830.0000 34887136.0000 28894146.0000 10629511.0000 16815810.0000 22350620.0000 13982737.0000 30621134.0000 14254350.0000 33093256.0000 16227564.0000
2-Hydroxyhepta-2_4-dienedioate 14472.7061 10773.8643 10268.1260 922981.0000 1123925.6250 874294.9375 1784194.7500 1137037.6250 3116087.5000 834408.1875 880985.3750 1712772.7500 1948037.0000 1389645.0000 853133.3125 721892.9375 392153.2500 819936.0625 396909.8750 1282509.2500 676893.1875 510640.3750 386402.1875 1992289.2500 1851577.0000 2202598.7500 2167439.5000 3572492.7500 3265422.7500 3454517.2500 1664369.3750 2736216.5000 2778074.7500 2979487.2500 3092071.0000 2628939.7500 2375360.2500 479337.6250 583977.6875 463268.2500 3295332.2500 2849144.0000 1308279.2500 4859329.5000 2639782.0000 4818638.5000 3532143.0000
2^-hydroxypyridoxol 55384.3008 77619.2891 78108.6484 93501.3516 58336.0039 10492641.0000 11357968.0000 10018317.0000 13132938.0000 9964311.0000 13955508.0000 11296087.0000 10011558.0000 6285193.0000 7703508.0000 8598012.0000 12337361.0000 5395806.5000 6123187.5000 6405431.0000 7482236.5000 7096042.0000 6682646.5000 7626753.5000 6970294.0000 10892929.0000 9814044.0000 10287538.0000 9773467.0000 12941610.0000 7537802.5000 11282556.0000 9863546.0000 10586887.0000 8087154.0000 8475890.0000 13431874.0000 9129360.0000 11469282.0000 5553509.5000 6932606.5000 3546462.0000 16606913.0000 15078400.0000 8703456.0000 21769140.0000 7989686.5000 19615162.0000 12934482.0000
2^-hydroxypyridoxol_1 59247.6523 74365.6172 59534.6445 67423.0703 6196822.0000 7400963.0000 7407186.5000 7804914.5000 5433564.0000 10015757.0000 7584398.5000 6488436.5000 3140438.5000 3926965.0000 7556480.5000 8233714.0000 4517218.5000 5744568.5000 4630509.5000 5115341.5000 5535507.5000 5436435.0000 7066027.0000 6626250.5000 6662854.5000 6900301.5000 6624753.5000 7037027.0000 7481474.0000 4746959.0000 7727556.5000 5918014.0000 6838820.0000 6088684.0000 5242741.5000 7063206.0000 5203228.5000 5531715.5000 7652655.0000 9328679.0000 5455858.5000 8804188.0000 7106657.5000 6240465.5000 11102996.0000 4382552.5000 10022821.0000 8440582.0000
2-Hydroxystearic acid 54211.6172 55894.8828 80096.0234 30286.2871 65797700.0000 59380572.0000 36567440.0000 47493356.0000 26219472.0000 58147336.0000 46955612.0000 47335088.0000 49419024.0000 26096460.0000 72515632.0000 77680968.0000 57200580.0000 43169000.0000 139547616.0000 56288880.0000 59841444.0000 129905776.0000 95613920.0000 140150544.0000 68975232.0000 78925656.0000 63605848.0000 65961316.0000 74794376.0000 28971090.0000 47938772.0000 77239392.0000 50319204.0000 100292872.0000 108591912.0000 94309232.0000 51778272.0000 59583120.0000 64858884.0000 75516192.0000 39033948.0000 60052740.0000 85782096.0000 78750080.0000 84998744.0000 47325864.0000 54415316.0000 134295856.0000
2-methyl-3-(sulfooxy)propanoic acid 3803165.5000 5203569.0000 4144244.5000 3072271.7500 2466090.5000 7150673.0000 4293283.5000 4139508.0000 3309476.0000 2444139.2500 7901228.0000 5487550.0000 3809758.5000 8030647.0000 10283064.0000 6409917.5000 10275752.0000 14724423.0000 16426571.0000 11541909.0000 6178432.0000 6278146.5000 6488348.5000 6506774.5000 3215787.0000 3822480.2500 3972962.0000 3343585.2500 2164435.0000 9280666.0000 10544676.0000 3373518.2500 2136632.7500 1979488.0000 15398778.0000 11056501.0000 2516059.7500 4108267.2500 3877971.7500 6691484.0000 3278805.0000 2597326.7500 2454246.0000 6992197.0000
2-methyl-3-(sulfooxy)propanoic acid_1 189622.8750 223723.2813 251724.3438 257463.9688 281611.6875 593197.3750 377272.3750 212115.7188 568191.8125 917321.3750 393967.3438 377272.4375 422427.1563 490144.0000 265342.3750 457743.6563 518688.4063 533687.4375 429960.8750 307973.3750 376472.0625 436841.2500 501921.1563 491918.5625 217025.9063 999689.7500 290033.0938 232087.4688 247312.0938 595143.6875 539602.6875 543693.6875 585377.2500 401439.0313 266937.4688 371649.1250 307367.2813 243016.5000 307134.6250 282668.0313 304479.3750 594311.1875 320264.1563 606446.0000
2-methyl-3-(sulfooxy)propanoic acid_2 534329.3125 1019221.5000 591813.2500 816985.3125 548497.1875 940585.3125 720337.3125 518212.7188 728975.1875 1183797.3750 1381822.0000 1043405.1250 376372.8125 459214.1875 530867.8750 504172.3438 848086.4375 540555.1250 988341.8750 551644.6875 780870.5625 965618.8750 956362.5000 1047758.3750 842177.5625 1466515.2500 572920.0000 571993.9375 483119.2813 813260.8750 540368.0000 971119.5000 1256811.0000 607280.0625 822515.1875 1362451.1250 959576.0625 725709.8125 397708.8125 733362.8125 716055.9375 1176491.1250 1149601.5000 822510.0625
2-O-Sulfolactate 15459.6016 17975.3965 15457.3848 10986.7207 11049.6523 803542.9375 1091287.1250 787985.1250 779418.1875 568180.5625 1543484.7500 751032.3125 600196.6875 450136.3125 436705.9063 1450330.5000 883567.6875 793989.8750 1545569.8750 1564886.7500 1240979.8750 1452208.2500 1791746.3750 3153994.5000 1131832.2500 934713.5000 1037481.4380 1087789.5000 1039926.7500 447089.6563 601073.5000 682045.0000 450428.0313 356280.1563 915897.6875 519453.4063 463348.0313 350403.7188 358607.1250 1506407.1250 1179673.5000 291071.6563 709649.4375 459694.2813 952064.1250 531883.1875 478158.1250 815971.2500 885639.9375
2-Oxohept-3-enedioate 75726.5234 70816.3047 13688.1953 7628033.0000 8055827.0000 7943558.5000 10193419.0000 7957493.5000 13199235.0000 7871111.5000 6579685.5000 5008706.0000 8682840.0000 9252273.0000 6706508.5000 4313254.5000 5394064.5000 4113826.0000 4545634.5000 6313569.0000 4963007.0000 6243537.5000 3907337.2500 8111271.5000 7904638.5000 7698562.0000 7946617.5000 8429418.0000 9905250.0000 8843204.0000 6012883.0000 8216153.0000 8325583.0000 9868262.0000 8254917.5000 10552419.0000 8023569.0000 5514406.0000 7186985.5000 5910473.0000 9915047.0000 6713446.5000 5612101.5000 11683827.0000 10507806.0000 11264275.0000 8286432.5000
2-oxopropane sulfonate 15975.7842 17237.3770 15615.2900 15120.4375 540367.3750 796568.3125 700033.3125 608576.3750 711420.5000 687237.5625 574148.8125 660442.0625 790986.3750 851292.9375 797187.2500 926459.1250 574788.1250 710471.5000 500361.0938 800541.4375 685879.6875 650810.0000 679163.1875 520360.8750 753791.1875 762877.2500 789341.3125 939435.8750 589246.1875 951107.6875 826183.3125 729578.7500 935301.6875 674314.0000 643107.9375 750730.2500 836346.8125 664956.9375 712987.5000 755238.4375 947968.6250 712058.2500 703562.2500 630672.6250 832745.1875 827854.9375 1119968.5000 639008.6875
2-oxosuberate 264565.2813 224677.2656 214485.7969 243737.3594 38352.6992 6437271.5000 7821208.0000 7887003.5000 8193562.5000 6607452.5000 8340375.0000 6792561.0000 5749294.5000 4045812.0000 5097726.0000 7109778.0000 7236251.5000 4855980.0000 5248308.5000 4618733.0000 5489816.0000 5632121.0000 6296285.0000 6880257.0000 3853765.7500 7268904.5000 7339502.5000 6142243.0000 6517332.0000 7199262.5000 5656601.0000 6744244.0000 5332185.0000 6713627.5000 6117746.5000 5171983.5000 7975574.0000 6602686.5000 5738505.5000 4006347.7500 3826423.7500 1892397.6250 7588152.5000 5620828.5000 5786127.5000 9618519.0000 4412157.5000 7573541.5000 7583700.0000
2-[(sulfooxy)methyl]butanoic acid 12824485.0000 16941460.0000 12616926.0000 18188858.0000 13149760.0000 20834154.0000 14113457.0000 12828317.0000 22649188.0000 19440662.0000 21894024.0000 18863202.0000 13069280.0000 11079079.0000 15485260.0000 12820329.0000 15818911.0000 16927638.0000 20120192.0000 22460746.0000 18692392.0000 20367138.0000 21247318.0000 20718802.0000 15648308.0000 30390520.0000 15384896.0000 16582483.0000 12165963.0000 17403498.0000 16875748.0000 18261076.0000 14302104.0000 14849444.0000 23631560.0000 26010306.0000 18089682.0000 15712563.0000 17870266.0000 20838898.0000 15516716.0000 19711066.0000 17799382.0000 22693296.0000
3-(1-Formyl-1-propenyl)pentanedioic acid 20956.0020 19871.9727 24885.1758 22383.0352 16075010.0000 16948834.0000 16730093.0000 22971444.0000 14470759.0000 29753214.0000 16736484.0000 15866819.0000 9459025.0000 9340730.0000 23200826.0000 17876588.0000 8038526.5000 11625126.0000 10406901.0000 8947593.0000 10437998.0000 11838840.0000 15971125.0000 4565066.5000 11418202.0000 13577298.0000 12671486.0000 13380929.0000 11656036.0000 15656733.0000 10912351.0000 7372731.0000 8741379.0000 14173898.0000 11714128.0000 14618996.0000 9840981.0000 10047645.0000 5043929.0000 5767801.0000 2771779.7500 12305710.0000 10388088.0000 8004985.5000 13480313.0000 8293750.5000 12892088.0000 16382799.0000
3-(2_3-dihydroxyphenyl)propanoic acid 22347.0000 52008.9297 63669.4102 27644.5195 2936218.5000 4092363.0000 4944736.5000 3787629.0000 3766100.5000 3807339.7500 4593411.5000 4309366.5000 2597246.2500 3258966.5000 3718979.7500 4215215.5000 4267103.5000 8040242.5000 5190532.5000 5524878.5000 6219575.0000 4950522.0000 6408204.5000 4681144.5000 4462953.0000 4322239.5000 4675147.5000 4761082.5000 4614129.0000 11748471.0000 6205870.0000 4969593.0000 5934437.0000 9901293.0000 6363618.0000 4152805.2500 4582766.5000 4228187.0000 8583574.0000 8482007.0000 5065895.0000 5974386.5000 2882566.7500 3307693.5000 6275201.5000 8162661.0000 5182255.0000 6555284.0000
3-(3_4-Dihydroxyphenyl)lactic acid 31391.8984 68061.3281 38629.5430 33246.6680 6889079.0000 6396367.5000 7252309.5000 7052648.5000 5463885.0000 8480315.0000 7237303.5000 6024088.5000 3482217.7500 3552140.2500 8330352.0000 6909947.5000 5049287.0000 7502075.5000 5460767.5000 6055557.0000 5763739.5000 6662751.5000 8095133.0000 3942715.0000 5044161.0000 6393773.0000 5693798.0000 5983733.0000 6178803.5000 4970702.0000 5823879.5000 4600259.0000 4464950.5000 4736735.0000 4554451.5000 6237417.0000 4606113.0000 5337755.0000 4308750.0000 5001859.5000 2899921.7500 6883925.5000 5105591.5000 4182835.0000 7552773.0000 4168300.7500 6236771.5000 7023798.5000
3-(3_4-Dihydroxyphenyl)lactic acid_1 41440.5117 54401.7383 42515.1406 52771.8516 546440.6875 659384.1875 734016.7500 677134.2500 747110.8125 677307.2500 767966.3750 613199.0000 2127956.0000 2001759.8750 954796.3125 812442.0625 1319524.1250 1869728.2500 699040.8750 1580057.1250 1271281.6250 1554300.8750 1534777.8750 2380923.2500 1838232.3750 2030490.3750 1914607.3750 2068313.1250 2123959.2500 1808516.1250 2640623.7500 1976683.0000 2062678.2500 2059434.5000 1882148.5000 2973026.7500 4033123.7500 3551887.2500 2995423.0000 2700713.0000 2133185.5000 2044591.3750 1194816.7500 1324917.8750 3099266.2500 2545862.5000 2684150.5000 2949977.5000
3_3^-Thiobispropanoic acid 2091150.1250 2641327.2500 2238204.2500 2752008.7500 2584807.5000 4879873.0000 2243186.2500 1859700.2500 3309665.5000 5386962.5000 3107412.0000 2535297.5000 1979295.8750 1881965.8750 2348840.2500 2023433.5000 2438518.0000 2135061.7500 2404724.0000 2507561.5000 4314277.0000 4770705.0000 4308947.5000 4547257.5000 7041233.0000 4464734.0000 7041034.5000 4747407.5000 5934238.0000 7905141.5000 6617482.0000 6972029.0000 5730961.5000 5321385.0000 3365347.7500 3624519.7500 2350684.5000 7848528.0000 6465288.5000 3927851.0000 7403174.5000 5050006.5000 7237510.0000 9041786.0000
3_4-Dehydrothiomorpholine-3-carboxylate 1679185.0000 1839741.1250 1757579.2500 1888980.7500 1317204.8750 1931523.2500 1547991.1250 1575743.7500 1344503.3750 1690447.2500 1762137.8750 1757511.7500 2555328.0000 2716808.5000 2179785.0000 3302371.5000 2281188.0000 2442988.2500 3019215.7500 2866813.7500 3216927.7500 3192343.2500 3115328.0000 3016168.7500 3260765.2500 1988841.2500 3780974.2500 2690880.7500 2414413.5000 2310788.7500 1926003.2500 2338034.5000 2165782.0000 2047781.0000 3330967.7500 3732275.0000 12746020.0000 3831220.2500 4591640.5000 2725887.7500 4003929.2500 1963398.6250 3525522.0000 2345810.7500
3_4-Dihydroxyphenylacetaldehyde 56246.4922 46654.7539 51429.0391 44361.9570 47334.7773 816005.2500 1126970.7500 1210709.6250 1707343.6250 1484669.0000 1648818.5000 1128700.2500 957749.6250 1745352.5000 1955184.3750 1114235.0000 1522878.6250 2762120.0000 1876037.3750 2556687.2500 1715324.7500 5949998.0000 4521107.0000 6437653.5000 4154187.2500 1928292.3750 2003948.2500 1962069.2500 2272457.2500 1478731.6250 1389900.5000 1070843.8750 1631877.5000 855675.9375 2107271.2500 2207370.5000 1859640.5000 1109806.6250 1293679.6250 3123343.2500 4353132.5000 2001454.6250 1317701.5000 1243803.7500 1392277.3750 1704949.5000 1357004.1250 1358736.1250 2012366.5000
3_5/4-Trihydroxycyclohexa-1_2-dione 29757.1113 21366.8574 26479.9473 22680.7539 28121.6289 1308624.2500 1974124.7500 1362590.5000 1552500.8750 1869957.8750 2560481.0000 1268970.7500 1350465.3750 1266863.8750 1981567.6250 1781314.5000 1543157.2500 1355219.1250 1789960.7500 1330563.0000 1495038.5000 1666837.2500 1391380.7500 1876699.5000 1124390.0000 1875873.0000 1784039.6250 1819925.1250 1828365.5000 1741902.1250 1314783.6250 1791223.0000 1415034.2500 2565111.7500 1530031.8750 1483204.0000 2111390.7500 1968016.1250 1510805.8750 1367877.7500 1512184.3750 1082605.1250 1874324.0000 2102700.5000 1330863.0000 1897620.8750 1161629.6250 3192247.0000 1706493.2500
3_5_6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 64137.1055 39649.7305 110604.4063 19883.4863 12936926.0000 14346623.0000 14654911.0000 17950346.0000 13090519.0000 20853862.0000 14955999.0000 13912650.0000 5475746.0000 5681858.0000 19683718.0000 15369424.0000 8306775.5000 12657471.0000 11256039.0000 10144280.0000 11271434.0000 13199770.0000 15091591.0000 6514714.5000 8997566.0000 9935115.0000 8921937.0000 9477350.0000 5347898.5000 7768894.0000 5647057.5000 5045053.5000 4372125.0000 6398697.5000 5127155.0000 6000410.0000 5705372.5000 4799315.5000 7515368.5000 8123885.5000 4031349.0000 6538126.5000 5591151.0000 6123566.5000 7034337.5000 5649938.0000 5963570.0000 6881477.5000
3_5_6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one_1 22949.8203 31568.0137 22268.1797 24097.0391 7650083.5000 7121532.5000 7306310.5000 9249508.0000 7523458.5000 13462916.0000 7055100.5000 6830626.5000 2039401.6250 2070912.3750 8547192.0000 6218786.0000 3692149.2500 5780073.5000 4268359.0000 5703482.0000 4773159.5000 4907563.5000 6749489.5000 1946638.5000 4905099.0000 4936538.5000 4842660.0000 4789396.0000 3681645.5000 2613157.7500 3381719.2500 2658173.2500 2913993.7500 462813.6563 2147986.5000 3253443.7500 2901803.2500 2905290.5000 2367806.0000 2353816.2500 1539613.6250 4143613.2500 3026698.2500 3199586.7500 4028489.0000 2181232.0000 4287373.0000 3311163.5000
3_5-Dihydroxyanthranilate 40042.5430 319716.5625 349861.3438 309381.9063 562625.3125 340159.5000 759300.7500 286303.9688 297204.4688 542275.6875 626197.5000 388229.1563 305529.3125 235653.8438 274583.4063 316961.0000 250463.7813 322423.2188 321819.0625 357585.7188 227574.5313 671029.2500 682868.6875 757606.0625 709349.3125 737813.7500 899588.0625 793228.6875 427511.5313 516714.3438 842310.1875 773297.5625 1036749.8750 713194.7500 899015.2500 201287.8281 247197.1875 191464.1719 757249.4375 631773.6875 380911.4688 986558.1875 561080.6250 800779.0000 949181.4375
3-amino-2_3-dideoxy-scyllo-inosose 29337.5391 29801.1328 32090.5703 38104.5195 2461561.0000 2167900.7500 1847869.7500 2202784.7500 2613942.5000 2262200.5000 1370617.2500 1204205.2500 859412.3750 1239378.3750 1522068.3750 1644617.7500 1687525.3750 1794095.1250 1617276.6250 2276874.0000 2164601.0000 1986301.5000 2765347.5000 1892317.6250 2816857.7500 3018291.7500 2831273.7500 2756718.2500 5088459.5000 1379558.2500 5108839.5000 3832442.2500 4519850.0000 1733472.0000 1199225.8750 1901324.0000 1596230.2500 548866.3750 2655341.5000 3332615.0000 4966333.5000 5492853.0000 3818438.5000 3605849.5000 6462053.5000 1115865.5000 7327183.5000 2079046.3750
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 17351.1953 1926615.2500 2353999.2500 2118946.0000 2495861.7500 1673880.7500 3617424.0000 2302618.0000 1966023.6250 1657628.2500 2022762.7500 2805876.2500 2582524.0000 2244132.5000 2857069.7500 2291279.5000 2620070.0000 3034247.0000 2851000.0000 3931950.5000 3436124.7500 2862868.2500 2557938.5000 3285527.2500 3330230.5000 3683594.0000 3389712.5000 3795795.2500 2877915.2500 2958476.7500 2770370.7500 2479023.0000 3252876.0000 2560606.0000 3188227.7500 4494006.0000 4661695.5000 2957028.2500 3938175.7500 3138512.0000 2793984.7500 4593308.5000 2338749.7500 5350259.5000 3617100.2500
3-hydroxy-2-methyl-2-[(sulfooxy)methyl]propanoic acid 420008.6250 619288.5000 573332.7500 491802.7500 349225.0313 928035.8750 457671.1563 475522.7500 339740.0000 343278.7188 962885.6250 668765.6250 560267.8125 642632.8125 713647.3750 555452.2500 833767.1875 731223.9375 1318414.7500 805613.3125 909040.7500 903199.0625 951724.5000 993638.8750 676171.8125 628878.7500 701906.5000 360327.2500 333508.3125 484742.2813 390326.2188 679223.0625 369790.5625 554691.0000 815768.3125 1078385.6250 353278.1875 723367.7500 544566.8125 541021.1250 737099.8750 404134.5000 906180.5000 646771.6875
3-Hydroxy-2-methylpyridine-4_5-dicarboxylate 696152.8750 869941.6875 690121.6250 849755.3750 635792.0000 1046221.5000 913938.8750 621839.6250 481057.1563 621066.0000 1148325.7500 907005.0625 586639.5625 751825.6875 674237.6250 732975.5625 716735.7500 690110.8750 890784.0000 1094988.5000 831966.2500 908742.0000 972838.3750 1099101.8750 909850.0000 833280.0000 930146.6875 727349.3750 734425.0000 821807.5625 648977.5625 791739.9375 738858.2500 809644.3750 1190649.2500 1519913.3750 766243.8750 1009604.0630 710630.5000 704721.0625 1171671.0000 640972.0625 1041346.7500 1058890.6250
3-hydroxy-3-carboxy-4_5-cyclopropylhex-5-enoate 3778526.2500 5025240.0000 4375372.5000 6776386.5000 4339760.5000 6272631.0000 4282070.0000 4462228.0000 4017537.7500 3072348.2500 6254756.0000 5209543.5000 2890968.0000 3425622.2500 3834672.0000 2980749.2500 3980415.5000 3944615.7500 4072712.5000 2692652.7500 4049102.5000 3712982.0000 4133389.2500 4445646.5000 2682452.0000 5437454.5000 2451527.2500 2342035.7500 2202537.5000 3074103.5000 2832140.7500 3443431.5000 2994216.5000 1819054.3750 2760128.2500 1866777.2500 3176220.7500 2467483.7500 2827294.7500 3191262.0000 2492245.2500 3836635.2500 3099275.2500 3379218.7500
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate 37363.7695 27402.4453 22145.9902 28336.8555 6078355.0000 6305308.0000 6512673.5000 7647387.5000 6250968.0000 9956965.0000 8812025.0000 7284291.0000 6090075.0000 8097387.0000 7830265.5000 8185697.0000 6947939.5000 7794528.0000 5353846.0000 7010867.5000 7616658.5000 6669464.0000 8425567.0000 10598297.0000 7885724.5000 8455468.0000 9011627.0000 9313168.0000 11427106.0000 8450500.0000 12279057.0000 9106822.0000 9384107.0000 9621959.0000 7997528.5000 10393164.0000 8704590.0000 11438976.0000 10696074.0000 11545155.0000 7377203.5000 11075330.0000 12657554.0000 8138483.5000 14518198.0000 6585410.0000 15674271.0000 10863198.0000
3-Hydroxysebacic acid 19295.5273 5026881.5000 6567449.0000 5492384.5000 7451497.5000 5669651.5000 8399653.0000 5685165.5000 5435478.5000 2736686.0000 3250722.5000 6965056.5000 6795897.5000 6380393.0000 7406649.0000 6690988.0000 7759228.0000 5797564.5000 8421562.0000 8895492.0000 9363229.0000 6062737.5000 5913089.0000 5580505.5000 6552041.5000 4871509.0000 4003540.5000 4844516.5000 4568114.5000 4370915.0000 3451249.2500 3299047.0000 4611685.5000 3533458.2500 3910078.2500 9228163.0000 11812500.0000 4683965.5000 4437874.5000 5829583.0000 4916254.0000 6153040.0000 3184453.2500 7523421.5000 4335334.5000
3-Sulfonatolactate 18268.4395 15273.9678 18180.5801 14472.0674 16539.0098 541124.3750 689013.1250 610069.8750 745698.7500 677407.6875 1723884.8750 608186.7500 522649.4688 1106027.7500 1327434.8750 1041074.0630 895716.8125 753882.6250 997113.7500 794788.5000 891453.3125 1066244.2500 858006.1875 1466517.5000 1026635.7500 1291972.6250 1352638.1250 1415833.2500 1446082.2500 1461799.6250 1754571.6250 1790743.5000 794231.1250 1145339.3750 1409933.1250 1012809.0630 1870693.6250 1320438.3750 1873333.0000 1119725.3750 1268553.6250 703287.0625 1434794.0000 950487.9375 1079277.0000 1617271.7500 1144709.0000 1996442.3750 1660867.0000
3-sulfopropanoate 565066.4375 799666.9375 587081.1875 685691.7500 542191.5625 553036.8125 629622.1875 515853.6875 382817.5000 461184.7500 1071549.3750 906136.4375 281515.8750 371063.4688 425263.1563 349838.8750 405076.7500 402352.8750 588833.9375 621056.3750 745268.3125 814544.3125 955906.1250 908693.6250 1137520.7500 603383.1250 1217485.8750 648455.2500 636425.5625 433322.7188 339142.0000 490087.0625 357915.0625 407383.2813 620835.4375 767221.2500 410079.0000 1102924.2500 957636.0625 569526.8750 1253041.6250 460372.3438 1929514.0000 445010.8750
3-sulfopropanoate_1 346164.5313 330115.3750 470362.4063 509329.9688 812394.9375 485336.1563 537220.8750 571194.7500 316428.0313 371235.3125 599893.6250 344856.2813 290555.2813 408880.0625 250282.4844 412801.1563 326867.8438 342419.0313 322741.1875 353836.7813 623406.8125 712160.6250 687255.7500 727918.3125 597630.5000 447857.5625 972574.8750 597467.5000 1152073.7500 216683.9844 208751.7344 172696.4688 304001.6250 239881.8438 527832.3125 385289.5625 1531021.3750 725642.2500 452022.0000 440820.9688 647884.1250 540791.6875 930100.1875 184179.5781
3^-UMP 633001.7500 712763.1875 214619.2500 394619.1875 155386.0000 1427446.1250 775941.1250 288940.5938 1293500.5000 790334.3750 392198.5313 1401502.1250 500472.6563 1546172.1250 872267.0000 2555535.5000 893941.1875 1493949.1250 3490203.5000 910656.1250 1096853.3750 1192935.2500 1289543.5000 1220056.1250 425996.3438 465735.1563 618411.4375 313348.6250 290343.6250 802991.4375 1073909.3750 3946145.5000 1627104.0000 4166515.7500 395536.0625 1107477.3750 144963.8281 259366.3125 340146.0000 636421.5000 1101244.2500 352266.8438 941112.8750 2303809.0000
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 3914063.0000 5888189.5000 4625406.5000 3498461.2500 2652304.5000 2240401.7500 5810401.0000 3929463.0000 2304894.0000 3339330.2500 7784293.5000 5442486.0000 1205106.3750 1610480.6250 873273.0000 1576532.7500 1145961.5000 1417434.5000 1205617.7500 1661528.5000 4232374.5000 4014390.2500 4287208.5000 3850895.7500 8478507.0000 3052637.0000 9583803.0000 8421551.0000 8634945.0000 5003316.5000 3085713.2500 3690934.7500 3977446.2500 4030539.5000 1899548.1250 2720633.7500 6768065.0000 12435343.0000 8711931.0000 6230441.5000 11027046.0000 3886082.2500 10250754.0000 5263484.5000
(4-ethyl-2_6-dihydroxyphenyl)oxidanesulfonic acid 855523.4375 1228486.1250 1092011.7500 1258852.5000 801101.9375 1917590.8750 858615.4375 834025.8125 1001580.1880 1261625.3750 1463714.0000 1091702.8750 809322.6875 1127419.1250 847300.1875 997379.6250 1170602.6250 1000200.3130 1444615.1250 898755.3125 1206577.3750 1360010.5000 1304529.6250 1531505.1250 1491229.8750 1525989.3750 1248597.1250 932173.4375 1009445.2500 1291187.6250 977025.8125 1306057.6250 1396860.3750 1003306.3130 1028492.3130 1577890.1250 1075219.3750 1262597.5000 839909.5625 996139.0625 1523019.6250 987772.0000 1791401.0000 1418354.6250
4-Hydroxybutyric acid 265911.2813 359808.0313 230684.9219 272397.6563 109747.8359 201375.4531 243841.7344 584278.4375 552364.5625 569949.6875 6259662.5000 278106.2813 486251.8438 272341.2500 210760.7500 239424.1094 305017.6250 1703754.1250 4580831.0000 191891.0000 414305.8438 161871.1094 1346546.5000 596990.3125 844704.6250 3542156.7500 4074217.0000 3357804.7500 2966448.2500 9839005.0000 994000.1250 10343324.0000 5062051.0000 5315344.5000 253787.8594 188447.8438 976700.6250 818955.7500 221947.0156 303271.3125 297542.2188 6029997.5000 12454528.0000 4058830.5000 4192819.2500 16491578.0000 210010.6719 17840522.0000 227988.8281
4-Hydroxyphthalate 15791.1416 340503.8438 468417.1250 425402.5625 490726.3125 313738.0625 605721.2500 462543.7813 302479.6250 345758.2813 399320.0313 441749.4688 417403.8438 497106.4375 838182.4375 563875.3125 716432.2500 545086.5000 609903.0000 915336.1875 626336.7500 642796.9375 634880.5000 648299.8750 689162.1250 832730.2500 582041.7500 840244.8750 561151.6250 569966.2500 525201.6875 441052.4375 544050.6875 493979.5938 603678.2500 694904.9375 889195.8750 570319.0625 866945.8750 530371.0000 521331.6563 981242.1250 407450.7813 954293.3750 549363.8125
4-methylmorpholine N-oxide 63663.5352 80382.9141 116096.2813 99420.0391 119055.0391 12295239.0000 10294635.0000 15551944.0000 17575292.0000 25810652.0000 19251896.0000 10906916.0000 14474091.0000 6412563.0000 10072634.0000 10906256.0000 12585906.0000 29901892.0000 41916996.0000 15212997.0000 43775680.0000 16638266.0000 18228056.0000 17262398.0000 26461662.0000 15791284.0000 16355763.0000 16030679.0000 18088706.0000 8209738.0000 10772982.0000 14009225.0000 8604303.0000 10325774.0000 13458189.0000 14173408.0000 9532826.0000 12317522.0000 9646583.0000 15323902.0000 16261166.0000 16264152.0000 8934804.0000 4764233.0000 9254617.0000 14900592.0000 5996426.5000 15665849.0000 13978143.0000
4-methylmorpholine N-oxide_1 129592.7813 145778.7969 203752.5781 154800.0313 150328.6250 8248592.0000 9551774.0000 13527320.0000 10911218.0000 11577738.0000 10344089.0000 7155255.5000 11371734.0000 5058650.5000 5833470.0000 7667488.0000 7314148.5000 33664000.0000 25498436.0000 10112017.0000 22322542.0000 20461322.0000 21276158.0000 20150640.0000 26017600.0000 13019967.0000 13317985.0000 13845638.0000 14621798.0000 9533189.0000 6507926.5000 10063244.0000 7868009.5000 10580111.0000 7662270.0000 6303770.0000 6854367.0000 6412834.0000 6379153.5000 19346378.0000 18860372.0000 41026228.0000 9826220.0000 8465837.0000 10859676.0000 10716370.0000 6674307.5000 13497222.0000 7628794.5000
4-O-beta-D-Glucosyl-4-hydroxycinnamate 6287070.0000 6456962.5000 7914568.0000 6139754.5000 6430690.0000 8459704.0000 6783199.0000 5601729.0000 4487866.0000 2434817.7500 7233057.5000 6687782.5000 5135771.0000 6633240.0000 5005766.5000 5705503.0000 4520445.5000 5383342.0000 6869420.0000 2909076.5000 3940901.2500 3367386.5000 4449499.5000 5425218.5000 3399915.7500 3447588.0000 4085194.7500 3752916.7500 3485944.7500 4831701.5000 2890109.2500 5575898.0000 3343053.0000 4598275.5000 2932039.0000 2589931.2500 1470997.0000 4326268.0000 3848876.2500 3904324.0000 3805380.7500 2436681.0000 3279231.2500 4592103.0000
5_12-dihydroperoxy-6_8_10_14-eicosatetraenoic acid 2383732.5000 2347773.5000 3076457.7500 2362639.2500 2730784.7500 3716076.2500 3487495.7500 3226402.5000 2191475.0000 2430602.0000 3582158.0000 6459442.5000 1717587.1250 2313947.2500 2343120.2500 1734624.3750 2903867.2500 2912574.2500 2709309.0000 3181527.5000 2565110.5000 2275510.5000 2979014.2500 2291658.2500 2457569.5000 1975565.1250 2194839.0000 2132116.7500 3559143.5000 3054607.5000 2178382.5000 2677986.5000 1576157.6250 1768614.2500 2871411.2500 2685434.0000 3418416.5000 2399780.7500 2326874.2500 2964039.2500 2725440.0000 1371820.3750 2663892.7500 3053562.0000
5-(2^-Carboxyethyl)-4_6-dihydroxypicolinate 8894489.0000 7885051.5000 7941266.0000 8584402.0000 6693064.5000 13880462.0000 10389151.0000 8035383.0000 12516198.0000 14649138.0000 10039870.0000 11699269.0000 8239203.0000 7639814.5000 8200901.0000 7134928.5000 9298905.0000 9904173.0000 11034108.0000 12118423.0000 14423309.0000 15383418.0000 15005959.0000 14673346.0000 20955422.0000 18027412.0000 20684778.0000 16312428.0000 16404816.0000 17582316.0000 15854269.0000 25275826.0000 15811540.0000 20546572.0000 12133774.0000 14152978.0000 6146341.5000 21489130.0000 21274144.0000 12269674.0000 28386406.0000 12541221.0000 24967736.0000 24955550.0000
5-(2^-Formylethyl)-4_6-dihydroxypicolinate 3059127.7500 2468328.7500 3237631.2500 2793994.0000 2800008.2500 2390278.5000 2642099.2500 2150246.5000 1398370.2500 2620251.0000 7405109.5000 1952637.2500 1998199.2500 2515424.7500 1584763.6250 2086881.7500 1679637.6250 1592749.1250 1641471.3750 1294011.1250 2447389.5000 2882223.0000 3282363.2500 2731822.2500 3878375.0000 2848542.0000 3979538.5000 2890286.5000 4390138.5000 2251937.2500 1835031.0000 1575377.7500 3811992.0000 2681765.5000 1725106.5000 2622152.0000 3926208.2500 3391513.0000 2197066.5000 1861638.3750 4000126.7500 2752735.2500 5528742.5000 1158210.2500
5-(3_4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid 2001484.1250 2315138.0000 1313081.5000 1473510.1250 1294161.7500 1546926.1250 3258455.2500 1697801.2500 3613949.7500 1769129.1250 4199477.0000 2774586.7500 2001822.2500 1041747.3130 2883108.7500 1893183.2500 2595711.7500 3879301.5000 3872538.5000 3355868.2500 2964700.0000 1978230.5000 1783736.1250 2273412.2500 801662.5000 3050067.0000 1184812.7500 3113268.0000 383472.7813 2176835.0000 1471972.2500 1656969.5000 1118918.0000 633307.9375 3878355.7500 5132350.5000 3032002.5000 1264713.5000 1582904.1250 3973577.0000 369531.2188 2303712.7500 850895.1250 1450543.2500
5-(3_4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid_1 38991.1406 54553.2500 44833.7188 64712.4297 43317.6523 44253.3750 35361.8633 36043.5469 968837.0000 1661401.5000 58931.7383 42369.4180 1094071.8750 972248.7500 2000732.2500 1165299.8750 1595893.5000 1477838.2500 2248631.2500 2033139.3750 1963926.0000 1797499.0000 1909089.7500 2027899.5000 1715643.3750 1598653.7500 2179131.2500 1501341.7500 1150270.3750 1875126.7500 923754.8125 1582600.5000 1241381.1250 1706462.6250 1983794.2500 2179629.2500 1127904.1250 2256584.2500 1954903.6250 1489539.1250 1905697.6250 1445860.5000 3215277.7500 2339234.0000
5_6-Dihydroxy-3-methyl-2-oxo-1_2-dihydroquinoline 27294.2344 31645.4277 35588.8945 34975.3789 131486448.0000 146940800.0000 151594768.0000 128479944.0000 125815304.0000 191250944.0000 158307968.0000 134564032.0000 73550056.0000 170672448.0000 318943104.0000 185489840.0000 147409760.0000 209782256.0000 111419920.0000 177181824.0000 151930400.0000 163315888.0000 202220208.0000 168652576.0000 203778416.0000 196906752.0000 199093168.0000 193953392.0000 235587840.0000 126077088.0000 284220576.0000 213894352.0000 243052432.0000 323396576.0000 191180960.0000 149940368.0000 193394016.0000 162300384.0000 269347648.0000 315560992.0000 169944832.0000 306185504.0000 177959520.0000 186840368.0000 272823104.0000 174914320.0000 271527168.0000 284098880.0000
5-Carboxy-2^-deoxyuridine 230209.9219 237420.4688 82722.6094 387298.1250 242018.6406 611914.8125 171248.4531 202571.3281 1472745.6250 1535136.0000 334800.5938 208346.3906 371050.2813 383775.1875 442370.1563 286980.7813 519637.7813 410680.8125 556657.5000 571155.1250 1085282.6250 983931.6250 1148824.2500 1023092.8750 1773598.3750 2540689.5000 1620277.6250 1035397.0630 1234540.8750 1927825.5000 1903241.5000 2619118.7500 1831566.7500 2193758.0000 566641.3125 814391.1250 1004705.7500 1451760.1250 1212578.1250 1214918.2500 1630181.0000 1929685.5000 1472777.7500 2247244.7500
5-Dehydro-4-deoxy-D-glucarate 9686.0586 9907.4062 3886257.0000 2695029.5000 2613780.0000 1215823.8750 929651.9375 4414845.5000 3115586.7500 1564996.5000 1438370.8750 1085058.7500 1334120.3750 1601477.5000 1778148.3750 5513256.0000 1465395.3750 3871240.7500 1648668.5000 1677757.0000 1800863.1250 1647554.7500 4115868.7500 4099806.0000 4326704.5000 4348547.5000 5476682.0000 407238.0000 7483503.0000 4968704.0000 5511084.0000 2858913.7500 1744417.8750 7679089.5000 4328183.0000 11589542.0000 3093247.2500 4111975.2500 1026246.0000 4702331.5000 5323259.5000 3689583.0000 7655229.5000 1140899.6250 7738492.0000 6197337.0000
5-formyl-3-hydroxy-2-methylpyidine-4-carboxylate 26091.2090 23304.9707 22653.8027 27572.5684 1386762.2500 1577357.0000 1383404.2500 1641456.5000 1325854.6250 2382084.0000 1375822.5000 1200991.1250 1683298.0000 2178407.0000 1732683.5000 1301521.0000 1127026.7500 1142978.1250 1250016.8750 1056649.3750 1696740.1250 1326099.8750 1237967.2500 1405000.7500 2158917.0000 2265008.2500 2300796.7500 2141749.2500 3228762.2500 2588809.7500 3410464.5000 2178430.0000 2661898.2500 3212971.0000 3473677.5000 3638148.7500 3083441.7500 2767407.0000 1416993.0000 1935502.8750 1405525.8750 3341518.2500 2975762.7500 1847475.8750 3829094.2500 2771576.5000 3472719.7500 4371849.5000
(5-hydroxy-7-methoxy-2_2-dimethyl-3_4-dihydro-2H-1-benzopyran-4-yl)oxidanesulfonic acid 25245780.0000 24399170.0000 23654336.0000 25995932.0000 18878650.0000 38845088.0000 22940672.0000 22493768.0000 18822774.0000 22062302.0000 33507746.0000 30219244.0000 18623754.0000 23896880.0000 18987952.0000 19455204.0000 22133244.0000 25287610.0000 29218652.0000 28242530.0000 31399578.0000 30323308.0000 30823110.0000 29278664.0000 31636222.0000 28956764.0000 32751366.0000 25910050.0000 26368312.0000 19320592.0000 16683454.0000 36224452.0000 26254584.0000 28642382.0000 30797426.0000 32468552.0000 24468872.0000 35521120.0000 26927876.0000 25031208.0000 42776364.0000 21025076.0000 40259648.0000 30580462.0000
5-Hydroxypentanoic acid 499166.4688 481202.7813 531405.3750 590546.9375 40655.1406 18687114.0000 16912238.0000 28051860.0000 25841018.0000 28819670.0000 17699408.0000 19118518.0000 19204622.0000 12175313.0000 39258504.0000 26589408.0000 15858032.0000 14982231.0000 33684860.0000 7138258.0000 21716294.0000 16349755.0000 19696834.0000 19548812.0000 10107108.0000 31200256.0000 28978576.0000 40463512.0000 35513768.0000 25477128.0000 22555034.0000 43848188.0000 28509186.0000 47257908.0000 37088268.0000 44882792.0000 29248156.0000 70894784.0000 63223076.0000 30278538.0000 46471228.0000 30986036.0000 40033444.0000 17472710.0000 18389278.0000 43449008.0000 40458876.0000 71171896.0000 23644852.0000
5-Methoxy-3-hydroxyanthranilate 26091.2090 34349.3281 30295.3848 30849.4492 4756510.5000 4546589.0000 4983312.0000 4738758.0000 3294449.0000 5663449.5000 5469758.0000 3775319.7500 1596282.5000 2503268.0000 5707335.0000 5043458.0000 2553640.2500 4451438.5000 2685084.0000 4588514.0000 3059021.0000 2785472.5000 4254420.0000 2027174.7500 3643330.2500 3622713.0000 4081924.5000 3928025.2500 3801924.5000 2297004.5000 4271735.0000 2899929.2500 3703115.2500 3067706.2500 2682741.7500 3271162.7500 3828633.0000 3395848.2500 2865576.0000 3307277.7500 2197904.5000 4683916.0000 3497734.5000 2627519.2500 5842727.5000 2727468.7500 5325976.5000 3718974.7500
5-methylbenzimidazole ribotide phosphate 3812157.7500 5619829.5000 3521460.7500 3845041.0000 2523291.0000 8200880.5000 5211744.5000 5012063.5000 13177922.0000 9023726.0000 7801704.0000 7958130.0000 5123598.5000 4990695.0000 6700160.0000 7292925.0000 8830715.0000 6380153.0000 9247544.0000 14390505.0000 9350851.0000 9063642.0000 9403128.0000 9667577.0000 3175420.7500 17016470.0000 5020321.0000 6857965.0000 3088586.2500 6827686.5000 8981632.0000 13576120.0000 8142582.0000 10446508.0000 11742295.0000 11422438.0000 6269414.0000 5944580.0000 4109420.2500 7955575.0000 6005555.5000 9236113.0000 6063609.0000 10668924.0000
5-Oxo-D-proline 189365.7031 184432.5781 213983.2500 219406.3906 221567.6719 3602250.7500 3546589.7500 3878609.5000 3924226.0000 3191729.5000 3637669.2500 3574320.5000 3732452.7500 2180014.7500 1967279.8750 5532708.5000 3300838.7500 2458625.5000 4858692.5000 2398409.2500 4745869.0000 3637523.7500 3092969.0000 2853106.5000 4280965.5000 2587453.5000 2799234.0000 3321133.5000 3342911.0000 3141635.5000 3033803.2500 2740176.2500 2137304.0000 2380003.2500 1923573.3750 1806641.1250 2854692.0000 1926862.5000 2431393.2500 2416157.5000 2496999.7500 3223711.7500 1764771.2500 2154994.7500 2082700.7500 2662230.0000 1757347.0000 3265124.2500 2394790.0000
5-Thymidylic acid 5893560.5000 4689559.5000 3053060.5000 6017787.5000 1962737.6250 13262540.0000 5423193.0000 2633038.7500 5455100.5000 6717639.5000 5751748.5000 2628044.2500 5001108.0000 6603203.5000 7311307.0000 6383233.5000 8949248.0000 7362770.5000 14887721.0000 7364129.0000 13442909.0000 13893439.0000 14617063.0000 14388285.0000 26814778.0000 10950890.0000 25166260.0000 12815267.0000 7832073.5000 8543085.0000 11535739.0000 15251153.0000 11292635.0000 15519345.0000 11094532.0000 10108541.0000 2958296.2500 29233564.0000 11613191.0000 10848110.0000 38407572.0000 5436038.5000 28615102.0000 16212270.0000
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 1556737.2500 2121144.2500 1710236.6250 1913301.1250 1244912.2500 2904476.2500 1937317.6250 1864584.8750 3737732.7500 3040180.0000 2782500.2500 2774073.0000 2465254.5000 2100647.5000 3703649.2500 2203509.5000 3155955.7500 3636543.2500 3132034.7500 4597772.5000 3073073.5000 3108091.0000 3272462.5000 3415318.5000 1875320.1250 5553860.5000 1826066.0000 2758193.2500 1510419.1250 4003477.5000 4062931.0000 3835661.0000 2440962.2500 2956030.7500 5024265.0000 4583525.5000 3840980.5000 2287706.2500 2799036.0000 3418718.0000 2000061.6250 3578508.2500 2325070.5000 5038902.5000
6-(4-carboxy-2-hydroxy-6-methoxyphenoxy)-3_4_5-trihydroxyoxane-2-carboxylic acid 973661.5625 916169.6250 751588.6875 550038.1250 472301.7188 132117.7031 988904.3125 618507.5625 1343076.7500 2544425.0000 861050.3750 678902.4375 2484954.2500 4002341.5000 3540299.7500 3884702.2500 3124327.7500 2881621.0000 7167479.0000 421576.8438 2896756.0000 2902743.7500 2864654.0000 3024505.5000 4062105.7500 1685299.2500 3622816.7500 2809293.0000 2791361.0000 2007422.5000 1844701.3750 4459673.0000 3635276.5000 6599329.5000 438853.4688 488376.3750 3077911.5000 4829463.0000 2636468.7500 3081235.5000 4231327.5000 1815560.1250 5569264.0000 3184244.7500
6-deoxy-6-sulfo-D-glucono-1_5-lactone 480629.0938 586983.3125 453486.5000 601820.3750 373630.9063 841388.8750 527104.3125 411018.1875 394282.3750 442689.6250 792758.8125 731573.2500 350698.5313 564494.7500 651994.7500 562648.1875 573911.0000 634225.8750 1050286.6250 413246.5625 557655.6875 586505.6250 615455.8750 661970.8125 452037.1563 522850.5938 469520.8125 322318.4063 302501.7188 482155.0625 316273.8438 625047.8750 387606.1563 474372.2813 479496.9688 555339.2500 272146.6875 501651.5313 403510.5625 433744.9375 480670.5625 379608.7500 751469.5000 592035.8750
6-Hydroxyindolelactate 15665.5439 21231.4883 20887.7910 20601.9629 5022061.0000 4556137.0000 4860596.0000 6430045.5000 6036754.0000 10118043.0000 3610695.5000 3195755.0000 5870697.5000 6383041.0000 3358693.2500 3029027.5000 3450547.5000 4004102.0000 2437307.2500 4722097.5000 3215279.7500 3122967.2500 2341732.7500 1820959.2500 7323292.5000 6824201.0000 6053954.5000 7328549.5000 10955623.0000 7956329.5000 10741236.0000 8249625.5000 9305051.0000 10104468.0000 8903359.0000 11193467.0000 11624823.0000 11568379.0000 2092328.2500 2837686.0000 5569447.5000 11410848.0000 7455826.5000 7074662.0000 12656083.0000 7794547.5000 9828003.0000 12411796.0000
6-Hydroxynicotinic acid 102610.5781 97885.1797 101656.3281 104727.7656 106055.0391 7830303.5000 8786966.0000 8996219.0000 13274047.0000 13684689.0000 15143840.0000 8308548.0000 9322485.0000 11620636.0000 13027469.0000 8975306.0000 7049939.0000 6502489.5000 5979028.5000 4211365.5000 5155348.5000 9584099.0000 4697533.5000 4960388.0000 6844210.5000 11688882.0000 13708698.0000 15221596.0000 14442845.0000 21515728.0000 15086452.0000 23563022.0000 13989798.0000 23755636.0000 16191155.0000 15137699.0000 14461210.0000 19354674.0000 21141490.0000 7656593.5000 7486433.5000 7727276.5000 22026504.0000 20686480.0000 10218419.0000 27803424.0000 11565044.0000 33253566.0000 16122457.0000
7_8-Dihydro-7_8-dihydroxykynurenate 5069931.5000 5661748.5000 7654169.0000 6430261.5000 7611650.5000 5989912.5000 6329859.0000 6584289.0000 2891887.5000 5795711.0000 11427784.0000 7737660.5000 4449800.5000 4943436.0000 2889986.7500 5148252.5000 4167979.7500 4912618.0000 4528886.0000 4855837.5000 5157048.5000 5950789.0000 6493430.5000 7377168.0000 5270954.5000 4290007.5000 7735411.0000 6017585.5000 6130879.5000 8708672.0000 4271268.0000 4299910.5000 4235490.5000 4780745.0000 6942228.5000 5981997.5000 4205846.0000 5435756.0000 5844371.0000 7322383.0000 7455612.5000 3616319.5000 13126254.0000 7666739.5000
7-Methyl-2-hydroxy-6-oxoocta-2_4-dienoate 28544.0898 19882.4414 28599.0117 12163054.0000 12437502.0000 11940926.0000 17197104.0000 11523042.0000 18902232.0000 12319097.0000 11954065.0000 6063315.0000 5902824.5000 14486537.0000 11971303.0000 7581571.0000 8327324.0000 6924802.5000 7058274.0000 7320092.0000 8354231.5000 10166984.0000 3455931.2500 7304348.5000 7301787.5000 7019139.0000 7471635.5000 7958697.0000 7854263.5000 7582966.5000 5328264.0000 6256407.0000 7263528.5000 6047069.5000 8164368.0000 6679950.0000 5786546.0000 3558124.7500 4611544.5000 2728477.2500 7707117.5000 7017736.0000 5819601.0000 7766135.0000 5802742.0000 7890248.0000 8061568.0000
9-Hydroxy-4-methoxypsoralen 9-glucoside 10861996.0000 12414766.0000 14258769.0000 12273315.0000 8333589.5000 20978666.0000 11896914.0000 10818341.0000 4487643.5000 2265265.5000 13659706.0000 10752209.0000 9573614.0000 14448110.0000 8019505.0000 11923644.0000 8210585.5000 12217195.0000 15531732.0000 2372803.7500 8163122.0000 7650415.5000 6975960.0000 6751221.0000 4588790.5000 4756995.5000 3942358.2500 3149497.7500 4058154.0000 4030322.5000 3924310.2500 5473447.0000 4841663.0000 4662222.5000 3052956.0000 3668257.5000 1427239.6250 5961175.0000 4731246.0000 4393257.0000 4555973.0000 4532897.5000 4575027.0000 4993995.0000
Acesulfame 985578.1250 910148.1250 920255.8125 1405587.8750 800573.0000 2174502.0000 1185032.8750 647456.6875 775801.4375 589719.6250 1433548.3750 1376006.2500 1173593.3750 850275.4375 1484960.3750 985197.3750 1078923.6250 2402652.5000 1822815.3750 2014627.1250 1336481.0000 1377740.5000 1399529.1250 1360416.8750 1792949.0000 428651.8750 1918263.7500 1548438.0000 1025387.8130 1071321.7500 1149325.5000 688897.1875 462547.8438 455001.7500 1603541.2500 1638850.2500 558769.9375 1851549.7500 2812888.5000 1394685.0000 2032345.7500 804102.6875 2038019.7500 1271072.3750
Adenine 25520.8574 25053.4160 23115.3203 29547.7246 645808.1875 547083.8125 2350709.7500 858514.0000 1912748.3750 1931823.5000 1356704.0000 2823310.0000 674388.3125 936228.4375 1307244.0000 656075.1250 1303695.2500 513254.1250 549040.2500 730073.3750 884623.9375 1056590.5000 726259.8125 778771.0000 1049900.7500 1041938.5630 1215607.7500 1170145.5000 571476.0000 743327.5000 698867.8750 519466.6875 2038012.1250 454880.2188 391250.5000 467013.9375 347910.1563 387810.5938 1518300.0000 2126799.5000 5393594.0000 532989.0000 410397.4688 1355810.3750 1291942.3750 390297.7188 470583.9375 499440.7813
Adenosine 3032409.5000 3677993.0000 2620166.7500 6431328.0000 4374618.0000 6673384.0000 2834005.7500 2526748.2500 6965535.0000 7396353.0000 3867215.0000 3599055.2500 4530892.5000 6401859.0000 7779222.5000 5889580.5000 4060319.0000 4763920.5000 8559876.0000 2414703.0000 6261878.0000 6440273.5000 6730727.0000 6560603.0000 3630744.2500 10648908.0000 4754514.5000 3425632.7500 4468448.5000 7355047.5000 6721693.0000 9306323.0000 7096677.0000 8296769.0000 1280247.8750 1156010.3750 1434125.0000 5778074.5000 3820879.5000 3494683.5000 4489264.0000 6765687.5000 5637237.0000 10533580.0000
Adenosine monophosphate 1125146.0000 875720.0625 396579.7813 864314.0625 348431.0313 3107676.7500 1368272.3750 617943.6250 3140172.0000 1510410.6250 669532.8125 2665305.7500 1460772.1250 4520007.5000 2492856.7500 5408044.5000 2074881.8750 3507821.5000 6978137.5000 3549394.0000 2678996.2500 2844945.2500 2968772.5000 2947787.5000 460133.8438 1283761.2500 662827.5000 308241.7500 343608.4375 2046216.8750 2477742.0000 9389541.0000 4259885.5000 11806979.0000 1040916.3750 1426059.2500 98702.6953 394794.0938 196601.3750 1127222.0000 784758.0000 1088583.2500 1162854.8750 6375035.5000
Ala/Ala/Ala/Ser 39128.4922 28750.0879 35112572.0000 30365322.0000 32101508.0000 19533262.0000 112484672.0000 44024844.0000 26037882.0000 29688294.0000 124987240.0000 147492960.0000 21631596.0000 16673212.0000 235843408.0000 268370320.0000 275934528.0000 276228512.0000 272837824.0000 301892576.0000 353949376.0000 129282400.0000 130610728.0000 137496544.0000 136164640.0000 131526192.0000 9764958.0000 174798480.0000 26818612.0000 13252459.0000 18432890.0000 176815152.0000 183314208.0000 227532624.0000 168810560.0000 165573488.0000 112718240.0000 135774368.0000 4999204.0000 10951241.0000 7694106.0000 47763148.0000 12775544.0000 147053008.0000 15019009.0000 224951712.0000
Ala/Asn/Pro 3686497.5000 3384582.7500 2885301.2500 2925970.5000 1918773.7500 4163917.0000 2984576.0000 2741314.5000 1801148.7500 2075547.3750 3118186.2500 2995070.2500 2477244.7500 3652729.5000 2833123.2500 3517859.2500 2244314.7500 3414128.7500 3986985.5000 1702037.3750 2437249.2500 2413526.5000 2442743.5000 2249387.0000 2268275.7500 2626155.0000 1563535.8750 1879297.8750 1556166.3750 2491670.7500 1380986.3750 4094284.2500 2997878.7500 2978068.7500 1850983.0000 2242411.0000 1252643.0000 2219513.5000 2346873.2500 1911153.6250 2797592.0000 1371306.6250 1841699.3750 2011281.8750
Alanine 33879.6055 39984.8789 44208.5781 39507.4609 41007.5039 1333032.2500 1850947.3750 1934954.2500 1918304.1250 1778478.8750 2863748.0000 1189666.6250 1552074.7500 1489305.1250 1752129.6250 1852322.6250 1436588.6250 3735326.0000 2596752.5000 2451947.5000 2919498.7500 3186991.7500 3242018.7500 3380246.7500 5817566.0000 3046766.5000 3088645.7500 3067017.0000 3074712.2500 3628740.0000 2455636.7500 2957891.7500 2334164.7500 2994570.2500 3024458.5000 2319537.5000 3544388.0000 2094784.2500 2257136.5000 4725031.5000 4518138.0000 7287692.0000 3285896.5000 2523522.5000 2362385.2500 4107480.2500 1903995.3750 3680194.0000 4141853.2500
Alanyl-Proline 548294.6250 601067.5625 617979.2500 664875.1875 507803.4375 792914.3750 454891.6875 503605.4688 318153.3438 321869.3438 651047.1250 660212.8125 724531.8125 564092.1250 632016.1875 560427.3125 934489.3125 798809.2500 805085.0625 882444.1250 594965.6250 731402.3750 624595.1875 703324.0000 609675.5000 445591.7500 732196.6875 472202.4063 573967.6250 459680.4375 355747.0000 451625.4375 312885.1875 373565.7500 1123269.6250 921071.1875 2013829.0000 640583.1875 645280.8125 476623.4063 783229.0000 381414.8125 928888.8750 526146.8750
Allamandin 9042135.0000 9592903.0000 9299375.0000 10993933.0000 6464297.0000 13472959.0000 9395956.0000 7949584.0000 4860028.0000 5096450.5000 9328643.0000 10009916.0000 4758651.0000 5036823.0000 5144185.0000 4118902.0000 5613614.5000 4600163.0000 4758129.5000 2609107.7500 5785060.5000 5948908.0000 5950216.0000 6023057.0000 7709274.0000 6122167.0000 6051535.0000 4710871.5000 5643100.0000 6591599.5000 5817638.5000 7265868.5000 6116341.0000 6592939.5000 2238719.0000 3166613.5000 1613025.8750 6182359.5000 6527781.5000 4490024.5000 7258565.0000 4862123.5000 7136093.0000 8561785.0000
Aminohydroquinone 55917.3203 66076.8672 121254.4063 83248.5312 92408.8672 2717257.2500 3070927.2500 2681289.2500 3208636.0000 1937189.8750 3745148.7500 2431558.0000 2220204.5000 1687095.8750 1708940.5000 3258245.5000 2617900.2500 1964893.2500 2450177.5000 2143261.0000 2207152.7500 2235837.5000 2526797.5000 3080470.2500 1962027.0000 2789097.0000 2528717.7500 2696700.0000 2872659.0000 2562401.7500 2379306.2500 2666764.5000 1979741.0000 2065922.0000 2338693.2500 2070020.1250 2461897.2500 2183621.7500 2201541.5000 1952675.5000 2230297.2500 1978262.2500 2831855.0000 2222072.2500 2153119.7500 2985674.7500 1747455.2500 3605175.5000 2883714.5000
Antiarol 19805.0508 18556.0293 19714.3477 16026.8516 3619828.2500 4100900.5000 5215897.0000 2846671.7500 2101808.0000 4209447.5000 3588192.2500 2389910.7500 1233252.1250 1730668.3750 3026577.5000 2840203.0000 2119604.5000 2925649.5000 1332034.5000 3281505.7500 2262821.7500 2077171.5000 3020181.2500 1402634.5000 3369475.7500 3154461.5000 3367210.0000 3457105.5000 3550633.0000 2648649.0000 4505953.0000 2708388.7500 4062068.0000 1950537.8750 2724150.7500 2246201.7500 3332963.7500 3085007.2500 2578516.7500 3694458.0000 2624811.7500 4950564.5000 2209658.0000 2354538.7500 7053746.0000 2334924.5000 6638559.5000 2898523.0000
Aromadendrin 381515.1250 325953.8750 13714912.0000 13116420.0000 14011079.0000 12899527.0000 10923394.0000 15866486.0000 16936822.0000 14654431.0000 10382302.0000 441494.0625 574944.0625 985805.7500 273172.9063 306511.7500 13057089.0000 12643581.0000 11910209.0000 11794076.0000 21513378.0000 13064900.0000 15519762.0000 21221824.0000 15512270.0000 16681865.0000 22677326.0000 11684511.0000 28879648.0000 19083098.0000 262392.7188 17221720.0000 17731334.0000 14223714.0000 17809100.0000 24120192.0000 13603967.0000 23548900.0000 17691700.0000
Ascorbalamic acid 3350917.0000 3794173.5000 2992300.7500 4009950.7500 3121556.0000 634861.4375 3787885.0000 3423404.0000 553959.5000 537380.6250 2846323.2500 2134709.7500 6428393.0000 8259431.5000 5941468.0000 7056649.5000 6346985.5000 7841045.5000 10671566.0000 9784377.0000 4826323.5000 5186557.5000 5384155.0000 5495708.5000 8046798.5000 1057953.2500 8459963.0000 6449471.5000 7285512.5000 795774.0625 607794.7500 1008965.3130 551129.4375 719288.5625 10512334.0000 10991640.0000 10716545.0000 8034094.0000 5638174.5000 5951949.0000 9188576.0000 626994.6250 7692993.5000 994380.3750
Ascorbate 26843.6348 14343.3408 1937809.3750 3696530.7500 3773615.2500 2721495.7500 3023826.0000 4186940.0000 2454455.5000 2735906.0000 1807133.5000 2750688.0000 3189397.5000 4520657.0000 3229713.7500 3453371.0000 1846712.1250 2902551.2500 4163338.7500 2235945.2500 3351712.2500 2899087.0000 4969491.5000 5196207.5000 5493287.5000 5858474.0000 2690196.0000 2522381.0000 3321343.0000 2140134.5000 3485304.2500 2758018.0000 2779944.7500 3738788.5000 2837252.7500 2118687.5000 2084042.1250 2419546.7500 2466652.2500 2900337.7500 3426615.5000 1734566.3750 4086642.0000 2050627.0000 6955827.5000 2326050.2500
ascr#11 395620.4063 425842.4688 464687.5625 414569.0938 29489.2148 1340622.7500 1866840.1250 1713715.7500 2628214.2500 1895144.5000 3778185.7500 2170120.5000 1487764.8750 819120.5625 919336.1250 1991116.3750 2530501.7500 4638764.5000 4518904.5000 6691082.0000 4332807.5000 5652663.5000 4797433.0000 5179276.0000 7433614.0000 2642007.0000 2441345.7500 2744438.7500 2457873.5000 4763405.0000 1675323.0000 2519577.2500 2179440.0000 3516614.7500 2376864.7500 1111731.2500 1276847.1250 1749522.1250 1210161.5000 4839210.5000 5143936.5000 991616.8125 2997601.0000 3856212.7500 3048585.0000 4117679.2500 918572.0625 2060526.6250 1637035.7500
Asn/Pro/Ser 564162.1250 591832.2500 622348.5000 611182.0000 1201700.0000 910730.8125 551534.1250 562265.1875 1679877.6250 2250211.7500 575942.7500 516328.3125 1719359.8750 2474989.5000 1697699.7500 2417396.5000 2390174.2500 2809119.0000 2510688.2500 1333831.1250 1242756.3750 1402280.1250 1519229.3750 1612763.5000 500051.5625 2119091.5000 626641.6250 349532.6563 485745.0938 2440554.2500 2160931.5000 2325604.7500 2083600.5000 2171952.5000 1056218.5000 1239106.6250 250647.0469 514914.6250 502269.1563 640900.5000 575521.2500 1640582.6250 549730.8125 1880075.7500
Asp/Lys/Thr/Thr/Thr 22702896.0000 50397924.0000 36787504.0000 58952196.0000 23031746.0000 30544742.0000 47962948.0000 59468400.0000 39982672.0000 48705720.0000 20198124.0000 83846352.0000 43301188.0000 39390032.0000 55210300.0000 71877200.0000 51586332.0000 40664308.0000 43242772.0000 50589184.0000 31302396.0000 30717100.0000 31873008.0000 31078120.0000 4464725.0000 119548512.0000 4924644.5000 11835823.0000 7190553.0000 14625414.0000 15745804.0000 11695928.0000 19932486.0000 9412555.0000 38496924.0000 28251922.0000 14566154.0000 11274513.0000 8128179.0000 28634302.0000 4517124.0000 39951852.0000 11985496.0000 6838392.0000
ATPA 26443.4668 41250.0352 12214.9658 3692543.7500 3760134.2500 3994679.0000 4136497.0000 4623971.0000 6304809.5000 2672601.5000 2737972.5000 1848823.0000 3847473.2500 3045785.2500 3648186.2500 3305373.0000 3006714.5000 2869630.2500 3478402.2500 3791042.5000 3769035.2500 3850265.7500 4115314.0000 3606029.7500 3421861.0000 3273361.2500 4122253.2500 3084175.7500 3077698.7500 2906911.0000 2507038.0000 3656516.0000 944582.4375 2451191.2500 2798922.7500 3426169.7500 3240263.0000 6081380.0000 4972214.5000 3230654.0000 4716653.5000 2887568.7500 3253680.7500 2962631.5000 2154962.0000 3305957.5000 3577735.0000
Azelaic acid 114365.6016 96914.4062 102192.0078 127086.5781 62885.5469 5495778.0000 6379965.0000 6687601.5000 7252477.5000 6671581.5000 10038259.0000 6324959.5000 5755731.5000 2929658.7500 3621571.2500 8996997.0000 5454706.0000 3501766.7500 3858405.0000 1903747.2500 4254923.5000 4626461.5000 4565800.0000 4718336.5000 4171129.2500 5839237.0000 5867851.5000 7387105.0000 6567649.5000 13967546.0000 4407706.0000 8929371.0000 5156450.5000 6489806.0000 4215295.5000 4752001.0000 3996938.0000 5194135.0000 3909011.5000 7220830.5000 8856440.0000 7628705.5000 8665575.0000 6327643.0000 5171502.0000 12479544.0000 5023053.0000 11597183.0000 3182724.2500
beta-Alanopine 31235.5195 30277.9766 28497.7930 29620.8184 21245470.0000 21464156.0000 21300008.0000 24435276.0000 17065116.0000 35421292.0000 22621434.0000 19747556.0000 16492975.0000 20960730.0000 25468928.0000 28298358.0000 17133662.0000 20113090.0000 18337048.0000 19072960.0000 20832792.0000 20950062.0000 26375434.0000 21716052.0000 27006368.0000 26422500.0000 27452214.0000 27382462.0000 32940202.0000 24627442.0000 34395792.0000 24399700.0000 28709456.0000 26023432.0000 21233706.0000 35600436.0000 23462816.0000 30946842.0000 24932718.0000 24260192.0000 14464346.0000 38838840.0000 34294712.0000 22072650.0000 49746044.0000 19327466.0000 45213936.0000 35895332.0000
bhos_20 8459972.0000 7642227.5000 6487784.5000 8506745.0000 6778274.5000 11266641.0000 6857357.5000 7081528.0000 7791054.5000 7994483.5000 9012274.0000 8192605.5000 5368580.0000 5219351.5000 6508292.0000 4982467.0000 7600942.5000 6771126.5000 6683685.5000 7751518.5000 8763653.0000 7319610.5000 6921870.5000 7466667.0000 8125798.0000 9665976.0000 7943471.5000 8164947.0000 8320458.0000 8426062.0000 6717774.5000 12106118.0000 8462786.0000 8436799.0000 9054862.0000 8959844.0000 6731626.0000 9154499.0000 7961615.0000 8729171.0000 8909777.0000 6247307.0000 8512062.0000 13694485.0000
But-1-ene-1_2_4-tricarboxylate 17319.0566 458489.0625 525819.9375 463642.0000 597717.1875 363888.1250 815033.9375 447465.0313 459259.4688 511318.8125 428840.8750 698560.8125 662423.0000 410772.0313 502935.0313 426027.8438 364192.6250 402412.9063 443473.9375 546072.8750 372841.2188 620801.5625 577504.8125 574038.0625 647442.3125 494494.4063 797088.8750 454033.8125 368905.0625 417586.2813 692391.0625 522002.3438 649985.3125 504775.3125 480864.0000 424163.0938 426488.3438 338154.2500 502799.0938 455799.3125 389878.3438 625155.3125 542858.3125 517510.3438 883673.4375
Cathinone 1797507.0000 1953494.6250 2158212.2500 1742268.6250 1441579.0000 1935533.6250 2373343.7500 1685458.3750 621240.5625 627906.1250 2373074.5000 2123335.2500 955800.2500 1689601.8750 955066.1875 1509563.5000 1021480.1250 1150851.1250 1478938.7500 648458.3125 1271963.1250 1254546.2500 1302501.2500 1350485.7500 1013099.0630 909180.9375 919969.6250 783740.3125 859227.6875 884972.8750 745190.5000 998548.2500 695075.0000 885752.1250 720248.4375 617046.0625 298506.5313 1307945.2500 963625.6250 874445.1250 1229863.6250 600122.7500 1179532.1250 1414382.7500
Chlorogenic acid 2895363.0000 3139711.7500 3151660.7500 3366037.5000 3453702.7500 3623622.5000 3095515.5000 2451816.2500 2175413.7500 1837420.5000 3968799.7500 3511937.7500 2112523.5000 2818220.0000 2870353.5000 3255269.5000 3189710.7500 3662900.7500 3962585.5000 1701343.5000 2012076.0000 2673155.7500 3421539.5000 2975675.2500 2138676.5000 648251.0000 2011109.3750 2688357.0000 1605975.5000 2043121.0000 481503.6563 706130.1250 1790727.2500 1863415.1250 1628638.0000 1459791.0000 767846.8750 2245309.7500 1900874.6250 1539215.8750 2402408.0000 2008764.1250 1689391.8750 1966895.7500
Cholesterol sulfate 28339532.0000 46949008.0000 21702576.0000 33793784.0000 41188616.0000 33024418.0000 25150574.0000 26635682.0000 103188840.0000 57709752.0000 51004424.0000 47339112.0000 34535784.0000 41102196.0000 52694312.0000 27407658.0000 37776252.0000 43727156.0000 41996100.0000 44874712.0000 44108520.0000 43968396.0000 44490864.0000 46824528.0000 29979880.0000 42115160.0000 23972054.0000 39870984.0000 32673354.0000 67403200.0000 49020664.0000 72067568.0000 51624012.0000 48431060.0000 30053282.0000 25728276.0000 60521540.0000 27131778.0000 50591056.0000 44449040.0000 27841216.0000 49624408.0000 46780496.0000 53596444.0000
cis-(homo)3aconitate 24261.0977 22475.4258 20820.8145 22953.0996 25180.4082 4226319.5000 5331255.5000 4288140.0000 4785390.5000 2921292.7500 5738636.5000 4025540.7500 3714900.0000 2950373.5000 2566214.0000 6940953.0000 5727868.5000 2995913.7500 2936113.2500 2686898.7500 2427974.0000 3205093.7500 3615340.5000 4101258.2500 2284393.5000 3522083.7500 3435880.2500 4012849.5000 3918729.0000 3254516.5000 4517015.0000 3538576.7500 2579875.2500 2810773.0000 3556409.2500 2953093.7500 3694900.0000 2660800.7500 2881358.0000 2209308.7500 2964351.2500 2534385.7500 3499164.7500 2988323.5000 3051927.0000 3566845.2500 2648819.0000 4342031.5000 4191181.0000
Citric acid 17095.2832 24090.1992 23793.0762 22469.6387 14435.6826 3964806.0000 2185800.7500 2520704.2500 4399863.5000 1661815.0000 12983308.0000 6245123.0000 2881323.7500 851560.1875 3578814.5000 4145525.0000 2174223.7500 11966827.0000 31784176.0000 27664402.0000 23335950.0000 14215868.0000 5044634.5000 33744676.0000 37191492.0000 19441238.0000 17827270.0000 11792105.0000 11821874.0000 9093944.0000 1137674.2500 38828976.0000 9371069.0000 28062148.0000 1793702.7500 1279255.2500 10712381.0000 15035809.0000 19377734.0000 8894847.0000 13102794.0000 8605791.0000 29226818.0000 3032556.0000 9355312.0000 7011840.5000 1856183.0000 25729154.0000 9286476.0000
Cucurbitacin F 14382505.0000 13699289.0000 10687319.0000 14824139.0000 9702415.0000 11733677.0000 10732237.0000 8946351.0000 58409916.0000 44798304.0000 11250589.0000 14756977.0000 36501292.0000 32517796.0000 42431932.0000 25831506.0000 44524040.0000 44998916.0000 35665012.0000 54074628.0000 28671312.0000 33605480.0000 29648646.0000 29355956.0000 6611104.0000 66429028.0000 5405396.0000 7606616.0000 7968854.5000 57606892.0000 48293772.0000 70087960.0000 64779180.0000 57983776.0000 58059684.0000 67405792.0000 4028451.5000 9013543.0000 4830440.5000 16131871.0000 5789726.0000 42647272.0000 8619476.0000 73752736.0000
Cyclodopa glucoside 453933.0938 563185.7500 450370.7188 477462.5313 236232.8281 659832.5625 346757.6875 313757.8125 405472.9688 585980.2500 547615.3750 527874.3750 527818.8125 630227.1250 617213.3125 549598.7500 593617.5625 672733.6250 891822.5625 617701.8125 745562.0000 708509.3125 731651.6250 757969.7500 698653.9375 822519.3125 634113.2500 379789.5938 318990.8438 665735.1875 543334.4375 748180.3750 633030.0000 763044.0000 523501.0000 676265.0625 364593.4063 787260.8125 563808.3125 565726.0625 868101.1250 428816.0625 746411.1250 779476.3125
Cystathionine ketimine 2323582.5000 2797157.7500 1954846.0000 1647271.8750 1110982.0000 2886064.7500 2803865.0000 2199514.2500 2447390.7500 2768708.2500 3353359.0000 3198210.0000 3010787.0000 4129049.0000 1922165.6250 4726033.0000 3655096.0000 3558356.7500 5128417.5000 4754722.5000 2812704.2500 3036526.5000 3045165.5000 3018921.7500 2069343.6250 3457295.0000 2207422.7500 1414855.8750 1847684.5000 3915508.7500 3685451.7500 3916833.2500 3606348.2500 3174788.0000 5107896.0000 6508840.5000 864481.2500 2560202.0000 1834675.1250 1875863.0000 2732556.2500 2708464.5000 2734376.2500 4616573.5000
Cysteinosuccinic acid 54527.2227 68943.5547 61171.4844 55700.4766 46800.6562 151983.4219 75859.8828 39384.6250 30815.1484 67017.4219 106149.2344 96502.6641 2618676.7500 3771781.5000 5760281.5000 4749906.5000 4319925.0000 3442320.2500 9421121.0000 190397.3594 1253619.7500 1340986.6250 1397864.5000 1307613.6250 186993.4219 58679.1641 225595.3438 89241.1172 130350.9141 106925.5313 61668.9258 183994.8125 93418.2969 195592.0781 167499.1094 190140.7813 61346.4141 341589.5000 94231.2578 407134.4688 201705.4375 59613.0547 318663.5625 195701.1250
daunosamine 276350.8750 322079.1250 290025.3750 273945.0625 247254.7031 405678.7500 318531.4688 307065.0313 979152.0625 720879.9375 438254.4063 428854.0625 310551.3125 346505.3750 325989.4063 293849.1875 371846.2813 365515.6250 406908.5938 413262.6875 558425.8125 563262.1250 577885.8750 553639.8750 789334.8750 771270.6250 837350.8750 714637.5625 679002.3750 1163557.6250 993499.0625 977661.8750 767439.5000 752465.8125 484017.6563 478349.9688 810568.6250 800117.3125 721898.0625 732524.0625 951546.1875 708277.8750 889998.2500 1516002.5000
dehypoxanthine futalosine 4789445.5000 4828021.5000 4038131.2500 5605789.5000 3950079.7500 6569051.5000 3326317.0000 4142572.7500 2690951.7500 2517476.5000 5349747.0000 4138241.7500 3141883.7500 3695228.0000 3105962.5000 3889895.2500 4586323.5000 3851784.7500 4396019.5000 1351667.1250 2590926.0000 3279111.7500 4284361.5000 3347981.2500 3004189.2500 3165892.7500 3396244.0000 2405184.7500 2013355.5000 2947099.0000 3623787.0000 5266889.5000 2712727.5000 2861351.7500 1917772.8750 2306234.7500 1393616.8750 3492960.5000 3293500.7500 2791853.0000 3103961.0000 3106485.7500 3540720.2500 4338215.0000
Deoxyadenosine monophosphate 2283722.5000 2112655.5000 1297323.1250 2612827.2500 741995.2500 5612642.5000 2231164.0000 1076940.8750 2176504.7500 2568955.0000 2439890.5000 995639.2500 1814459.7500 2525190.2500 3519985.7500 2580620.2500 3346825.0000 2732261.5000 6573440.0000 2995675.5000 5050863.5000 4899378.0000 4854743.0000 4761613.0000 7870802.5000 4351818.0000 7116683.5000 3176048.0000 2081262.5000 3307896.7500 4007807.0000 6008615.0000 4621354.5000 7133634.5000 3947655.2500 3129262.0000 500143.0938 7323216.5000 2685227.2500 2412149.7500 11848747.0000 2454762.0000 11540356.0000 6146429.5000
D-galactopyranosyl trimethylammonium bromide 1503003.6250 1939808.7500 2045306.8750 2189208.0000 1273041.1250 2961866.7500 2238996.2500 1892899.0000 1412559.0000 1761921.2500 2443497.7500 2245984.5000 1911355.0000 2003793.6250 2644441.2500 2201465.0000 3005360.7500 2873786.2500 3967015.5000 3607250.5000 2366744.2500 2123259.5000 2417038.0000 2232627.0000 1979947.0000 1928198.8750 2593172.5000 4708446.5000 2651929.7500 3032767.0000 3771859.5000 3468329.2500 113518.5469 811104.5625 1336563.8750 1651365.2500
Dictyoquinazol A 4772925.0000 6128917.0000 4407906.5000 3651060.5000 4124387.5000 7121210.0000 6113152.5000 4082499.7500 4912841.5000 3081524.0000 4863482.0000 5560550.0000 5858793.5000 6530465.0000 6100544.0000 7669656.5000 6736180.5000 7079894.5000 9965065.0000 5120551.0000 5373437.0000 6861448.5000 5509444.0000 5985082.5000 7936498.0000 5572273.5000 6673675.0000 5293830.5000 6888973.5000 397825.5313 5998426.5000 5468773.5000 6091043.5000 6578497.0000 5191053.0000 5952822.0000 5590097.0000 7346369.5000 6930235.5000 543943.0000 6917044.0000 4557957.0000 8252023.0000 7629979.5000
Diethyl tartrate 18998.0840 20047.2871 14642.3027 4062870.0000 4640543.5000 4854962.5000 9268058.0000 6661877.0000 12477414.0000 5090045.0000 5992806.5000 2822390.2500 2694878.2500 7629289.5000 4438833.5000 2495591.0000 3403233.2500 2844164.7500 2625811.7500 2794504.7500 3665291.0000 3964671.2500 1868444.6250 4267692.0000 4841802.0000 4034179.7500 4350149.5000 3748876.0000 4067617.5000 3721004.0000 2720315.5000 3423585.0000 3651313.7500 3301480.7500 4222580.5000 2984042.2500 3284342.0000 1938913.5000 2406439.7500 1843836.0000 4708883.5000 3999100.2500 3266201.2500 4898311.0000 3021161.0000 5092344.5000 4988670.5000
dihomomethionine 620876.1875 737575.3750 715256.5000 816774.5625 357234.5938 741497.1875 846812.7500 2015158.7500 1896541.2500 1231584.1250 736832.5625 201516.5938 286824.5000 146214.2969 309465.2188 263412.5313 277225.5938 445424.6250 1507507.0000 1763120.6250 1685105.6250 1462368.7500 2564832.0000 3255751.5000 2380704.2500 2755062.7500 1947905.8750 2606942.5000 2850932.0000 3151047.7500 2565094.2500 2197250.7500 372973.8438 593988.1250 3288289.2500 3030299.7500 2365086.2500 2621718.0000 2409038.5000 2323614.7500 2661049.0000 3829759.2500
Dihydroferulic acid 4-sulfate 36444.0547 55432.8398 49299.6719 61832.2617 57476.8281 60963.9766 49339.0742 34015.0977 8068481.5000 9431853.0000 76325.6406 49381.5508 2250092.2500 2519268.5000 5461386.5000 2904596.7500 4103584.7500 4107779.7500 5057678.5000 4195232.0000 4653402.5000 4504781.5000 4624116.5000 4891918.5000 4484367.0000 9754076.0000 5447476.0000 4572189.0000 3649757.0000 7211409.5000 4750858.0000 7380162.5000 5856775.5000 6639233.5000 4799213.5000 5166994.0000 2562827.0000 6438571.0000 6137366.0000 4949372.5000 4878749.5000 8905785.0000 9395510.0000 9953835.0000
Dihydrouracil 58450.2891 43196.6953 92765.1953 56013.7227 32676.8457 7649717.0000 5618795.0000 9143340.0000 10300900.0000 9022739.0000 8021381.0000 7009905.5000 5756065.0000 3684930.7500 5720030.0000 6262227.5000 6544709.0000 215992.0781 870133.6875 185599.0000 598176.6250 260674.0156 220546.5000 362226.5625 261952.8594 5889557.5000 6722048.5000 7254290.5000 6354437.0000 8028882.5000 5054689.5000 13413488.0000 5403141.0000 10960767.0000 3726239.5000 5216452.0000 4745645.0000 9001718.0000 6080093.0000 198141.3438 836062.8750 5569873.5000 9089997.0000 3737377.5000 2985775.7500 14142945.0000 6145167.5000 17869890.0000 3966495.7500
D-Man-4_6-pyruvate 2657754.0000 2943800.2500 2787054.2500 3943907.0000 2438841.7500 4576066.0000 2829307.2500 2877708.2500 2047713.6250 2187156.7500 3296236.0000 2792094.2500 2587862.7500 3214311.7500 2561386.0000 2736156.5000 2664783.5000 3282395.2500 3844781.5000 1565048.8750 2915212.2500 2924171.7500 3035474.0000 2999304.2500 2612363.5000 2388793.0000 2587662.0000 2218393.7500 2477768.0000 2815521.7500 2062463.7500 2746905.7500 2083160.8750 2455656.7500 1766882.3750 1898699.3750 1587764.8750 3149842.2500 2580903.7500 2501709.5000 3565222.5000 1996571.3750 3087732.2500 3909828.5000
Docosahexaenoic acid 36300.4727 44717.7734 36076.6836 29996.0195 91234824.0000 53679280.0000 93191096.0000 77207384.0000 104141160.0000 95231680.0000 103147944.0000 120406232.0000 140273680.0000 129189744.0000 103869944.0000 100321472.0000 234030160.0000 177071024.0000 169406064.0000 191909840.0000 176020592.0000 271111936.0000 212071744.0000 241192832.0000 168780816.0000 187110416.0000 167529312.0000 170778208.0000 166292096.0000 135521408.0000 135932800.0000 161822576.0000 162397024.0000 246415408.0000 214565312.0000 236628448.0000 195942080.0000 211867024.0000 217902144.0000 236568784.0000 203777680.0000 118802776.0000 184595360.0000 159054448.0000 145594768.0000 159337296.0000 154589504.0000 191850016.0000
Docosapentaenoic acid (22n-6) 13693.6475 33890244.0000 34933608.0000 35244532.0000 45022512.0000 34230056.0000 26455868.0000 20886080.0000 24605644.0000 47147512.0000 44955876.0000 23659548.0000 20797966.0000 33633916.0000 28304346.0000 28325178.0000 29332718.0000 25265116.0000 39374612.0000 35279104.0000 66058500.0000 58372652.0000 58462816.0000 55170580.0000 54370840.0000 74261768.0000 63320508.0000 88449256.0000 91367480.0000 63173924.0000 75405288.0000 73080096.0000 52641492.0000 49217308.0000 44847512.0000 43215076.0000 56864752.0000 95406392.0000 93967376.0000 69117208.0000 68656736.0000 101176672.0000 64420404.0000 79101792.0000 69777928.0000
Dodecanoic acid 5654764.5000 4805256.0000 4734955.0000 4877080.0000 143968.7188 11611018.0000 8445953.0000 7930474.5000 9532162.0000 19451938.0000 20346568.0000 9564835.0000 16777922.0000 20965782.0000 11035153.0000 15102670.0000 6691771.5000 26928022.0000 13916626.0000 20656426.0000 13874786.0000 23872558.0000 13848982.0000 17199354.0000 22024628.0000 17512134.0000 17667648.0000 20507082.0000 22082362.0000 25259630.0000 14224949.0000 24666356.0000 16694526.0000 15071564.0000 12105382.0000 19694962.0000 13071718.0000 10112569.0000 33324336.0000 15401993.0000 21029060.0000 14633939.0000 29453770.0000 15808629.0000 18439636.0000 40206512.0000 19593628.0000 22220060.0000 18192386.0000
Epsilon-(gamma-Glutamyl)-lysine 1061154.2500 1477509.6250 1162152.1250 607196.3750 927541.3125 2238832.0000 563889.1875 795872.0000 206075.6563 434501.3438 462990.5000 892842.6875 1170300.8750 1740053.7500 596893.0625 1645730.7500 691832.6875 1017622.6250 682644.8125 977557.1250 980249.1250 1050716.1250 1070795.5000 1036003.3130 324833.7500 332091.4063 520442.1250 356585.6875 506068.3125 411212.0625 303063.6250 503920.2500 310211.9063 469955.5938 656080.7500 606723.6875 1031547.5000 423867.9375 482312.9063 415556.5625 455723.1875 278042.6563 679936.8125 446081.5313
Erythrulose 76875.3828 53470.6914 82045.8047 56082.5000 57530.4688 966507.3750 1007407.6250 1210665.8750 1026793.6880 952736.1875 1341935.5000 1208303.7500 1425636.2500 760918.6250 831563.1875 1576676.5000 1337042.3750 2038793.8750 2211171.7500 1000054.5630 2235680.2500 1601247.6250 1747719.6250 2070511.2500 3097967.2500 1337364.8750 1530532.7500 1541033.5000 1729161.2500 1008883.6250 966838.7500 1371898.8750 1558252.1250 962574.5000 843651.1875 729108.5625 817083.9375 903811.8125 903783.3750 3121723.2500 3718158.5000 5595282.5000 991082.9375 1096608.3750 1595634.1250 1464302.6250 956933.4375 1585350.7500 870354.0625
Esculentic acid (Diplazium) 5784287.0000 6317506.5000 5459788.0000 6596754.0000 6074190.5000 9050375.0000 5992134.5000 5732924.5000 9538966.0000 11069966.0000 8674045.0000 6014485.0000 5298227.0000 5496603.0000 3128339.2500 5344462.0000 3527278.2500 5977096.5000 5584967.5000 7155008.5000 8169237.0000 7761042.0000 9466013.0000 9656903.0000 8341884.0000 9406090.0000 12853081.0000 9779218.0000 12755738.0000 10304021.0000 13136043.0000 11188085.0000 11931665.0000 15050093.0000 4871003.5000 6464188.0000 10745520.0000 11142764.0000 10045667.0000 7846447.5000 13086473.0000 13918429.0000 6199110.0000 11056745.0000
FA (18:2) 1308301.0000 2481712.5000 2907778.7500 2659603.2500 2571097.5000 2952137984.0000 1426979584.0000 2018990592.0000 1797789184.0000 2342658048.0000 1752233600.0000 2115232000.0000 2226930944.0000 1968312064.0000 2118705408.0000 2392423424.0000 2779739904.0000 2679323648.0000 3660304640.0000 2257553408.0000 3805010432.0000 1849860352.0000 2765518848.0000 2840197888.0000 2316142336.0000 2469708032.0000 2452078080.0000 2311325952.0000 2269596160.0000 2973775360.0000 983989376.0000 1880913536.0000 2365220608.0000 2462785536.0000 2140529920.0000 2400659200.0000 2307873792.0000 2098119680.0000 2729979904.0000 2203188736.0000 2526567168.0000 2152864768.0000 1912323456.0000 2449310976.0000 2459360256.0000 1826781952.0000 1782375296.0000 2139195648.0000 2078327040.0000
FA (18:3) 188268.8906 266066.4063 336620.0000 292405.0000 269325.3125 421502720.0000 201074432.0000 395097664.0000 228462528.0000 599057152.0000 227202768.0000 515307424.0000 362464000.0000 188255328.0000 205907008.0000 278003488.0000 546387648.0000 280345664.0000 286642496.0000 191865968.0000 280311424.0000 195933136.0000 334739392.0000 267972240.0000 246478080.0000 271025824.0000 285473120.0000 249043984.0000 251242320.0000 264770080.0000 117738592.0000 217669520.0000 267769728.0000 259630400.0000 220139280.0000 263422944.0000 246472816.0000 215367984.0000 247834304.0000 242327360.0000 279372672.0000 278873664.0000 200126608.0000 271027872.0000 273276256.0000 190333280.0000 179801248.0000 235891136.0000 249089824.0000
FA methyl(14:0) 474135.5625 646757.2500 747603.8750 719445.7500 691990.6250 124296992.0000 209486912.0000 138705936.0000 266380640.0000 120310224.0000 274069472.0000 165500576.0000 152850016.0000 304139904.0000 275730880.0000 235944432.0000 133077872.0000 153807856.0000 128128896.0000 196207344.0000 126606472.0000 385343456.0000 253746464.0000 348308160.0000 250518544.0000 362079584.0000 397291200.0000 363961216.0000 366687808.0000 708286016.0000 649798208.0000 798951424.0000 409223520.0000 384634880.0000 630214144.0000 473912352.0000 535149856.0000 291189280.0000 226239968.0000 334004032.0000 350704160.0000 343541888.0000 843700736.0000 484768576.0000 455154528.0000 956593728.0000 388307904.0000 752661312.0000 627795392.0000
Fucosamine 47120.3906 81607.6641 58917.6289 699824.1875 940263.8750 728430.2500 1132680.8750 863072.8125 1348879.6250 812593.1875 893795.0000 914264.4375 853536.3125 1195229.0000 1021523.6880 805226.5625 805716.8750 771182.0000 691087.2500 890533.2500 748755.5625 1026434.1250 630424.0625 880395.8125 866106.5000 1081657.8750 1001677.8750 1019735.9380 1132329.5000 1060038.2500 773964.2500 889360.5000 1231055.3750 919719.2500 1134166.7500 793422.3750 970020.3125 806367.5625 826033.2500 531795.4375 1162803.1250 946028.3125 708959.5000 1036903.6880 805106.3750 1041846.8750 1452563.0000
Fukiic acid 9510687.0000 10926657.0000 11134562.0000 12430028.0000 8931274.0000 17810510.0000 9809935.0000 9884233.0000 3921680.5000 3434021.2500 16952742.0000 12124433.0000 5234034.0000 5497174.0000 4665684.5000 5465550.5000 5430095.0000 6072632.0000 7797686.5000 1997035.2500 5491802.5000 5991308.0000 6183911.5000 7049403.5000 3216172.5000 7468961.5000 2996386.0000 2259138.7500 2647893.0000 4313374.5000 4725012.5000 5090712.0000 3379210.0000 3827517.2500 1969474.0000 2170944.0000 984525.9375 3490304.2500 3143105.7500 3192973.2500 3694573.0000 3632267.7500 4405422.5000 3711471.0000
furaneol glucopyranoside 12353.7969 16600.3555 2840851.5000 3673242.0000 2637345.2500 3274928.5000 1754514.6250 3843567.0000 2892221.5000 2263918.0000 1045193.5630 1085878.2500 4581255.5000 4047013.0000 2149830.0000 2687322.7500 2542612.2500 2189766.7500 2586056.5000 3031719.5000 3616030.7500 1439879.7500 2350107.5000 2489801.0000 2514817.7500 2938947.0000 1444560.7500 1882705.1250 1186176.0000 927465.6250 950581.5000 1548049.0000 1080621.8750 1580269.2500 1026192.3750 1217747.6250 1142992.8750 1642334.7500 857246.8750 1514818.3750 1166063.7500 1279852.8750 1649560.8750 985393.1875 1530768.7500 1588784.7500
Galacturonate 10882.4102 1519575.6250 1714096.2500 1674712.3750 1130901.8750 1358176.3750 847152.8125 1047855.1250 931292.8750 885528.3750 984038.6875 1039729.7500 690613.1250 1662529.5000 2084219.8750 1431396.5000 1809357.8750 1496929.5000 1684582.2500 2377107.5000 1626185.7500 1839185.5000 1978925.3750 1965973.5000 2022569.0000 2302747.5000 820785.8750 2600697.5000 2341349.2500 2612378.0000 1381421.3750 872768.0000 1442294.5000 1232537.1250 1794111.8750 2621103.5000 2022644.1250 2788362.0000 2555135.0000 2297805.7500 1945598.6250 2274440.7500 838683.8125 3195861.5000 1093431.3750
gamma-Glutamylisoleucine 1765777.8750 2047334.8750 2393682.2500 1969671.7500 1642788.1250 5010108.0000 1300147.1250 2068307.6250 1625102.8750 1793430.0000 1889667.7500 1436473.1250 3575832.7500 2557026.7500 2231168.2500 2003381.8750 3837869.2500 3763862.7500 2757922.7500 2759024.5000 2665682.7500 2781144.5000 2910487.0000 3243398.0000 2404183.7500 1997532.7500 2385359.7500 1506878.8750 2503005.5000 2370205.7500 1677226.6250 1319940.3750 1248051.1250 1632740.5000 4968702.5000 3107617.5000 10036202.0000 2456573.0000 1869738.5000 1923514.3750 2212345.0000 1873768.1250 3205919.5000 2078647.6250
gamma-Glutamylleucine 4021308.0000 4699172.5000 3493203.2500 4972711.5000 3698952.5000 5802942.5000 4527512.5000 4002199.7500 5045236.5000 5921697.5000 6004910.5000 6155157.5000 4363670.5000 4543748.5000 5988360.5000 4442362.0000 5603437.5000 5803842.5000 7554832.0000 4949686.0000 6428642.5000 6391124.5000 6572921.5000 7064046.0000 9382525.0000 5762375.0000 9318915.0000 5995972.0000 7386226.5000 5696450.5000 3989602.2500 5955139.0000 3957596.5000 6025825.5000 4256066.0000 3923387.7500 5581652.0000 9282914.0000 8731656.0000 5538795.0000 9511211.0000 4376313.5000 9553801.0000 9628816.0000
Gentisic acid 17967.9375 16984.5000 21412.1543 18173.8691 9009165.0000 5268600.0000 14258229.0000 8177478.5000 12487713.0000 11478021.0000 9128824.0000 4916289.5000 1810585.7500 10296638.0000 4530646.0000 2243914.0000 11117629.0000 15407048.0000 1025625.6880 13070502.0000 13551105.0000 5426662.5000 6532194.5000 3866013.7500 13207971.0000 14250459.0000 13374001.0000 14605824.0000 17385332.0000 4761280.5000 23325240.0000 11758987.0000 36426620.0000 6990089.5000 9105196.0000 2511261.5000 20356608.0000 12259786.0000 14481437.0000 29853648.0000 42459456.0000 20613070.0000 5820105.0000 7237623.5000 23819334.0000 9719217.0000 35379356.0000 1925888.2500
Gluconolactone 26941.8848 19771.8633 27202.3477 23271.3320 22449.2832 7868279.0000 10706985.0000 8204405.5000 7534933.0000 5581805.5000 11433178.0000 9009543.0000 6064000.0000 5720124.0000 7015533.5000 11081196.0000 11264936.0000 10770801.0000 20926596.0000 14052364.0000 18799026.0000 10826893.0000 11478523.0000 24619100.0000 18361776.0000 13519203.0000 13588600.0000 14207466.0000 14240527.0000 18128260.0000 6397483.5000 15591248.0000 10920802.0000 14428318.0000 10691685.0000 7394404.0000 14965163.0000 10370933.0000 17390124.0000 17231996.0000 21390814.0000 8016154.0000 19826592.0000 14226270.0000 12312664.0000 23348592.0000 6325812.0000 22439252.0000 18552904.0000
Glucose 53728.8477 10600826.0000 13041114.0000 15938611.0000 10402825.0000 13549592.0000 13111651.0000 12223038.0000 11567466.0000 22103234.0000 24063588.0000 10994227.0000 8527001.0000 6231658.5000 9582085.0000 7327881.0000 11672022.0000 7151663.5000 5711662.5000 9167018.0000 4059499.5000 15122875.0000 15932830.0000 16825934.0000 16178382.0000 4075962.5000 29173142.0000 4282184.5000 3515709.7500 4856598.5000 16092860.0000 30299678.0000 55334340.0000 42528124.0000 55471612.0000 4700322.5000 4515240.5000 2835941.0000 4498796.5000 4035770.5000 6551884.0000 6645999.0000 32747096.0000 7700906.0000 5620967.5000
Glucuronate 3902336.7500 3699827.7500 3595349.2500 2519505.2500 2893678.2500 2273904.0000 2351842.0000 2264329.5000 2035509.2500 2947972.7500 2815803.2500 1280057.3750 3490553.2500 2481118.5000 2687696.0000 2570795.0000 3276255.0000 3799568.0000 3400704.2500 3290177.5000 4832896.5000 4914250.0000 5098496.5000 5123770.5000 7933620.5000 2073828.8750 12392676.0000 9056380.0000 10157154.0000 4671612.5000 2614998.7500 3830407.7500 3707236.7500 4803132.0000 6736019.0000 5700206.5000 10200210.0000 8916990.0000 6434688.0000 6876459.0000 7735678.0000 2519142.0000 8903334.0000 2866702.2500
glutamyl-isopropylamide 818428.9375 892305.0625 893385.7500 880322.0000 666480.2500 1386442.6250 836582.3750 799694.8125 865509.3750 702304.2500 1077220.2500 972735.7500 206670.0781 418826.8750 737658.3125 771334.1250 594336.2500 350293.6250 597696.0000 1070046.0000 1164414.1250 1001409.0630 1036845.1880 1225731.5000 1343701.5000 1142412.2500 1442608.3750 1141547.3750 973352.2500 188496.7344 973781.1875 1039694.0000 893993.8750 999158.8750 572410.8125 467965.4375 609761.5625 2033733.1250 982821.1875 1049609.0000 1820052.5000 996676.2500 1619503.0000 1342735.1250
Glu/Val/Val 440836.6563 500682.7500 360006.7813 592232.3125 448576.5313 901294.0625 469296.9688 420226.4063 459816.3125 496845.9375 557923.3125 602546.0625 432383.5313 412381.3438 539341.0625 378786.8125 466288.0625 525865.1875 648489.1250 285627.4063 594153.6250 630746.0625 584220.3125 606177.2500 788362.3125 704804.6875 748651.0000 460640.7500 586754.8125 542960.0000 545100.1250 734256.0625 516525.2500 513208.2188 281569.5938 332970.4375 191193.1406 803392.7500 708018.9375 449946.0313 899121.8125 482269.2500 1075051.5000 822850.0000
Glycerol 386624.7813 326162.1250 334967.3750 317719.2813 48033.0312 3021632.5000 2793569.0000 2471156.5000 2798167.7500 2310668.2500 2404649.0000 2859422.2500 2228565.0000 1687791.3750 2416122.7500 2667167.7500 1821682.3750 4864348.0000 4193496.0000 5327453.0000 5386674.0000 5702267.5000 6516312.0000 8674745.0000 5979876.0000 4285860.0000 4010598.0000 4282505.0000 4160501.2500 4953152.0000 1944675.1250 6226584.0000 4097287.0000 3833216.7500 2631234.0000 2685460.7500 2415405.7500 2427196.5000 3028645.5000 6465911.5000 7430508.0000 5120733.5000 5946262.0000 3502235.0000 4133705.5000 4957088.0000 2347574.0000 5382361.5000 2173815.5000
Glycerol 3-phosphate 476950.9375 752577.6875 296819.1563 941910.8125 241226.2344 1473230.2500 891398.5625 335001.4688 311583.6875 245732.3750 994412.1250 938362.2500 735994.6250 1232971.3750 1849291.8750 1876147.7500 3408807.5000 1973947.5000 4411371.0000 1461423.2500 1865358.3750 1826641.7500 2057253.0000 2096994.8750 4724505.5000 996368.6250 4535040.0000 1884355.8750 1000859.3130 782462.9375 550927.6875 865330.6875 546165.4375 1304841.5000 1747269.5000 2339934.2500 433433.5000 5808109.5000 1661178.1250 2413662.7500 6789192.0000 517987.4063 5325250.5000 1132502.5000
glycerophosphoserine 505479.3438 315995.5313 366723.7813 460886.3438 241212.2500 817957.1250 505306.3125 274371.8750 688560.1875 795273.6250 532055.3125 302287.3750 807587.0625 678032.1250 919406.2500 914007.5000 916363.3750 1703051.2500 1933030.3750 1283284.3750 1343253.5000 1450589.2500 1344395.3750 1426826.2500 1720455.5000 792692.0625 3451144.2500 1544522.3750 1296490.5000 1719558.5000 1308967.5000 2543418.0000 1629722.0000 1763295.1250 1420340.0000 1754987.8750 881008.9375 1775506.8750 970550.2500 1221367.0000 3212905.0000 842350.1250 2320508.0000 1520536.0000
Guanine 638851.5000 629196.8750 738420.0000 768751.3125 572722.9375 843208.8750 552987.5000 461684.2813 655665.9375 788589.8750 860276.9375 420312.7500 567899.0000 609952.8125 859327.1250 473956.7188 1051199.8750 983699.0625 1253921.6250 1024525.8130 1638046.6250 1643298.8750 1749209.5000 1750832.6250 2882425.5000 948475.0625 3468985.2500 2342666.2500 1542037.5000 1394825.1250 742142.6875 1048507.7500 786011.7500 772070.5000 1741129.7500 1156556.8750 2006667.3750 4438206.0000 1889988.5000 1616668.8750 4275206.5000 784557.5000 4156843.2500 1103487.6250
Hippuric acid 21549.7285 638773.1875 600754.0000 600747.8125 732963.8125 576773.6250 908236.9375 625274.5000 500619.2500 581246.1250 670688.5625 1065868.2500 748300.0625 462671.3125 509061.2500 495954.0313 522006.9375 413773.1250 462555.5625 543072.2500 430812.3438 664429.6250 738050.6250 830839.3125 714593.8125 724260.2500 738397.5625 781669.5625 643172.5000 813312.5000 971568.8750 695840.2500 857740.3750 630265.6875 836433.3750 361809.0938 431456.1563 276677.7188 1155352.1250 840110.8125 694278.0000 1033850.0000 581356.2500 974686.9375 1334765.6250
Homocysteic acid 1812079.1250 2317865.7500 2031587.3750 2510508.7500 1691220.3750 3522523.7500 2066694.8750 2039123.7500 2034190.6250 1804813.1250 3262686.7500 2370754.0000 1619318.1250 1842224.5000 1396324.3750 1631009.8750 1737636.1250 1365622.1250 2083353.6250 2071183.6250 2586369.2500 2646770.2500 2603293.5000 2602753.5000 2628057.2500 3550677.7500 2851051.7500 1932375.8750 1929570.5000 2715028.7500 2396547.2500 2860691.2500 1848064.1250 2341841.5000 1826251.8750 2687225.0000 5307765.5000 2919731.0000 2409938.7500 2511313.2500 3397724.7500 2606735.2500 3193447.5000 3072640.2500
Hydantoin-5-propionic acid 1915000.5000 1455014.1250 1134797.3750 2988130.5000 4269748.0000 247026.3906 778399.6875 2188952.7500 156814.3594 222473.8750 3179371.0000 1843892.8750 541439.1250 755799.7500 496747.5000 577000.3750 500801.5938 662836.0000 766153.6875 849843.3125 848276.6875 824340.1875 1014387.3750 895806.8125 376809.1250 132980.0469 455718.8750 336413.3125 330075.7500 144208.5156 123211.3516 369922.3438 337078.9688 492769.1563 877720.5625 758614.6250 474965.8438 488531.2500 357269.5000 573521.5625 489138.3750 167309.5156 494695.0625 328010.8750
Hydroxyprolyl-Isoleucine 5466842.0000 6864833.5000 5713725.0000 7051030.5000 5070915.0000 9124215.0000 7042708.5000 6751506.5000 5179586.0000 4732756.0000 10834608.0000 8861972.0000 7329506.5000 8120315.5000 9192079.0000 8254352.0000 8454052.0000 9957839.0000 12332423.0000 6578902.5000 6828362.0000 7217324.0000 7353104.0000 7086709.0000 5904978.0000 7778288.5000 5767136.0000 5020076.5000 4172503.7500 5156686.0000 4772863.0000 6224250.0000 4162243.5000 4798794.0000 6719986.0000 7614266.0000 6035684.5000 5584196.0000 5377366.0000 6234089.5000 6284125.5000 5102861.0000 6805183.5000 7096413.0000
Hydroxypyruvic acid 127274.4766 126221.9375 144215.7656 137688.9219 99169.2266 30161356.0000 29255138.0000 40064320.0000 30223598.0000 35127616.0000 47944284.0000 37680148.0000 28700168.0000 1986051.0000 1958667.0000 29699936.0000 23006224.0000 28004460.0000 35778744.0000 7818616.5000 34255584.0000 27429738.0000 21659314.0000 23408210.0000 35576884.0000 19539798.0000 22532908.0000 23349952.0000 23704036.0000 3486823.7500 1681788.2500 3577274.7500 3536256.0000 5807496.0000 17335936.0000 15204584.0000 2944938.7500 2805666.0000 2787859.7500 71942824.0000 86386048.0000 6622283.0000 3372432.7500 3274094.0000 9555698.0000 3334661.5000 1502586.2500 3908314.7500 8745830.0000
Hypoglycin B 14863.4287 967135.2500 1189038.5000 1077208.0000 1001195.1880 628483.1250 1076313.2500 990630.1875 936506.3750 544290.2500 625871.5000 1248407.6250 1206819.7500 597636.8125 665149.3125 597526.0000 490930.9688 736780.3750 761511.8125 793346.5000 625916.5625 890738.4375 945271.0000 976179.5625 926679.3125 1449774.3750 776412.3125 1565878.3750 780270.8125 1059142.3750 756846.3125 676888.5000 721729.8750 502002.4688 768921.1875 675919.0625 744593.8125 791923.2500 1278040.2500 1147526.8750 724747.5000 1890063.5000 736256.1250 1250628.8750 1369028.0000
Indolelactic acid 12819.2549 8006584.5000 6408794.5000 8609031.0000 6966238.5000 8668965.0000 2336393.2500 9699515.0000 8878826.0000 7820506.0000 16077909.0000 12663348.0000 8516413.0000 13010153.0000 19492724.0000 6284565.5000 17119202.0000 12825827.0000 14082977.0000 9805589.0000 16039795.0000 11540189.0000 11607681.0000 11279530.0000 11961350.0000 7979581.5000 13376872.0000 11949569.0000 8936552.0000 14652695.0000 13221901.0000 14180527.0000 10268378.0000 18249420.0000 14923665.0000 17480750.0000 22182676.0000 9892995.0000 9390635.0000 7918313.0000 8821922.0000 16289013.0000 16937346.0000 11820086.0000 6845004.5000
Inositol cyclic phosphate 668273.4375 644652.7500 546390.6875 718254.0625 698731.5000 5169737.5000 623871.9375 933945.4375 1892300.1250 2199383.2500 822960.6250 1006747.3750 1433674.1250 791922.8750 1085728.7500 889146.5000 1016965.0000 1574347.5000 1201799.2500 1380719.8750 3605331.5000 3647903.0000 3654642.5000 3745460.2500 5004667.0000 1570739.7500 8661010.0000 8297193.0000 6485181.0000 2817790.2500 3234418.0000 2597811.5000 3091722.2500 4505321.0000 1103178.6250 1574236.3750 9565593.0000 7959062.5000 5373612.0000 6794781.5000 8001441.5000 1212797.8750 8260726.0000 2589969.5000
Isoleucyl-Alanine 19780874.0000 21376228.0000 25137266.0000 16092500.0000 18276716.0000 32606994.0000 16834586.0000 19062184.0000 8808122.0000 8403815.0000 16731750.0000 18160652.0000 51768692.0000 27083632.0000 32354360.0000 26796434.0000 49706952.0000 51832900.0000 34293300.0000 43790608.0000 25172740.0000 26443888.0000 23076098.0000 27723152.0000 18309342.0000 5833393.5000 17673684.0000 16263691.0000 31383020.0000 10949257.0000 6879979.5000 6698511.0000 9146638.0000 8522662.0000 61704380.0000 35355332.0000 116843008.0000 18200406.0000 21379770.0000 22735024.0000 16155139.0000 5694657.0000 27227086.0000 7209422.0000
Itaconic acid 38665.4883 50448.9961 53069.3945 42586.7109 62738.4844 956245.3750 1533777.6250 1161068.3750 1085390.2500 1091774.2500 1005428.0000 802765.0000 753049.2500 709351.2500 757691.5000 1511431.6250 984071.0625 2678206.7500 2374660.2500 1840785.7500 2032022.5000 2951859.2500 3761645.5000 3359976.0000 3139085.5000 1842183.8750 1835553.8750 2009874.8750 1963263.3750 1967898.5000 993402.5000 2604748.2500 1498226.1250 1403227.8750 1673400.3750 768975.4375 2004553.3750 1992198.6250 1702157.7500 4682292.5000 3893248.5000 830033.0000 1731240.6250 987400.1250 1369932.1250 2583100.7500 953300.1875 3136321.5000 1020476.6250
jamaicamide B 80161392.0000 78658880.0000 80164408.0000 89845960.0000 112987384.0000 177495792.0000 68955144.0000 80760624.0000 117443496.0000 104875920.0000 82341296.0000 81671104.0000 139069712.0000 90251880.0000 111756416.0000 85716312.0000 127073296.0000 144903344.0000 128785688.0000 180691856.0000 96753256.0000 96303888.0000 87550056.0000 78508472.0000 30144214.0000 126722976.0000 18377244.0000 48526908.0000 22990022.0000 136657568.0000 58736112.0000 85631288.0000 54228980.0000 46872516.0000 158083824.0000 219209040.0000 44141072.0000 33061418.0000 43168776.0000 110228152.0000 24057920.0000 62358224.0000 25376702.0000 101383864.0000
Kynurenic acid 11899699.0000 11996051.0000 14042229.0000 15198633.0000 8022215.5000 21998402.0000 18928324.0000 12223298.0000 9886551.0000 13851986.0000 14622415.0000 22561364.0000 11121827.0000 16500001.0000 11021845.0000 13855748.0000 12979215.0000 15678821.0000 17232774.0000 20522294.0000 19860564.0000 21182600.0000 19828622.0000 20318978.0000 27211016.0000 11076626.0000 30944130.0000 21211422.0000 24684532.0000 19053282.0000 17394934.0000 21653270.0000 14921833.0000 19339162.0000 23341490.0000 26532926.0000 18061842.0000 27760498.0000 30722396.0000 17974722.0000 44029376.0000 12131986.0000 34651384.0000 24461318.0000
Lactic acid 3624639.7500 3533906.2500 3792571.0000 3768868.2500 88674.4062 4651968.0000 5657796.0000 6035628.0000 5351399.0000 10322503.0000 6231917.0000 5864603.5000 6073257.0000 5202465.0000 4764864.0000 6565568.0000 5659831.0000 5263085.0000 7634933.5000 5323434.5000 6144130.5000 5135106.5000 5224335.5000 6631812.0000 7596271.0000 5968333.5000 5858158.5000 5863495.5000 5963520.0000 5473306.5000 4768414.0000 5029896.5000 5058220.0000 5058615.0000 5935006.0000 5442254.0000 5253794.5000 4456329.0000 4579458.0000 5026231.5000 5974561.5000 5390679.0000 5095027.0000 6015882.0000 5887296.5000 5495345.5000 4717024.5000 5298666.0000 5535659.0000
Leukotriene B4 3945851.5000 3391536.0000 2699721.2500 5183234.0000 4356191.5000 6934468.0000 3653873.5000 2725119.0000 10545874.0000 8370470.5000 4260646.5000 2212138.7500 1449436.0000 1652034.0000 1681171.5000 852773.4375 2454470.5000 3646393.7500 2612607.2500 3373405.7500 6529585.0000 5297088.5000 5200451.5000 4457337.0000 10503559.0000 7786679.5000 6262586.0000 12723560.0000 5151268.5000 8288768.0000 4356413.0000 2185786.7500 2505543.7500 1738766.1250 3763512.7500 4339953.5000 5521159.0000 11869775.0000 5880550.5000 13668664.0000 5936043.0000 5240530.0000 5720306.5000 4258608.5000
Lotaustralin 2019963.6250 2801418.2500 2365122.0000 2811087.7500 2287915.0000 3857689.0000 2318564.5000 2089874.7500 4551050.0000 3544154.0000 2297613.7500 2551864.7500 3623742.0000 2206827.2500 2964748.7500 2034653.0000 3143285.2500 2837157.0000 2559584.7500 3077718.0000 3863081.2500 2385156.0000 3039020.0000 2830685.0000 2387024.0000 5404535.0000 2295690.5000 2231996.5000 2700117.0000 3565242.7500 4190133.7500 3911856.0000 3504703.5000 2972517.2500 2498241.7500 3065150.2500 1814685.7500 3460159.7500 2767249.2500 2639330.7500 2711564.5000 4200690.5000 3390436.0000 4136932.7500
LysoPE(0:0/16:0) 9642401.0000 13116774.0000 10614567.0000 15947943.0000 11739843.0000 14915796.0000 11000463.0000 13517905.0000 15337762.0000 14325382.0000 18264002.0000 13364484.0000 12779928.0000 15261036.0000 11339976.0000 12456446.0000 14664882.0000 17188628.0000 13689007.0000 14305823.0000 17357350.0000 13517218.0000 18132526.0000 16480874.0000 32006324.0000 19493418.0000 18484784.0000 20109142.0000 22458408.0000 20609872.0000 22893606.0000 37153572.0000 21618338.0000 20117680.0000 13140856.0000 14191874.0000 17926328.0000 31117306.0000 23106480.0000 13038526.0000 29592770.0000 14511413.0000 23817824.0000 32676842.0000
Lysyl-Valine 1519318.8750 2125209.0000 1801658.3750 890066.8125 1000641.6250 3212973.5000 687377.4375 1484564.1250 141430.5469 181276.5781 634951.7500 1218546.2500 799056.5000 563209.3125 255999.8281 542167.9375 396679.6875 409928.1563 271092.7500 482545.1563 638328.7500 733339.9375 735921.8125 879437.5625 279761.2188 142435.5000 281518.0000 211043.4688 273342.7188 168229.8906 122907.2422 103552.6406 100323.3906 393650.7500 364167.5625 1117270.5000 260736.7656 267318.5938 457390.3438 336845.0313 101090.4609 370072.5625 148762.4688
Malic acid 121011.3125 114914.5156 143533.3906 99811.1719 91747.9453 14301520.0000 21535954.0000 19056310.0000 20296582.0000 15589964.0000 23537492.0000 28805228.0000 15691544.0000 12234306.0000 17223910.0000 25054780.0000 13111500.0000 31468054.0000 52973588.0000 39365376.0000 37012664.0000 38215152.0000 32480780.0000 42048920.0000 79746944.0000 51989440.0000 54711028.0000 59001616.0000 56853784.0000 73140088.0000 25379808.0000 80073424.0000 46987864.0000 57268956.0000 59163492.0000 26501442.0000 37260384.0000 29225148.0000 44342112.0000 38286756.0000 38982104.0000 28447428.0000 63567876.0000 53711584.0000 33180056.0000 52863888.0000 18551942.0000 95750000.0000 67274400.0000
Medicagenic acid 25183352.0000 26367008.0000 10112993.0000 25529052.0000 27238730.0000 15976881.0000 17287916.0000 17044038.0000 59854688.0000 28366760.0000 26326674.0000 19693972.0000 18652468.0000 18426636.0000 14188242.0000 12009591.0000 17449634.0000 28141376.0000 15174264.0000 27137634.0000 24327508.0000 22959192.0000 20489348.0000 23955246.0000 11670221.0000 48630868.0000 17589322.0000 14659050.0000 13264114.0000 35739612.0000 26654286.0000 21785282.0000 20075622.0000 22810662.0000 20252692.0000 21848354.0000 19995834.0000 8491095.0000 6929733.5000 16542535.0000 12478980.0000 27499094.0000 29817806.0000 23322292.0000
Medicagenic acid_1 74818488.0000 65804652.0000 32400516.0000 79176784.0000 82978704.0000 27044020.0000 51773760.0000 54843696.0000 187430224.0000 72501376.0000 78719888.0000 64069368.0000 34523072.0000 32683126.0000 25501734.0000 23080060.0000 34438712.0000 69526080.0000 19514022.0000 57945592.0000 48136088.0000 48206644.0000 44431752.0000 48138648.0000 25209880.0000 120086584.0000 52275896.0000 41641980.0000 31912466.0000 86794328.0000 70257456.0000 29758718.0000 28320276.0000 29439772.0000 44815964.0000 37599956.0000 38342508.0000 16885270.0000 14280465.0000 35717056.0000 33146476.0000 63625260.0000 48075392.0000 43125316.0000
Methacholine 1161588.5000 1635614.6250 1511513.3750 1448302.3750 943624.3750 2278835.2500 1609592.8750 1484416.6250 1025150.6250 1379101.1250 1878626.0000 1665724.0000 1404281.5000 1651794.0000 2001577.3750 1653980.6250 2108724.5000 2298753.5000 3188147.0000 2829739.2500 1661651.0000 1582918.5000 1636342.7500 1607545.7500 1491400.2500 1557530.7500 1815799.1250 3427837.5000 1797805.8750 2210574.0000 2886407.7500 2430799.5000 514106.2500 1001969.6250 1149354.3750
Methyloxaloacetate 18747.6992 12026.2139 2048283.2500 2372559.0000 2686276.2500 2651777.2500 1552678.6250 2989795.0000 2395547.7500 1813905.3750 1295508.2500 1550882.2500 2938733.0000 2944436.2500 1860351.7500 2440645.0000 1484251.3750 2338475.0000 2348548.7500 2088125.1250 2841373.5000 1455330.6250 2250767.7500 2002038.6250 2108225.5000 2201453.2500 2171512.0000 2090498.5000 2255741.2500 1657266.1250 1696407.8750 1984774.7500 2344715.7500 1461261.3750 2300003.2500 1392035.5000 2055844.8750 3088907.2500 2468090.5000 2518629.2500 1785614.5000 1484641.6250 2734622.7500 1715390.3750 2541003.7500 1543803.3750
minimycin 955776.1250 942949.0000 794662.0000 641933.8125 375857.6875 1126762.6250 911644.4375 688268.9375 412602.4063 466448.7813 796179.1250 985548.6875 958242.8125 1219759.7500 1006925.3130 1150756.2500 1056417.1250 1094834.2500 1711579.6250 1356783.7500 1192739.8750 1089461.5000 1212963.3750 1223438.5000 938447.2500 553144.1250 931778.8750 970739.5000 839921.4375 704595.8125 653076.0000 1271803.6250 795706.7500 1265519.5000 1392577.3750 1275690.7500 628748.3125 1208518.6250 872570.1250 1052219.1250 1338529.0000 569660.8125 1387428.8750 1072079.5000
Monomethyl sulfate 27619.9609 21746.2910 2271335.7500 2028312.5000 2953934.0000 2767141.0000 3078276.7500 2598557.2500 2280077.5000 2364907.7500 4066787.2500 4479175.0000 3134561.7500 3344436.5000 2519163.7500 3109605.5000 2465701.7500 2763669.7500 3220159.0000 3171185.2500 2810245.0000 2990711.7500 3099680.2500 3491715.0000 3149438.7500 4049683.5000 2809244.5000 4237219.5000 3367948.7500 3072932.0000 2857213.7500 3447553.0000 3296159.5000 3630739.0000 5968654.5000 3376136.2500 2387786.0000 3045317.0000 3103370.0000 3045418.2500 2602715.0000 2757939.7500 3673498.2500 3752096.2500 3889397.2500 3251109.5000
Mumefural 984257.7500 1309133.7500 983324.5000 1040769.6250 866974.8125 1636541.6250 825360.7500 949332.3750 525023.1250 473309.9375 1840178.7500 916186.5625 846942.7500 1234501.0000 1091377.7500 978473.7500 763153.3125 1189663.1250 1609174.6250 522861.0000 1130936.8750 1312078.6250 1145039.2500 1080627.7500 1194774.5000 927826.1875 1070714.2500 844636.0000 1037955.1880 788098.5625 657168.8125 1374796.8750 930261.1250 749992.6875 597684.0625 575654.7500 332528.5938 1222027.7500 718053.0000 801439.5625 1803662.3750 772561.5625 1332193.2500 1046670.0630
Myristic acid 1610274.1250 1232312.1250 1255625.3750 1269741.8750 600342.2500 45697100.0000 46269192.0000 42785980.0000 53275120.0000 44587400.0000 88127416.0000 41176228.0000 44713296.0000 63466304.0000 65759540.0000 55173260.0000 37835580.0000 50254092.0000 58461512.0000 47809528.0000 44715972.0000 78175880.0000 65523612.0000 83031104.0000 68906712.0000 82373552.0000 89605344.0000 80233112.0000 84613768.0000 111652864.0000 120228440.0000 144218608.0000 87762064.0000 85233832.0000 109391664.0000 93538536.0000 118250624.0000 84055056.0000 73963400.0000 85946008.0000 80831656.0000 82822960.0000 143479232.0000 87514088.0000 90173592.0000 166022000.0000 103307936.0000 123675208.0000 120336984.0000
N2-(gamma-Glutamyl)-4-carboxyphenylhydrazine 3530965.5000 3636757.5000 3652144.5000 3611312.7500 2546082.0000 4563136.0000 3287971.7500 3205827.5000 3503124.0000 2974204.7500 4666868.5000 3806750.5000 3422112.5000 4114219.7500 3778147.5000 3994305.0000 3779075.7500 4664015.5000 5135379.0000 4407465.5000 4650144.5000 4618418.5000 4928019.5000 4926243.0000 3623746.7500 5194812.0000 3153408.0000 3367907.7500 2842765.7500 3607946.5000 3598985.7500 4135821.2500 2941070.7500 3943473.5000 4655413.0000 4456615.0000 3634939.5000 4236295.5000 3399879.5000 3790450.2500 4129105.5000 3283370.0000 4524921.5000 5313780.5000
N3-hydroxyethylcytosine 20299.8262 31487.6191 19333.8828 24521.3184 3610406.0000 4800175.0000 5744866.5000 5289166.5000 4514803.5000 9023638.0000 10406645.0000 12623993.0000 4592695.5000 4281730.0000 14031201.0000 11940174.0000 7468961.0000 11458195.0000 8616551.0000 7455015.0000 8455285.0000 9489132.0000 9039002.0000 14452036.0000 8794526.0000 9390491.0000 9635466.0000 9656992.0000 13253199.0000 6450607.5000 13374257.0000 9729046.0000 12641599.0000 7643466.0000 5606536.5000 8034917.0000 4596430.0000 5277003.5000 10397676.0000 9269183.0000 21064488.0000 11432603.0000 13341274.0000 12536800.0000 13759544.0000 5004016.0000 13544410.0000 8900811.0000
N3-hydroxyethylcytosine_1 1635461.5000 2045718.7500 1649050.1250 3689540.2500 2509650.2500 4674239.0000 1959646.7500 2291107.5000 3520893.7500 2241518.5000 3184330.2500 1955292.1250 2082531.0000 2164621.5000 2349969.2500 1778425.5000 2659672.2500 2657875.5000 2577045.7500 2272223.5000 2942577.5000 3003501.5000 2932991.2500 3179745.5000 2194121.0000 5196733.5000 2339263.7500 1643572.6250 1861285.7500 2520457.7500 2947434.2500 3314061.5000 2656531.7500 2941195.5000 2079983.1250 2372574.0000 3574143.0000 2578451.7500 2138196.7500 2225592.5000 2664256.7500 3542421.2500 3297745.2500 2878173.0000
N3-hydroxyethylcytosine_2 17428.7520 19862.6309 18868.2559 24521.3184 5336067.5000 7161511.0000 5744866.5000 6967750.0000 5397941.0000 8337123.5000 7256477.0000 6804046.0000 5247178.5000 4308101.0000 9484440.0000 8066535.0000 6717444.0000 6847750.5000 8278819.0000 7272265.5000 8585459.0000 9018673.0000 11428018.0000 13206957.0000 7232090.5000 7720600.0000 7680244.5000 7916109.0000 5179611.5000 7916442.0000 5746959.5000 7202461.0000 3687618.7500 5056592.0000 5293328.5000 6309699.5000 4874002.0000 4869428.0000 12258189.0000 15048195.0000 13412642.0000 5450379.5000 5057439.5000 9191340.0000 6132478.5000 5853024.0000 6133596.5000 6596877.5000
N3-hydroxypropylcytosine 556332.3750 690292.6875 924317.3750 764638.0625 505729.9688 929487.8750 597650.0000 613157.2500 559503.4375 456168.0938 1076532.6250 630582.7500 1242024.6250 1827864.3750 727915.5000 1625401.1250 977856.1875 1023699.3130 1450315.7500 911711.1875 994301.0625 1164629.5000 1176513.1250 1116670.8750 736460.6250 2003378.3750 810938.8125 617513.1875 716619.9375 776543.0625 919645.2500 2083521.0000 1141445.8750 1592420.5000 1277503.7500 1468996.2500 1145333.0000 888744.0625 586202.8125 1156001.1250 1067253.7500 983209.9375 755243.8125 1518959.8750
N-[-3-methylhex-2-enoyl]-L-glutamine 6635152.0000 5990141.0000 9422505.0000 7604255.0000 5526419.5000 7950637.0000 5336684.0000 5751061.5000 1662625.8750 2624039.5000 6264192.0000 5177481.0000 3551244.5000 3809847.7500 3314657.0000 3453547.5000 6306825.5000 6042695.0000 8267476.0000 2727261.0000 4382049.0000 5232782.5000 4505989.5000 4571803.5000 2662242.5000 3816396.0000 4356774.5000 1717096.1250 2341935.5000 2362007.0000 1987012.0000 3454911.7500 3256165.2500 2875028.7500 3532662.5000 3064378.7500 1330252.0000 3223888.7500 1830487.1250 2331450.7500 3787735.0000 2830577.0000 3358304.7500 2193644.0000
N-[-3-methylhex-2-enoyl]-L-glutamine_1 260206.6094 260454.3906 249455.5625 276086.7188 148834.3125 257299.7500 213564.0469 164368.3125 45347.2344 49272.7852 251523.5781 266277.0313 106002.7109 134698.2969 123916.5938 133376.2188 130987.1484 155297.3281 202303.0625 55698.8359 117243.6563 129426.0156 136635.2500 129008.9063 88082.2656 102008.1016 100780.5547 59553.4766 66903.6641 55181.9922 52565.7773 82995.4609 63645.4805 64847.6641 59210.9922 55754.6719 45256.8867 96016.5391 76169.6953 78734.9375 127677.4609 56009.3242 142470.9375 94213.4531
N6-Acetyl-L-lysine 901097.8750 952873.7500 811833.4375 1089099.8750 734651.7500 1244193.1250 922663.2500 1031054.5000 1100836.2500 1215665.2500 1238245.3750 1282398.2500 1641030.3750 1531583.7500 1623537.6250 1803989.5000 1768496.8750 2189027.5000 2237528.2500 2593179.0000 1455252.5000 1529361.8750 1778931.6250 1757712.6250 1362155.5000 1507683.5000 1451835.5000 1305440.3750 1141427.6250 1452451.5000 1615249.0000 1657350.7500 1158656.1250 1287374.1250 2220294.5000 2361665.7500 1700873.2500 1628348.6250 1239668.3750 1162062.6250 1915787.7500 1162557.2500 1459325.6250 1896272.2500
N-Acetylgalactosaminate 1000460.2500 1065199.0000 965855.0000 997789.2500 1000472.5630 2038057.1250 941569.6250 677340.8125 1303636.5000 1926727.6250 1458111.8750 1135434.3750 1477348.8750 1542347.2500 1500816.5000 1263714.0000 1786789.5000 1453559.3750 2473641.5000 2102356.5000 2436908.5000 2991661.7500 2840014.5000 2672856.0000 5494414.5000 2075052.3750 4958651.5000 2433264.2500 3583950.5000 2967932.5000 2101822.7500 3988559.0000 2372555.7500 3301480.7500 2205874.7500 2349519.0000 2314631.2500 5059700.5000 3192965.7500 2420938.5000 5413682.0000 1680061.3750 5917637.5000 3839919.0000
N-Acetyl-L-aspartic acid 7675497.5000 11492205.0000 9103465.0000 13743350.0000 13032826.0000 19619756.0000 9278508.0000 8643955.0000 31419888.0000 31834918.0000 15838614.0000 9706292.0000 30767886.0000 30253082.0000 49917864.0000 34163404.0000 62955520.0000 49376956.0000 46628612.0000 28014064.0000 29741506.0000 28257830.0000 30537248.0000 30814338.0000 19460676.0000 30397546.0000 32332112.0000 27393920.0000 15560056.0000 42404728.0000 34313080.0000 11896820.0000 26795098.0000 20709604.0000 61024316.0000 35280440.0000 15612728.0000 31336168.0000 13309342.0000 21027248.0000 31746784.0000 20791334.0000 35267696.0000 35017468.0000
N-Acetyl-L-glutamate 5-semialdehyde 23875.7402 30020.5586 24547.8887 23110.4492 7365793.0000 8876280.0000 7617234.5000 8392580.0000 6606098.5000 18339374.0000 7966146.5000 7396371.0000 8621543.0000 8388339.5000 9879906.0000 10733718.0000 5029160.0000 5320605.5000 6518431.0000 5222612.5000 6402865.5000 6639828.0000 8412451.0000 5771120.5000 7616228.0000 8016442.0000 8227299.0000 8173988.0000 5740017.5000 9831666.0000 5295780.5000 4475102.5000 4331576.0000 13217139.0000 11735507.0000 13809103.0000 9343777.0000 9387192.0000 7615478.0000 9264693.0000 3616236.5000 5958323.0000 5509944.0000 6026631.0000 6144670.5000 8891016.0000 6245639.0000 16043392.0000
N-Acetyl-L-glutamate 5-semialdehyde_1 27671.0469 28380.0449 6319193.0000 6885508.0000 5657831.0000 6743837.5000 5045953.5000 6973789.5000 6786018.5000 6031195.5000 9899897.0000 8883717.0000 8657659.0000 8051500.0000 5736642.0000 6315359.0000 6375766.5000 6134633.5000 6884019.5000 6957324.5000 9831388.0000 8153612.0000 8880963.0000 9345083.0000 10032609.0000 9476888.0000 5840792.0000 13560698.0000 4361274.0000 5191676.0000 6004846.0000 11435088.0000 9265591.0000 14350438.0000 10653022.0000 12879129.0000 9097883.0000 8541465.0000 1697456.2500 6839123.5000 4772892.0000 5174361.0000 5359952.5000 10705099.0000 7180229.0000 16282006.0000
N-Acetyl-L-glutamate 5-semialdehyde_2 35989.5234 33173.0352 38402.2695 69927.9062 25555.8301 8624202.0000 10877361.0000 10416088.0000 9486939.0000 7270562.5000 10130590.0000 9475569.0000 7112238.0000 3122962.2500 3491720.2500 8075884.5000 10850799.0000 6578892.0000 9248474.0000 6567625.5000 7852996.5000 6871713.5000 6355519.0000 8347152.0000 4828654.5000 6412879.0000 6204315.5000 7087153.5000 6643199.0000 6208412.5000 2753469.7500 5555980.0000 5576854.5000 4902289.0000 3881760.2500 3660266.0000 6139422.0000 3799781.0000 4516364.0000 5449139.0000 6106680.5000 3720770.2500 6777697.5000 6708872.0000 4909278.0000 8733316.0000 3255292.5000 8866816.0000 5572165.0000
N-acetyl-L-glutaminyl-L-glutamine amide 70166.0156 74740.1172 62764.5117 75686.4922 82205.7422 111982.2031 55950.7422 93421.1562 144452.1094 134015.7031 111998.1719 74873.2734 104220.4766 81061.4297 146405.7813 87009.0938 157111.5625 125545.1719 134191.8281 166127.2188 125562.8906 126713.7656 133467.0000 137271.5156 80796.0781 232836.9844 104813.0391 75512.6719 69400.0859 165620.2500 129136.6328 189380.3125 113234.5469 130946.3203 168110.2188 207734.8125 126960.6094 96590.0391 81278.6562 106447.2813 105871.3281 157827.6719 153382.2500 242995.7969
N-Acetyl-L-phenylalanine 904146.1250 892796.1250 1348363.3750 625635.0625 968737.5625 432096.3750 442018.1875 730987.9375 3049083.0000 3051026.7500 565283.4375 168029.4219 2601382.5000 2903346.5000 3001484.5000 2588521.0000 3357397.0000 3342033.5000 3755886.2500 4966384.5000 3702765.7500 3551651.7500 3690967.0000 3459546.5000 4158392.0000 4922470.0000 4317281.0000 3734620.2500 3769348.7500 3976447.0000 3247450.0000 4215390.0000 3262391.7500 3534143.5000 5012920.0000 5832128.5000 4994978.5000 5391005.0000 3764939.7500 3950602.5000 5258197.5000 3088488.0000 5955251.0000 4735789.5000
N-Acetylneuraminate 4340166.5000 5930667.0000 4066652.2500 6353265.5000 4011236.7500 1505703.2500 4145065.5000 4746077.0000 2916365.0000 1432142.5000 5053293.0000 3781135.5000 2665014.2500 1663768.0000 2451032.0000 1575651.6250 2803052.7500 4437036.0000 2859666.0000 2851205.5000 5774132.0000 5754428.5000 6003191.5000 5918722.0000 10470712.0000 5542075.0000 9159353.0000 8745511.0000 4326587.0000 5808169.0000 4294690.5000 4878259.0000 1165428.3750 2044435.8750 3590642.7500 2433863.0000 4265048.0000 9455167.0000 8554831.0000 6696158.0000 10221628.0000 2117938.0000 6055306.5000 9140133.0000
N-Butyryl-L-homoserine lactone 39274.9180 46938.5312 35708.5781 15708.7070 4839500.5000 6281408.0000 5679195.5000 6445350.5000 4684997.5000 8612886.0000 5381332.5000 4807493.5000 6707331.5000 6375979.0000 9028058.0000 7071560.5000 4990461.5000 4779594.5000 6580262.5000 4417617.5000 6964767.5000 6096896.5000 5937280.0000 6553965.0000 6958297.0000 7126233.0000 7163092.5000 7029637.0000 7858121.0000 10080882.0000 7610524.0000 6560298.5000 7035041.5000 9173679.0000 8124784.0000 8525197.0000 6575415.5000 6436948.5000 6718712.5000 7785763.0000 7537034.0000 8686977.0000 7790315.5000 6816346.5000 7907813.5000 8073747.0000 9612830.0000 10594716.0000
N-D-Glucosylarylamine 62266.5781 78361.4062 66769.5781 17928.6172 6943572.5000 5940884.0000 6234129.5000 4900480.0000 4825597.0000 8424599.0000 5283802.0000 4904445.0000 3148720.5000 2963209.7500 5273252.5000 4542948.0000 3489052.2500 4372237.0000 3292733.0000 4034228.2500 3582818.7500 4128940.7500 4608667.0000 2162101.2500 5639284.5000 2914385.2500 3961160.5000 3825526.2500 3807824.5000 3631315.7500 5185429.5000 2996165.2500 3444828.2500 3845490.0000 3721722.5000 4342119.5000 3634259.5000 3036127.2500 2981941.7500 2873878.7500 1647497.3750 4151063.2500 3695000.2500 3480381.0000 6125442.5000 3718767.0000 6163754.5000 4995083.0000
N-Hydroxy-L-tyrosine 50945.3203 35228.8359 58011.0469 22250.2656 37512536.0000 42048420.0000 48063900.0000 41274276.0000 24919672.0000 42025012.0000 39683388.0000 34723492.0000 6078198.5000 7515794.5000 35222280.0000 40958148.0000 18516954.0000 36796940.0000 21526136.0000 30746620.0000 22495312.0000 23266758.0000 33489150.0000 10062195.0000 19956312.0000 21147780.0000 18297576.0000 20541286.0000 14413309.0000 8260404.5000 12338863.0000 11767807.0000 13888241.0000 8736066.0000 7805852.5000 12762513.0000 11637715.0000 11529615.0000 9397855.0000 12084697.0000 8102941.0000 17882006.0000 13724578.0000 12909946.0000 18842924.0000 7902937.5000 17068174.0000 12187349.0000
(N-Hydroxy-N-methylcarbamoyl)glutathione 1123029.8750 1207523.0000 805666.5000 1249703.1250 987520.2500 1533627.6250 823997.9375 746166.1875 482853.9063 472781.4688 1252734.0000 881548.1250 686441.8750 789318.1250 1069044.8750 696834.8750 898170.6875 908477.3125 1102160.8750 232135.7813 749985.8750 838136.7500 810830.5000 788847.7500 482090.1250 605772.1875 529126.8125 310977.5000 389656.9375 376196.8125 281872.2500 589962.6250 530755.8750 556615.6875 267147.4688 340957.4063 308032.1250 587177.1875 577648.8125 537988.6250 489620.0938 454004.6250 774088.2500 483008.4688
Nicotinate D-ribonucleoside 16845284.0000 18799078.0000 17353618.0000 16145680.0000 9382163.0000 22420384.0000 13729667.0000 14159615.0000 7966077.5000 8145064.0000 22120142.0000 16382967.0000 12768741.0000 16649697.0000 14031777.0000 14943112.0000 14831363.0000 17069104.0000 21580268.0000 10978851.0000 13389163.0000 13864457.0000 13816106.0000 14658205.0000 10624167.0000 13104925.0000 10333126.0000 7522380.0000 7460510.0000 8398618.0000 8000532.5000 11886749.0000 9715809.0000 11142326.0000 10485363.0000 13308318.0000 6795922.0000 11449525.0000 8941991.0000 8486386.0000 12181426.0000 9134780.0000 13843741.0000 12503278.0000
N-Methyl-2-oxoglutaramate 890545.8750 1043694.5630 980288.1250 1142492.6250 812572.1875 1355945.5000 859326.6875 912184.7500 2246085.0000 2036801.0000 1147618.7500 885250.7500 3493134.7500 3619669.2500 3341535.7500 3814361.5000 3526320.5000 3767177.7500 4704611.0000 716594.5000 2309725.5000 2245129.7500 2204371.5000 2554492.7500 2977794.7500 2736346.7500 2603256.0000 2153254.0000 2187512.2500 2373273.0000 2531926.0000 3017026.0000 2555259.0000 2544901.7500 610000.1250 885696.4375 1603761.2500 2745828.2500 2443473.2500 1880380.6250 3131845.7500 2320822.2500 2927449.7500 2948362.5000
Normetanephrine 17974.8066 14950.1269 18150.2832 16928.8125 2007292.8750 1883809.3750 4043766.0000 2327539.7500 1806757.3750 2347325.5000 1410126.2500 1494911.0000 1879139.8750 1789891.7500 1462566.2500 1808743.1250 1057010.8750 1115842.6250 941082.4375 1097283.0000 1256698.7500 1414832.0000 568550.8750 918439.9375 1631188.6250 2970048.0000 2271805.5000 1972611.6250 2617196.0000 2216565.2500 1537334.3750 2010744.6250 1406353.5000 2594719.7500 2519578.5000 1920212.5000 3370515.2500 3815234.0000 780693.0625 1119217.3750 786978.5625 1619434.6250 1287065.1250 924823.3750 2848936.5000 2183002.2500 1811940.0000 2110358.7500
Ornithine 9256.0146 14123.6231 12073.5293 12731.8232 12770.4356 1987116.0000 2210458.5000 2012248.1250 1292135.6250 1108952.8750 4432684.5000 1170804.6250 1950247.7500 482905.8750 442754.4688 1461402.1250 1800653.7500 1660444.2500 1132023.1250 405007.4375 784600.4375 771538.7500 892342.3125 602405.3750 769020.2500 1287434.3750 1296852.7500 1329076.1250 1384555.5000 942798.5625 523905.3438 793045.0000 786711.4375 1377175.6250 572702.4375 514605.5938 717692.7500 386085.1250 404776.7813 796058.5625 673977.5625 3322525.7500 764570.4375 1110190.1250 1020008.3750 915550.1250 406278.3125 1518844.3750 826274.3125
Orotic acid 377273.0625 404538.7813 426783.3750 652213.3125 1577825.6250 655195.3750 381888.6563 487149.4063 307342.7500 519705.3750 7967347.5000 14849498.0000 3224922.0000 7101883.5000 5435932.5000 6208437.0000 5618043.0000 4509169.5000 2978030.7500 2926678.0000 3240585.7500 3073785.7500 1084153.6250 546517.3125 1635350.3750 1262823.0000 825280.5000 518551.8750 427492.6875 333230.5000 483319.3438 7424872.5000 6322813.0000 685567.0000 1408102.5000 1221300.7500 1420390.5000 1615771.0000 265990.5938 1531823.8750
Osmundalin 8177170.5000 8333217.0000 8050186.5000 10813020.0000 7482392.0000 13056188.0000 8002000.5000 7177988.0000 3135692.2500 3194980.7500 9298961.0000 8702971.0000 4612837.5000 6177071.5000 5070252.5000 5053036.5000 5613194.5000 5969267.5000 7384064.5000 1835366.5000 5808959.0000 5126407.0000 5534719.0000 5240284.5000 4195167.5000 4398207.5000 3982136.2500 2810524.0000 3124179.0000 4743620.0000 3441872.0000 4353144.5000 3554825.2500 3236423.7500 2304540.7500 2385797.0000 1449225.7500 4438837.0000 3603248.0000 3204598.2500 4476387.0000 2726743.0000 4520305.5000 4599034.5000
O-Succinyl-L-homoserine 2021160.3750 2149281.2500 1804260.5000 2106965.5000 1494207.7500 4063200.2500 2165648.2500 1881968.0000 5561239.5000 6046795.0000 2651031.2500 2437192.5000 3634123.2500 4203172.5000 4021856.5000 3960208.5000 4584099.0000 4390667.5000 6481957.5000 7202460.0000 5867821.5000 5685193.5000 5571025.5000 6034762.0000 6212766.5000 9049274.0000 6426671.5000 6144360.5000 6388657.0000 7570847.0000 5832948.5000 10035961.0000 6016388.0000 8142289.5000 7130310.0000 8054573.5000 5435512.0000 7962971.5000 6829474.0000 6372576.5000 8281207.0000 5211249.5000 7391288.0000 8526577.0000
Oxalic acid 48918.4023 56062.3984 52004.2656 43667.5547 44068.9297 414223.8125 592348.3750 411700.6250 491888.1563 717708.2500 924151.0625 572728.1250 495820.8750 222034.2344 350810.7188 569529.6875 665041.3750 1030680.5000 1686283.6250 923318.5000 1259492.2500 1307077.0000 636337.3125 1591163.8750 872391.0625 724048.0625 855074.5000 876266.8125 769712.1250 600757.6250 215521.5156 376050.7500 626488.4375 920417.3125 259912.7031 240144.9063 691981.4375 783128.0000 699994.0000 1142273.5000 1459706.5000 1127987.5000 555021.8125 334511.2500 469264.0313 476165.5625 285775.0000 1320784.5000 297586.5625
oxo-1-carboxy-5_6-dihydrothiopyranpropanoate S-oxide 284960.9688 340694.0625 370153.1875 414665.3125 298949.7500 759524.3125 546625.6250 519104.3125 820139.3125 823863.3125 704921.9375 569026.0625 511770.9375 476802.5000 606433.4375 475930.1563 655053.6875 802196.8125 601743.6875 936604.3125 789250.4375 730235.7500 754667.2500 830688.9375 778589.2500 994755.5000 900332.1250 663291.1875 587579.3750 829678.3750 664019.3125 880163.6875 639329.5000 622451.0000 1357702.5000 1330325.8750 1027419.1250 774930.8125 995003.4375 773191.4375 797541.5000 804969.4375 987595.8750 1135952.6250
Oxoadipic acid 26032.5215 28088.7402 27087.7715 30459.9180 7173410.5000 7310178.5000 7037654.5000 6858496.5000 5624564.0000 8189296.0000 7783223.0000 7662501.5000 6755763.5000 6163582.0000 8512027.0000 7873330.0000 3959958.7500 5784526.0000 3478791.2500 6527169.5000 3615230.7500 4600093.5000 3755834.0000 6151167.0000 7106864.0000 7767091.5000 7148613.5000 7866148.0000 7952673.0000 6748017.5000 8205830.0000 7416362.5000 6698404.0000 10077384.0000 10029690.0000 11177607.0000 8053712.5000 7488882.0000 3842222.2500 4840147.0000 6195308.5000 9343902.0000 10165823.0000 7243998.0000 9130205.0000 7871527.0000 9999219.0000 9698421.0000
Oxoglutaric acid 1710643.2500 2759189.5000 833720.5000 1511590.1250 2066178.1250 619165.4375 1070839.2500 1230951.7500 4458202.5000 7387406.0000 1108744.0000 708261.3750 2216248.5000 1341054.8750 7296052.0000 1786906.1250 5154746.5000 4856343.5000 5181323.5000 14702786.0000 10561098.0000 8880017.0000 7024883.0000 6463410.0000 13094220.0000 3874239.0000 11771071.0000 12528481.0000 11593513.0000 4983755.0000 1339389.1250 13201516.0000 6101714.5000 21772234.0000 19453156.0000 14177199.0000 7807431.0000 8234724.5000 6502472.5000 12076800.0000 9387494.0000 4102274.7500 12211999.0000 6150166.0000
Paucine 4236897.5000 4881863.0000 4195185.5000 7718353.0000 3639477.7500 4782402.5000 3245236.0000 4513022.5000 1873979.6250 2270377.5000 3440927.5000 1778216.5000 2359637.2500 4345225.5000 3641585.0000 3407700.7500 4057947.7500 4550581.0000 3719091.7500 2570144.0000 3263876.2500 4171902.2500 3879247.2500 3295765.7500 2914440.0000 2419037.7500 4711178.0000 3255532.7500 3944184.7500 1495153.3750 2626047.7500 1916252.0000 1667165.1250 2805865.7500 3394821.7500 2541818.5000 1907557.3750 3201687.5000 4444696.0000 2926786.7500 5892257.5000 1895990.0000 5937004.0000 3551920.2500
PC(13:0) 21470158.0000 23353428.0000 18593384.0000 26275338.0000 18723244.0000 26707350.0000 20270206.0000 19025996.0000 23611838.0000 18591700.0000 27811498.0000 21420698.0000 21165510.0000 22756648.0000 22079748.0000 17038480.0000 23054574.0000 24341806.0000 20284044.0000 18722568.0000 25182514.0000 28724590.0000 25815068.0000 26230108.0000 43021432.0000 26619866.0000 32816522.0000 30198668.0000 32836230.0000 29300920.0000 28099172.0000 53431128.0000 31801972.0000 25161316.0000 21361154.0000 20902468.0000 26179544.0000 51703176.0000 33170742.0000 29553218.0000 34484020.0000 20467224.0000 38244476.0000 45301772.0000
P-DPD 674332.7500 409336.4375 248857.9531 743652.3125 719060.3125 2229171.2500 891246.1875 815302.8125 1442837.2500 1331697.3750 360389.4688 1387753.1250 801749.5000 1687896.1250 877961.0000 1675421.2500 799937.7500 960886.6250 1535742.8750 741838.1250 1113634.1250 1275789.3750 1215157.5000 1198143.1250 103012.5547 974622.0625 157798.8594 61526.2617 143684.1250 1553616.6250 1933007.6250 3887347.0000 2443486.2500 3733505.0000 181970.0000 172931.5469 453421.5000 269490.5625 884613.8125 227246.0313 3775524.5000
pentalenolactone D 44119.4297 31498.1309 28177.1016 35055.1953 16899.7246 1521563.5000 1831760.8750 1834595.3750 2107999.2500 2773817.5000 3251805.5000 519645.6250 2293171.7500 2460043.5000 2930263.2500 2849262.7500 2390534.2500 2803767.7500 1944405.0000 2604098.7500 2069549.8750 1923216.3750 3601335.5000 2620218.0000 2799299.2500 2739917.0000 2913131.7500 2996664.2500 2676604.2500 3256445.2500 2178739.2500 3089375.7500 2329020.5000 2774099.2500 5240878.0000 3059714.2500 1770603.3750 2676538.0000 3228606.5000 3822843.7500 3596045.2500 91499.0156 3882792.0000 3295957.7500 2442051.5000 2711631.5000 2440936.7500 3703323.7500 2926927.5000
Phenol sulphate 338308.5000 434780.3438 268616.2500 279990.3125 178568.7188 373988.8438 233542.7500 197220.7031 342747.6563 362344.7813 238300.2344 216619.5313 471983.6250 457325.6875 618958.4375 346527.5313 641838.9375 320863.9063 547527.9375 532698.1250 672415.7500 681075.6875 543190.8125 391480.4688 842662.3750 487119.7500 570540.8125 551675.4375 533722.5000 448592.4063 359344.9063 903357.3125 1034781.6880 785145.3750 898873.6875 1033408.3130 916056.3125 892824.3750 365673.4063 602452.6250 581688.2500 923275.4375 796749.1875 850485.3125
Phenoxyacetic acid 183685.1094 263386.5000 277025.4063 329482.8125 45253.3359 3227421.2500 3400037.0000 4046851.2500 3464048.5000 4476001.5000 4721380.0000 3893260.0000 3427517.7500 3267478.5000 4338581.0000 3211728.2500 3266121.2500 3125974.2500 5099150.0000 2749854.7500 4233645.5000 4965391.0000 3810070.2500 5031345.5000 2984452.2500 3669318.7500 4323497.0000 3745982.2500 4957270.0000 3296799.7500 3423830.0000 4343608.0000 3130120.7500 5293152.0000 3005424.5000 3575487.5000 4067889.0000 4276513.0000 3991729.0000 4454433.5000 4732896.0000 4652192.5000 3938997.5000 3166157.0000 3270136.2500 5532141.0000 3470936.2500 6279870.0000 3309118.7500
Phenyllactic acid 86974.1094 117408.3359 95401.2812 77969.0703 121049472.0000 83545568.0000 183008208.0000 147538416.0000 151385280.0000 220936800.0000 124011384.0000 92848088.0000 87259496.0000 283788064.0000 167565280.0000 84178040.0000 120093048.0000 157790240.0000 59242800.0000 157144944.0000 146033712.0000 97014920.0000 115507864.0000 78518784.0000 205120112.0000 207905008.0000 204855280.0000 206991616.0000 242088816.0000 156654064.0000 334633600.0000 194677712.0000 444900480.0000 242470144.0000 251198880.0000 135806480.0000 330063744.0000 232961568.0000 187172800.0000 263718560.0000 257827616.0000 286994400.0000 124816304.0000 140423328.0000 336083328.0000 255684608.0000 422960096.0000 176402064.0000
Phlorin 14659253.0000 15732269.0000 15623877.0000 18452064.0000 14737626.0000 17782604.0000 14306444.0000 14019236.0000 10020551.0000 9206273.0000 19118622.0000 16057660.0000 10345120.0000 14812883.0000 13679164.0000 13269261.0000 14933855.0000 13795602.0000 15723435.0000 7767478.5000 12645313.0000 11615423.0000 11551471.0000 11707574.0000 9498331.0000 12653278.0000 8521993.0000 7734837.5000 7609110.0000 11310367.0000 11022543.0000 9973450.0000 8261167.0000 9177693.0000 10771833.0000 11184714.0000 4192927.2500 9628162.0000 9413405.0000 9272420.0000 9502328.0000 9737787.0000 8289557.0000 12463963.0000
Phlorin_1 781726.0000 937122.2500 835498.3750 887692.6250 623529.1250 1190356.5000 911102.4375 718602.4375 248333.1250 245236.3594 1171568.5000 1245002.1250 835738.8125 1118148.6250 1047941.5000 938537.0625 829534.8750 1072905.0000 1477801.7500 285681.3438 806011.0000 825631.1875 775865.6250 853927.3750 320187.3750 376094.4375 280369.7813 186657.1563 251361.5469 337168.2813 247784.5000 361588.1250 236055.0313 338117.1250 221610.4844 228815.1250 236799.0469 375207.0938 279156.2813 373773.5000 402940.1563 283442.9688 330287.6250 397939.3750
Picolinic acid 65281.4023 96974.1719 62883.1484 81585.3359 696515.5000 706295.8750 1119883.6250 942253.9375 1238254.1250 1995619.1250 741362.1875 940717.8125 819208.8125 1197990.8750 849728.5625 531710.6250 963315.9375 731902.1250 903991.6250 766678.6875 1043318.1880 1004041.1880 739285.5000 990295.0000 1374972.2500 1586817.5000 1616256.3750 1509261.6250 1710390.3750 1213674.2500 2285224.2500 1635365.6250 1636071.1250 1781612.8750 1483001.3750 1456056.5000 1220611.1250 1197089.8750 608880.0625 423690.2500 927625.8750 3435283.0000 1587870.6250 1417680.7500 2151782.0000 1630079.6250 1837927.0000 1821952.6250
PMETAM 357563.5000 336545.9375 447148.2500 341186.0000 267127.1875 559873.8125 445632.9375 842926.9375 940826.5625 523248.6250 407544.5000 1778947.5000 1772449.6250 1813400.0000 1713166.7500 1626338.5000 2068924.6250 3263602.7500 3162006.5000 1459859.3750 1546302.2500 1374238.7500 1240168.2500 1072312.1250 923974.1250 1918535.2500 1419373.1250 1275776.0000 544269.8125 848254.1250 1526314.5000 1393184.8750 1653227.3750 3214498.0000 3272403.2500 1576082.2500 1097893.2500 1290523.7500 1425078.3750 1433076.1250 822379.6875 1793117.1250 393749.8750
Prenyl glucoside 5746167.0000 8476113.0000 6024939.0000 6683141.0000 5275755.0000 9638880.0000 5351637.5000 4762123.5000 5586454.0000 6496721.0000 8650028.0000 7512049.0000 4175520.7500 4814451.5000 4601625.0000 4278730.0000 5240648.0000 5401426.0000 5893854.5000 5861935.0000 4496455.0000 6844542.5000 7131264.0000 7405187.5000 7683724.5000 6064298.5000 8026763.5000 5728535.5000 6182941.0000 6608838.5000 5942899.5000 7193100.5000 6382959.5000 6864424.5000 5898486.0000 7758451.0000 3916090.2500 7844283.0000 7501900.5000 5830170.5000 9060818.0000 5533055.0000 9354947.0000 8733544.0000
Prenyl glucoside_1 1747396.6250 1503961.7500 1683863.6250 2736072.2500 2193245.2500 2678404.5000 2012201.5000 2080132.0000 2597857.5000 2447156.0000 2964592.7500 1931515.2500 1384950.8750 1780112.6250 1700745.7500 1172741.1250 1454393.1250 2177513.2500 1670069.3750 1924642.1250 2770200.7500 2436424.7500 2427635.7500 2677847.2500 5305531.5000 2825708.5000 2505576.5000 2001914.2500 1911668.3750 2938342.5000 2404952.7500 2567441.7500 2560350.2500 2318463.2500 2010069.8750 2116237.0000 1100938.2500 2265229.5000 2165971.7500 1817415.8750 2992259.5000 2018949.2500 1919174.6250 3551263.7500
Prephenate 2089145.2500 2456136.7500 2316794.5000 2452894.2500 2072579.1250 3210901.2500 2307531.2500 2118189.2500 2478071.2500 2324760.2500 2623107.2500 2211754.7500 2170154.5000 2065366.6250 2796445.5000 2445059.7500 2317278.5000 2545544.7500 2850999.5000 2493310.5000 2602099.0000 2120147.5000 3209330.7500 3636777.0000 4531954.5000 3556255.2500 3736654.5000 2939938.7500 4151524.5000 3595147.0000 3728552.2500 4530928.0000 2845721.0000 5501899.5000 3695350.7500 2557503.0000 2217444.0000 3901372.2500 4016678.2500 2424959.5000 3685687.2500 2955828.2500 3603634.7500 3951648.2500
pyridine-N-oxide 32044.2246 53873.7031 21204.8086 19671.6660 1699607.2500 1354280.2500 1683801.6250 1622092.0000 1108867.5000 1738732.2500 1489767.6250 1174311.6250 191867.6563 231149.6094 1331804.2500 1320730.5000 963176.3750 1793940.7500 1094187.6250 1271357.5000 938074.4375 1180406.6250 1519834.0000 399241.2500 1259755.8750 1222549.2500 1164357.7500 1361968.5000 1216290.1250 518141.9688 1153742.6250 1047182.1250 1206751.7500 225624.4219 295188.5938 768424.6250 770386.3125 903816.6875 540938.5000 938801.0000 240295.7656 1048703.6250 924252.9375 774375.9375 1154883.8750 290509.2188 1651792.2500 1093678.8750
Pyridoxine 59113.0117 79021.6719 37263.5898 27364.7324 3782773.5000 3983511.7500 4340515.0000 5753708.0000 4352535.5000 8740299.0000 3945074.7500 3627736.2500 2916927.0000 3452399.2500 4653501.0000 3976991.0000 2424517.0000 2596977.0000 2688805.5000 2599372.2500 3144825.7500 2382451.0000 2779291.0000 1938737.0000 4533752.5000 4591971.5000 4646927.0000 4936582.0000 5724716.0000 4593801.0000 5830824.0000 3749480.2500 5164573.0000 4879719.0000 5399536.0000 7350112.0000 4702234.5000 5051081.5000 1952772.3750 2421103.0000 1374173.6250 6726435.5000 6591814.5000 3585046.0000 8523519.0000 4235258.0000 6998117.5000 6241776.0000
Pyrogallol-2-O-glucuronide 3685308.2500 4067498.2500 3664241.0000 3403209.5000 3033298.0000 4432917.5000 3813046.7500 3783676.0000 1521870.3750 1289884.1250 4790709.5000 3352855.0000 2985365.2500 4450304.5000 4071679.7500 3862537.2500 3796316.5000 4348016.5000 5208244.5000 3313486.7500 3183435.7500 3218911.5000 3406942.5000 3154869.5000 2248031.7500 1590063.3750 2167950.2500 2230652.7500 2236608.0000 1922358.7500 1938165.3750 3496416.5000 3150144.0000 2766059.5000 3750164.7500 3535529.0000 2899117.7500 2482254.7500 2357533.7500 2715005.7500 2563052.0000 2568037.2500 3365312.5000 2583681.0000
Quinic acid 40961.4609 40904.3945 32933.8594 41691.6094 1529637.5000 2010402.2500 1584226.0000 3028985.2500 1628331.7500 6303770.5000 1835928.7500 1933065.0000 3931530.2500 4314236.5000 2599203.5000 1991958.2500 2416081.2500 2671389.2500 3250194.2500 2562008.7500 3413558.0000 3269675.7500 3688257.2500 2474185.2500 4165872.7500 4385195.5000 4300803.0000 4364989.5000 7119993.0000 5960359.5000 6715101.5000 3947037.5000 5232819.0000 4757858.0000 3022543.0000 4842323.5000 3238759.5000 5296827.0000 2982059.2500 2750271.7500 4481866.0000 7770531.0000 5700657.0000 3882586.5000 7562509.5000 4137123.5000 6156338.5000 7705896.0000
(R) 2_3-Dihydroxy-3-methylvalerate 30171.5137 27670.5996 29838.4746 24103.5000 1894012.7500 2481339.2500 2528562.2500 2164105.2500 2101811.7500 3851589.0000 2524328.5000 2011225.8750 1006597.9380 1389436.7500 3491417.0000 2295455.0000 1797735.3750 2417211.2500 1541271.1250 2219944.7500 2211117.5000 2003809.3750 2747946.0000 2020236.5000 2593352.0000 2912446.0000 2730637.7500 2914331.2500 4078449.7500 1626254.1250 4591543.5000 3080467.7500 3348755.2500 1918145.5000 1765976.3750 2321349.2500 2027007.8750 1666703.6250 3819412.2500 4368241.5000 2872310.0000 5289975.0000 2895268.5000 2906496.2500 5167769.0000 1989470.3750 4613792.0000 2282377.7500
Ranunculin 2868483.2500 3206502.5000 2759455.7500 3075630.2500 2425088.2500 4613969.5000 3061215.7500 2777272.0000 2472390.5000 2597150.0000 3692419.5000 3174382.2500 3694032.2500 4406829.5000 3991854.5000 4231139.5000 3907505.7500 3992298.0000 5122177.5000 1950864.0000 2613729.5000 2689959.0000 2836898.5000 2731060.5000 2701505.2500 2957396.5000 2612577.7500 2123373.7500 1930064.1250 3651656.5000 3228914.7500 3045284.5000 2489967.5000 2341695.7500 2046075.5000 2554713.0000 1254793.5000 2360180.5000 2256372.2500 2408123.2500 2325523.7500 2025813.2500 2295956.7500 3437807.5000
Rhamnono-1_4-lactone 79327.7969 128889.5469 127131.3203 121231.9609 115115.4922 147511456.0000 190736192.0000 175982656.0000 168254480.0000 109239032.0000 225059104.0000 160660112.0000 142731264.0000 33672996.0000 26793682.0000 206115840.0000 153317888.0000 55737756.0000 114697384.0000 67004420.0000 72893976.0000 75650792.0000 83845832.0000 111542592.0000 25437016.0000 73793720.0000 79778448.0000 81181368.0000 80379448.0000 39623880.0000 59780548.0000 38851108.0000 24344726.0000 23441024.0000 42143660.0000 52963104.0000 55268656.0000 50776472.0000 41180604.0000 41795972.0000 53668232.0000 8854609.0000 50869428.0000 47340372.0000 50220288.0000 50409692.0000 40723364.0000 40960000.0000 41838332.0000
Rhamnose 68383.0000 47549.7930 44820.1797 35342.9375 47191.0312 29972066.0000 39488744.0000 34427964.0000 33242382.0000 22608296.0000 18575222.0000 42304732.0000 27804386.0000 20460668.0000 24387140.0000 45428760.0000 40142308.0000 12075560.0000 15645827.0000 8061076.0000 12966816.0000 11526115.0000 13485723.0000 14943143.0000 12039791.0000 34279716.0000 34014376.0000 33928684.0000 35800908.0000 66458856.0000 27355142.0000 68250144.0000 48183992.0000 57635752.0000 38619492.0000 23266710.0000 32490682.0000 26342506.0000 28923450.0000 15845172.0000 19796150.0000 48787232.0000 88481888.0000 58504788.0000 46577828.0000 82356488.0000 24703262.0000 76665200.0000 47571768.0000
Ribose 27523.0664 29648.1836 30948.3047 74994816.0000 76269656.0000 78521704.0000 83642592.0000 63937436.0000 106961976.0000 84450864.0000 69411320.0000 43066464.0000 49279020.0000 85574008.0000 85039576.0000 39972600.0000 49505048.0000 37225944.0000 52625268.0000 44142856.0000 43140096.0000 63138080.0000 49871512.0000 66591064.0000 72727224.0000 74132336.0000 73088736.0000 61137608.0000 59160428.0000 72286144.0000 56154384.0000 60036168.0000 67842256.0000 56913412.0000 85274944.0000 63512756.0000 71160280.0000 55582752.0000 63694008.0000 46335360.0000 84605368.0000 67016784.0000 62319684.0000 101891976.0000 60016964.0000 96299488.0000 95268192.0000
Scopolin 3665118.7500 3675635.0000 4581302.0000 4245608.0000 2699803.7500 4208571.5000 3665187.5000 3777742.5000 2709422.2500 511730.9063 5267176.0000 3983134.2500 2249456.5000 3817938.7500 3085012.2500 2769405.0000 2702981.2500 2922990.5000 3845096.7500 1959567.3750 752308.6875 2509048.7500 3159762.2500 3306296.7500 1923596.7500 3026943.7500 2337765.2500 2332732.0000 1909813.0000 2459454.2500 2346834.5000 2656410.5000 1923789.3750 2426232.7500 2233590.2500 1965004.6250 517460.4063 2182331.5000 2615554.2500 679567.0625 1951459.5000 473358.4063 932567.0000 3049603.2500
(S)C(S)S-S-Methylcysteine sulfoxide 730041.3125 650741.3750 616191.3125 652927.6875 1287876.5000 1559282.2500 1449749.1250 1254943.8750 1382292.0000 1788636.7500 1333096.5000 1435718.3750 1584331.3750 1433010.1250 1459166.6250 1422151.0000 1265578.3750 1633357.0000 1398716.7500 1476153.1250 1635100.2500 1704772.3750 1475365.6250 1533990.1250 1818983.6250 1897449.7500 1748748.2500 1829650.1250 1905509.6250 1436856.8750 1844604.7500 1928316.6250 1627328.5000 1481583.3750 1444068.1250 1883192.5000 1630699.7500 1714017.2500 1829423.1250 1669908.2500 1945184.7500 1892489.7500 1476417.6250 1493070.0000 1926403.1250 1618821.8750 1881196.0000 1967009.2500
Scytalone 417813.4063 425083.6875 452636.4375 497158.3750 38003.5430 8206320.5000 8906267.0000 9857040.0000 6628312.0000 6635042.0000 15276368.0000 6918156.5000 5640848.5000 14681655.0000 27170694.0000 12117521.0000 5376429.0000 8085791.0000 7643762.5000 5933809.0000 7996863.0000 6625030.5000 7601992.0000 6866990.0000 6428838.0000 11192939.0000 11816007.0000 11633449.0000 11450117.0000 8735671.0000 8226954.0000 12053911.0000 12601165.0000 8804871.0000 21620184.0000 17605134.0000 12388791.0000 14666464.0000 25309966.0000 11200655.0000 10282381.0000 5815349.5000 6541237.0000 8025922.5000 11688154.0000 7255897.5000 13282218.0000 9584693.0000 26459498.0000
sn-glycero-3-Phosphoethanolamine 33935.3438 19937.9375 4580918.0000 2577222.0000 2424171.7500 1490126.7500 820785.9375 6242767.5000 1105771.2500 979242.2500 11649946.0000 12011931.0000 1408443.3750 1437567.8750 5144783.0000 3381452.0000 4827691.0000 4419490.5000 5441801.0000 9448694.0000 11107201.0000 4900640.5000 10363156.0000 11514123.0000 11169589.0000 11749645.0000 10421685.0000 27401656.0000 9009072.0000 6436734.5000 8923195.0000 39906808.0000 33668196.0000 44889116.0000 18983740.0000 18596554.0000 8565129.0000 8824860.0000 3460214.5000 7895755.0000 7814613.0000 6218437.5000 16404175.0000 19594776.0000 10901689.0000 43355404.0000
Stizolobate 4513791.5000 5004040.5000 3898005.5000 4582850.5000 3994500.7500 8179692.0000 4831906.0000 3998584.5000 3314497.5000 4545477.0000 5603227.5000 5217180.5000 4244940.0000 4214555.0000 3318357.5000 3891454.0000 4832007.5000 3961160.2500 6348046.0000 6244281.5000 5747116.0000 6202536.5000 5969575.5000 6524207.5000 8056356.5000 6114987.0000 7324079.0000 6056730.5000 6482928.0000 5616608.5000 4457958.5000 5564594.0000 5095283.0000 6751105.0000 7449139.0000 8368334.0000 6057500.5000 8951775.0000 6075967.0000 6211851.0000 8778035.0000 3323222.0000 10863291.0000 7577867.0000
Succinic acid 110689.9766 133510.5313 169295.2188 158400.4688 172248.3125 24662088.0000 33068886.0000 80165928.0000 32677118.0000 44543496.0000 61962664.0000 40469620.0000 26725392.0000 13817745.0000 62129724.0000 42971948.0000 26109086.0000 153217456.0000 275047456.0000 29493962.0000 255941904.0000 72755608.0000 71220808.0000 101085856.0000 82842728.0000 78347480.0000 81543040.0000 84841320.0000 86670736.0000 72542400.0000 41791952.0000 92649128.0000 39552272.0000 139704784.0000 46519268.0000 30717270.0000 33547480.0000 52940844.0000 41944736.0000 117655440.0000 149729568.0000 162356448.0000 76548992.0000 44017160.0000 44086952.0000 61583724.0000 30365494.0000 94729400.0000 32133984.0000
Sulfate 6611220.0000 6900345.0000 6802224.0000 6723640.0000 8259085.0000 9735947.0000 11102111.0000 11348854.0000 12055543.0000 11311066.0000 14546185.0000 11910649.0000 10309382.0000 11460284.0000 19459494.0000 12001516.0000 10799680.0000 11118305.0000 13995026.0000 10388170.0000 12226603.0000 15434348.0000 10341864.0000 13038398.0000 11798912.0000 14101802.0000 14881024.0000 15268660.0000 15530656.0000 16708106.0000 13521270.0000 17831392.0000 14427662.0000 17204858.0000 12984653.0000 12017562.0000 11704049.0000 19310032.0000 14457243.0000 12008757.0000 18248132.0000 20493380.0000 22488032.0000 10217134.0000 11544819.0000 17952998.0000 16096508.0000 27815618.0000 10795974.0000
sulfonic acid 15891179.0000 25128072.0000 16746422.0000 17285318.0000 8972763.0000 9145365.0000 12827662.0000 11884944.0000 39205816.0000 31067694.0000 16719887.0000 20617682.0000 33598460.0000 23580324.0000 56484352.0000 21571098.0000 37754872.0000 47617536.0000 58119704.0000 81900512.0000 31413758.0000 33160936.0000 32958022.0000 32775544.0000 59953172.0000 45458900.0000 19752006.0000 34020560.0000 19324696.0000 13577281.0000 20334042.0000 24440008.0000 14560379.0000 12450766.0000 74017824.0000 75167872.0000 56263988.0000 40335656.0000 50858820.0000 66592696.0000 40314528.0000 30835554.0000 31332106.0000 22037360.0000
sulfonic acid_1 1588144.3750 2258195.5000 1717521.7500 2604528.5000 1774976.1250 1781817.0000 1820015.3750 2008127.1250 1012322.5630 936978.8750 3240177.0000 2192093.2500 974148.9375 883718.6875 961312.0000 1108542.0000 1201697.1250 1381760.3750 989818.1250 1082485.7500 1261011.2500 1325734.5000 1221750.3750 1261481.3750 713915.5625 1869431.7500 924567.4375 1007338.6250 948864.2500 782439.6875 808345.4375 673489.0000 557528.1250 475864.1563 1763861.3750 1668227.8750 1543150.0000 1101335.2500 992615.4375 1173953.5000 883294.0625 1054580.3750 1242393.6250 959707.0000
sulfonic acid_2 3358761.7500 3833930.2500 3491844.2500 3961577.2500 2111255.5000 4943199.0000 2243058.0000 1867054.8750 3159191.2500 3741967.7500 4061178.0000 2615146.7500 1678932.2500 1765494.1250 1976554.6250 1273704.3750 3335392.0000 2153792.7500 1835023.6250 1330787.1250 3543274.7500 3749450.0000 3491328.7500 3448061.7500 6631879.0000 6213933.5000 4218129.5000 2372876.5000 4331184.0000 4477142.5000 4170221.7500 4408070.0000 4192660.7500 3557222.5000 1715329.6250 2422772.2500 1105030.8750 6017470.0000 5100351.5000 2575575.5000 6425872.0000 6082235.0000 5993973.0000 6473568.0000
sulfoquinovose 800591.0000 1092890.1250 728907.2500 1013448.7500 600568.5000 2062013.3750 870544.2500 693852.6875 735908.1250 756980.2500 1417717.8750 1160449.6250 848548.8125 1027830.1880 1204613.6250 988256.6875 1185392.0000 1120327.2500 1995648.5000 1242077.3750 1364329.3750 1374758.1250 1320862.8750 1290135.8750 1246649.2500 1149656.0000 1012004.8130 817305.7500 741830.5000 1087923.8750 795041.5000 1639477.6250 961942.9375 1294511.3750 1253351.8750 1629476.6250 720151.8750 1405508.3750 929918.1250 995180.8750 1440596.3750 766589.0000 2259479.7500 1852959.1250
tetracenomycin A2 epoxyquinone 782894.6250 1227682.3750 1038962.6250 1052317.1250 879639.5625 2155265.0000 1115354.2500 728039.1250 885288.8125 1543359.8750 2210583.0000 1080634.5000 1041903.7500 1220219.2500 1457254.8750 1034696.1880 2573606.0000 2982260.7500 4014654.0000 1938122.2500 2020930.1250 2167379.5000 2117399.2500 2094987.8750 1059140.5000 1262030.7500 1616421.3750 1026739.1880 922189.8125 1736818.5000 1822236.5000 1760216.2500 1258107.3750 1149639.2500 3986337.5000 3440706.0000 1230037.2500 2029254.7500 903264.8750 1384109.8750 1771191.8750 1255095.5000 1380879.0000 2353129.5000
tetrahomocitrate 13433.1582 3740691.0000 4254060.5000 3651845.0000 5233786.5000 3289452.5000 6791352.5000 4049809.0000 3565028.2500 2034248.7500 1766974.3750 5044271.0000 4671414.5000 1803009.3750 3130331.2500 3729628.0000 2708603.5000 3470822.7500 4058643.5000 5644652.5000 1510776.5000 2518960.0000 2489707.7500 2772129.7500 2788457.0000 2172313.7500 2783650.2500 2122647.0000 1333233.6250 1465072.0000 3880612.0000 3132467.0000 2020325.5000 1387849.2500 1329082.7500 1667831.2500 1485557.8750 578881.3125 2233371.0000 2094379.6250 1972270.6250 2344481.5000 1410161.1250 1965688.2500 2272204.2500
Theanine 573495.7500 820779.4375 760416.3750 967824.2500 1438648.6250 617003.3750 677194.4375 632314.6250 479386.6875 524394.5625 812273.3125 658435.3750 1255866.7500 1179066.7500 1080219.7500 1182708.7500 1368129.8750 1414373.6250 1436989.1250 1854773.5000 914364.5625 1019395.8750 932590.0000 929150.7500 840711.6250 556780.4375 775358.8750 637606.8750 643010.3125 670105.1250 572521.8125 819882.1875 597731.1875 560717.6875 1767447.1250 1679420.5000 1107858.8750 858547.1250 661860.1875 697482.3125 1053892.0000 584704.2500 948990.8125 637651.0625
Thr/Ala/Ala 2909479.7500 2616783.7500 3176886.7500 3673741.7500 6160489.5000 1500766.5000 3084373.7500 3311550.2500 484573.9063 1020968.9380 3339153.7500 4458573.0000 10553293.0000 10315067.0000 10640727.0000 9172752.0000 12606603.0000 14106386.0000 13665051.0000 10153088.0000 5007397.0000 5021470.0000 5257974.5000 5258626.0000 1481277.2500 821368.7500 1673137.8750 716838.8750 902102.9375 857441.8125 808691.6250 1834356.2500 1030056.6880 1546018.5000 4204738.5000 5074620.5000 874641.2500 1667865.1250 948742.5000 1879308.5000 1864331.3750 681389.5625 1791655.1250 1147718.1250
Thr/Pro/Pro 1838239.7500 2159973.5000 2022626.3750 1177964.7500 955698.8125 1624140.5000 2435329.2500 2199498.7500 961152.3750 867013.2500 2940849.2500 3147127.0000 2128440.7500 3123072.2500 2489119.2500 2665857.0000 2239577.7500 2821902.0000 3513189.2500 2889916.2500 1826504.8750 1871509.2500 1948113.1250 1900058.1250 1245055.0000 1221751.0000 1258262.5000 1583361.5000 1183875.7500 1031991.6880 952913.5000 1398580.6250 970659.0000 1074650.3750 2871981.2500 3491947.5000 2183689.5000 1302034.8750 1109072.8750 1741580.2500 1446113.3750 925539.3125 1362325.3750 1593048.0000
Thymidine 11127057.0000 7820306.5000 13669773.0000 14666367.0000 8838903.0000 19413402.0000 9584614.0000 8592243.0000 6563794.5000 16562433.0000 17537838.0000 5318253.5000 13333546.0000 7641645.0000 13403202.0000 6444975.5000 21051986.0000 12624590.0000 15359920.0000 15065325.0000 17717930.0000 22240376.0000 25592968.0000 23182858.0000 42484120.0000 18905416.0000 60405228.0000 29773212.0000 24258356.0000 24203512.0000 16106090.0000 10787872.0000 15118855.0000 8884152.0000 28375526.0000 25657854.0000 29143970.0000 58506952.0000 24929708.0000 18365526.0000 47287452.0000 18023276.0000 51839984.0000 14644791.0000
Traumatic acid 70182.2578 89426.1719 60916.0664 23598.1250 21839866.0000 32528156.0000 26950264.0000 23157452.0000 23111092.0000 31195438.0000 24028536.0000 24791364.0000 20656700.0000 34875492.0000 50446008.0000 35493732.0000 27198086.0000 27765182.0000 29340848.0000 25342486.0000 29109128.0000 30622598.0000 40797004.0000 35464276.0000 49446228.0000 37629036.0000 47994828.0000 43667744.0000 57164492.0000 25724918.0000 51003960.0000 50217616.0000 49049852.0000 73255000.0000 41128644.0000 50118256.0000 46816164.0000 41190120.0000 51231292.0000 53866344.0000 32151248.0000 59030956.0000 41040044.0000 45532904.0000 49474640.0000 34746584.0000 58625396.0000 79827240.0000
trichotriol_1 20022.7285 17897.6094 21235.9863 11110.2744 20125108.0000 14566243.0000 12737508.0000 12845028.0000 11274561.0000 17777620.0000 14718537.0000 11417456.0000 8401386.0000 10585229.0000 16929936.0000 13100890.0000 6570623.0000 10176953.0000 3946528.7500 10122644.0000 4249520.0000 8482500.0000 7915278.0000 21645268.0000 22044552.0000 19759868.0000 23014278.0000 25627860.0000 44158892.0000 14597101.0000 44555192.0000 29938800.0000 33076482.0000 14359023.0000 12837647.0000 20784402.0000 17031874.0000 25881924.0000 25251906.0000 27239538.0000 30445268.0000 45341080.0000 38565840.0000 28462876.0000 53742392.0000 13409517.0000 50090636.0000 19498874.0000
trichotriol_2 41048.3008 29385.6660 41399.1523 14358.3301 42130804.0000 29375234.0000 25622556.0000 19527450.0000 21055340.0000 30521608.0000 23467132.0000 20358266.0000 12564379.0000 16901184.0000 22003844.0000 19799120.0000 12953337.0000 15865515.0000 8691814.0000 14205287.0000 6190748.5000 11901204.0000 12541778.0000 31600470.0000 37046016.0000 41042560.0000 44242756.0000 36745760.0000 74548288.0000 20439030.0000 63738220.0000 58578844.0000 62542272.0000 18950090.0000 19834572.0000 38785988.0000 30250392.0000 35138564.0000 43432808.0000 46020412.0000 48673820.0000 81946592.0000 46919288.0000 54395972.0000 86255296.0000 17294294.0000 90792560.0000 43527820.0000
Tryptophan 2290564.0000 3383850.2500 2754700.2500 3773610.0000 2869206.2500 6113157.5000 2212942.5000 2392817.0000 2223930.0000 2822305.2500 3127753.5000 2503852.5000 3799340.5000 3558288.5000 3596968.2500 3367721.0000 5387509.0000 4202272.0000 6376554.5000 5618771.0000 4203258.0000 4537930.0000 4746735.0000 4621456.5000 4639224.5000 3378039.2500 4776541.0000 3129493.5000 4259120.5000 4328992.0000 3670260.5000 4182685.0000 2767884.0000 2773600.0000 6179705.0000 5766940.0000 9080593.0000 4618092.0000 3854190.7500 3528966.2500 5890490.0000 3336331.7500 5362188.0000 4712211.5000
Tryptophanamide 326505.1563 369162.6563 331686.5000 373655.8438 282385.2500 269279.8125 272466.7813 285411.9688 772775.2500 945341.1875 381596.2500 330943.1563 1227863.2500 1559255.6250 1156250.0000 1247537.5000 1258901.8750 1242315.6250 1603902.8750 969702.8750 1163484.2500 1193435.2500 1027805.0000 1384338.8750 1513396.0000 1757630.8750 1501383.3750 981558.0625 1410249.2500 1335005.6250 1464987.6250 1635014.2500 1420791.2500 1568639.8750 880796.5625 1255360.0000 648708.6875 1650361.8750 1375680.6250 1183556.8750 2087072.2500 1262518.2500 1789323.3750 1715622.7500
Tyrosine 30142.8027 10044438.0000 12346791.0000 12989761.0000 13391517.0000 10875099.0000 13811728.0000 9237994.0000 14477633.0000 10113710.0000 10083974.0000 12224145.0000 9158250.0000 38231916.0000 24965618.0000 20142452.0000 20580494.0000 28662432.0000 33622104.0000 31212390.0000 43486412.0000 20617852.0000 22090102.0000 22796472.0000 22764272.0000 22338212.0000 13908768.0000 16902048.0000 15336117.0000 20500062.0000 19081592.0000 15678740.0000 15974499.0000 9938749.0000 13836786.0000 28509390.0000 21051720.0000 48594544.0000 17784216.0000 28534204.0000 19784052.0000 26360624.0000 13007984.0000 28048264.0000 24761050.0000
Tyrosine methyl ester 4-sulfate 460826.5000 611297.3750 430499.9688 607573.7500 483978.0313 843954.0625 554430.3125 486855.5938 1070810.6250 840727.8125 1001167.0000 734711.6250 455161.2188 368517.8125 742920.4375 329520.1250 644610.6250 579059.3750 719092.0625 944205.0000 728975.4375 860363.3750 776377.8750 754496.4375 619047.7500 1558649.3750 655331.0625 879358.6250 448557.1563 1181742.2500 695827.5000 921742.8125 605874.4375 596551.6250 849703.8750 978159.3125 691852.5000 769870.1875 726382.8750 950744.8125 590826.5000 843286.3125 759776.3750 974790.4375
Uracil 47845.9648 45286.0078 45381.7422 40731.7539 39959.7969 2720759.7500 6115244.5000 4500169.0000 2770555.0000 3003055.5000 2410338.0000 1300872.2500 1072966.1250 1872740.1250 1595884.8750 4064313.7500 779836.5625 1564684.8750 1184917.0000 9298009.0000 795675.6250 5526662.5000 3159382.5000 3435519.0000 9989250.0000 5117114.5000 5370414.5000 5518985.0000 5678018.0000 10308770.0000 4049360.2500 7349452.5000 10058810.0000 2342269.5000 8673214.0000 3012181.5000 4282333.5000 3197312.0000 1490596.0000 15675290.0000 9602158.0000 5509090.0000 12067197.0000 9147274.0000 4786176.0000 7579921.0000 3637402.2500 10436364.0000 4251198.0000
Uric acid 593364.5625 599878.3750 944012.8750 1117196.6250 1198536.0000 1146827.8750 834054.6875 1024669.8130 946011.6250 837410.5625 1338439.8750 664807.3125 1459260.0000 669674.1250 922288.5625 774799.2500 1831822.7500 2650147.2500 1456725.1250 2242416.2500 1773231.2500 1847452.5000 1931759.0000 2016861.0000 2036759.2500 1217574.8750 2408557.0000 2856818.7500 1795019.3750 1643130.6250 887070.0000 1960078.2500 1391750.2500 2397918.0000 2475388.0000 2030520.7500 3129624.5000 1737211.3750 1745834.2500 2661468.5000 2361843.0000 1516543.2500 3055368.0000 1777567.3750
Urocanic acid 132346.5313 95629.2344 102989.3828 91411.4609 84437.9688 2225542.0000 2370090.0000 2902512.5000 2865019.2500 4011914.2500 3280494.2500 1008121.3750 1119888.8750 1131412.7500 1504995.7500 1136699.1250 588830.0000 925529.3750 510628.9688 1568195.8750 681693.6875 2038347.5000 1317021.8750 1258856.5000 2464315.0000 1743388.7500 1746222.1250 1639077.1250 1718775.6250 887194.6875 1508930.2500 1040605.0000 894292.3125 641419.5625 1923948.7500 2700361.5000 1430380.0000 1621424.8750 1780305.7500 3888416.7500 3364808.2500 953243.3125 1062187.5000 912765.8125 1046105.6250 876295.2500 2005766.0000 1185975.6250 2636494.7500
Valeric acid 1061065.8750 1041476.6880 1078638.3750 1266786.8750 80710.5938 24963092.0000 31552180.0000 29685996.0000 50953244.0000 33814352.0000 68232448.0000 20763648.0000 27873146.0000 7691725.5000 8898670.0000 21683348.0000 27273642.0000 41675236.0000 26662716.0000 26825508.0000 19087302.0000 58280744.0000 47451004.0000 71093584.0000 48614500.0000 41775860.0000 36753712.0000 36248044.0000 32577978.0000 41541816.0000 28107050.0000 19313392.0000 18279452.0000 25885198.0000 38497848.0000 44629856.0000 22732530.0000 18504778.0000 11640485.0000 58464340.0000 79517920.0000 55611896.0000 38715984.0000 21875042.0000 27913660.0000 58817624.0000 24487286.0000 46645436.0000 45090224.0000
Volkenin 9236374.0000 9699597.0000 9654449.0000 10041203.0000 8271247.0000 8841225.0000 12074320.0000 12023925.0000 10907489.0000 7785171.0000 10741237.0000 9407131.0000 11954827.0000 11167787.0000 8416338.0000 7958371.5000 10120913.0000 7530029.0000 6979564.0000 10038671.0000 6049873.0000 6087327.0000 6084441.0000 6229297.5000 12419755.0000 10779942.0000 9406490.0000 10289884.0000 8067183.5000 10166192.0000 9697105.0000 9470334.0000 9746053.0000 8164398.5000 9032130.0000 17322604.0000 11154301.0000 7482513.5000 10519683.0000 10177961.0000 8333524.5000 9331757.0000 9258206.0000 8236153.0000
Xanthine 2029722.6250 4251042.0000 3400358.7500 1980379.2500 1918092.1250 2899949.0000 921046.5000 871729.8750 1354337.2500 1299558.7500 3498249.5000 620186.3125 2287219.5000 1381753.3750 8852705.0000 929316.5625 6228033.0000 3912697.0000 4456228.5000 8761749.0000 5582450.0000 5974424.0000 6228441.5000 6101296.0000 16818508.0000 3953044.2500 7461654.5000 11830619.0000 3826874.0000 9921877.0000 3511307.0000 4064206.7500 3440777.5000 1795529.7500 16211592.0000 11930558.0000 7578706.5000 15274757.0000 11694290.0000 6506591.5000 11095239.0000 3974689.2500 12384490.0000 5984393.0000
Xanthurenic acid 1236926.8750 1358205.1250 1082263.7500 1763260.3750 1433574.8750 1964260.8750 1169848.3750 1030983.5630 1210560.1250 1913578.0000 1962032.2500 1156423.8750 812737.8125 781714.4375 500804.0000 760451.3750 851878.0625 874026.1250 843680.5000 678596.8750 938253.5000 1584908.7500 1573167.2500 1630904.0000 2036340.3750 1516929.6250 2002525.0000 1714506.8750 2069200.5000 2318597.0000 1681223.8750 1929086.1250 1725276.8750 2008356.2500 890408.2500 1445307.5000 419626.1875 2487988.2500 2263475.5000 1401840.8750 2265392.7500 1522474.3750 2087461.6250 2872806.2500
Xylono-1_5-lactone 42151.0195 51381.9336 43386.5586 40177.9766 869918.1250 1255045.5000 1093311.0000 1235465.0000 894296.8750 3881733.5000 1172378.6250 1024368.8750 789329.4375 1088161.3750 1209120.2500 1204738.1250 576106.5625 759220.0000 1235787.1250 886531.9375 761562.9375 667978.8125 926319.2500 837053.3750 1449055.2500 1660651.3750 1653473.3750 1565840.6250 1349291.0000 1234058.8750 1954482.0000 1494543.1250 1465792.7500 1480703.0000 1219839.7500 1429739.3750 1224248.5000 1317139.6250 970979.3125 1106050.1250 965991.8750 1989179.0000 2104514.2500 1190393.0000 3317332.7500 1197532.3750 3235906.2500 1615910.6250
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant
11,14,17-Eicosatrienoic acid C16522 3.372121087
1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one C09774 7.6160943
1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol 8.288471164
1b-Hydroxycholic acid 7.648611728
1-Methylxanthine C16358 8.714369115
1-Nitrohexane 10.5494423
1-O-Galloylglycerol 15.42965931
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate C05817 7.637229253
2-(1,3-dioxoisoindolin-2-yl)ethanesulfonate 19.45020844
2-(1-Methylpropyl)-4,6-dinitrophenol C14302 10.31389341
2-(2-Phenylacetoxy)propionylglycine 8.176398849
2,3,4,5-Tetrahydroxypentanoic acid C01685 13.09645736
2,3,4-trihydroxy-butanoic acid C01620 12.80711486
2,3,6-Trihydroxypyridine C03458 9.466751016
2,3-dihydro-3-hydroxy-anthranilate 12.45044296
2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1- benzopyran-4-one C14997 7.632182959
2,4,6/3,5-Pentahydroxycyclohexanone C00691 11.78226332
24-methylene-cholest-5-en-3beta-ol-3-sulfate 3.146767038
2,6-dideoxy-2-acetamidino--L-galactose 17.69122604
2,6-dideoxy-2-acetamidino--L-galactose_1 13.82513597
2,6-dideoxy-2-acetamidino--L-galactose_2 9.597669994
2,6-Dihydroxynicotinate C15523 18.41013939
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 7.668732646
2-amino-5-methyl-muconate semialdehyde 15.81694299
2-aminogalactopyranose 16.47255333
2-hydrazinyl-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 11.2973212
2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid 20.10587491
2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid_1 17.76960616
2-Hydroxy-2,4-pentadienoate C00596 7.631033671
2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate 9.620177164
2-Hydroxy-6-ketononatrienedioate C12624 15.69312686
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate C04479 15.42916283
2-Hydroxyethanesulfonate C05123 11.58420287
2-Hydroxyglutaric acid C02630 15.56937305
2-Hydroxyhepta-2,4-dienedioate C05600 15.26204295
2'-hydroxypyridoxol 7.685748678
2'-hydroxypyridoxol_1 8.498521112
2-Hydroxystearic acid C03045 3.537916684
2-methyl-3-(sulfooxy)propanoic acid 13.72278403
2-methyl-3-(sulfooxy)propanoic acid_1 8.870717829
2-methyl-3-(sulfooxy)propanoic acid_2 18.69915522
2-O-Sulfolactate C17205 19.61885677
2-Oxohept-3-enedioate C03063 8.479120096
2-oxopropane sulfonate 8.498591821
2-oxosuberate C16589 7.674700684
2-[(sulfooxy)methyl]butanoic acid 12.22142121
3-(1-Formyl-1-propenyl)pentanedioic acid 8.641447854
3-(2,3-dihydroxyphenyl)propanoic acid C04044 7.796348634
3-(3,4-Dihydroxyphenyl)lactic acid C01207 7.758308162
3-(3,4-Dihydroxyphenyl)lactic acid_1 C01207 13.06114429
3,3'-Thiobispropanoic acid 8.780205651
3,4-Dehydrothiomorpholine-3-carboxylate C04445 9.328566601
3,4-Dihydroxyphenylacetaldehyde C04043 10.39272892
3,5/4-Trihydroxycyclohexa-1,2-dione C04287 15.28479903
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 7.711656812
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one_1 11.12219766
3,5-Dihydroxyanthranilate C11465 16.42186852
3-amino-2,3-dideoxy-scyllo-inosose 9.767671359
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 11.45161004
3-hydroxy-2-methyl-2-[(sulfooxy)methyl]propanoic acid 17.73224621
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate C04604 13.82648706
3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate 10.99709778
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate C04773 11.70992112
3-Hydroxysebacic acid 10.93006125
3-Sulfonatolactate C11537_C11499 18.36416654
3-sulfopropanoate 17.98623711
3-sulfopropanoate_1 12.42880226
3'-UMP C01368 15.38384112
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 10.82229473
(4-ethyl-2,6-dihydroxyphenyl)oxidanesulfonic acid 18.69455294
4-Hydroxybutyric acid C00989 7.711192678
4-Hydroxyphthalate C06680 16.0098829
4-methylmorpholine N-oxide 15.35660268
4-methylmorpholine N-oxide_1 12.33493835
4-O-beta-D-Glucosyl-4-hydroxycinnamate C04415 7.639707184
5,12-dihydroperoxy-6,8,10,14-eicosatetraenoic acid 7.650661746
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate C05655 10.96300948
5-(2'-Formylethyl)-4,6-dihydroxypicolinate C05654 7.66989294
5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid 7.645207989
5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid_1 17.7842767
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline C06725 8.078376521
5-Carboxy-2'-deoxyuridine 14.82175792
5-Dehydro-4-deoxy-D-glucarate C03921 13.86544344
5-formyl-3-hydroxy-2-methylpyidine-4-carboxylate 9.327446991
(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)oxidanesulfonic acid 10.86349129
5-Hydroxypentanoic acid C02804 7.624211344
5-Methoxy-3-hydroxyanthranilate C11466 8.565901309
5-methylbenzimidazole ribotide phosphate 13.21423217
5-Oxo-D-proline C02237 7.666099009
5-Thymidylic acid C00364 13.02985668
6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole 12.05800985
6-(4-carboxy-2-hydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 15.04283375
6-deoxy-6-sulfo-D-glucono-1,5-lactone 18.40325757
6-Hydroxyindolelactate C05657 7.663573451
6-Hydroxynicotinic acid C01020 13.69302667
7,8-Dihydro-7,8-dihydroxykynurenate C01249 12.62490718
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate C06582 11.18206007
9-Hydroxy-4-methoxypsoralen 9-glucoside 7.615751856
Acesulfame 14.26157994
Adenine C00147 8.760102336
Adenosine C00212 13.21943561
Adenosine monophosphate C00020 13.73773218
Ala/Ala/Ala/Ser 17.10188674
Ala/Asn/Pro 14.51420339
Alanine C00133 14.80780933
Alanyl-Proline 11.50455783
Allamandin C09766 9.449747375
Aminohydroquinone C14604 14.98534308
Antiarol C10765 8.973518631
Aromadendrin C00974 7.842685471
Ascorbalamic acid 14.97162695
Ascorbate C00072 16.53480883
ascr#11 7.67469636
Asn/Pro/Ser 15.95021938
Asp/Lys/Thr/Thr/Thr 3.722088617
ATPA C13733 7.632929844
Azelaic acid C08261 11.16270536
beta-Alanopine C02207 11.28754046
bhos_20 7.654083703
But-1-ene-1,2,4-tricarboxylate C16579 16.58618724
Cathinone C08301 9.179353772
Chlorogenic acid C00852 7.660290886
Cholesterol sulfate C18043 3.141051494
cis-(homo)3aconitate 14.817922
Citric acid C00158 18.62464331
Cucurbitacin F 7.627388983
Cyclodopa glucoside C17751 15.4811621
Cystathionine ketimine 11.22884249
Cysteinosuccinic acid 17.67844066
daunosamine 15.46702802
dehypoxanthine futalosine C17010 7.642103033
Deoxyadenosine monophosphate C00360 12.68270072
D-galactopyranosyl trimethylammonium bromide 12.96372308
Dictyoquinazol A 7.654141258
Diethyl tartrate 7.782893263
dihomomethionine C17217 8.275238509
Dihydroferulic acid 4-sulfate 19.36640907
Dihydrouracil C00429 7.644317006
D-Man-4,6-pyruvate 10.27010796
Docosahexaenoic acid C06429 3.338387755
Docosapentaenoic acid (22n-6) 3.328960867
Dodecanoic acid C02679 3.609446676
Epsilon-(gamma-Glutamyl)-lysine 16.59329373
Erythrulose C02022 12.15210606
Esculentic acid (Diplazium) C08617 7.590757197
FA (18:2) 3.427978327
FA (18:3) 3.45432666
FA methyl(14:0) C16665 3.512083338
Fucosamine C15478 12.84319753
Fukiic acid 15.7569375
furaneol glucopyranoside 15.82029669
Galacturonate C00333 16.74087765
gamma-Glutamylisoleucine 11.59066479
gamma-Glutamylleucine 13.93207236
Gentisic acid C00628 8.849542537
Gluconolactone C00198 14.99015236
Glucose C00031 13.0829826
Glucuronate C00191 14.65035961
glutamyl-isopropylamide 11.6330889
Glu/Val/Val 20.86792797
Glycerol C00116 10.45965603
Glycerol 3-phosphate C00093 15.23934959
glycerophosphoserine 15.48857379
Guanine C00242 12.47233039
Hippuric acid C01586 11.99044384
Homocysteic acid C16511 15.60981325
Hydantoin-5-propionic acid C05565 15.6289763
Hydroxyprolyl-Isoleucine 14.24389135
Hydroxypyruvic acid C00168 16.43408474
Hypoglycin B C08280 14.27958742
Indolelactic acid C02043 8.358991473
Inositol cyclic phosphate C04299 17.81915554
Isoleucyl-Alanine 7.656508133
Itaconic acid C00490 15.778651
jamaicamide B 7.647580696
Kynurenic acid C01717 8.632210888
Lactic acid C00186 10.00956691
Leukotriene B4 C04853 7.645188256
Lotaustralin C08334 7.651346553
LysoPE(0:0/16:0) 7.631413337
Lysyl-Valine 13.34348223
Malic acid C00497 16.69202598
Medicagenic acid 7.639710975
Medicagenic acid_1 4.700751137
Methacholine C07471 12.9530476
Methyloxaloacetate C06030 8.293588799
minimycin 13.25257802
Monomethyl sulfate C02704 9.398171283
Mumefural 14.73851175
Myristic acid C06424 3.533305664
N2-(gamma-Glutamyl)-4-carboxyphenylhydrazine 12.94483335
N3-hydroxyethylcytosine 14.53343948
N3-hydroxyethylcytosine_1 12.54616057
N3-hydroxyethylcytosine_2 13.91442215
N3-hydroxypropylcytosine 12.66858675
N-[-3-methylhex-2-enoyl]-L-glutamine 12.15420343
N-[-3-methylhex-2-enoyl]-L-glutamine_1 21.15855292
N6-Acetyl-L-lysine C02727 12.44269007
N-Acetylgalactosaminate C03408 14.84349092
N-Acetyl-L-aspartic acid C01042 15.00863297
N-Acetyl-L-glutamate 5-semialdehyde C01250 9.68591566
N-Acetyl-L-glutamate 5-semialdehyde_1 C01250 12.76946307
N-Acetyl-L-glutamate 5-semialdehyde_2 C01250 7.647468048
N-acetyl-L-glutaminyl-L-glutamine amide 18.27617419
N-Acetyl-L-phenylalanine C03519 11.13824622
N-Acetylneuraminate C00270 13.38609467
N-Butyryl-L-homoserine lactone C11837 8.265337076
N-D-Glucosylarylamine C03142 7.631977896
N-Hydroxy-L-tyrosine C03004 7.708583681
(N-Hydroxy-N-methylcarbamoyl)glutathione C04572 17.91816665
Nicotinate D-ribonucleoside C05841 14.05465266
N-Methyl-2-oxoglutaramate C03623 10.57608936
Normetanephrine C05589 7.683475531
Ornithine C01602 23.42665324
Orotic acid C00295 10.77652886
Osmundalin 11.33286288
O-Succinyl-L-homoserine C01118 15.3534526
Oxalic acid C00209 18.77636987
oxo-1-carboxy-5,6-dihydrothiopyranpropanoate S-oxide 20.82661359
Oxoadipic acid C00322 8.439849355
Oxoglutaric acid C00026 16.26498784
Paucine C03002 7.663109461
PC(13:0) 4.198393334
P-DPD 15.23361782
pentalenolactone D 7.594637349
Phenol sulphate C02180 11.71882421
Phenoxyacetic acid C02181 7.645204041
Phenyllactic acid C05607 7.897254414
Phlorin 7.660243965
Phlorin_1 16.26422468
Picolinic acid C10164 12.79200033
PMETAM 9.233930626
Prenyl glucoside C09808 11.19470906
Prenyl glucoside_1 C09808 7.652374603
Prephenate C00254 7.662633306
pyridine-N-oxide 7.691572114
Pyridoxine C00314 8.77921836
Pyrogallol-2-O-glucuronide 7.99572006
Quinic acid C06746 12.77431161
(R) 2,3-Dihydroxy-3-methylvalerate C06007 9.015962167
Ranunculin C08512 12.31515413
Rhamnono-1,4-lactone C06158 8.381068003
Rhamnose C00507 10.79246934
Ribose C00121 12.18264855
Scopolin 7.694989395
(S)C(S)S-S-Methylcysteine sulfoxide 14.8962721
Scytalone C00779 7.745196004
sn-glycero-3-Phosphoethanolamine C01233 15.47583337
Stizolobate C06047 15.08274889
Succinic acid C00042 15.67892672
Sulfate C00059 18.77588664
sulfonic acid 10.41175495
sulfonic acid_1 8.844897368
sulfonic acid_2 7.981326132
sulfoquinovose 18.17760606
tetracenomycin A2 epoxyquinone 9.845614763
tetrahomocitrate 13.42081412
Theanine C01047 13.26247923
Thr/Ala/Ala 16.4485404
Thr/Pro/Pro 15.74752306
Thymidine C00214 7.646148535
Traumatic acid C16308 7.634855455
trichotriol_1 5.15241366
trichotriol_2 7.615026222
Tryptophan C00806 11.5918778
Tryptophanamide C00977 8.603562107
Tyrosine C06420 13.04305177
Tyrosine methyl ester 4-sulfate C04201 14.32658419
Uracil C00106 8.610360616
Uric acid C00366 12.97889661
Urocanic acid C00785 11.1378327
Valeric acid C00803 7.629819672
Volkenin C08344 11.00738602
Xanthine C00385 11.81953812
Xanthurenic acid C02470 12.0314034
Xylono-1,5-lactone C02266 11.6953027
METABOLITES_END
#END