#METABOLOMICS WORKBENCH carlo_g_20240406_211846 DATATRACK_ID:4763 STUDY_ID:ST003160 ANALYSIS_ID:AN005185 PROJECT_ID:PR001965
VERSION 1
CREATED_ON April 7, 2024, 10:07 pm
#PROJECT
PR:PROJECT_TITLE New class of heterospirocyclic compounds present strong and rapid activity
PR:PROJECT_TITLE against artemisinin- and multidrug-resistant P. falciparum parasites
PR:PROJECT_SUMMARY Malaria remains a significant health burden and a leading contributor to global
PR:PROJECT_SUMMARY mortality rates. Increasing drug resistance creates an urgent demand for novel
PR:PROJECT_SUMMARY treatment options. We have synthesised a new class of heterospirocyclic
PR:PROJECT_SUMMARY compounds with novel chemical connectivities. Compounds 25 and 26 display
PR:PROJECT_SUMMARY antimalarial activity within 24 h and have similar potency against a panel of
PR:PROJECT_SUMMARY drug-resistant strains of Plasmodium falciparum, the most virulent of human
PR:PROJECT_SUMMARY malaria parasites, including parasites resistant to the frontline artemisinin
PR:PROJECT_SUMMARY antimalarials. C25 and C26 do not induce major toxicity in kidney- and
PR:PROJECT_SUMMARY hepatic-derived human cell lines, highlighting their specificity. Untargeted
PR:PROJECT_SUMMARY metabolomics analysis of P. falciparum infected red blood cells revealed that
PR:PROJECT_SUMMARY the mechanism of action of C25 involves disruption of the pyrimidine
PR:PROJECT_SUMMARY biosynthesis pathway and haemoglobin catabolism. These heterospirocyclic
PR:PROJECT_SUMMARY compounds represent a promising opportunity for antimalarial drug development
PR:PROJECT_SUMMARY and could prove relevant against drug resistant malaria.
PR:INSTITUTE Monash University
PR:LAST_NAME Giannangelo
PR:FIRST_NAME Carlo
PR:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia
PR:EMAIL carlo.giannangelo@monash.edu
PR:PHONE 99039282
#STUDY
ST:STUDY_TITLE New class of heterospirocyclic compounds present strong and rapid activity
ST:STUDY_TITLE against artemisinin- and multidrug-resistant P. falciparum parasites
ST:STUDY_SUMMARY Malaria remains a significant health burden and a leading contributor to global
ST:STUDY_SUMMARY mortality rates. Increasing drug resistance creates an urgent demand for novel
ST:STUDY_SUMMARY treatment options. We have synthesised a new class of heterospirocyclic
ST:STUDY_SUMMARY compounds with novel chemical connectivities. Compounds 25 and 26 display
ST:STUDY_SUMMARY antimalarial activity within 24 h and have similar potency against a panel of
ST:STUDY_SUMMARY drug-resistant strains of Plasmodium falciparum, the most virulent of human
ST:STUDY_SUMMARY malaria parasites, including parasites resistant to the frontline artemisinin
ST:STUDY_SUMMARY antimalarials. C25 and C26 do not induce major toxicity in kidney- and
ST:STUDY_SUMMARY hepatic-derived human cell lines, highlighting their specificity. Untargeted
ST:STUDY_SUMMARY metabolomics analysis of P. falciparum infected red blood cells revealed that
ST:STUDY_SUMMARY the mechanism of action of C25 involves disruption of the pyrimidine
ST:STUDY_SUMMARY biosynthesis pathway and haemoglobin catabolism. These heterospirocyclic
ST:STUDY_SUMMARY compounds represent a promising opportunity for antimalarial drug development
ST:STUDY_SUMMARY and could prove relevant against drug resistant malaria.
ST:INSTITUTE Monash University
ST:LAST_NAME Giannangelo
ST:FIRST_NAME Carlo
ST:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia
ST:EMAIL carlo.giannangelo@monash.edu
ST:PHONE 99039282
#SUBJECT
SU:SUBJECT_TYPE Cultured cells
SU:SUBJECT_SPECIES Plasmodium falciparum
SU:TAXONOMY_ID 5833
SU:SPECIES_GROUP 3D7 strain
#FACTORS
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - ATV_1 Sample source:iRBC | Treatment:Atovaquone RAW_FILE_NAME=ATV_1.raw
SUBJECT_SAMPLE_FACTORS - ATV_2 Sample source:iRBC | Treatment:Atovaquone RAW_FILE_NAME=ATV_2.raw
SUBJECT_SAMPLE_FACTORS - ATV_3 Sample source:iRBC | Treatment:Atovaquone RAW_FILE_NAME=ATV_3.raw
SUBJECT_SAMPLE_FACTORS - ATV_4 Sample source:iRBC | Treatment:Atovaquone RAW_FILE_NAME=ATV_4.raw
SUBJECT_SAMPLE_FACTORS - C25_1 Sample source:iRBC | Treatment:C25 RAW_FILE_NAME=C25_1.raw
SUBJECT_SAMPLE_FACTORS - C25_2 Sample source:iRBC | Treatment:C25 RAW_FILE_NAME=C25_2.raw
SUBJECT_SAMPLE_FACTORS - C25_3 Sample source:iRBC | Treatment:C25 RAW_FILE_NAME=C25_3.raw
SUBJECT_SAMPLE_FACTORS - C25_4 Sample source:iRBC | Treatment:C25 RAW_FILE_NAME=C25_4.raw
SUBJECT_SAMPLE_FACTORS - DMSO_1 Sample source:iRBC | Treatment:DMSO RAW_FILE_NAME=DMSO_1.raw
SUBJECT_SAMPLE_FACTORS - DMSO_2 Sample source:iRBC | Treatment:DMSO RAW_FILE_NAME=DMSO_2.raw
SUBJECT_SAMPLE_FACTORS - DMSO_3 Sample source:iRBC | Treatment:DMSO RAW_FILE_NAME=DMSO_3.raw
SUBJECT_SAMPLE_FACTORS - DMSO_4 Sample source:iRBC | Treatment:DMSO RAW_FILE_NAME=DMSO_4.raw
SUBJECT_SAMPLE_FACTORS - PS027_1 Sample source:iRBC | Treatment:PS027 RAW_FILE_NAME=PS027_1.raw
SUBJECT_SAMPLE_FACTORS - PS027_2 Sample source:iRBC | Treatment:PS027 RAW_FILE_NAME=PS027_2.raw
SUBJECT_SAMPLE_FACTORS - PS027_3 Sample source:iRBC | Treatment:PS027 RAW_FILE_NAME=PS027_3.raw
SUBJECT_SAMPLE_FACTORS - PS027_4 Sample source:iRBC | Treatment:PS027 RAW_FILE_NAME=PS027_4.raw
SUBJECT_SAMPLE_FACTORS - C25_0HR_1 Sample source:iRBC | Treatment:C25_0HR_control RAW_FILE_NAME=C25_0HR_1.raw
SUBJECT_SAMPLE_FACTORS - C25_0HR_2 Sample source:iRBC | Treatment:C25_0HR_control RAW_FILE_NAME=C25_0HR_2.raw
SUBJECT_SAMPLE_FACTORS - C25_0HR_3 Sample source:iRBC | Treatment:C25_0HR_control RAW_FILE_NAME=C25_0HR_3.raw
SUBJECT_SAMPLE_FACTORS - C25_0HR_4 Sample source:iRBC | Treatment:C25_0HR_control RAW_FILE_NAME=C25_0HR_4.raw
#COLLECTION
CO:COLLECTION_SUMMARY Plasmodium falciparum cultures (3D7 strain) synchronised to the trophozoite
CO:COLLECTION_SUMMARY stage were magnet purified to achieve a parasitaemia of >90% and haematocrit of
CO:COLLECTION_SUMMARY 0.5%. Four different experiment conditions were used: (i) the active
CO:COLLECTION_SUMMARY heterospirocyclic compound, compound 25 (C25); (ii) the inactive precursor of
CO:COLLECTION_SUMMARY compound 25, PS027; (iii) atovaquone; and (iv) DMSO alone as the negative (no
CO:COLLECTION_SUMMARY drug) control. Following compound incubation (5 h), cultures were centrifuged at
CO:COLLECTION_SUMMARY 2,000 RPM for 5 minutes, the media was removed and the cell pellets were washed
CO:COLLECTION_SUMMARY in ice cold PBS. All samples were centrifuged at 1,200g for 3 minutes, after
CO:COLLECTION_SUMMARY which metabolites were extracted from 5e7 cells using 100 µL of ice-cold
CO:COLLECTION_SUMMARY methanol extraction solvent. Samples were placed on a shaker at 4°C for 1 h and
CO:COLLECTION_SUMMARY spun at 13,000 RPM for 10 minutes at 4 °C. Supernatants were transferred into
CO:COLLECTION_SUMMARY high-performance liquid chromatography (HPLC) vials and stored at -80°C until
CO:COLLECTION_SUMMARY liquid chromatography-mass spectrometry (LC-MS) analysis. A pooled biological
CO:COLLECTION_SUMMARY quality control sample consisting of a 15 µL aliquot from each sample was also
CO:COLLECTION_SUMMARY generated for analytical quality control and to aid metabolite identification.
CO:SAMPLE_TYPE Plasmodium cells
#TREATMENT
TR:TREATMENT_SUMMARY Plasmodium falciparum cultures (3D7 strain) synchronised to the trophozoite
TR:TREATMENT_SUMMARY stage were magnet purified to achieve a parasitaemia of >90% and haematocrit of
TR:TREATMENT_SUMMARY 0.5%. Four different experiment conditions were used: (i) the active
TR:TREATMENT_SUMMARY heterospirocyclic compound, compound 25 (C25); (ii) the inactive precursor of
TR:TREATMENT_SUMMARY compound 25, PS027; (iii) atovaquone; and (iv) DMSO alone as the negative (no
TR:TREATMENT_SUMMARY drug) control. Following compound incubation (5 h), cultures were centrifuged at
TR:TREATMENT_SUMMARY 2,000 RPM for 5 minutes, the media was removed and the cell pellets were washed
TR:TREATMENT_SUMMARY in ice cold PBS. All samples were centrifuged at 1,200g for 3 minutes, after
TR:TREATMENT_SUMMARY which metabolites were extracted from 5e7 cells using 100 µL of ice-cold
TR:TREATMENT_SUMMARY methanol extraction solvent. Samples were placed on a shaker at 4°C for 1 h and
TR:TREATMENT_SUMMARY spun at 13,000 RPM for 10 minutes at 4 °C. Supernatants were transferred into
TR:TREATMENT_SUMMARY high-performance liquid chromatography (HPLC) vials and stored at -80°C until
TR:TREATMENT_SUMMARY liquid chromatography-mass spectrometry (LC-MS) analysis. A pooled biological
TR:TREATMENT_SUMMARY quality control sample consisting of a 15 µL aliquot from each sample was also
TR:TREATMENT_SUMMARY generated for analytical quality control and to aid metabolite identification.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Plasmodium falciparum cultures (3D7 strain) synchronised to the trophozoite
SP:SAMPLEPREP_SUMMARY stage were magnet purified to achieve a parasitaemia of >90% and haematocrit of
SP:SAMPLEPREP_SUMMARY 0.5%. Four different experiment conditions were used: (i) the active
SP:SAMPLEPREP_SUMMARY heterospirocyclic compound, compound 25 (C25); (ii) the inactive precursor of
SP:SAMPLEPREP_SUMMARY compound 25, PS027; (iii) atovaquone; and (iv) DMSO alone as the negative (no
SP:SAMPLEPREP_SUMMARY drug) control. Following compound incubation (5 h), cultures were centrifuged at
SP:SAMPLEPREP_SUMMARY 2,000 RPM for 5 minutes, the media was removed and the cell pellets were washed
SP:SAMPLEPREP_SUMMARY in ice cold PBS. All samples were centrifuged at 1,200g for 3 minutes, after
SP:SAMPLEPREP_SUMMARY which metabolites were extracted from 5e7 cells using 100 µL of ice-cold
SP:SAMPLEPREP_SUMMARY methanol extraction solvent. Samples were placed on a shaker at 4°C for 1 h and
SP:SAMPLEPREP_SUMMARY spun at 13,000 RPM for 10 minutes at 4 °C. Supernatants were transferred into
SP:SAMPLEPREP_SUMMARY high-performance liquid chromatography (HPLC) vials and stored at -80°C until
SP:SAMPLEPREP_SUMMARY liquid chromatography-mass spectrometry (LC-MS) analysis. A pooled biological
SP:SAMPLEPREP_SUMMARY quality control sample consisting of a 15 µL aliquot from each sample was also
SP:SAMPLEPREP_SUMMARY generated for analytical quality control and to aid metabolite identification.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 4.6mm,5um)
CH:SOLVENT_A 100% Water; 20 mM ammonium carbonate
CH:SOLVENT_B 100% Acetonitrile
CH:FLOW_GRADIENT 0–15 min, 80–50% B; 15–18 min, 50–5% B; 18–21 min, 5% B; 21–24 min,
CH:FLOW_GRADIENT 5–80% B and 24–32 min, 80% B
CH:FLOW_RATE 0.3 mL/min
CH:COLUMN_TEMPERATURE 25
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS Liquid chromatography-mass spectrometry (LC-MS) data was acquired on a
MS:MS_COMMENTS Q-Exactive Orbitrap mass spectrometer (Thermo Scientific) coupled with
MS:MS_COMMENTS high-performance liquid chromatography system (HPLC, Dionex Ultimate 3000 RS,
MS:MS_COMMENTS Thermo Scientific) as described previously (Creek et al. 2016). Samples within
MS:MS_COMMENTS the LC-MS batch were sorted according to blocks of replicates and randomized. To
MS:MS_COMMENTS facilitate metabolite identification, approximately 350 authentic metabolite
MS:MS_COMMENTS standards were analysed prior to the LC-MS batch and their peaks and retention
MS:MS_COMMENTS time manually checked using the MZmine software. Pooled biological quality
MS:MS_COMMENTS control samples and extraction solvent blanks were analysed periodically
MS:MS_COMMENTS throughout the batch to monitor LC-MS signal reproducibility and aid downstream
MS:MS_COMMENTS metabolite identification procedures. Raw LC-MS metabolomics data were analysed
MS:MS_COMMENTS using the open source software, IDEOM
MS:MS_COMMENTS (http://mzmatch.sourceforge.net/ideom.php). Briefly, the IDEOM workflow uses
MS:MS_COMMENTS msconvert to convert raw files to mzXML format, XCMS (Centwave) to pick LC-MS
MS:MS_COMMENTS peak signals and MZmatch for alignment and annotation of related metabolite
MS:MS_COMMENTS peaks. Default IDEOM parameters were used to eliminate unwanted noise and
MS:MS_COMMENTS artefact peaks. Confident metabolite identification was made by matching
MS:MS_COMMENTS accurate masses to retention time of the ~350 authentic standards. When these
MS:MS_COMMENTS authentic standards were unavailable, putative metabolite identification used
MS:MS_COMMENTS accurate mass and predicted retention times. Metabolite abundance was
MS:MS_COMMENTS represented by LC-MS peak height.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak height
MS_METABOLITE_DATA_START
Samples ATV_1 ATV_2 ATV_3 ATV_4 C25_1 C25_2 C25_3 C25_4 DMSO_1 DMSO_2 DMSO_3 DMSO_4 PS027_1 PS027_2 PS027_3 PS027_4 C25_0HR_1 C25_0HR_2 C25_0HR_3 C25_0HR_4
Factors Sample source:iRBC | Treatment:Atovaquone Sample source:iRBC | Treatment:Atovaquone Sample source:iRBC | Treatment:Atovaquone Sample source:iRBC | Treatment:Atovaquone Sample source:iRBC | Treatment:C25 Sample source:iRBC | Treatment:C25 Sample source:iRBC | Treatment:C25 Sample source:iRBC | Treatment:C25 Sample source:iRBC | Treatment:DMSO Sample source:iRBC | Treatment:DMSO Sample source:iRBC | Treatment:DMSO Sample source:iRBC | Treatment:DMSO Sample source:iRBC | Treatment:PS027 Sample source:iRBC | Treatment:PS027 Sample source:iRBC | Treatment:PS027 Sample source:iRBC | Treatment:PS027 Sample source:iRBC | Treatment:C25_0HR_control Sample source:iRBC | Treatment:C25_0HR_control Sample source:iRBC | Treatment:C25_0HR_control Sample source:iRBC | Treatment:C25_0HR_control
Atovaquone 8258491.5 22100000 4747705 3466317.75 0 0 318982.5 0 0 0 0 0 0 0 0 0 0 0 0 0
Blighinone 127258.5156 95715 93974.30469 110933.7266 77557.89063 58125.44531 28569.15625 35425.5625 0 0 0 0 0 0 0 0 26739.03125 29142.13477 0 0
Heterophynone 257671.25 222525.3438 208924.1875 216575.4219 201734.0625 146045.3125 77781.76563 85065.96875 35705.12109 41940.73047 0 0 45030.83203 38394.62109 0 0 67087.28906 68133.71875 0 0
N-Decanoylglycine 179166.3438 277516.0313 253106.3438 266154.2188 310922.9063 149921.4844 1438465 345926.4375 122075.3359 247602.7188 136569.0469 322984.1563 149429.9219 185008.1563 160743.4375 267123.9688 239380.7969 440637.8438 293750.9688 416358.9688
"2-Deoxy-2,3-dehydro-N-acetylneuraminic acid" 109506.7734 53399.5 36691.625 54762.64453 49947.24219 62597.07813 52576.22656 40056.84375 39495.75781 55914.41406 0 0 39900.07813 80571.6875 47559.30078 0 56837.1875 71456.55469 53839.40234 34330.17578
N-Nonanoylglycine 168231.8125 284316.1875 235342.5313 377544.3438 434793.9063 101161.7656 1262078.5 299893.1563 204683.9531 221010.7969 197378.8594 384415.875 179230.4531 207043.0625 204352.1094 364152.125 335505.9063 398330.2188 276463.25 556756.6875
"3,4,5-trihydroxy-6-{[3-(hydroxymethyl)-1-oxo-1H-isochromen-7-yl]oxy}oxane-2-carboxylic acid" 0 217053.9531 106271.3047 260478.5781 183572.2031 208968.6563 120579.2734 183726.9063 69008.625 151303.3125 69670.95313 135979.4375 76038.8125 0 60758.52344 103117.2578 85939.02344 103496 73117.85156 70602.39844
malyl alpha-D-glucosaminide 3610560.75 0 0 31589.90625 38031.42188 46940.98047 29984.61914 26419.79102 33751.65234 59515.26953 0 0 32524.02148 699880.5625 0 26303.53906 157203.6406 161967.1719 61780.89844 60459.34375
"GDP-3,6-dideoxy-D-galactose" 0 82040.42969 59805.64453 103019.8203 53623.71094 68927.08594 69694.25 65909.25781 0 56961.86328 70664.88281 53906.80469 0 69063.57813 60566.22266 59365.20313 55307.8125 91418.875 60678.39453 60890.10547
alpha-Irone 303892.7188 826842.375 592122.9375 652658.6875 695746.125 1089932.375 1213306.125 563354.875 464349.8438 788636.3125 743655.5625 524645.3125 468434.0938 798919.875 812766.3125 397610.125 1638243.25 1705749.625 855485.875 697802.8125
2-isocapryloyl-hydroxymethyl-gamma-butyrolactone 142677.75 216398.1094 407777.0313 423994.6563 308888.5 216941.7813 682350.75 398549.7813 190395.3438 288571.1875 212478.625 498998.7188 174209.3281 194829.75 228555.3594 548201.375 342608.5 412625.5 192782.4844 695334.125
(acetamidomethyl)phosphonate 52158.58594 115202.4609 102830.7188 121217.0313 127766.5 101162.2891 77364.97656 94044.44531 84659.8125 87401.15625 58713.94922 70142.875 69193.875 82215.80469 75135.26563 72764.03125 70923.10938 81570.84375 56508.13672 41874.01953
Glutamate methylester 59293.24219 87310.85938 64355.63281 65277.20313 86711.0625 110761.3828 76721.10156 65240.96094 58369.08594 85583.42188 62949.54297 53991.08594 72114.53125 87684.24219 73804.36719 59829.70703 70512.55469 78960.53906 85965.20313 62928.82031
"(1R,3S,4S,6R)-6,9-Dihydroxyfenchone 6-O-b-D-glucoside" 245532.0625 228191.3594 199300.7031 197505.0469 229673.1875 204403.1719 223215.0625 333065.875 254188.4531 175282.2813 137870.5156 213786.6875 163234.7813 152197.9375 163883.7969 204745.6875 230622.8125 180576.4844 213922.0313 256249.0625
Ethylene brassylate 90279.54688 146379.7344 136204.5469 175425 177800.9063 139334.875 143291.6563 134669.4844 118618.3594 108946.5781 125031.8047 121138.6875 131929.4219 161019.5625 167575.9219 150087.5625 209566.7031 151599.4531 162937.1563 130681.7656
9-Hydroxygeraniol 115216.25 85423.78125 76728.79688 97259.58594 101692.3984 105000.3984 128487.4922 171245.5781 80317.90625 109509.9297 95074.11719 119582.5234 98326.8125 75516.96094 83900.03906 77043.39844 109168.7422 91010.28906 137176.4063 115546.1641
Corchoionol C 9-glucoside 171094.2813 158976.3438 204257.375 174419.25 152547.8906 186309.5625 181127.625 141727.3125 123672.1172 162039.5156 142921.9063 110968.8672 140141.2344 153985.5 144741.9531 160638.25 181511.9219 151297.25 157304.8281 175016.2969
Garcinia lactone dibutyl ester 163587.1406 164253.7344 162341.875 153298.3125 180629.8125 190488.5625 158461.0469 157085.1406 153485.4688 140597.9688 113590.7188 155055.0469 193877.1094 149652.4219 137545.1094 179856.7031 131962.1563 162200.2031 191613.3125 149642.4844
Nonate 136290.6563 158318.8281 186480.4688 138101.4219 147555.5313 176807 187417.0156 196908.4375 130541.2891 150231.6563 165467.0938 139443.8906 137950.5781 141227.375 166423.7813 141343.2031 129796.8125 189831.4219 206998.3594 235739.1563
Inositol cyclic phosphate 138289.0781 316891.9688 324720.875 267565.0625 279538.0625 401400.625 300020.6563 220327.6719 192069.1719 303971.75 301346.25 206470.8125 185667.5313 328095.0938 292009.5625 234061.3438 254866.5469 316638.25 326165.2813 216901.5313
sulfoglutathione 152131.1563 49915.21484 141408.6094 86927.26563 97219.28125 109382.6563 126538.1328 96993.29688 99382.79688 76259.89063 100694.6719 86020.45313 63879.58984 127209.9531 97858.16406 80579.14063 184574.6406 119462.8828 115552.1875 91166.82031
Monoethylhexyl phthalic acid 274027.2813 243362.8438 223931.8125 285764.5625 313873.0625 285595.25 340023.9063 289535.375 215734.5 202504.6563 253517.8281 371095.0938 229400.4063 253682.6875 216918.1563 257745.1406 419063 310045.6875 286969.25 383903.75
"2,6-Dimethoxyphenol" 163877.875 188323.125 143325.3281 208528.6563 157791.9531 188575.1094 241372.3281 191696.2344 183952.9844 154968.1094 153738.5 170960.8594 155991.7813 158229.6563 167830.4531 172015.3906 157771.7656 224968.2656 175175.8906 175859.4375
"(3S,5R,6S,9x)-7-Megastigmene-3,6,9-triol 9-glucoside" 238254.9844 255340.8438 274186.4063 261649.2031 287062.0938 283471.9688 279538.0313 292872.75 265647.5938 281718.25 247683.5938 178104.4844 245282.5938 233627.6875 229484.3281 270226.0938 252901.9219 281816.125 279067.4063 284290.7813
Picolinic acid 74150.67969 135487.1719 153018.1094 85168.27344 132920.4688 172948.7031 141111.9375 83094.60156 132907.5313 119212.8906 114346.0078 85586.10938 108121.0547 158932.5938 118913.5625 77779.11719 129819.2656 144221.0469 111797.5078 71246.21875
Jasmolone glucoside 108293.5156 159138.6563 142080.4844 178970.8281 150041.3438 271997.6563 169136.0781 156615.4219 145061.9844 186770.5469 136731.0469 171833.2656 122375.4609 124796.7656 145844.7031 162929.7969 170698.0313 215088.2813 163692.5313 182320.4063
"2,7-Anhydro-alpha-N-acetylneuraminic acid" 109506.7734 59269.71484 44686.00391 54762.64453 66278.21875 92201.03906 58321.74609 40056.84375 42117.67969 82318.67188 50675.03906 46796.91406 53393.43359 80571.6875 53317.77344 34442.49609 95429.5 136658.125 100728.6094 88036.92969
1(2H)-Isoquinolinone 345874.1875 157958.3906 207193.2813 163660.6094 110873.9609 217350.6563 210949.8906 190634.8594 88743.125 180082.4375 191714.75 170076 92670.79688 265278.4375 169698.875 168117.0938 174204.3281 230653.7813 314385.75 315573.75
Furfural diethyl acetal 293758.25 330143.5 330218.7188 383471.5313 378121.0625 354263.9688 380983.7188 351194.3125 342869.0625 319555.4688 291090.9688 316694.9375 294436.5 351673.8438 300431.4688 345818.0938 309134 351458.4688 354013.4063 346773.75
A-Ketoglutaric acid oxime 49833.4375 60271.60938 62785.00391 62504.66797 57319.23438 59645.77344 61214.78516 61167.17578 45079.625 45908.48438 64836.99219 52030.60547 41104.61719 52174.21484 35070.49219 49819.87109 41844.03516 52471.34375 68868.60156 50540.78125
Glycerol tributanoate 295385.625 399720.9063 291472.8438 356877.8125 311895.8438 313187.4688 328986 383926.2813 274704.5938 326734.5938 291233.3438 285673.8438 327757.7813 340460.1563 350955.8125 326117.75 339695.3125 335154.8438 403444 374034.8438
Prenyl glucoside 256359.7969 297880.9063 262244.4375 421994.0938 335592.0313 247724.2188 376353 309462.9063 209751.2344 260025.2188 228279.3125 435194.2813 198934.0313 305822.7188 267051.2813 345806.1875 257891.0469 247873.0781 247590.6563 316162.0625
"Glucosyl 10x)-10,11-dihydroxy-2,6-farnesadienoate" 324332.4063 327477.8125 257676.0781 354620.6563 362563.1563 333757.2813 349702.2813 339410.8438 295968.8438 345091.1875 312373.5313 284357 287312.4063 356058.8125 322135.4063 326411.875 356086.9375 377695.0313 400077.7188 381565.2188
Triethyl citrate 70317.72656 76509.96875 85521.35938 132254.75 62532.35547 111154.0938 150395.1719 114913.7656 80088.50781 93141.67969 96600 129581.4531 74538.54688 124554.7578 86354.94531 116168.9688 92219.49219 85771.375 194770.0625 87059.98438
ascr#7 606680.125 716599.25 629618.75 685179.375 646991.25 695357.6875 670276.4375 715362.1875 589807.375 620184.3125 611832.625 662513.125 716516.375 586400.5 713859.0625 665606.3125 703154.625 731225.875 743097 633234.5625
bhas#18 244304.4531 291774.9375 241517.7188 296623.8438 342917.6875 363617.1563 294299.1875 301700 318669.4688 321521.125 283087.0313 263600.8438 269613.875 301663.7188 282562.7813 248571.4375 225788.0469 341875.7813 286665.9063 256620.8125
Ethyl 3-oxohexanoate 299456.6875 355309.0625 423172.9688 533339.875 401449.8438 333916 568536.9375 543198.3125 362153.2188 355913.8438 333745.2813 640153.8125 283707.625 441665.7188 384698.6875 444208.1563 806038.125 494553.25 421307.5313 643346.1875
Ethyl pyruvate 226017.7344 270734.0313 239365.0313 260730.0625 260473.3125 292794.5 374193.5313 295422.6563 307431.5 244712.1563 257614.2188 314524.4063 266327.125 243384.3438 269255.0625 283229.9688 283073.5625 297679.3125 321910.4688 295791.125
4-hydroxy-5-methyl-2-propyl-3(2H)-furanone 2243714.25 2652041 2243475.25 2986600.75 2787333.25 2547166 2420150.75 2971825.5 2272163.25 2571643.25 2461237 2577386.75 2533999.75 2464528 2599124 2754066.5 2608689 2608909.75 2793042 2934134
12-Hydroxy-13-O-D-glucuronoside-octadec-enoate 164275.0781 192525.3125 171893.0625 214102.5781 201589.3906 211757.6094 195498.7031 220228.2031 183648.4375 184747.7344 224500.3438 172504.875 217484.25 189389.4063 200922.375 224986.0781 237734.8438 223928.3438 213871.0313 236053.5938
trans-Carveol glucoside 208248.5 230890.0781 217577.0781 286437.3125 244518.4219 259368.4063 297505.4375 292859.75 275319.7813 236513.0781 225487.0625 275853.9063 233409.8906 247752.3594 256130.2188 248176.2344 264047.5 217805.7656 280198.3125 292506.7813
6-Epi-7-isocucurbic acid glucoside 420392.7813 388670.8125 420601.2813 435197.5938 463660.8438 406104 383175.875 397921.0313 365480.9375 345720.3438 399233.9688 431112.4063 429348.3438 438184.5 381462.2188 396813.2188 434877.1875 484983.125 489806.1563 447278.1563
potassium dihydrogen phosphate 823272.625 906378.75 847444.4375 552653.0625 918933 948583.5625 906650.9375 644713.9375 1043608.188 532067.75 1047195.313 571326.5 1071960.125 895425.25 1181514.125 763066.4375 922172.25 1103286.875 781171.4375 583287.3125
Carboxymethyloxysuccinate 183163.7031 160467.2969 164593.7188 137805.4219 184004.9063 165249.1094 136035.6563 136212.9688 192830.5781 138781.6875 115975.7031 136918.4063 152723.7188 148008.8438 137681.3594 160126.0781 140234.2656 132493.7656 142780.1406 156761.3125
"2,6-Dimethoxy-4-propylphenol" 242601.1094 226363.2656 256596.8438 240130.6406 300621.4688 274165.0625 246894.4688 245476.8125 197458.3125 265141.125 240013.7188 303440.0938 236060.125 203690.1719 248163.7031 233050.1875 257509.625 297248.9063 262968.7188 313212.2813
"glucose-2,3-diisovaleroyl-4-isobutyrate" 212446.7656 199718.0781 174148.4063 202288.125 252140.75 218025.9375 189519.4063 264320.9063 202965.5625 237855.0313 222141.6563 211815.4375 190819.8906 208326.9531 179402.2031 232614.4063 189783.7969 244793.7969 260100.7188 190253.5625
"5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one" 127447.5234 151658.7969 171667.4063 179507.9063 140576.2656 161968.5 179387.4531 161880.5156 123773.3672 154841.2188 173501.8594 162028.3281 136599.3125 159399.4688 155334.0625 165553.7344 154841.3281 145405.0469 173228.2813 216430.8594
"trans-p-Menthane-1,7,8-triol 8-glucoside" 67636.55469 126026.9844 157509.1094 143260.9844 122390.8438 196412.625 163437.3125 158280.2969 108140.5781 193777.1875 156962.0313 152572.9844 100758.5469 140431.2031 189585.6094 150734.0625 133651.3125 116557.5781 147654.625 101013.7266
Secobarbital 2117289.5 2121433.25 2201437 2104618 2022901.25 1877161.875 2044314.375 2095238.25 1969473.125 1842807.5 1862130.875 2024311.375 2086455.75 1998899.875 1945208.125 2028381.25 2084256.25 1764272.875 1881935.25 2342644
3-propylphosphoenolpyruvate 271989.6875 118451.9219 101117.8203 92746.52344 204207.4531 122721.375 98111.29688 110944.1719 208397.2969 101345.4844 103660.0703 100044.8672 176470.7813 132202.2969 118656.0703 110370.125 170339.25 179448.8281 123748.4219 100982.9453
Cyclic ADP-ribose 1571256.375 3235436.25 3442586.75 2574505.25 2908696.75 3734079.5 2525291.5 1881937.625 2442982.5 3461789 2673439 2012802 2236083.5 3135999.25 2572508.75 1739263.5 2592406.25 3135339.5 2571900.25 1777867.125
1-O-dodecanoyl-D-glucopyranoside 158380.0313 129126.6172 127500.8125 147520.3438 134844.5625 136048.6563 152329.8438 138767.5313 125152.3047 136398.0156 132470.0469 147102.1719 129744.4688 143298.125 146006.1406 142836.3125 140046.7656 160026.7188 193367.5938 158879.9688
1-thio-beta-D-glucose 0 71608.20313 78699.67188 0 40152.81641 53422.55859 74619.48438 0 0 67668.47656 57096.99219 37415.31641 0 54556.16797 78503.95313 0 80319.96875 90410.67188 138574.1406 49920.22656
Drotaverine 242041.3281 364612.9375 188213.4531 353566.7188 269861.9063 196729.4219 188637.4219 240060.7188 200481.25 236287.5938 194173.0469 233195.25 314217.9063 369694.5313 186456.3125 501580.2188 216203.2656 324573.9375 225952.0469 315927.9688
monate A 215495.0781 262192.8125 262939.4063 288013.8125 269079.7188 326284.875 269569.5313 298050.3438 264109.75 292270.7813 315811.2813 251684.4688 267040.4375 250834.4844 268764.1563 263100.875 289934.0938 308137.125 252551.5469 285565.125
selenium dioxide 1988316.875 1647193.75 1981517.375 1215283.125 1781967.25 1851116.375 1777589.125 1297793.5 2102928.25 1357284.125 1727948.125 1298578.375 1901907.375 1849767.25 1905975.625 1433617.125 1914804.5 1753897.5 1595299.875 1151163.625
cis-4-Hydroxycyclohexylacetic acid 187966.9219 154250.6719 209115.5156 473630.25 205215.6094 208732.6875 376514.5625 233943.1563 136544.25 252814.6563 294691.9688 316924.9688 179097.7969 171144.125 183147.5625 319935.2188 664923 190981.4688 324543.1563 187657.3281
Pipercyclobutanamide A 318916.9688 449964.1875 549708.5 459962.9063 323324.3438 474622.0938 555440.9375 498328.6563 244821.375 530242.25 478366.1563 558489.875 190880.2188 495670.1563 524856.9375 533028.0625 452331.4375 393903.7188 438989.5625 566188.6875
Neryl glucoside 205309.75 239227.9531 225688 253151.8281 206037.7031 216217.7813 283254.7813 316879.0313 243929.9531 272519.0625 214599.8281 272273.8125 215209.375 210114.9375 216064.4375 333914.875 268798.625 315921.75 319112.375 255836.8438
glycerophosphoserine 31760.93164 59265.05859 96194.17969 92709.11719 49346.35156 69426.64844 110249.25 88104.77344 47547.19922 80316.6875 114324.7813 70737.05469 40169.23828 59750.79688 95700.02344 65427.26953 84218.76563 107190.1563 146105.8125 97564.17969
Beta-Glycerophosphoric acid 95382.03125 198077.2188 188526.4531 154570.7344 240856.875 270351.9375 280501.4063 195667.1094 206194.4531 310016.0625 261104.8125 197136.0938 193037.7344 281526.2188 238834.125 208278.7344 285245.0938 305600.3438 453074.2813 248485.0781
2-Phenylethyl beta-D-glucopyranoside 107188.0391 93864.28125 98132.96875 114902.3359 109193.8984 131671.5469 118468.5703 104755.8828 110679.4844 92727.78906 126266.4219 129503.7891 118516.5781 91988.60938 132106.5938 105044.3594 124763.9453 114033.2188 120707.8828 114972.4766
Cysteinosuccinic acid 30335.2793 66481.74219 76031.28125 64897.83594 50822.59766 70760.63281 58079.07031 50160.36719 44290.41016 72608.27344 61829.28125 49113.46094 41742.84766 59919.73828 61749.99609 43032.96484 57730.90625 86845.32813 100964.5391 66789.21094
Hydroxypropanedioic acid 148317.4375 143153.7969 138480.5781 130081.5859 140750.4375 143346.7969 160222.8594 123334.6484 140534.6094 141221.1563 154321.4063 130238.5781 147110.5469 132677 145469.1094 149824.7656 150277.6406 148739.0781 142055.4688 139983.7813
"2,5-Didehydro-D-gluconate" 413571.4688 352263.2813 422856.7813 0 348665.7813 363671.2188 409459.5 328153.3125 345265.8438 351239.7188 382851.125 369169.9063 338515.25 422425.375 371391.8125 363972.4688 354134.8438 352724.1563 367473.2188 346627.8438
"2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid" 79679.25781 83190.1875 114901.1953 143190.4688 103083.7344 148624.6875 153513.4688 106354.3359 108022.1406 121320.0078 138398.1875 147122.4531 92305.52344 135841.6094 91113.91406 119950.1172 117578.6484 85936.27344 249638.6406 87220.32813
"Polyethylene, oxidized" 329015.375 318387.7188 302449.0938 391263.0625 420217.375 373963.75 359560.625 381503.6875 440567.0938 322763.3125 369861.5625 412547.4375 372905.4688 500981.5625 354235.375 380550.1875 468269.1875 371735.3438 395769.375 440033.875
2-(sulfooxy)acetic acid 122139.6875 127173.4297 144964.5 151926.6094 120310.4063 139377.3906 135850.7656 126519.1953 118589.8594 120565.3984 136667.625 150015.6875 109737.0781 142344.9844 119675.7969 129336.2969 262574.5625 107192.375 135642.5469 115715.7969
"5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate" 484147.3438 808900.5625 619610.0625 1351241 876960.4375 762535 1165420.875 771707.875 459640.125 1027499.875 767525.1875 1352228.75 842452.875 926831.8125 643622.875 955061.125 689476.875 777941.6875 951078.625 1466033
Phytuberin 6639674.5 10000000 8032283 12800000 11500000 11000000 11700000 9061506 7437114 9695745 10900000 15700000 10900000 8655778 8332672 12000000 7221425 8813671 14700000 15900000
aurothioglucose 62678.99219 226267.9688 228443.2969 390090.2813 169203.7031 261710.6094 152694.3125 313613.75 146109.0313 306636.7188 108937.9922 346059.0313 155375.25 108966.3203 66783.07031 151628.0313 119574.3984 178679.2188 153305.2344 285570.5625
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 138124.375 172141.0938 206625.0469 177533.6563 179311.2969 180624.8125 228654.6563 187776.3594 180568.9844 192573.6563 196835.0781 221559.8281 153979.2969 183195.5625 204260.6406 205553.2031 221879.8281 175213.4531 266744.7188 155684.0156
Diethyl oxalpropionate 195526.1094 212066.5313 194143.1719 335260.9688 220736.2344 159918.1094 191653.9063 209304.1406 188018.9063 206961.4219 166985.2031 237610.2344 156076.3438 201694.6094 158615.9531 208359.4531 395720.5625 202404.3438 212065.1875 256509.9219
Norepinephrine sulfate 75092.96094 77934.46875 98257.66406 60165.55078 49627.91016 77767.57031 84905.45313 43878.91406 78489.25 84547.10938 53379.99609 46569.59375 48781.35156 94600.75781 46920.75391 30605.31641 64432.02344 65963.34375 32054.5957 0
1-(beta-D-Glucopyranosyloxy)-3-octanone 199079.7656 192711.1875 255977.5938 263931.875 184509.5625 216425.5313 336514.3438 220413.6406 223894.4375 234098.25 252442.7813 273202.2813 210410.0781 249824.2656 340670.6563 253501.5938 235728.25 217591.6094 281372.8125 142633.5625
a polyisoprenyl-major wall teichoic acid (B. subtilis 168) 45881.87891 65126.56641 50559.99609 45099.74219 57922.91797 78196.61719 39846.9375 33592.14453 63326.46094 69207.11719 49733.27734 34097.35547 44411.12109 60126.38281 42504.95703 32395.90039 27564.87695 48024.78516 35573.07422 28129.21875
arabidopate 130728.6563 132755.2813 149846.6563 127814.5859 133891.8438 126572.0625 148298.3906 132817.6406 147654.9375 138233.0781 123880.5547 150492.9844 137163.5781 145331.9063 132686.1875 136983.1094 137582.2969 130455.0938 132223.2813 125407.2734
dhas#18 376897.5 357274.4375 314443.25 418090.625 369730.875 422598.4063 322780.6875 330846.3125 368849.8125 408908.9063 343936.625 374228.2813 375051.5938 315271.2813 462506.6875 339707.4375 404162.8125 428424.3125 387647.25 346728.5313
bhas#10 91839.17969 105102.9141 189287.125 134288.3125 105065.8594 130119.9219 137119.8594 138613.3438 133728.75 132509.4844 106395.25 160450.5469 122159.75 161068.7031 150668.5156 137845.4844 105599.7891 100644.5625 130756.7188 99769.36719
3-sulfopropanoate 781583.375 584161.0625 601676.4375 829017.5625 656279.625 542923.75 595149.1875 433515.75 686876.0625 551428.0625 448773.4688 661334.3125 478587.5938 703255.875 464325.0625 426371.875 656325.6875 611379.75 701486.75 397034.2188
aldehydo-octose 8-phosphate 52513.03906 88230.19531 69771.53125 58396.07031 58591.60547 96055.625 68319.14844 54392.03516 77446.90625 101810.5547 56786.57031 56681.90625 72551.26563 98277.69531 70933.63281 55492.39063 126728.7656 116177.4219 67419.57813 58624.28516
2-methyl-3-(sulfooxy)propanoic acid 78938.80469 70082.875 64748.21094 96347.125 83520.35156 74111.45313 89063.72656 53194.76563 88511.58594 88313.50781 56177.91016 84803.70313 62822 96073.19531 54515.19141 54963.14453 126243.2891 60755.46484 61804.70313 62282.39453
ascr#10 98135.89844 104868.6484 90833.76563 92416.23438 117307.9375 125475.2422 110454.3125 106031.5703 122485.0547 103320.5469 124977.9219 136095.9531 129112.8438 113771.5781 116013.9609 133591.5156 125917.4453 139325.7031 110309.375 118906.4141
2-Octenedioic acid 282169.3125 357255.375 286489.9688 529783.3125 269358.9375 306485.7188 462113.8438 347998.5313 197249.6406 371084.4688 363928.7188 539270.875 308550.7813 333403.1563 224642.8906 426055 341538.0938 306583.3125 395859.7813 524590.5
3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 1040155 244910.4219 341420.8438 353181.1875 167222.1563 346316 318939.4688 271330.4063 157262.8906 345101.375 343541.5 326237.4063 183061.2656 627356 294183.1563 325049 322763.1875 440214.5938 654179.8125 548938.0625
2-Hydroxydecanedioic acid 160492.3125 172985.2188 280981.2188 225291.3906 147081.2813 195401.2969 227529.5938 255341.8281 179461.0625 202505.3906 268037.75 229301.8594 170167.1563 273021.8125 282219.625 205606.1563 184623.5469 142931.4531 225702.1094 165173.3906
"Polypropylene glycol (m w 1,200-3,000)" 1968136.5 2539225 2763549.75 4160215.25 2262276 1520390.5 2813598.5 2378041.5 1161652.5 3528415.75 2339422.5 2541086 2804437.75 7773308 3465880.5 3369020 2599659.75 3115820.25 2306489.25 2196969.25
Gamma-Butyrolactone 134731.5938 175722.4063 167465.6406 173391.875 178835.9688 176590.0156 185007.2969 176606.4375 196599.3125 176890.7656 208807.3125 186062.0625 151748.8594 172961.4219 182219.5313 147020.1406 171976.7656 197856.8594 178712.5 153675.9844
ascr#11 109128.4609 180820.0313 207870.2969 299281.7813 152869.5625 256759.2813 332966.7188 175196.4688 166406.2031 273109.1563 232442.0313 318804.9688 152413.5469 213785 239707.4375 247345.0781 178401.8125 177132.1094 293938.875 153214.3438
"1,2-dibutyrin" 191092.2031 237999.1406 192861.1406 295069.7188 222656.5938 206399.3125 226491.7969 230675.4688 317412.0625 201530.0625 218373.3906 225015.7188 220854.3125 200005.8438 175979.8281 235771.8438 247888.4531 211044.6875 183402.2188 252397.8438
10-Hydroxy-8-nor-2-fenchanone glucoside 308596.0625 364674.7813 262383.1563 408831 296314.0313 358732.375 401068.3438 369876.125 304019.9688 390600.5938 399578.4063 458104.4063 327427.5 364396.8438 437676.375 413586.375 473046.0313 285290.4063 433484.25 265971.0938
DGCC(40:10) 2160372.75 3567748.25 3836006.5 3034372.25 2937061.5 3293275 3617307.75 2737933.25 3131715.25 3904116.75 3633411.75 3054475.75 3141218.75 3445164.25 3465431 3257882.75 2785528.25 3112636 3176704 2263764.5
6-formylpterin 247693.125 89045.14063 198564.8438 106058.9297 89208.875 89944.90625 111850.0781 82744.78125 83229.27344 131779.7188 108039.8359 84836.9375 91289.875 145955.1563 93591.25781 86580.73438 87533.9375 89888.69531 94627.55469 90720.26563
Sulfobutanedioic acid 133869.7031 139322.5625 137504.7656 131847.3438 125123.4297 120542.0547 164908.7344 103907.2656 136498.3906 118546.9219 138517.4531 171541.8125 110805.3672 138845.9375 131477.2813 118633.3359 151881.8594 127565.5469 168180.8438 115374.1875
Heptopyranosides 621091.5 729563.0625 642722.3125 662976.4375 608253.25 553236.8125 606710.875 672558.1875 790070.6875 569429.1875 504834.8438 818271.5625 560476 822546.875 589298.25 686903.9375 621671.0625 652284.8125 683269.25 778531.6875
Trifluoroacetic acid 8945226 9253614 10100000 11000000 3350378.5 10600000 11300000 11300000 8392673 9271727 11800000 10900000 8752172 11700000 11600000 10800000 9513610 5848420 11100000 3426887.5
Diethyl tartrate 162493.375 107979.6719 179925.25 151780.5 108026.7109 122504.7266 146333.7188 141972.5156 124740.6094 153015.0313 145647.7969 160123.0938 125246.8359 170101.5781 109415.2422 117977.5469 128324.3203 110325.1172 117173.8984 127071.4141
"7,8-diketopelargonate" 497998.9688 594801.25 756688.6875 835084.625 535074.5 748666.0625 893027.625 707593.3125 643524 788956.875 899408.0625 927101.6875 382025.5 787327.5 835248.8125 917586.5 721307.875 538071.6875 962447 491863.5938
4-bromodiphenyl ether 116375.8516 114707.1875 143046.3281 123436.3672 104315.75 99779.96875 120118.3594 101986.25 125539 123770.4375 121973.5938 111613.8203 99001.53125 125390.5234 122449.9453 113122.6641 143502.2656 96019.86719 97503.59375 105114.0547
1-(sn-Glycero-3-phospho)-myo-inositol 88166.53125 199644.5313 192181.5313 200477.5156 116777.8438 160325.0938 194661.5625 144698.75 138804.4375 190528.8438 206032.8125 163882.625 104983.6641 132173.9688 244742.5625 146783.8281 83489.5625 109998.9766 138031.4219 92106.58594
Orotidine 32191.7168 52083.41016 61778.23828 38066.88672 65497.33594 90659.04688 82104.35156 52352.92969 75859.73438 113992.0469 80023.35156 62835.73047 99707.17188 118810.4219 98053.88281 54533.92578 72668.63281 89070.6875 110841.5078 68411.77344
glas#24 731654.375 701442.125 753227.5625 602093.6875 658656.6875 633137.1875 508159.25 607953.875 774187.5 624946.8125 759968.5 599692 593523.9375 643463.125 632248.9375 685133.8125 695765.8125 717074.75 613281.5625 591711.5625
"cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)" 779789.875 931778.75 1452293.25 1110651.125 865307.9375 971778.0625 1391377.75 1095259.375 1170491.125 1168739.625 1459026.25 1213784.125 975126.1875 1188615.375 1347674.625 1102200 1001546.25 1174600.625 1318291 1139385.625
N-Heptanoylglycine 120044.0156 101235.7734 100330.5 173684.7813 112613.5703 102764.125 125314.75 101625.8906 179523.375 103331.8359 104288.3594 127681.5547 142447.2969 98369.3125 104717.4766 127570.7109 143521.7188 164160.25 110288.8281 160126.9375
2-O-Sulfolactate 131669.2031 137134.0313 159980.9375 138637.6406 116371.2344 106517.5313 160773.2188 116971.4141 129991.3828 123259.9375 115583.9063 215535.7344 117455.75 138533.125 113856.3203 144186.8438 220501.6094 135706.9375 139643.0625 123455.8906
creatinine phosphate 85681.82031 101715.8672 47453.4375 66889.42188 42032.62109 67140.14844 76846.11719 56221.30469 43514.27734 65464.24609 87897.70313 87063.71875 53712.86719 73791.99219 80022.76563 69801.11719 74143.21875 148563.0313 125480.7031 92971.41406
P-DPD 107451.5 218945.3125 193056.8438 167056.3594 172119.7188 229247.6094 191686.9375 137918.5938 221974.1406 283792.7813 197967.5313 160198.4688 160730.3594 257162.7344 170966.4688 128842.9297 192617.5625 211456.625 178169.3125 122084.8984
N4-acetyl-N4-hydroxy-1-aminopropane 100272.7422 88434.29688 422272.1563 188541.7344 66801.29688 111662.3594 274203.7813 149881.9844 62886.23828 141855.1094 345822.1875 162157.8438 54238.76953 112478.8594 272903.5625 146666.7656 71662.89063 100440.9063 322506.9063 97402.83594
Daumone 341402.5625 309486.9375 414739.0625 374544.7813 346689.7188 307397.3438 318764.6563 320384.2188 488300.1875 348886.0625 306316.7813 389274.5 354348.6875 348468.0938 373942.5625 305263.8438 268618.9063 292185.125 281514.1563 294094.125
N-Undecylbenzenesulfonic acid 1398871.5 4138459.25 1288617.375 2014576.25 953161.375 945239.375 1472921.875 1686082.375 1417847.625 894401.8125 912397.1875 2794906.75 865300.125 1012233.25 1200001.375 1718731.5 1505443.875 1601880.25 1343022.375 1000197.688
2-Dodecylbenzenesulfonic acid 1056131 3048280.75 1005248.188 1698828.5 798979.3125 865332.5625 1336280.625 1479142 1234444.125 804827.4375 810793.5 2514166.25 798803.875 801508.5625 1076651 1321128.5 1289895.875 1556686.125 1301052 960682.625
4-Hydroxyhexan-3-one 289996.7813 289138.9063 314193.9063 575545.375 245834.8594 488001.8125 469770.25 279140.4375 299513.5938 431372.875 513729.875 531983.625 356185.5625 323333.5 337384.5 543935.625 549988.9375 241734.5156 801255 251233.4688
3-methyl-4-(sulfooxy)but-2-enoic acid 197780.9688 73953.96094 171474.6094 107200.0156 170648.7813 122587.1484 168658.4531 83515.73438 186153.2969 235425.4688 81745.48438 154326.2188 139779.2188 202276.7188 78711.51563 56384.64844 332785.8125 231745.6875 153650.4531 63834.70313
"2-C-methyl-D-erythritol-2,4-cyclodiphosphate" 238739.0313 504826.3125 822561.75 592620.1875 445724.375 593817.625 773229.8125 513159.0313 550925.5 1032535.438 702881.375 520067.4375 582588.1875 887730.6875 855954.5 503852.0313 384529.4375 384954.1563 509202.5625 364728.4063
N-Acetylaspartylglutamic acid 19948.66211 32146.67578 35223.64453 27632.32813 27691.48047 27929.96484 31038.39844 26936.85547 29404.54688 35325.23438 35443.96094 37854.99219 28457.32617 46386.69531 29543.54883 0 39754.30078 44842.00391 32938.75391 26570.65625
4-Hydroxycyclohexylcarboxylic acid 117638.0234 178494.9688 220659.6875 314134.9688 127673.5938 179486.5313 159173.0313 172932.9531 163323.4844 174323.3906 265407.5313 176812.3594 151248.7188 194695.875 202178.875 197404.1406 332935.9688 161803.375 191511.2031 200227.2031
1-amino-2-phosphorylethylphosphonate 1090838.25 608950.5625 1105805 555465.625 631246.0625 716655.5 528478.0625 450694.5313 936243 959882.1875 528942.125 430469.7188 525733.375 910634.6875 403805.4688 319136.75 730559.25 596670.0625 411204.8125 338402.3125
glutathione sulfinate 281695.375 325283.6563 342656.7188 345211.375 348537.2188 399247.4688 361513.3125 287198.875 375856.9063 532451.4375 426443.0313 412870.9063 373677.9375 509275.2188 441013.9688 426943.5 401550 518852.375 576022.9375 383078.5313
N-(1-Deoxy-1-fructosyl)proline 389269.6563 44895.41406 50390.41016 36439.28906 40570.01953 59600.99609 41377.41797 0 41046.39453 50239.86719 45459.08203 41210.29297 31514.90234 165533.625 45220.10156 0 52290.29688 68573.41406 38646.21094 41978.48047
"5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" 147392.6094 81716.40625 147807.2188 112928.1641 97006.64063 110064.2734 98046.5 116394.7422 113560.7891 183611.1094 111542.8047 124166.2656 116527.0078 115902.6172 101100.7266 104699.5156 124063.7656 83375.82031 92837.71875 113345.6484
Monomethyl sulfate 89298.16406 140164.2813 105743.3203 117551.375 86343.88281 102315.6484 123501.9453 106329.375 80155.39063 91075.44531 86538.55469 277391.1875 82800.39844 131796.9844 103952.2109 99336.4375 166043.8906 129096.1484 100539.0625 104620.8125
a phenothiazine 400494.1563 106239.2188 102112.6719 79206.78906 46835.10547 78153.00781 84454.85938 44890.17578 56786.44531 145988.8906 74371.96094 66286.69531 47689.0625 220074.0938 86392.8125 51454.22266 104454.7266 114815.0313 112961.3672 86000.375
Beta-Citryl-L-glutamic acid 78863.03125 121285 330896.8125 153007.75 101334.6328 95496.60938 212048.3281 142622.8594 146417.4844 139431.1094 287646.0625 172875.5625 151999.3906 160193.9844 248845.5938 157854.5 124116.3047 105294.7266 169311.0156 132712.0156
Dimethyl adipate 132711.2969 100859.9531 132893.1094 278998.3125 93834.0625 87820.34375 92258.375 117591.1094 139666.625 102191.6328 157157.0156 133680.2813 95878.08594 91369.35938 87030.59375 127608.4922 371132.7188 135894.6719 137466.5313 123541.7734
"6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid" 1405489.75 61621.41016 0 102725.4609 104127.4531 102616.6641 0 72425.55469 82078.125 227038.8594 0 72669.09375 46731.00781 555756.625 0 0 221895.9375 271434 91010.60156 125518.2656
N-Acetyl-L-methionine 166498.5781 371523.0625 240427.6563 286301.8125 200786 522418.6563 493576.125 228014.625 274028.875 831994.3125 438964.4375 436156 289148.0938 921581.75 663919.1875 459918.3125 373367.0313 334318.7813 777950.25 293624.9375
2-(4-sulfophenyl)decane 531247.8125 1671564.5 574629.1875 800700.4375 410053.4688 386797.4688 500092.3438 718020.4375 520765.5625 403849.75 540694.4375 1316836.625 336881.375 431850.25 509321.0313 700451.25 548583 558997.4375 544783.1875 339163.8125
"3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one" 158614.3906 71454.70313 149495.9844 75667.30469 43877.76953 133507.0938 124827.3906 124272.0078 146416.6875 162014.5625 125060.2813 155757.8125 131832.0313 170554.8281 114726.4063 122743.4375 127904.3438 120983.7109 115053.9844 128607.0313
Sambutoxin 215735.2813 335419 478449.9375 464833.9063 202277.7656 242827.4844 315297.3125 368907.8125 300790.1875 354725.4375 489410.2188 441579.2813 297401.9375 400968.1563 583552.9375 417356.4688 212859.5938 260231.4219 352346.125 251340.0469
1-Deoxy-D-altro-heptulose 7-phosphate 0 87573.66406 88485.30469 74910.50781 53145.16016 60394.52734 96146.77344 89265.00781 78528.82813 126075.2344 117956.4844 104265.7344 63776.58203 99980.58594 89885.72656 84431.05469 69304.36719 51021.22656 65908.32813 34990.90234
2-Amino-3-(1-pyrazolyl)propanoic acid 442771.3125 195234.6563 238235.9531 172636.4531 91827.38281 151050.2969 168306.6875 120788.2188 130513.9688 302690.7813 179984.8438 159109.9063 107335.0391 312877.0938 167864.5156 136817.625 237006.7969 333155.9063 239450.5313 182801.1406
"2'',6''-Digalloyliriflophenone 3-C-glucoside" 138835.4375 76009.67969 166189.0938 107180.1797 97968.89063 134036.8125 118186.5859 83466.72656 185828.3438 227943.0625 120653.8125 106214.875 102518.8203 163692.3594 137631.1094 87373.45313 157443.0625 133228.3594 136682.7969 93805.625
"3,4-dihydroxy-5-{[-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid" 28213.61523 28007.52734 53024.51953 31593.9375 25343.60938 31608.69336 25889.47852 0 32188.31445 68050.78125 28551.05469 0 26390.21875 43757.375 22327.55078 0 29319.48828 26095.75781 0 0
Stipitatate 48023.71484 43888.32031 46677.25391 112485.5234 37558.77344 39249.75781 64355.8125 42694.82813 38294.79297 46547.66016 42907.18359 174583.1719 45505.77734 44648.90625 37137.99219 43697.74609 184535.0938 40312.875 64552.95313 47895.70313
dodecyl sulfate 1361970.875 2261802.75 988185.6875 1482896.625 854567.3125 971515.3125 1277839.75 984604.375 1291641.125 1117716.375 832140.0625 3582777.5 903368.1875 745781.6875 809556 923893.375 1358550.5 1336603.125 1270884 1072716.25
kifunensine 827428.125 1870999.125 1814862 1147449.75 931127.375 1211755 950057.875 668471.375 1464952.875 2989227 1054225.625 900657.4375 1115764.375 1842086.125 758932 640524.3125 984016.375 925450.1875 739130.5 505978.9375
4-Hydroxy-4-(3-pyridyl)-butanoic acid 137058.2656 136398.6875 151252.5938 169440.5469 131688.6563 120462.1016 104681.5781 0 81466.125 171624.0313 181227.7188 185975.2813 90446.03125 175356.2031 124497.9531 0 0 0 177209.0156 173416.4531
N-(4-oxoglutaryl)-L-cysteinylglycine 225556.9688 446837.4688 398161.0625 333642.625 216814.0625 295290.3438 253861.4219 197059.7344 496072.7813 532648.125 379388.4688 293253.375 332599.5313 395770.2188 295357.0938 230078.5156 282930.2813 365823.5313 265473.875 178801.2188
N-Amidino-L-glutamate 0 114641.5547 61792.41406 71495.3125 40513.3125 63574.48047 47871.33594 37377.46484 85012.98438 141886.0938 66825.30469 56483.64063 56452.32422 80576.98438 57576.37109 55040.78516 55419.16406 56395.5 34054.80469 0
Glycerophosphoglycerol 489112.8125 1238020.375 1630405 980995.875 437532.6563 614595.375 1143543.375 477953.875 864975.75 1637731.125 1651490.125 987508.1875 903473.125 1331665.625 1913459.875 952104.625 655596.6875 746807.3125 786570.5625 448785.9375
AMPA 0 62658.91797 135108.3125 87215.02344 34044.58203 0 56891.05859 59860.91406 66641.24219 85247.57031 92357.15625 103385.6719 33930.36719 70837.57031 59669.52734 77676.14844 113643.7734 130147.0391 90950.26563 81832.04688
N-Nitrosoproline 60917.41406 144701.1563 90860.375 97746.22656 50310.88672 66819.25781 39633.12891 0 93534.83594 172867.625 82022.84375 65695.5625 71119.53906 105319.6172 52469.66797 0 50933.86719 64014.12109 52873.35938 50949.55078
cyclo(glycyl-L-prolyl) 61711.18359 203608.3594 229245.5156 131781.0781 0 0 115377.9141 0 77994.32813 309905.7188 316348.0625 140393.1875 0 173174.7656 285830.75 152891.2031 0 56552.78516 75143.07031 0
Phaseolic acid 149539 159949.6406 168020.375 325998.75 0 0 0 0 190283.125 171820.625 179736.8906 381761.6563 129742.2813 177649.4688 206339.3438 224332.0313 205864.9375 126627.0078 218171.3594 0
Cephalosporin C 150445.8594 83210.28906 99301.03125 77510.77344 53567.67578 0 58329.57422 69865.58594 85779.8125 85228.5625 65299.12891 72811.85938 82945.59375 75622.19531 88939.92188 72159.42188 85551.57813 0 54400.78125 0
Tyrosine 6607986 1717087.5 1198646.375 934229.625 777038.1875 1611681.75 1247192.375 708668.5625 903938.0625 2286559.75 1275268 1023244.313 826738.5625 3911402 1447016 945306.4375 1762175.875 2193298 1975350.625 1284368
myo-Inositol 3-phosphate 179050.5625 393272.4688 298099.125 223123.8281 349443.4063 456919.4688 323126.1563 211753.9688 330278.375 585370.25 262440.3125 220508.5 323287.1563 477293.3125 324654.5938 174300.75 371040.8125 430791.5625 347332.25 218448.6719
6-Hydroxy-3-isopropenyl-heptanoate 105319.5547 94108.99219 100193.9688 236556.9375 133794.7656 86232.96094 147993.1719 122283.7031 82371.17969 122985 106393.7344 124145.4609 100782.6797 100637.7109 137097.4375 121584.3359 340567.4063 148911.8594 123209.1641 148398.5469
"8,13-Abietadien-18-oic acid" 338995.4063 1861750.5 1047147.25 649709.375 387732.3125 542667.9375 753151.1875 533038.375 469499 897708.8125 1012849.063 586170.5625 412540.9688 573914.6875 1040548.75 645880.5 674092.8125 868461.4375 622864.25 541499.125
PIPES 1089807.75 938826.0625 894609.9375 1099159.375 880736.875 882779.4375 837614.4375 1068006.375 871174.8125 1103112.25 979420.5 1116641.375 850398.375 896871.625 789235.4375 961954 888522.1875 860584.9375 997182.5 1049709.875
Phenolsulfonphthalein 32100000 7768343.5 6123912.5 4541701.5 6006750 8029462.5 5001421.5 3417740 6100357 10600000 6455110 4665137 5913722 21300000 5972006.5 3783003.5 9880032 12300000 6492289.5 5127404.5
2-Keto-glutaramic acid 113143.7188 118076.0469 104287.2969 90340.64063 115787.1563 193644.8594 154983.4219 142705.625 116105.0625 132528.5938 119244.0469 110798.75 138034.6563 236354.8125 116228.6016 131810.0156 170602.1875 166344.6406 237310.7188 249307.1094
N2-Acetyl-L-aminoadipate semialdehyde 133332.8438 136778.2656 182207.1563 190350.2344 175879.7188 217452.5781 195703.1406 209632.0156 128574.9375 142787.1406 177817.7969 190537.1719 153189.1875 177339.8906 145145.7813 167639.0156 165318.2344 168040.7813 251652.3906 130742.2656
2-Oxohept-3-enedioate 92227.75 192713.5156 204003.9375 271346.7813 194912.9688 0 345498.25 127189.3203 0 179820.6875 0 391924 172791.0156 158465.6875 152475.0781 241059.3906 176458.0938 232385.6094 125314.5313 173962.5
Hippuric acid 85386.16406 183628.875 233241.2969 199923.3906 170481.9844 255791.8438 239412.3125 195696.7344 173181.5938 193667.875 244363.2813 167830.9531 156499.2656 301976.1563 216365.4844 169353.3906 290708.0938 219522.0156 332204.4688 126003.7813
O-Acetylserine 1081903.75 2836806.5 2339238.25 1812398.125 1354563.625 2923134.5 1986093.125 1288747.375 1147540 2812083 1646187.875 1416678.375 1387123.25 3194045.75 1811563.625 1257561.75 1710429.125 1958859.375 2204961.25 1624288.125
Ketoleucine 142549.2656 177114.375 208839.0938 259435.8438 194730.375 218976.5781 282661.3125 241181.7656 190442.7813 231139.8594 246778.8906 217785.5781 204130.6094 267121.5625 227622.3281 203576.0313 422230.7813 229416.9063 300001.1875 293391
Aspartate-semialdehyde 96153.64844 127912.8438 122427.8359 100871.7188 104215.7656 159083.875 102675.3516 69252.01563 75984.21875 143701.7813 95211.125 97588.6875 103831.125 176073.25 88522.59375 76608.69531 85630.83594 102653.4844 142416.7031 97150.44531
2-Keto-6-acetamidocaproate 125198.8125 152871.0625 182207.1563 156590.5781 117989.625 145695.9375 200907.1875 172995.0313 141930.7656 126556.1875 204564.7813 136258.4219 133472.1094 177339.8906 153670.5781 157129.9531 165667.9688 148839.9063 151548.1094 136861.9688
Shikimic acid 154763.3281 136057.2813 191805.5625 214724.4375 162852.4531 139548 157528.1563 130452.5859 124054.3906 135167.6094 153948.3906 152485.2188 150007.0781 119977.9375 143600.2656 150328.5938 263962.6875 124686.25 113403.5156 136640.4531
Oxoadipic acid 97390.9375 122145.9141 81886.27344 147107.5469 129497.4531 154130.8125 130017.4609 105351.5938 84085.94531 175130.875 126409.3281 116040.1094 144815.4063 127785.1328 80878.24219 123450.1641 141467.2188 91867.80469 140117.375 102834.8516
Dopamine 512108.125 651290.0625 758720.375 829694.9375 756584.6875 788155.3125 716626.25 728869.1875 631038.6875 741548.9375 694444.5 827355.1875 711713.75 813340.625 675802.125 802939.875 718749.0625 691489.9375 1006876.375 814449.875
N-Acetylglutamic acid 1192129.625 2354880.25 2127201 1561319 1642689 2065249.5 1267884.625 1163279.125 1535088.125 2435994.75 996339.125 1066540.5 1149176.75 1725137.75 759210.75 743931.375 1110903.125 1009373.375 654387.75 547753.125
Hydroxyphenylacetylglycine 280244.5 307061.9063 477224.4375 416923 358368.625 564862 473290.1563 544024.125 384714.375 507638 544099.75 495055.9375 463990.375 514107.9688 399750.4375 412071.875 479151.4063 482137.0625 527547.375 406652.8125
Isopropylmaleate 662785.125 763326.0625 625347.4375 690393.0625 677728.625 576852 638481.0625 786322.5625 573022.125 714495.9375 732134.375 752084.3125 638844.3125 703665.3125 763369.5 664628.875 929876.5 845788.4375 721115.8125 742217.5
Sulfoacetate 680825.5625 690279.3125 729916.8125 877640.375 542266.5 635598.6875 817103.25 549711.25 624871.375 599148.5 636243.4375 825468.5 599915.3125 1282402.875 575949.75 634188.5625 1169652.5 561550.625 615586.25 623598.9375
2-Isopropyl-3-oxosuccinate 1930348.25 2132366.75 2230853.75 2498757.5 1822832.75 1540794.125 2597580.5 2310744 1538746.5 1993909.25 2185014 3034775.75 1967636.75 2163282.75 2004752 2283458.25 1818545.875 2132128.75 2173311 2984831
2-Aceto-2-hydroxybutanoic acid 484417.625 348193.625 415870.0313 478346.5 407922.0938 305890.9063 426375.4688 339843.0625 364127.1563 394330.1563 362065.9375 456194.0625 324005.2813 340554.0625 341387.5938 368109.1875 755831.875 432558.4063 328897.3438 411582.9063
Hydroxymethylphosphonate 206384.4375 177637.9063 339599 179381.8438 210054 324585 217592.2188 173810.4375 294394 324552.9063 212126.2969 174112.6719 214725.0156 343001.9688 200486.0625 155140.5313 230609.0313 423785.9375 195830.0156 155711.9531
Homoisocitrate 63992.82422 83025.03125 83268.71875 64104.15234 71574.26563 71904.88281 61487.21094 56081.05078 70267.48438 85429.76563 62527.64453 67370.03125 88207.64063 69775.69531 67214.70313 47405.59766 91403.78906 78820.09375 72701.69531 56211.40234
alpha-Ketoisovaleric acid 470239.625 601520.4375 509912.125 944914.1875 615354.5625 575147.8125 565997.625 709025.0625 541495.5 582461.125 747592.1875 827942.75 606574.625 449360.9688 518666.1563 787200.6875 1225377 418415.0313 817688.9375 821427.4375
5-Carboxy-2-oxohept-3-enedioate 72321.95313 33902.13281 94545.57031 49421.13672 44594.42969 79499.54688 69371.59375 70818.47656 59580.07031 105483.0781 61291.9375 63982.62891 47885.75391 115223.8125 67836.03125 55429.52344 210460.6563 200212.1719 102156.9219 66174.78125
4-Hydroxyphenylacetaldehyde-oxime 136971.0938 146162.1875 167630.3438 155897.2344 128212.7344 137580.8906 153579.8906 148335.1875 139706.875 207433.2344 106343.6563 188786.2031 118585.4141 169990.7656 159007.7031 138050.6406 164801.6563 96083.42969 143957.0313 136729.4375
5-Acetamidovalerate 176523.5 272011.3438 232370.375 205701 216229.25 204867.5469 317105.875 211383.3906 217527.0938 332386.1563 279845.0313 271477.8125 0 366266.0625 250365.1406 349412.3438 271169.4063 424928.4688 335800.5625 278441.4375
N-Succinyl-L-glutamate 1463394.5 1438634.5 2191539.5 1740524.875 1404951.875 2000472.75 2660840.75 2232143.25 1744564.5 2862566.75 2641982.25 2452483 1634285.75 3308442 2581432.75 2080262.625 3442422.75 4276042 3285358.5 2550585.75
2-Hydroxyethanesulfonate 678924.8125 90341.0625 50344.32422 46228.03125 49611.07813 50483.79297 46312.49609 33085.12891 47468.29688 66531.73438 45995.13672 50982.94531 46151.375 272811.9375 42161.51172 36547.69141 80976.03906 120836.8828 65098.23047 36531.50781
Pyroglutamic acid 42900000 5688001 7335672 6257119 3697922.5 5247596.5 6117901.5 3572767.75 4229131 7518166.5 5082511.5 5599340 4298772.5 21200000 5162843 3273185.75 6196432 5495384.5 4705371 3849052.25
Tryptophan 1889205.5 386675.2813 239065.0156 180633.4531 97102.74219 322608.9375 209717.1094 81964.41406 142195.8125 509123.125 223714.8281 153258.1875 102162.875 1034188.25 220235.8906 126736.7422 424264.5625 575130 414489.8125 247591.0625
Glutamic gamma-semialdehyde 128896.6328 208066.4688 187304.2344 171576.6719 95135.60156 156162.4063 172079 118842.0234 149697.1406 271746.7813 226374.9375 143935.4531 138079.75 308404.2188 205785.9219 145074.9531 114164.6016 161862.1719 233305.625 199474.0625
Carglumic acid 468754.1563 1441828.875 937323.75 956681.125 493930.875 664523.125 620041.75 486807.625 762791.0625 835726.4375 997984.8125 762574.1875 778094.25 1059554 918729.625 645242.25 537964.375 750099.6875 556888.625 480105.375
Hydantoin-5-propionic acid 118044.8438 205355.7656 306912.25 266891 86285.21094 135052.3906 286408.1563 217185.0313 222349.4219 311671.7813 391114.0313 293431.9063 133743.1719 223786.25 283176.0313 235467.9688 457638.9375 513425.7188 343135.0313 280322.1875
"(2R,4S)-2,4-Diaminopentanoate" 2198320.75 367509.5 468087.5313 332896.4375 142106.0625 197273.9688 183850.7969 143566.5625 291227.5 373307.4375 280103.5625 221638.5313 219820.7344 901028.5 234710.1563 158794.1875 309428.4688 339333.6563 187709.75 143909.7813
Glutathione 14400000 61700000 36700000 31200000 18300000 23700000 16400000 8613345 33500000 69800000 23900000 19000000 27800000 39000000 21100000 12300000 24100000 25500000 17400000 10500000
4-Acetamido-2-aminobutanoic acid 42817.66797 79183.80469 69100.14063 59012.75391 41661.14063 44716.01563 42654.17578 41924.69531 117926.9063 108112.5313 94467.38281 84173.41406 72406.11719 82111.89063 55705.33203 58064.6875 163422.7969 149854.0156 164374.2656 123914.5
Aspartic acid 14900000 6011403.5 7965543.5 7647374 6858281.5 9909121 11500000 9186810 19400000 38700000 19500000 18700000 14000000 22800000 15600000 12300000 10600000 12200000 11000000 7798814.5
1-Piperideine-2-carboxylic acid 168713.0938 584207.25 627247.5 503989.2813 107716.2891 195015.2188 253598.7813 151579.875 358695.5 657092.5625 1107199.25 476053.1875 217137.2188 526166.125 905684.9375 433394.8125 170967.5938 199839.8281 153225.875 125466.4453
Gluconolactone 857471.5 1274254.5 1147121.875 1078716.75 502082.7188 524991.875 240605.9375 227744.5781 108531.1328 108023.2969 96339.13281 98657.33594 117708.0391 136347.7344 118016.2422 101246.125 163436.4375 175229.6094 114267.5391 111820.1094
Fructose 6-phosphate 97934.21875 161927.6875 128488.6094 84784.375 133809.3438 190846.6719 99534.32813 97389.29688 107412.3672 168768.9844 75087.49219 65031.25391 115025.3359 153813.8281 83055.09375 76411.47656 244379.0625 296784.5313 198555.75 141607.7188
Glucose 9252956 330038.9688 318292.8438 373895.4063 581370.6875 446150.5625 338930.2813 394035.8125 511532.8438 367310.4688 204856.125 331331.8125 464777.0938 2448594.25 210033.1875 348765.8438 1399708.625 1217323.25 613539.125 629407.75
Ribose 0 81526.15625 64106.67578 79782.14844 62147.84375 104508.3594 81812.94531 50182.65234 0 98345.07031 49239.65625 96961.32031 55777.44922 88750.65625 53795.98438 54542.1875 76932.55469 85763.07031 52038.97266 65118.47266
Fructose 5117282 713252.3125 648966.5 641496.4375 708210.0625 910365.5625 665750.5 588530.625 553826.875 769908.3125 558585.5625 471489 503251 2239701 586654.6875 485472.75 915567.625 1112724.875 820746.375 653885.5
Erythrose 2047304 81546.9375 121260.4844 74706.75781 121584.1797 105990.2734 91888.27344 77667.375 107451.6797 71027.16406 68551.91406 79013.21875 111897.2969 515923.875 81768.89844 82583.45313 279852.4688 219549.3125 109839.0703 115717.4375
Sedoheptulose 7-phosphate(2-) 131699.125 344440.875 276319.0625 215412.5313 186819.1719 279699.5313 157367.0156 132637.1094 147514.2344 260316.4375 147975.375 90400.28125 128979.6484 228834.8594 167553.0625 98997.94531 187467.5313 216757.8906 165568.6875 141699.75
Mannitol 746505.9375 1951237 1116747.375 675298.5625 1358311.875 2305575 1233477.75 663942.25 1090083.125 2054464.5 1025981.563 733813.125 1222003.375 2184034.25 1217105.875 667555.4375 1823716.5 2901052.5 1984230.375 740101
Mannitol 1-phosphate 593215.125 1162469.875 363285.2813 268954.125 1158759.5 1470755 277843.4688 235734.4688 943765.8125 1410289.75 260192.4531 212865.4844 875553.1875 1210993.625 284135.7813 203686.2031 1473472.375 1801442.875 439320.25 342060.0313
Erythrulose 218208.7344 161113.375 210252.1875 144496.5781 163752.7656 143496.6875 167330.375 153369.7188 171294.7969 181862.4063 76965.0625 179904.75 115430.8828 237491.6094 160006.5 151483.125 159275.4531 172312.3906 128569.2969 144600.7969
Fumaric acid 1018582.563 1955612 1586227.625 1713081.5 542847.1875 816541.5625 683691.4375 668226.25 667245.6875 930279.375 596095.9375 466207.3438 567269.625 883033.5 624664.25 561397.25 1026123.875 1294329.125 788104 869445.3125
Erythronic acid 593020.75 740638.5 576453.0625 555030 569884.5 902614.5 523346.4688 432535.2813 486674.5313 956978.75 496841.7188 455130.3125 490954.125 896614.1875 556777.5625 351928.0313 474610.9688 543679.0625 543539.4375 463634.4375
Oxalic acid 409091.2813 505477.1875 588253.625 515609.4063 448946.2188 546079.75 583088.125 592060 449007.0313 580664.5625 599942.8125 532831.6875 439568.2813 619231.75 581759.1875 583321.0625 414635.7813 434370.5313 540683.75 620602.0625
Tartaric acid 1025487.813 976334.75 999232.125 958339.3125 950730.1875 1071525.125 1008923.125 897777.875 971233.125 1066004.5 944974.9375 1036578.875 921714.3125 991160.0625 983750.25 916830.0625 975618.9375 920370.9375 936509.5 959365.625
Diketogulonic acid 563490.25 408892.4063 457464.5 370378.7188 369834.4688 381005.7188 429189.7813 358356.5938 404215.5 434007.5938 411384.0313 382783.2188 364808.2188 479609.375 417767.5 361662.2188 398226.1875 421834.5625 393412.3125 395643.2188
Glucuronic acid 53051.65625 85219.25 85787.61719 62025 59322.91797 103282.9375 64376.05469 84066.84375 74372.49219 118477.4141 80464.69531 57296.63281 54670.78516 80249.33594 82745.28906 46848.63281 102672.8594 102921.1563 85433.51563 54461.58984
Glycerol 3369795.5 827095.5625 771782 894258.25 865941.5 1045344.5 903248.1875 766830.625 824174.4375 1215338.25 802371.1875 994699.9375 1059028.875 1819960.75 715312.4375 841191.5625 1173467.5 713029.875 3268624.75 1054192.25
3-Propylmalate 93554.71875 83175.50781 121287.9453 133021.2344 91975.46875 89632.89063 108106.75 104800.7656 92906.83594 104865.2031 92391.86719 133102.7188 85132.6875 91557.17969 82575.16406 71434.60156 180730.9531 96396.64844 87277.13281 118359.2969
3-Ethylmalate 1205645.25 373069.5938 404027.5938 450467.5625 368888.4063 374856.1563 343921.9375 368916.9063 351844.0313 462908.3125 366903.6875 388250.625 376250.8125 550519.125 301933.7188 381883.2188 384480.5313 387252.4375 361308.0313 390402.375
2-Dehydro-3-deoxy-D-glucarate 713351.5 513949 629079.75 426454.5625 482473.625 537285.5625 608472.5 485832.4375 615766.25 632713.0625 593902.3125 498935.4063 557413.625 763642.75 619787.0625 488144.4375 516826.5625 532429.1875 547635.75 483741.7188
Ribose 5-phosphate 147815.1563 214729.3906 204790.5781 147093.0781 128835.0938 204555.0313 171948.4531 117565.2266 163610.6719 247603.2344 162425.3281 117627.0234 127102.4766 194776.3125 161374.75 119358.6641 122257.1094 138557.0469 179641.7969 115954.2266
Oxalacetic acid 54268.26563 67437.17969 80232.03125 123949.4766 93420.25781 65584.69531 128794.5625 62933.00781 77414.32813 73141.58594 129510.3984 110535.1484 83088.42969 83651.03906 110709.8516 136108.2813 83285.96094 86457.42188 64151.27344 95290.19531
Malic acid 39500000 94200000 105000000 83800000 22500000 34600000 32600000 31400000 33500000 44300000 32300000 29700000 29500000 51600000 30300000 28000000 49400000 63900000 43500000 39900000
Galactose 1-phosphate 709341.625 872269.875 952964 944523.5625 830078.5625 862597.0625 837753.9375 768837.375 1050046.875 1025557.5 870281.125 884306.4375 655772.875 819375.4375 735716.0625 694910.375 1512521.25 1743458.625 1204196.875 912331.75
Uridine diphosphategalactose 575823.25 917912.0625 1202578.375 969397.0625 1058657.25 1242397.875 1059555.75 774679.0625 1046454.875 1897118.5 1006960.813 894686.5625 945356.3125 1037063.75 950076.3125 643705.3125 1077264.625 1195559.75 1044211.875 727477.625
Ascorbate 51858.92188 38642.05859 54243.95703 49316.11328 47909.13672 46684.11719 60953.11719 41651.30859 53874.81641 68716.375 58444.28125 50662.66016 46692.14453 67212.41406 48927.66016 56700.01563 49309.15234 46470.10938 44822.60156 47271.35547
Lactic acid 184000000 11500000 12800000 5397139.5 7135166.5 12200000 10400000 4979462.5 9090424 17200000 9927296 5153851.5 7320911.5 89200000 11600000 4983292 8223814.5 10700000 7743221 6538627.5
Guanosine diphosphate mannose 190167.3906 253532.3594 404918.1563 232234.4219 168033.0938 229553.625 216202.5625 145831.7031 245781.0156 219849.9063 263937.3125 181914.8125 166227.7969 197518.8125 193040.5781 114085.6563 188549.4219 194943.4375 159786.5156 114013.7266
Arabinonate 292912.7813 278510.6875 207613.3906 209760.7969 179512.7344 243809.3438 224110.5 160063.875 201779.5625 306077.8438 210134.4531 254259.8906 178683.3906 287742.75 222096.2969 161205.1563 233332.375 266137.1875 271246.5 155900.375
Phosphoenolpyruvic acid 448081.2813 297991.8438 462528.8125 196772.2344 205129.8438 355558.5938 412601.3125 215332.1875 329345.125 455252.9375 396507.6563 272719.0938 272524.8125 739686.875 447121.4375 265253 333884.6563 397736.8438 467770.3125 312812.625
Galactonic acid 5017950 9978967 14100000 7919550.5 5184645 10200000 8876764 6672039.5 7282145.5 16000000 8474651 6329179.5 5985868 13000000 7307522.5 5074211 7241004.5 6854874 7969047 5424114
Uridine diphosphate-N-acetylglucosamine 189106 392590.4063 422717.7813 317909.2813 495940.4375 617186.25 586653.375 387283.625 517453.5 935252.6875 685280.3125 504638.9063 418832.8125 684029.3125 556509.375 381188.2813 444545.375 507085 502462.9688 301947.875
5-Dehydro-4-deoxy-D-glucarate 1711488.375 513949 629079.75 412388.0313 482473.625 542358.875 608472.5 485832.4375 737533.125 842113.1875 618434 498935.4063 526641 958842.25 619787.0625 512434.9375 595390.9375 528775.1875 547635.75 434579.875
Oxoglutaric acid 15900000 27900000 22500000 20400000 11900000 22300000 17600000 17000000 18300000 30000000 22600000 19700000 15100000 26100000 18100000 14700000 9042166 11400000 12600000 9164358
Pyruvic acid 2605025.25 189190.4844 221376.6719 116016.2188 194034.7031 412831.3438 338030.0313 148779.0625 255212 552435.75 479412.4063 216777.3438 273087.5313 1689494.625 458064.5313 227049.9063 198923.7188 208709.7656 233165.9219 174385.9531
Dihydroxyacetone phosphate 200022.7656 72585.08594 67130.92188 55911.42969 52001.52734 68672.96875 90429.66406 57914.67578 105963.6563 120804.5313 115305.2813 64611.99219 72714.94531 84467.57813 87131.32813 59118.78516 92191.42188 76204.79688 107509.3594 68347.58594
Succinic acid 2615593.5 5402632.5 5050502.5 3733586.25 3095013.5 4997771 5927522 4198852 4642809 8814317 8748183 5930877 3914986.25 7255612.5 7967035.5 4800430 4954742.5 5521890 6317169.5 4579393.5
Maltose 122226.4844 112543.9063 86131.92969 214479.3281 77408.78125 69001.23438 77022.82813 84882.78125 133093.3281 133789.1563 86137.19531 126822.0078 69846.22656 66178.49219 67713.97656 72450.99219 408016.0625 82889.49219 64008.66016 66869.32813
cis-Aconitic acid 1061707.375 177352.0625 159614.7656 130147.5469 156439.9531 301280.0625 402920.4063 210883.9219 372767.9375 595756.875 420968.5 329990.4063 271042.25 908390.0625 423349.5938 315803.4063 395350.4688 384805.0625 274698.8438 232297.7656
3-Phosphoglyceric acid 1142988.25 563950.1875 1271978 370504.9063 1006651.25 1134883.375 916734.875 394627.1563 1936624.375 2475972.25 696937 470282.8438 1388988.125 1571680.625 905232.5 411386 929250.5 900285.3125 726032.1875 334668.1563
6-Phosphogluconic acid 243971.9063 248378.0938 397337.125 205886.125 219575.4531 253365.6875 344893.2188 209518.2969 517628.1563 498078.75 411137.2813 311965.7813 403935.5313 437802.8125 449588.6563 259979.4531 353160 246426.1563 305431.7188 168151.5938
Lactoylglutathione 62098.875 184617.3281 236413.1719 126408.4531 59860.03906 128255.5703 143814.5781 46181.99219 163401.3438 259381.5625 240995.2656 127959.2656 111158.7734 242890.9219 213370.2188 93737.25 48744.45703 47666.21094 84757.125 50610.375
Citric acid 18100000 808250.8125 811802.5625 533276.125 1257957.875 1534261.5 2295100.5 1007417.813 4613837.5 5229933.5 3343413 2152757.75 2957947.5 8324154 3290395 1794181.375 2808279 2706311.5 1406485.375 1136097
2-Acetolactate 765194.3125 166042.6094 222077.2188 266589.5313 193552.7031 173936.8438 218754.8438 162186.6094 181781.4219 159102.8906 188699.625 198707.0156 181815.4375 285412.4063 157700.7969 182107.4219 554225.625 237562.2031 205080.4844 209804.375
ADP 936527 867011.25 1507240.625 839651 1248612.5 1258901.625 1303800.625 998645.625 1907521.375 1759522.875 1368486.125 1152054.625 1485039.75 1747498.25 1180383.25 986935.8125 2116312.5 1895246.375 1735633.125 1447561.5
"Fructose 1,6-bisphosphate" 124725.0234 86511.71875 132140.0313 61193.10938 82777.85938 95744.35938 107957.3906 65163.25 212459.5625 149416.2969 127279.8047 87213.09375 232235.125 202245.375 163060.4375 148289.9844 124767.2266 97233.41406 82040.65625 75107.97656
Adenosine triphosphate 168915.4844 105402.4609 279903.8438 52539.69531 135648.1563 174288.8594 137048.7969 65723.26563 385799.5 243868.0469 167622.9531 69385.69531 287539.8125 379672.1875 154696.3906 65502.34766 291091.0313 237136.2344 145263.6094 86715.77344
"beta-D-Fructose 1,6-bisphosphate" 57858.19922 86511.71875 104157.4609 61193.10938 82777.85938 100565.8672 85971.46094 57244.38281 72881.13281 105588.0938 87586.6875 63847.75781 69279.35938 94198.76563 94202.28906 66501.46875 88669.10938 83469.27344 82040.65625 61053.63281
Tetracosanoic acid 66534.14063 133297.2656 218872.9844 183365.3281 0 151628.9063 151298.3594 148480.3438 108382.7734 0 124136.9297 141042.0156 107310.8281 134577.5938 135751.3125 133008.0156 119165.5469 117112.5781 244991.6406 112728.3984
3-Oxooctadecanoic acid 304739.9063 492618 583347.6875 585601.75 407278.8438 432654.0625 628811.125 595837.4375 354074.4375 452098.0313 581471.125 607573.4375 383909.375 494966.0938 650293.375 570657.6875 449139.1563 499281.6875 674495.125 545389.375
"(9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid" 177312.0938 143760.7031 154299.0625 229802.3906 127293.3281 159183.5469 293198.5938 132276.8594 132420.7344 149602.4375 158949.8281 260716.4063 130741.7656 191524.625 175403.25 149151.3594 185658.2188 191113.1563 204098.8594 193219.3125
Docosahexaenoic acid 172181.7188 397436.5938 367495.375 315403.875 278390.4375 379662.8438 335151.9375 260575.2031 265340.5 356477.25 439093.2813 223496.4844 216296.125 333542.9063 412168 246117.3125 283038.3438 261713.2031 297134.0625 176898.2656
Palmitic acid 14800000 25100000 42300000 42200000 18100000 21700000 40900000 34500000 19200000 25000000 38000000 39400000 16600000 23900000 44700000 47000000 20800000 24100000 28700000 21100000
Arachidonic acid 880648.25 1942747.25 2424994.75 1673499.875 1405452.5 1868436.75 2064509.25 1498342.25 1354114 1893077.875 2525982.75 1491599 1331695.625 1705220.125 2416558.25 1820988.875 1348238.375 1581924.375 1571201.125 1263603.25
Stearic acid 11200000 15500000 29700000 31900000 12100000 14000000 28100000 27100000 13900000 17100000 27000000 29300000 14300000 17800000 36000000 38400000 17400000 20800000 23300000 16200000
13-L-Hydroperoxylinoleic acid 109694.6797 124146.9219 139824.8438 179965.0156 138636.9375 159974.7344 181123.4219 136517.5156 161409.625 126198.5469 189157.0781 219234.9375 116459.5625 166134.1875 176452.5625 152728.625 165867.7031 167897.0313 299433.2813 151697.4531
Arachidic acid 1060736.25 1190214.5 1638431.875 1316326.375 862437 1189450.5 1554836.875 1003386.75 942129.25 1519995.5 1708346.125 1192545.625 897409 1428226.75 1872742.5 1221075.25 1126958.75 1415269.875 1336765.375 794481.1875
Heptadecanoic acid 1102836 1788461.5 2549281.75 2066154.25 1323616.25 1405015.375 2607698.5 1408990.875 1400452.25 2011496.625 2439979 2028763.125 1284542 1939826.625 2748096 2393525.25 1543834.875 1956642.75 1962270.75 1324833
"9,10-Epoxyoctadecenoic acid" 133092.6563 174188.3906 215919.7031 194320.2188 150266.4531 180052.4688 206951.875 197618.0156 157050.4219 266786.6563 250168.8125 223143.5625 175317.1719 227435.8594 308000.125 229097.4219 181184.1563 198946.75 301878.375 205113.1719
Linoleic acid 3742885.75 6515119.5 8307461 5777296 3910910.75 5644545.5 7042759.5 5011840.5 5109265.5 7799261 9162782 5541829 4241177.5 6222626.5 8431643 5641227.5 4055626.5 4661347.5 5974673.5 4239427.5
2-Hydroxystearic acid 236183.3125 227885.7031 240311.6719 255838.6563 180989.75 194084.9219 201790.7969 221216.0469 270660.0938 311617.625 256037.5 248199.7656 222509.3594 210985.8281 262894.4375 257595.2188 362949.5313 251741.6563 226244.6563 197599.2969
Oleic acid 16300000 35700000 44900000 32300000 18700000 25500000 37400000 24200000 24700000 43500000 49700000 31400000 21600000 32200000 46800000 33200000 19800000 23700000 28400000 19400000
PG(34:1) 5364215.5 8569348 8621805 6718773.5 8844872 10900000 9801503 8064847 9650723 10400000 9764441 7794233 7912622 10600000 9017032 6832567.5 7098142.5 8709942 7649530 5510168.5
Capric acid 483725.1563 409173.1875 334898.5625 402467.5 559708.125 546270.8125 1030620 1292216.875 349538.4063 434963.5625 630136.625 527370.5625 407497.0313 368501.3438 304683.625 470926.7188 475457.8125 380057.1875 631618.0625 739542.6875
FA methyl(8:0) 8684586 9246764 6381825 13800000 13900000 17800000 14000000 22600000 8376084 12600000 11400000 12000000 13900000 9516607 6426100.5 11600000 15800000 7911495 17600000 15100000
CDP-Ethanolamine 424275.4063 787516.25 1084843.5 946486.9375 1697218.875 2209501 1617973.5 1238562.875 1140466.75 1625620.75 1171423 870378.3125 1112206.625 1508966 1142072.875 868911.625 1095518.875 1267803.375 1298189.75 903665.875
2-methyl-dodecanedioic acid 302037.6563 258700.1094 314366.8125 503712.7188 286991.0938 239026.3906 452378.0313 300773.5625 216300.0156 210091.1094 241548.6719 273682.8438 208488.0156 172985.8281 288149.125 264201.1875 708279.625 308304.0625 240430.4063 367333.625
2-Ethylhexanoic acid 411208.0938 481593 405878.5625 523406.9063 605654.4375 684038.1875 674579.4375 736039.25 445662.5 596244.3125 453892.5625 561195.375 528665.625 470874.1563 399524.6563 563012.875 655173.8125 507987.125 649415.8125 647921.9375
PG(36:1) 2479909.5 3663635.25 4334349 3859159.25 4827994 5780146 6401720.5 5512722 4219332.5 4662985.5 4654988 4367238.5 5584241 7036031.5 6299564 5576051 3889534.75 4873285 5360990 4481123.5
PI(38:4) 717571.3125 798033.25 739275.625 685760.5 866952.625 1001781.813 927734.125 928742.125 744564.375 779791.6875 766645.6875 762425.625 905794.75 823308.5625 924664.125 705986.375 760286.9375 983329.9375 722733.75 595943.5
2-hydroxynonanoic acid 92202.49219 108327.7578 134574.6094 152485.3594 150048.1875 107820.1016 158276.8125 162410.2656 91114.60156 116409.4531 123036.2656 143694.25 96033.14844 139893.8281 125290.5625 177157.4375 167798.8281 196436.7188 191186.5469 160792.4531
PI(40:5) 422958.3438 460580.1563 416468.5313 431768.5 452110.625 490545.8438 500298.3438 431582.4375 407822.7188 450673.5313 363222.2188 362078.2188 448025.7813 488311.8125 449649.2188 470592.9375 390358.6563 459195.7813 379387.6563 284125.1875
5-oxo-7-octenoic acid 768545.125 1085740.75 716106.5 953567.5625 769161 906902.6875 1101313.75 767075.125 776829.3125 688130.875 754030.5625 777962.75 1130731 1181401.75 1288052.875 1176921.625 1153855.625 1349581.25 1272845.125 1356292.25
1-Oleoylglycerophosphoserine 132379.1094 261628.3438 570831.625 456075.2188 279575.5625 250033.7813 533158.125 512428.0313 182905.7344 239633.3125 522828.0938 396883.3438 172346.0938 213032.6563 432769.625 395574.5625 464323.6875 490956.0938 765437.5 634132.5
Ngaione (-) 1512744.875 1238892.125 1059557.625 1290554 1445341.875 1143294.625 1141440.75 1473617.75 1001539.25 1094116.125 1132443.5 1210823.75 1194496.25 1001101.813 1051273.375 1426872.25 1578116.875 1284835.375 1404371.25 1811888
9-Oxo-nonanoic acid 370035.8125 666425.5 565698.125 846087.1875 547410.4375 456817.1563 638610.3125 679092.875 491561.875 463093.0625 454147.3125 601309.0625 439159.0938 449080.7188 445973.75 629254.1875 1035323.875 644726.5625 543410.3125 694735.8125
2-octenal 160113.4375 267542.8125 256448.4531 253620.5781 261837.9531 223552.3281 262727.5 228001.4375 225220.5 222165.125 218625.9688 180388.0313 308117.875 267923.5938 236453.375 273953.4063 212779.5938 273538.125 280625.5625 235490.3125
Cholesterol sulfate 157558.2031 286683.9063 365805 308530.5625 221554.7188 288498.0313 456738.2813 296995.1875 205054.9063 218474.9688 369182.625 305878.6875 234117.6406 335799.4375 391228.9688 306757.1875 300859.1875 343676 383909.1563 286967.3438
PI(38:5) 424622.0938 507660.5938 472209.9063 417155 595865.625 655331.25 549378.375 532546.0625 629745.8125 500268.875 501730.5938 422816.4375 410761.25 513829.1563 479409.7813 402790.75 419607 442146.1563 416859.375 300753.25
"2,3-di-0-hexanoyl-alpha-glucopyranose" 442960.9063 374426.8438 349946.3125 391223.2813 452907.3438 369346.25 393213.75 424481.6875 368098.3438 360993.25 388435.625 344510.8125 404446.6563 399285.8438 400364.4688 404956.4688 394086.1563 424888 449170.4063 406780.5625
"2,6-nonadienoic acid" 194432.6406 201376 185287.875 212947.2656 235166.7031 209998.0625 208332.2656 231638 183268.4219 218033.0156 195372.0469 194047.2969 182181.8125 203754.6719 233772.2969 188764.4688 265450.6563 221450.2188 250384.7656 217609.8906
PI(34:1) 1591743.625 2291370.25 2278504 2105655.75 2198756.25 2365906 2879019.25 2453297.75 2153895.25 2250457 2184799.75 2270271 1628260.5 1952913.375 1878694.125 1624028.375 1767110.875 1949226.5 1988084.25 1592178.75
"16-bromo-hexadecadien-5,13-diynoic acid" 281032.3438 603526.0625 621921.75 410157.9063 570349.25 964006.0625 567027 426468.75 508523.625 799207.625 533019.25 432289.0938 464929.25 613935.75 545446.8125 395776.7188 298305.6563 403201.9063 340650.0625 218890.3281
PG(36:2) 5268983.5 8491908 8020012 6780270.5 9399310 11800000 11000000 9234144 9267830 11200000 9047335 7832587.5 8003691 10400000 9171715 7161167.5 7817241 9797636 8357891.5 6348665
Pramanicin 2082142.25 1977512.75 1879423.5 2040103.125 2061062.875 2316580.5 1871487.25 2155972 1941702.5 1877517.5 1863673.375 1973494.75 2106729.5 1850065.75 1960162.25 2035950.875 2070700.5 2194863.25 2024107.5 2349129.75
Glycerol 3-phosphate 844442.375 600858.375 546010.125 540010.25 429603.0313 504737.3438 446573.6875 427503.4688 390563.0625 551468.375 363215.5313 348510.0313 356083.9375 619321.375 407286.8125 364493.5 823195.375 900305.9375 829212.125 733658.1875
3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoic acid 101193.625 85046.45313 126227.1719 135417.2969 146040.5625 118799.7109 102293.7031 150102.4063 73371.02344 139673.3281 137545.9219 127337.8672 118134.9766 127017.7734 122104.3047 119068.0625 96368.15625 164928.0625 148117.6094 162459.75
PA(34:1) 668749.4375 954162.1875 990930.75 1025434.875 1018775 1040113.313 1079146 891556.875 949958.4375 967779.25 948873.6875 866924.375 952026 1053472.75 923524.6875 830330.75 1008438.125 1071242.5 982894.875 883687.875
"2,3-Dinor-TXB2" 196864.2813 229883.6094 214223.7969 250953.9688 190110.2031 183814.0313 216560.6719 225619.1406 175354.9844 180843.625 217893.1406 183835.0156 144173.5156 155675.1094 210348.7969 191303.4844 193226.625 242192.2813 221888.8281 201530.3906
PI(36:1) 3008789.25 3786357.5 3014228.5 3755933.5 3344283.75 3781632.5 4071155.75 3928645.25 3165811.25 3627409.25 3488468.75 3861734.25 3524448.25 3350135.25 3888456 3991917.5 2570822.75 3313014.75 3402029.75 2674848.25
2-Methylhexanoic acid 98075.75 120568.7969 180595.1563 224574.0469 144805.6406 236628.5469 216874.1719 192881.0625 131135.8281 170979.6875 212763.1719 226332.9531 212602.9844 131354.9219 172745.2656 213042.9219 225952.6875 116534.8594 323713.75 171040.8438
PS(40:6) 1453604.25 1758588 1800291.75 1670493.75 1757890.5 1880581.25 1938610.125 1741727.625 1643139.25 1989139.5 1641177.75 1696885.875 1495780 2022293.375 1654420.875 1503404.375 1851750.125 2337852 2059193.75 1644365.125
FA oxo(7:0) 736730.125 765342.375 735295.3125 1485969.125 764352.125 642165.6875 952953.875 964307.4375 718309.375 863558.0625 707105 887650.5 686886.125 744318.6875 854207.9375 816682.3125 2160041.75 901857.25 922245.1875 1125445
PI(36:2) 1546684 2225020.75 2189628 2033038.625 2052147.25 2396992.75 2669051.25 2504508 2447886.75 2314025 2236445.25 2220905.5 1744819.125 2006722.375 2015767.375 1836510 1619638.5 1857288.75 1659058.625 1358551.5
PI(36:3) 671140.8125 900713.6875 957942.1875 807497.3125 824114.125 954888.875 1075060.25 861109 943597.0625 943631.875 948305.25 788664.625 822197.5625 885078.25 983840.375 803778.5 631133.625 712246.875 738274.75 630005.5625
"N-(1,3-dihydroxypropan-2-yl)-trihydroxy-prostadienoyl amine" 46947.34766 112930.6797 49488.39844 37709.20703 38177.67578 0 85777.8125 47828.35156 0 51570.88672 70171.73438 49422.25391 0 59950.07422 58485.86719 92113.72656 109081.9297 118211.9141 60147.87891 46930.89453
"11-dehydro-2,3-dinor-TXB2" 156650.9375 136750.9219 195990.3281 152813.9844 185416.125 174420.9844 153156.8594 183660.3438 147650.7188 164957.6406 182177.2656 199751.3281 149289.9688 144271.8594 164855.6563 169998.7969 201291.3281 143798.6406 217823.3281 168203.5469
28:2(6Br) 2358795.75 1468172.875 1534534 1759384.5 2659650.75 2664533.5 2492122.5 2385525.75 2546564.75 2815851.5 2445421.75 2452371.25 2307234 2210942 2291382.25 2151076 2228741 2259726.75 2074826 2005582.25
Cer(d36:1) 197147.2969 251878.7031 206724.7344 236261.6406 255951.25 251590.375 230806.9531 274454.5313 202652.4219 303746.7813 248723.0781 268764.6875 263580.8438 225387.875 236330.4531 219988.4531 304582.4063 305240.9688 243738.5313 203314.7344
Suberic acid 93844.75 118856.1563 118210.5938 164587.9219 149761.7656 76263.21094 157324.8281 117991.0781 80305.72656 96597.75 106648.2891 225127.8125 62942.01953 74858.28125 117682.5547 165345.9531 267356.4375 225251.6406 128261.7344 208177.875
"2,3,4,4-tetrahydroxy-pentanoic acid" 162267.5781 233869.6875 154211.3281 131196.4219 172993.8125 274975.0625 158265.8281 137694.5625 172485.125 295144.25 140310.2031 147489.0469 171439.875 289726.875 164566.0313 107657.4922 228368.2969 319280.2188 158558.2969 123273.9609
MG(16:1) 108710.4141 134586 179167.2031 182792.125 125338.8125 177611.2344 185679.7344 134501.4219 160403.0313 148166.75 150664.2344 177098.0938 100152.8516 221952.75 227093.9844 145029.2344 152453.7969 148233.7031 172608.2031 120952.0547
FA oxo(16:0) 202037.125 279586.4375 274670.8125 342320.125 219016.5156 211696.1094 350206.375 276486.5625 197232.4063 292879.375 242558.3438 360808.625 193045.7656 246274.2813 323127.4375 266708.9688 216381.7656 288462.5625 267452.2813 293259
"methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-octadecenoate" 277541.0313 296849.75 286079.3125 355894.25 275652.625 282399.7188 307555.5625 273132.9063 282888.625 316780.9063 305164.4063 277605.25 275439.0313 248270.6563 307898.9063 318677.7188 347057.0938 348248.2188 277759.7188 296191.875
PS(38:5) 1230670.375 1715509 1669651.25 1957568 1363473.75 1512570.625 1690880.375 1546819.875 1608507.375 1538187.5 1700804.25 1554792.25 1361337.75 1545478.625 1729156.375 1442057.625 1333436.25 1776440.375 1816273.25 1849732.75
3-oxo-heptanoic acid 177726.2969 193620.5781 261986.7656 383038.9063 186363.6563 159185.0781 235888.5781 227886.1563 167034.875 208489.3438 216803.2656 256445.7656 171449.2656 185165.0625 164960.375 245670.0313 347310.2813 208872.8281 259276.2656 355908.2188
PA(P-42:4) 622759.8125 689111.6875 1068726.625 944665.9375 811338.9375 875898.125 998832.125 692254.75 770859.8125 916192.0625 995741.1875 875217.4375 790866.25 926785.25 958096.5625 929301.75 1068223.625 933501.3125 1069518.625 1001683.75
PE(O-38:5) 439652.125 738194.4375 662233.3125 651516.375 614605.5 667617.75 733378.6875 630189.25 711375.125 762273.3125 748816.5625 570988.875 509069.7813 850291.0625 722860.125 621644.3125 873021.75 919683.6875 831702.5 604134.375
2-C-Methyl-D-erythritol 4-phosphate 166000000 2469153.5 4516093.5 3028455.25 6251672 5040466.5 3407984.5 4251949.5 6701033.5 8766143 1739389.25 2889771.5 5652375 50100000 1444891.75 2452652.25 21400000 16000000 6488744 6052584.5
Sarcinic acid 763097.8125 1084795.875 1658305.625 1439984.625 1207948.25 794942.6875 2243991 1476788.875 815965.625 1229171.75 1557030.875 2505375.25 583041.875 1113619.875 1602005.25 1766648.75 1028913.375 1666686.5 1236606.5 1588441
PI(36:4) 461858.9063 516910.8438 549569.5625 353087.2188 546049.0625 621596.75 601927.875 408410.75 694053.9375 699014 534894.1875 415877.0313 479349.3125 519216.5313 523914.4063 403931.7188 457595 643003.9375 408396.25 337818.1875
N-linoleoyl taurine 447916.2188 279229 342660.0313 313160.9688 245292.2188 277751.6875 274811.25 279529.0938 259464.9219 325012.5 288597.7188 299074.75 271044.2188 348322.9063 288973.9688 242192.2344 284316.5 257634.2656 256701.1563 284371.4375
PG(34:2) 1978937.375 3364278 3581004.5 2747267.75 3468260 4072424.25 3949813.25 3080899.75 4342416 4512137.5 3866681.25 3245799.5 3267519.75 4582018 3805777.5 2751794.5 3299643.75 3823436.75 3272310.5 2286741
2-Hydroxyhexadecanoic acid 235645.8125 224949.9688 247636.625 314265.3438 230007.7813 189395.8281 223661.0156 248466.6563 235838.4219 216549.7344 259328.4531 268936.4688 225425.0156 214886.6406 176858.9531 219972.9219 281329.3438 276578.6563 244694.3438 249565.7344
PE(36:4) 1111884.75 1825550.625 2090232.125 1870290 1557041.5 1988006 2092008.75 1602188.875 1825184.375 2180142.5 2196585.75 1815781.75 1805043.875 2155983 2281468 1811219.75 1824446.5 2057861 2101465.5 1877359.875
Sebacic acid 0 59471.11328 75417.41406 94669.6875 62264.10156 52094.73438 63761.16406 62548.29297 76601.83594 62926.17188 54955.95703 74915.03906 61842.00781 74544.07813 78144.77344 72458.52344 141819.0313 79547.14844 88360.94531 89152.875
LysoPE(18:1) 98691.21875 252667.0156 303906.5 273135.4063 198154.6719 210433.0313 279034.4688 276576.5625 237873.8438 271717.375 335273 262430.2188 138793.8594 208348.9219 287475.4688 227831.4219 220876.1094 236822.2813 219127.2031 180082.6875
3-Hydroxysebacic acid 246817.4844 280120.6875 369072.6875 438558.7813 291249.75 400385.5 374716.7813 349088.4375 284596.125 384350.8125 453515.4375 521879 265274.375 396870.7188 408595.8125 427896.4063 290211.9688 265258.5625 487300.5938 249012.8906
Docosapentaenoic acid (22n-3) 455516.125 1229740.375 1615457.625 1072081.25 772851.375 1157396 1401713.375 932463.5625 847751.5 1287496.25 1797606.125 1111082.5 887369.375 1045280.438 1659808 1011964.125 890627.0625 1164653.625 1017736 791703.9375
"2,3-Dinor-8-iso-PGF2alpha" 112356.3906 116751.2188 150404.75 165645.6406 243509.9219 113622.25 168035.4844 142727.4219 189816.2813 147266.8906 147415.6563 310180.3125 174171.9219 125129.2578 181406 167803.2969 126832.9609 183046.8594 174074.1875 250774.8438
PE(34:2) 1602263.625 2798751.75 3399153.5 3377874.25 2285801.5 2652964.75 3556667.5 2352696 2931955.5 3336814 3785340.25 2936217.75 2787465.25 3040103.25 3740809 2666766.5 2110990.75 3093304.75 3814766.75 2312385.25
"9,10-dibromo-stearic acid" 62657.51563 41766.95703 61713.30859 39461.72266 41833.22656 36513.32031 48489.51953 33440.9375 57756.99219 54885.85938 37403.33594 50545.99219 58218.46875 50475.39844 0 0 41553.02734 34008.26172 34977.88672 36379.87891
PG(33:1) 287914.0625 316108.4375 349007.875 257413.0469 337726.25 385990.625 390517.9375 206343.9688 436389.5313 479563.3125 425395.2813 318168.375 327856.2188 426278.0625 377548.5313 254465.4531 323749.25 350667.4063 394040.3438 252091.2969
FA (19:1) 171809.7813 328422.2813 441918.625 333363.6563 183610.9531 294870.9063 364809.8125 216106.9844 278246.4688 323911.8438 419791.8125 311223.25 272778.625 256527.2031 550238.0625 308381.125 223298.0781 281497.375 353591.75 244503.3438
1-Stearoylglycerophosphoserine 181194.75 277174.0938 386852.2188 276881.7813 128909.125 207091.1875 209684.1719 239488.75 236799.4063 245144.875 312422.125 253474 210988.0781 289669.7813 325834.9063 259207.0313 194701.625 268506.1563 370491.9688 304534.5938
Alpha-Linolenic acid 1497200.75 1938065.875 2364216.75 1585917.5 1016913.813 1666320.25 1972465.25 1332848.125 1416672.25 2281916 2694739 1617879.625 1217784.625 1860525.375 2422353.5 1581636.75 1335146.875 1439947.875 1905658 1263718.625
PE(36:3) 1303550.125 2062717.875 2100384 1945200.25 1498526.875 1917044.375 1273680.125 1629388.625 2123416 2188954.25 2376547.25 1801155 2104227.75 2575983 2476570.75 2070429.625 1588193.375 1832189.875 2137219.75 1414997
Eicosenoic acid 132758.8125 303372.3125 412938.2813 375551.25 202122.8594 197931.6563 296362.4375 237588.4531 264683.0625 322572.625 415968.4688 289362.0938 237725.9219 305929.4375 383343.9375 234048.4375 158159.9063 286822.0938 295994.3125 194682.2656
PC(15:1) 73508.73438 212072.7031 210878.125 246412.875 135115.6406 150279.1719 227125.2969 180609.8906 138999.3281 312174.4688 296976.125 228050.1406 124078.8438 223258.2031 276420.8438 181810.2813 145485.8438 164756.5 225160.5313 167772.6094
1-Stearoylglycerophosphoinositol 365698.9375 531574.5 706806.75 737698.9375 320579.7813 406880.4063 938340.125 670152.125 556895.5 696332.875 1093732.75 1005879 817097.5 1016067.875 1527996.875 1176710.625 747518.25 934306.25 1212717.125 761531.3125
FA methyl(16:1) 535809.875 664175.5625 927915.625 639356.875 402357.1563 594397.1875 815645.0625 403233.375 569322.6875 1073034 966552.375 702020.9375 377095.6875 743491.75 1096924 577727.75 496058.5938 517133.9688 637784.9375 287708.75
Palmitoleic acid 1342039.375 1703553.25 1988776 1633168.875 843658.625 1120635.25 1916388.75 1107433.5 1302435.625 2290205.75 2622717.75 1652438.875 909209.4375 1847070.625 2360418.75 1558915 921109.75 1158470.25 1561180.375 1033865.125
"2,5-dimethyl-tridecenoic acid" 81042.1875 153042.6563 229342.2188 168061.75 113371.6953 0 142489.9375 120844.7734 89828.71094 177358.6563 134941.7344 202163.7813 82594.64063 120252.1172 189513.0781 113648.8125 122673.9688 170804.6406 144741.4375 174223.75
LysoPG(18:1) 262829.4688 519030.25 871204.125 622907.875 261742.7656 330278.0938 678625.25 375222.5938 431638.0313 724519.6875 980691.5 506384.4688 454850.1875 724695.1875 832887.3125 665807.5625 552671.375 619045.125 616385.6875 432598.5313
Farnesyl pyrophosphate 158405.5938 230791.6563 294209.9063 206231.2344 102883.3047 121134.4141 312661.9375 187996.6094 285851.9063 271048.4063 393518.8438 221601.375 264966.125 293830.0938 371504.4375 249694.375 167798.375 0 0 0
1-Stearoylglycerophosphoglycerol 504289.5313 1057062.75 1784021.375 1160382.875 432693.9375 647291.1875 1329319.25 839882.3125 863039.9375 1196454.75 1914605 1281173.75 1405079.5 2053571.625 2847284.25 1958457.875 1102215.25 1299358.875 1546889.375 988572.5
"2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan" 1119737 295113.375 204156.4063 229414.4531 202580.4531 234016.6719 120765.2813 0 282750.5313 340881.6563 218758.5938 195863.3125 214447.3125 709110.3125 164511.125 0 407841.3438 532740.125 264161.4688 0
LysoPG(16:0) 406051.4375 825730.625 1061284.625 835584.625 281502.9688 401897.5313 752269 452471.3125 719000.0625 826648.75 1178586.375 879274.375 553440 967281.625 1128526.75 854257.125 695213.625 817895.25 699620.25 440086.5625
Taurine 34629.94531 31901.6582 34605.07031 29839.41016 29052.19531 30500.37891 23971.47852 31844.22266 36231.02344 41648.59375 32037.18945 127670.1172 42398.21094 35066.60547 60773.77344 20612.71875 84376.89844 153607.0781 42465.20313 29310.75391
N-(2-hydroxyhexacosanoyl)-eicosasphinganine 104622.1797 94547.98438 123000.5547 105190.7734 100452.6016 107858.3516 114543.7891 109886.4375 146299.5625 58828.41797 108997.2578 103243.3828 120863.6641 106803.9297 110971.2891 95112.64063 148798.6563 119722.7813 97106.51563 105669.1094
Cer(d36:0) 240703.9219 276264.9063 130911.0625 240035.1094 301321.2813 322594.4063 211924.0781 199778.2813 182999.5469 255377.2188 211039.6406 216544.6406 260629.6563 208358.9219 214391.4375 241138.7656 331170.3125 420683.625 202153.9531 205387
N-Palmitoylsphingosine 891226.5 1043737.313 1471111.75 1413802.375 1129153.375 1282915.375 1647251.125 1495995.75 1094629.125 1022459.938 1655836.375 1421848.875 1032698.125 1055915.375 1660119.25 1466257.25 1055000.375 1263893.75 1625443.625 1353898.125
LacCer(d32:0) 384316.3125 560217.5625 656024.625 430412.9688 563371.125 588669.8125 600922.75 514826.2813 613379.625 659808.0625 632927.75 584518.125 527978.25 625430.25 715965.375 521838.5938 519647.5625 471616.5625 531495.9375 371855.1875
Vitamin A 453916.2813 865354.875 1290684.875 981033.125 813934.375 1077643.875 1375680.75 990708.5 940770.6875 900096.875 1200892.75 1046748.625 736396.625 840212.0625 1301211.875 984136.9375 729836.75 899838.5 1064240.5 867003.125
13-cis-Retinal 328470.4375 565289.9375 766558.125 656222.4375 626792 601699.375 794504.875 665919.5625 614471.6875 649377.8125 801093.75 623758.3125 459126.3438 528857.1875 808263.375 659109.75 556621.4375 657090.3125 680820.1875 591538.5625
2-dehydropantolactone 108584.8125 178307.0625 125914 156901.2344 161855.9688 207554.2031 173546.9063 190914.9688 166573.9063 158711.6875 178010.8125 170186.7344 163407.1563 184304.0313 175414.5625 169795.5625 187327.1719 163529.1719 171002.1094 195736.2031
Maleic acid homopolymer 187650.0938 135564.6563 82018.15625 291681.3125 196153.7188 307348.5625 99877.47656 146939.4688 105030.8906 261272.4219 124305.6328 203047.6406 388365.125 109559.0391 85930.42188 188336.75 408187.7188 72628.74219 307342 151636.4219
7-oxoheptanoate 168714.7344 183468.4063 220659.6875 509181.4375 145387.4531 189614.9375 265256.375 250823.2344 163323.4844 210721.8281 265407.5313 329213.5313 170884.6719 210231.1875 244226.1563 265914.1563 720306.125 178546.2031 340656 204401.9063
4'-Phosphopantothenate 555524.5 988351 1118528.875 785305.1875 933318.0625 1264080.75 959005.625 718794.6875 1128428.625 1809678.375 1210615.875 848912.5 936114.6875 1437769.125 1019939.938 703969.4375 719713.8125 804862.875 776682.5625 542159.8125
Folic acid 200577.9375 83040.30469 81388.95313 71937.53906 65354.13281 81405.21875 82712.89063 46176.02344 88029.19531 123121.5156 80769.86719 68928.70313 79952.33594 127780.4609 74465.60156 45804.96484 64866.67969 75017.84375 66893.54688 45351.44922
"4,5-Dihydroorotic acid" 5143237 12300000 8099657 7783803 1450128 2355697.5 556794.75 528315.25 128820.7266 138664.6563 66768.88281 64309.75781 115873.5859 139855.9219 87760.42969 77327.03906 211694.875 238928.9531 81062.78125 71932.64844
Orotic acid 1025412.25 2544047.25 4514536 2178629.5 2226399.25 4944551.5 2104681.25 1344287.5 176652.9531 482876.4063 345927.875 167957.7656 225395.3438 616998.625 229276.6719 196766.5469 449393.1875 595899.4375 353766.375 215041.9531
dTDP 0 0 61227.10156 0 174246.5781 175944.8125 107329.4844 90253.0625 128714.0078 126125.3047 91734.96875 95304.28906 112348.3281 135629.4531 92885.96875 88625.22656 142152.8594 109158.1719 75711.60156 74090.67188
Thymine 313239.3125 491260.4688 557464.75 318273.875 287107.4375 593295.6875 536702.8125 332851.7813 248548.0781 688450.8125 554695.75 325633.4375 298058.125 658051.1875 584239.5 397622.2188 175475.7188 192920.3438 209400.7188 132613.7969
XDP 28201.27148 84782.4375 104707.1953 97612.79688 57155.05859 89002.72656 88952.48438 86845.52344 53954.74219 139694.375 63602.76172 78711.83594 61664.64844 69072.53125 60118.20703 66013 65431.37109 77849.32813 127925.9688 100484.0547
Uridine 0 161405.3594 196858.6563 140602.7656 140715.1875 340597.8125 366336.3125 188584.5469 150731.0625 335653.9688 386264.8438 219478.5156 120771.0938 267553.4063 416396.4063 257058.3906 102641.2266 129384.6797 278415.3438 165559.9531
dADP 50647.20703 52769.81641 77173.01563 61538.24609 82801.0625 62733.08203 69781.71094 49264.33203 81695.1875 81569.46094 77009.08594 51161.875 57376.51563 70142.21094 65403.33594 37712.39453 59903.33203 61861.30078 55624.65234 33092.35156
CDP 33327.83984 36774.55469 49649.71875 30951.21094 131846.1875 89926.5625 77147.24219 61835.62891 148631.1719 122337.2109 75095.53125 56414.36328 118994.1719 128446.0859 85419.59375 51441.01563 124180.3438 109119.3594 114072.3125 78267.375
Guanosine diphosphate 92198.23438 53538.48438 162032.9531 58957.9375 89303.0625 96191.21875 126569.4375 66995.08594 168549.9688 92677.42969 100729.2578 66423.36719 124606.9766 125664.875 101794.1563 74554.20313 139731.5156 120647.4844 125395.0313 92952.73438
Uridine 5'-monophosphate 1430764.375 2830624.75 3194090.5 2275190.5 4480541.5 6801194 5717280 4093748.25 5549650.5 8996618 6270039 4667952.5 4448231.5 6205956 5343769.5 3983449 4374615.5 5349296.5 5222667.5 3563293.25
Adenosine diphosphate ribose 105873.5547 203589.0469 348658.4688 192585.5156 98849.39844 187795.7188 252622.9531 196260.2813 166027.1563 272497.5 275780.0313 208432.1094 109469.3047 285513.0938 349584.2813 224808.2344 138556.0938 162472.4688 265218.9063 118099.0313
Uridine 5'-diphosphate 140074.375 90759.76563 166479.4063 70989.63281 607553.4375 501763.8125 284964.625 200456.9844 862118.125 838349.125 341072.4375 287244.9063 659962.625 624629.6875 339278.1563 283665 614769.4375 570301.1875 458246.9688 332062.1875
Uridine triphosphate 23458.08984 0 40251.13281 0 74078.10156 60881.77344 60408.00391 41367.03516 167516.7188 92404.46875 75048.125 43611.11328 131686.4375 112945.9922 61797.05469 54566.05469 130836.5703 102931.3672 96032.07813 67594.16406
dUMP 36918.50781 90562.60938 74553.28906 33829.03516 34746.19141 88689.24219 61969.06641 33262.80078 38888.24219 162478.0156 108525.3359 70641.3125 46005.11719 120601.6094 121961.4609 58268.48828 0 0 0 0
Thr/Ser 59350.49609 107369.5781 61799.28125 89661.875 62452.94141 68430.82031 78106.80469 43292.23047 150345.9844 205658.3281 86644.25 100671.4375 126086.2891 199551.5469 99307.01563 92319.60156 153875.875 165401.0156 131914.0313 77111.07031
Ile/Phe/Pro/Pro 173141.3438 423757.5 0 615656.0625 531519.8125 347735.75 389386.5625 664654.0625 299917.375 441411.2188 150964.6563 383803.2188 587852.875 237902.2188 298434.4375 571041.4375 223235.8438 118314.3359 279015.3438 542211.0625
His/Ile/Lys/Met/Pro 625599.125 202431.3594 205557.6094 118741.4297 163875.8594 247857.5 206361.0156 89689.28125 0 364379.9375 0 107410.7969 0 440704.9063 0 0 295613.8125 241095.1094 249659.6406 137397.5938
Cys/Cys/Asp/Asp/Thr 71512.32031 69710.35156 99911.89844 78350.08594 85126.5625 128583.6953 97957.45313 97138.54688 79481.3125 71311.39063 70657.57031 63794.46484 68853.23438 98233.34375 75830.49219 66690.48438 115151.5938 113081.6719 117299.3594 88740.01563
Cys/Cys/Cys/Asn/Tyr 4003398.75 1089695.875 1183571.125 727900.875 796506.4375 1447952 1114968.625 597846.5625 650154.375 1256048 912988.625 514897.625 652034.625 3059835.25 928855.0625 545791.0625 1577402.875 1881108.5 1197335.125 776298.5
Ala/Met/Asp/Tyr 53100000 4016756.25 3911665.75 2230457.25 2521805.5 5314117 3690382 1904058.5 1451644.125 5918020.5 2370675.25 1687763.25 1618960.875 31600000 2418553.75 1278957.125 6613587.5 7377137 4280000 2546499
Ala/Leu/Thr/Ala 69609.125 158677.8125 161345.0469 124552.6406 163431.5781 247993.6406 129107.2266 81378.20313 128969.7109 201959.5313 111375.2813 96222.25 159235.7969 187771.7188 141087.7031 118963.8438 135564.5781 187357.0781 169003.7031 94856.97656
Cys/Leu/Cys/Tyr 5805939.5 480956.1563 368601.0313 257225.5 287386.2813 587473.4375 391982.4375 214190.5469 139255.6875 714752.375 270522.125 213714.7031 207085.9375 3253305 278682.125 144579.7188 748160.8125 1016193 519596.8125 280249.3125
beta-aspartyl-L-leucine 52198.0625 82663.75 88922.08594 83283.25 84403.26563 119135.9844 85321.23438 77114.35938 74845.54688 82544.60938 101993.2031 83819.13281 77930.76563 84233.69531 106767.0469 78881.29688 111537.4219 139832.5469 108439.3984 79895.26563
Met/Ser 675820.625 255126.4688 269717.2188 224353.625 202017.4219 292943.0313 226479.4219 187302.7031 223013.875 232198.5 217574.7656 186706.7813 181336.3125 531688.0625 248236.75 177505.2813 237908.5625 259258.8594 256011.125 219078.9063
Gln/Leu/Lys/Tyr 745842.9375 604456.75 775136.625 654466.5625 610494.5 728748.125 786695.875 689360.625 689921.8125 750171.6875 712577.25 677859.4375 606415 758728.125 647253.4375 599401.25 669766.6875 607948.125 687747.3125 675192.4375
Ala/Asp/Ile/Ile/Gln 324930.2188 267435.8438 304166.6563 260137.2344 225760.2344 240231.9375 249216.9531 268204.2813 275181.8125 248350.6406 203135.0156 269221.5625 268829.0938 264443.6875 266392.3438 227197.2188 219683.4688 215375.5625 302109.9375 234861.6563
Ile/Lys/Ser 121812.5234 248907.4531 128534.0859 86249.9375 169862.4844 217109.1406 98741.51563 72109.24219 181884.9688 221691.2344 101723.0703 76031.07813 152311.7031 195955.3594 89373.92188 46642.67188 137278.125 127929.2422 45266.83594 39760.71484
Ala/Leu/Lys/Asp 34762.10547 78122.89844 98687.23438 60305.10938 64992.26172 61880.83203 59018.07422 55801.11328 57971.90234 77483.82813 76077.94531 40393.06641 44590.14063 57552.01563 57524.81641 37972.92188 40901.34766 56996.52344 46237.26953 27750.39258
Arg/Asp/His/His 159972.4219 184471.0781 141953.8594 156072.3125 155416.75 163405.8594 163597.5 176861 150605.5938 170510.7031 180016.4531 188360.5469 160109.0469 147538.5 212583.4844 165769.5 156360.2813 131552.9531 147149.5 184489.1563
Glu/Ile/Ile/Ile/Ile 0 294533.5 50910.82031 497044.0625 176346.7813 169679.0625 82227.79688 189680.5313 53282.25781 366569.7813 34205.60938 212929.6719 52961.16406 0 37436.16797 82048.53906 69068.42188 147214.4688 123971.3828 195894.1563
Ala/Asp/Gly 50866.90234 56931.16797 114809.2266 58871.78125 68600.25 89359.57031 94351.73438 68345.875 81183.26563 93225.72656 89622.17188 87463.65625 74327.52344 89196.64063 87304.04688 71177.875 39198.91016 76253.50781 92303.375 63360.82422
Ala/Cys/Ile/Ile/Tyr 492361.0938 1038022.875 965722.5625 1001083.75 664705.0625 803105.125 1197628.25 666101.3125 593098.75 916624.8125 1235764.625 933734.25 627623.3125 729835 1035039.125 842204.375 521274.9375 586399 728834.6875 551856.6875
N2-gamma-Glutamylglutamine 0 73059.07031 94051.58594 61836.51172 55700.25391 60154.17969 74211.70313 49342.88672 67189.85156 73072.67188 69959.625 63884.76172 63509.08203 83241.61719 58706.62891 44223.13281 72862.3125 62739.72266 49312.88281 52230.57813
Ala/Phe/Pro/Thr/Trp 166689.9688 331846.3125 380149.5938 267030.7188 220003.75 254715.6875 341127.9688 210819.9063 208903.7188 271638.3125 436086.0625 264538.0938 246645.6719 218172.6094 463673.3438 266023.875 132915.8438 180174.5469 189773.1094 186587.7031
Ala/Cys/Cys/Lys/Lys 379854.8438 814853.625 663623.5 630002 535463.8125 605355.3125 639259.0625 456746.2188 574258.8125 809995.3125 732902.875 458177.9688 617771.4375 759483.75 782274.5625 640617.125 830440.9375 1083800.25 928780.8125 397454.1875
Ala/Glu/Ile/Pro/Thr 921016.6875 1724900.5 1631782 1551344.625 1282222.625 1204305.875 1235507.375 1123549.25 1443518.875 1545483.25 1415385.125 1186384.875 1236172.125 1618595.75 1442800.625 1103844.625 1990060.625 1873705 1478590.75 1197999.75
Asp/Gln 22519.1582 37546.99609 28856.60547 35389.21484 32062.68164 37987.01172 32671.69141 24852.89844 36069.76953 58588.67578 27239.07031 27593.04297 28488.13672 46000.94531 43760.15625 0 44084.67188 33880.60156 34320.55859 0
His/Lys/Arg/Arg/Tyr 121133.5078 140404.5781 179650.3906 151713.5781 131882.7188 151982.1875 136987.9531 158920.8438 174016.1875 195301.3438 157983.4063 182912.5 148796.0469 147238.7188 122035.3672 162242.9219 188268.25 135129.5469 149859.1406 158324.125
gamma-Glutamylvaline 52342.85156 108945.8594 132268.9844 80365.96094 70297.96875 80402.46094 76876.375 51426.15625 87982.69531 77739.10156 109663.9063 81239.41406 52224.70703 75669.66406 113120.8516 56940.35547 73473.85156 114944.1484 80608.46875 67569.88281
Asp/Met/Asp/Gly 38304.60938 71211.46094 69795.82031 58068.36719 37540.48438 41399.52344 41697.61328 37256.20313 51125.11719 76302.02344 47750.66016 36596.75 38241.51953 45568.07422 37999.71875 29947.35352 0 0 0 0
Ile/Ile/Ile/Ile/Ser 2048628.375 739648 901391.5625 688816.75 466198.2813 753514.9375 630005.5625 461254.4688 606169.0625 1197003.75 723063.3125 593524.8125 431382.7813 1366790.75 626254.4375 427943.7813 797085.5625 933755.75 777555.125 585015.375
Asp/Asp/Ile/Met/Arg 43903.15625 22489.06055 46840.71094 0 37659.07813 37580.30078 34984.99609 31634.7207 46559.03516 76169.8125 41203.95313 30522.78516 37467.80469 35004.42578 33246.94531 0 45403.58203 48036.53125 36798.82031 21258.43555
Asn/Cys/Ser 72514.59375 44549.82813 65412.66016 73276.52344 75642.42969 49661.55859 57697.91797 56531.98047 125521.0234 74131.64063 68699.15625 66043.46875 68416.80469 55631.84766 77557.42188 39749.57031 106787.1016 79726.67188 46122.02344 39959.95703
Ile/Val 125594.1328 234414.1875 171536.2344 211449.4844 120451.2266 123360.0625 191044.0313 138442.1719 201487.5156 239194.125 208625.9375 165911.25 179180.5313 271900.5938 204021.9219 169185.0625 291898 359793.625 377748.4063 220646.7344
Cys/Cys/Asp/Gly/Ser 80263.78906 86103.96875 182834.5469 296966.4375 71045 102738.0781 107071.6094 93480.5625 77191.49219 101331.2891 121522.0234 238150.2656 90284.17969 99125.80469 157163.4531 112333.4766 197303.7031 78989.17188 118751.1406 93486.02344
Ala/Asp 56430.89063 142530.5313 88526.40625 90266.28906 45698.32031 67486.60156 74445.19531 47792.02734 72308.25781 89736.41406 108815.7891 80596.80469 65652.60156 104070.2031 85737.15625 75032.8125 121490.1328 170443.3438 118138.6797 104960.5469
Glu/Lys 57227.92969 105463.2891 103853.8984 89449.44531 60382.48438 74064.46094 66145.41406 53339.53906 99465.59375 107202.25 86337.01563 89712.25 82348.90625 123574.8203 71800.16406 77973.21094 105338.9531 136120.3594 74752.96875 65224.58203
Ile/Ile/Ile/Gln/Val 497359 181457.7031 136935.8281 150441.7188 104465.9219 163284.7344 131589.8125 108259.25 113228.9063 371372.0938 166313.0156 130164.6641 101754.1563 324080.2188 130273.7578 102265.2656 163689.5 179265.7188 153993.1875 111330.625
Lys/Ser 45251.83984 95411.54688 55576.14453 61440.625 44950.16797 52658.30078 52771.75391 47445.84375 88055.05469 108275.4844 62263.60938 69786.60156 66232.98438 110303.9297 83886.41406 72652.05469 112654.9766 139929.7188 124395.7031 78214.44531
Ala/Ala/Asp/Tyr 69418.34375 133363.1563 121563.8203 121058.8281 41355.97656 76163.08594 78641.89844 72898.10156 110702.1953 150406.7813 124630.1328 110169.7266 107774.5313 110182.2188 111191.6953 62341.66406 210341.6094 227696.8906 160414.3125 118831.3438
Ile/Ile/Ile/Ile/Lys 125662.2344 113931.1797 114332.4531 70786.41406 29243.58594 45071.82031 46854.55859 25373.55078 62372.07422 89709.92188 72697.5625 51705.17969 47381.81641 95770.59375 67642.21094 41512.5625 64636.71094 71295.92969 47655.15234 32280.98828
Leu/Gly/Ser 56428.875 116781.0703 111660.8516 101571.4609 35854.35938 32221.25586 34003.82813 24191.39258 56643.19141 83870.125 60367.46094 48649.60156 41006.50391 55756.15625 44085.95313 36026.28125 33833 41121 33549 23389
Ala/Glu/Ala/Glu 0 78994.92188 89305.21875 94643.5625 0 62104.46094 63684.38672 60174.92578 83871.71875 99952.21094 130837.9297 99699.10156 56187.90234 76115.92188 76624.22656 56832.98438 119674.2656 136861.5156 85958.24219 51384.80469
Glu/Gly 71794.375 128512.4531 145033.0781 99375.46094 41838.1875 47513.99219 62708.50781 46473.17578 108564.1719 206669.1719 96095.07031 86145.17969 72444.39063 97849.99219 75266.27344 54900.36719 112425.1641 137325.9531 97566.71094 82702.20313
Ala/Glu 0 52268.64844 42081.97266 47171.5625 17552.76758 25291.57813 30979.73633 0 46964.6875 77836.24219 59503.97266 50617.4375 33811.16406 70545.21094 50040 36616.94531 77810.44531 81351.01563 63247.43359 33281.90234
Gly/Ser 0 106233.375 123030.8672 87741.48438 0 36978.74219 40647.0625 0 69089.72656 123878.5 56842.89453 52439.18359 49079.80469 74778.92188 69408.1875 45841.72266 75169.60938 76205.11719 59369.03125 44299.59375
Glu/Glu/Lys/Pro 32705.47852 57654.57813 83406.96875 59727.68359 0 0 30995.07813 26374.05469 55929.25 66001.03125 63507.43359 67413.91406 49837.90625 51406.38281 50784.75781 46036.16797 142976.5469 154397.3125 114592.9531 71729.95313
Asp/Ile/Ile/Ile/Ile 98573.5625 41055.90625 53514.67188 82603.39063 42630.86719 93158.90625 97663.96875 84449.70313 161034.625 857486.875 176884.6563 226028.4688 82945.27344 243815.9219 101575.7344 95395.60938 80922.97656 86583.72656 89242.57813 73937.96875
Ala/Leu/Trp/Ser 592910.25 628881.875 345520.0625 717150.6875 205255.0156 214698.3281 169114.8906 245624.1563 1282317.5 1256152.5 434615.625 1038617.563 887781.0625 760684.6875 185155.9375 455878.2813 4955707 5595452 3164601.25 2462680.25
Ala/Ala/Ala 0 66655.91406 0 64381.87891 0 0 0 0 75266.57813 99768.10938 85785.07813 102243.2422 84493.85156 162601.0781 62337.82422 44489.375 92593.02344 136901.7813 88758.75 75622.46875
4-Hydroxybenzaldehyde 6244144.5 4084245.25 3626471.25 7924684 11500000 18500000 14300000 12600000 3672097.25 6384818.5 4551682 5575999.5 7341693.5 6548344.5 3300461.5 5835808.5 16300000 11200000 13300000 11300000
C11354 617443.25 570744.5 730129.375 705779.625 850479.0625 499814.5625 778855.5625 627151.8125 594019 573231.3125 557744.4375 733517.3125 689937.8125 642645.25 669489.125 721280.125 864398.4375 829399.8125 642169.625 578548.5
Azelaic acid 143439.5781 180372.4688 190395.9063 197794.7031 190555.4219 124656.125 273927.0938 201579.6406 172257.8438 168124.0625 165340.4219 271109.5938 160935.9219 148395.5156 183453.4219 171677.8281 244708.0313 258782.5625 215211.4844 221210.5313
"trans-Cyclohexane-1,2-diol" 172969.0469 239470 290918.9375 289938.375 144860.0625 296016.25 335951.2188 279140.4375 260981.1875 255195.7188 334580 247916.2656 247879.6094 297160.1875 249048.6094 270373.9375 291592.8125 138160.7813 385606.0625 230733.1406
Galactose 242382.375 582778.4375 418032.7813 363480.9375 395228.625 845953.375 536801.125 376943.4688 379471.4688 680219.5625 410268.5938 374395.7813 443715.0313 788897.25 452828.3125 343176.125 335684.0625 538243.0625 369773.0313 254237.9219
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Retention time Mass KEGGid HMDBID Lmid InchiKEY
Atovaquone 3.464565138 366.1020756 C06835 HMDB0015249 0 KUCQYCKVKVOKAY-CTYIDZIISA-N
Blighinone 17.39043148 330.036987 0 HMDB0030643 0 YFUQJMOETZJFHO-UHFFFAOYSA-N
Heterophynone 17.34600677 454.2350274 0 0 LMPK12113397 BHQQDOAHSFFCFD-UHFFFAOYSA-N
N-Decanoylglycine 4.476366693 229.1677556 0 HMDB0013267_HMDB13267 0 WRRYZYASRAUROW-UHFFFAOYSA-N
"2-Deoxy-2,3-dehydro-N-acetylneuraminic acid" 12.63193417 291.0953839 C04580 0 0 JINJZWSZQKHCIP-IUSKBOIHSA-N
N-Nonanoylglycine 4.600784258 215.1520778 0 HMDB0013279_HMDB13279 0 JXDFEUKNHBHUCP-UHFFFAOYSA-N
"3,4,5-trihydroxy-6-{[3-(hydroxymethyl)-1-oxo-1H-isochromen-7-yl]oxy}oxane-2-carboxylic acid" 14.96843333 368.0748139 0 HMDB0128633 0 VTPPXCWEZVDYJO-UHFFFAOYSA-N
malyl alpha-D-glucosaminide 15.34023995 312.1170339 0 0 LMFA13010058 DFSUVSNIIHLGAX-NKQVSKEESA-N
"GDP-3,6-dideoxy-D-galactose" 12.65724252 573.0871675 C05136 0 0 GRUFZTGABLSDFG-PHMHICHTSA-N
alpha-Irone 3.654474188 206.1670873 C09690_C11350 HMDB0035631_HMDB0061831 0 JZQOJFLIJNRDHK-CMDGGOBGSA-N
2-isocapryloyl-hydroxymethyl-gamma-butyrolactone 4.604270963 242.1518061 0 0 0 REAWNMHCBIUKLZ-UHFFFAOYSA-N
(acetamidomethyl)phosphonate 14.95317045 153.0191141 0 0 0 FDNUAHPLMXZWLS-UHFFFAOYSA-M
Glutamate methylester 9.756437253 161.0689104 C05016 0 0 SEWIYICDCVPBEW-BYPYZUCNSA-N
"(1R,3S,4S,6R)-6,9-Dihydroxyfenchone 6-O-b-D-glucoside" 4.608238598 346.1628291 0 HMDB0033222 0 QZAWDTYMSDWVFW-UHFFFAOYSA-N
Ethylene brassylate 3.808849532 270.1833815 0 HMDB0040459 0 XRHCAGNSDHCHFJ-UHFFFAOYSA-N
9-Hydroxygeraniol 3.840921073 170.1306466 C17621 HMDB0038744 0 PREUOUJFXMCMSJ-KWNZIKDBSA-N
Corchoionol C 9-glucoside 3.937684297 386.1935428 0 HMDB0029772 0 SWYRVCGNMNAFEK-AATRIKPKSA-N
Garcinia lactone dibutyl ester 4.320153787 302.1368212 0 HMDB0040462 0 TYDSJOYVIREIOH-UHFFFAOYSA-N
Nonate 6.26986238 188.1048125 0 HMDB11717_HMDB0011717 0 FNZSVEHJZREFPF-ZETCQYMHSA-N
Inositol cyclic phosphate 17.69746107 242.0193656 C04299 HMDB0001125_HMDB01125 0 SXHMVNXROAUURW-FTYOSCRSSA-N
sulfoglutathione 19.81134753 387.0408231 0 0 0 WVRBCFLALSFRAF-UHFFFAOYSA-N
Monoethylhexyl phthalic acid 3.467812857 278.1517257 C03343 HMDB13248_HMDB0013248 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N
"2,6-Dimethoxyphenol" 4.029112397 154.0629805 C10787 HMDB0034158 0 KLIDCXVFHGNTTM-UHFFFAOYSA-N
"(3S,5R,6S,9x)-7-Megastigmene-3,6,9-triol 9-glucoside" 4.0429262 390.2252172 0 HMDB0041176 LMFA13010057 MRPDHXXPDCVBPQ-AATRIKPKSA-N
Picolinic acid 15.40797387 123.0320926 C10164 HMDB02243_HMDB0002243 0 SIOXPEMLGUPBBT-UHFFFAOYSA-N
Jasmolone glucoside 3.879697142 342.1677904 0 HMDB0032870 0 NGPYRFLYLKLRDH-SNAWJCMRSA-N
"2,7-Anhydro-alpha-N-acetylneuraminic acid" 13.20748562 291.0953936 C04521 0 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N
1(2H)-Isoquinolinone 6.510278337 145.0527251 C06324 0 0 VDBNYAPERZTOOF-UHFFFAOYSA-N
Furfural diethyl acetal 4.010952388 170.0942492 C14280 0 0 SEILDMUKBMYIEZ-UHFFFAOYSA-N
A-Ketoglutaric acid oxime 8.511025878 161.032273 0 HMDB02467_HMDB0002467 0 RSXBEVMDACDZRB-ZZXKWVIFSA-N
Glycerol tributanoate 4.175472863 302.1729661 C13870 HMDB0031094 0 UYXTWWCETRIEDR-UHFFFAOYSA-N
Prenyl glucoside 7.516081808 248.1260802 C09808 HMDB0031876 0 GQJQCKUJCHMTNF-UHFFFAOYSA-N
"Glucosyl 10x)-10,11-dihydroxy-2,6-farnesadienoate" 3.924959033 432.2357283 0 HMDB0037823 0 MSRVZJWXQUEINS-WAAHFECUSA-N
Triethyl citrate 5.905845597 276.121317 0 HMDB0034263 0 DOOTYTYQINUNNV-UHFFFAOYSA-N
ascr#7 3.985609545 274.1416982 0 0 LMFA13040006 GGHOMCWJOMBZEK-LHYQPRBASA-N
bhas#18 4.058640632 348.2146586 0 0 LMFA13040051 NJSZAOQCCDFSCR-DZGCXMPZSA-N
Ethyl 3-oxohexanoate 7.50728238 158.0942028 C02975 HMDB0031307 0 KQWWVLVLVYYYDT-UHFFFAOYSA-N
Ethyl pyruvate 4.015582857 116.0473924 0 HMDB0031643 0 XXRCUYVCPSWGCC-UHFFFAOYSA-N
4-hydroxy-5-methyl-2-propyl-3(2H)-furanone 4.135835215 156.0785746 0 0 0 DBYQGTLFSQKPCA-UHFFFAOYSA-N
12-Hydroxy-13-O-D-glucuronoside-octadec-enoate 3.877514278 490.2775854 0 HMDB0060118 0 WDJRXGFYLUIKBX-GRIBZEQKSA-N
trans-Carveol glucoside 3.966850972 314.1729514 0 HMDB0029848_HMDB0029849 0 IPOIBBMZOXJYFV-RMPHEQRESA-N
6-Epi-7-isocucurbic acid glucoside 3.964327132 374.1940868 0 HMDB0029782 0 GJZJZRWFRZFTEE-ONEGZZNKSA-N
potassium dihydrogen phosphate 14.71726243 135.9328367 0 0 0 GNSKLFRGEWLPPA-UHFFFAOYSA-M
Carboxymethyloxysuccinate 16.49992336 192.0271353 C03600 0 0 CIOXZGOUEYHNBF-UHFFFAOYSA-N
"2,6-Dimethoxy-4-propylphenol" 4.089278587 196.1098851 0 HMDB0036226 0 YHEWWEXPVKCVFY-UHFFFAOYSA-N
"glucose-2,3-diisovaleroyl-4-isobutyrate" 3.946821913 418.2201343 0 0 0 ISYPDEFEILHARP-RTYWCGIJSA-N
"5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one" 6.302835678 158.0579396 C04815 0 0 JJEJEUFVVGEVHG-INEUFUBQSA-N
"trans-p-Menthane-1,7,8-triol 8-glucoside" 5.782313238 350.1937629 0 HMDB0034784 0 PHDIOUHOXBJRFB-UHFFFAOYSA-N
Secobarbital 4.598177112 238.1317152 0 HMDB0014562 0 KQPKPCNLIDLUMF-UHFFFAOYSA-N
3-propylphosphoenolpyruvate 17.5989755 210.029279 0 0 0 LBHRVXNJFHUZKK-UHFFFAOYSA-N
Cyclic ADP-ribose 13.76432499 541.0602915 C13050 0 0 BQOHYSXSASDCEA-KEOHHSTQSA-N
1-O-dodecanoyl-D-glucopyranoside 4.031876657 362.2301947 0 0 0 HABWUWJGNVZVPU-LHKMKVQPSA-N
1-thio-beta-D-glucose 8.950532345 196.0406266 0 0 0 JUSMHIGDXPKSID-UHFFFAOYSA-N
Drotaverine 3.346300478 397.2251042 0 HMDB0015669 0 OMFNSKIUKYOYRG-MOSHPQCFSA-N
monate A 3.958134773 344.1831608 0 0 0 IUBMRJVNZLQSHU-YBDOKYOQSA-M
selenium dioxide 14.64158834 111.9064642 0 0 0 JPJALAQPGMAKDF-UHFFFAOYSA-N
cis-4-Hydroxycyclohexylacetic acid 5.8888595 158.0941395 0 HMDB00451_HMDB00909_HMDB0000909_HMDB0000451 0 ALTAAUJNHYWOGS-LJGSYFOKSA-N
Pipercyclobutanamide A 2.926842862 570.2721014 0 HMDB0036360 0 MWYIPUPDBMGRSR-KSMSJBKCSA-N
Neryl glucoside 4.446616655 316.1887152 0 HMDB0029346 0 RMMXLHZEVYNSJO-XFFZJAGNSA-N
glycerophosphoserine 15.58090962 259.045882 0 0 0 ZWZWYGMENQVNFU-UHFFFAOYSA-N
Beta-Glycerophosphoric acid 14.10098606 172.0136451 C02979 HMDB0002520_HMDB02520 0 DHCLVCXQIBBOPH-UHFFFAOYSA-N
2-Phenylethyl beta-D-glucopyranoside 3.971022397 284.1262163 0 HMDB0029819 0 MLRIJUWUQTVDQE-UHFFFAOYSA-N
Cysteinosuccinic acid 17.70853318 237.0308078 0 HMDB0029418 0 XPKKFTKCRVIDAG-UHFFFAOYSA-N
Hydroxypropanedioic acid 18.47032372 120.0059042 C02287 HMDB0035227 0 ROBFUDYVXSDBQM-UHFFFAOYSA-N
"2,5-Didehydro-D-gluconate" 21.79474192 192.0270896 C02780 0 LMFA01050471 RXMWXENJQAINCC-DMTCNVIQSA-N
"2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid" 5.846395552 239.079636 0 HMDB0131468 0 UFBSPOIKQBQXCT-UHFFFAOYSA-N
"Polyethylene, oxidized" 4.476694743 244.130973 0 HMDB0032472 0 AZUZXOSWBOBCJY-UHFFFAOYSA-N
2-(sulfooxy)acetic acid 20.10106672 155.9728265 0 HMDB0124940 0 KHEDIYCQDPMFKF-UHFFFAOYSA-N
"5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate" 3.567487153 240.1362784 0 0 0 PTOAZNZPJAHUEF-QISWUMQESA-M
Phytuberin 3.616170105 294.183176 C09709 HMDB0035754 0 YARAJYKHRCCDLG-UHFFFAOYSA-N
aurothioglucose 14.94364616 391.9995547 0 0 0 XHVAWZZCDCWGBK-WYRLRVFGSA-M
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 5.892031918 170.0942268 0 0 0 NSQYDLCQAQCMGE-UHFFFAOYSA-N
Diethyl oxalpropionate 4.623043358 202.0841742 C04067 HMDB0032306 0 OQOCQBJWOCRPQY-UHFFFAOYSA-N
Norepinephrine sulfate 14.9288361 249.0307561 0 HMDB0002062_HMDB02062 0 CVJMZWLHUCMEKO-ZETCQYMHSA-N
1-(beta-D-Glucopyranosyloxy)-3-octanone 5.897321413 306.167853 0 HMDB0031315 0 LXYZKMJJLXYZTE-UHFFFAOYSA-N
a polyisoprenyl-major wall teichoic acid (B. subtilis 168) 15.3590954 314.0877827 0 0 0 BOLRFGHAQSWKGO-QYNIQEEDSA-N
arabidopate 20.49227132 210.0165768 0 0 0 QIUPXFMYYHJWSC-OWOJBTEDSA-L
dhas#18 4.158414772 364.2095956 0 0 LMFA13040001 KOPWGKUEIMDQOP-ULRVOZHWSA-N
bhas#10 5.83773678 320.183469 0 0 LMFA13040053 WNUSOZJRAZSLBP-AOWZIMASSA-N
3-sulfopropanoate 17.56175228 153.9935491 0 0 0 OURSFPZPOXNNKX-UHFFFAOYSA-N
aldehydo-octose 8-phosphate 16.8598011 320.0509544 0 0 0 GFOXCVINSMGWST-RIVGTQPSSA-L
2-methyl-3-(sulfooxy)propanoic acid 17.25619347 184.0042378 0 HMDB0126117 0 PEQDTRJYAJYFLE-UHFFFAOYSA-N
ascr#10 4.167307638 304.1889761 0 0 LMFA13040008 MILZHQPVNOSJIP-WPLOAARJSA-N
2-Octenedioic acid 11.31336711 172.0736067 0 HMDB0000341_HMDB00341 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N
3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 7.522323913 188.0587424 0 HMDB0038633 0 IXOBWMNTICTXOJ-UHFFFAOYSA-N
2-Hydroxydecanedioic acid 6.341715233 218.1156031 0 HMDB00424_HMDB0000424 LMFA01170076 LPIOYESQKJFWPQ-UHFFFAOYSA-N
"Polypropylene glycol (m w 1,200-3,000)" 7.52554099 134.0942268 0 HMDB0032478 0 DUFKCOQISQKSAV-UHFFFAOYSA-N
Gamma-Butyrolactone 7.965010013 86.03670462 C01770 HMDB00549_HMDB0000549 LMFA07040004 YEJRWHAVMIAJKC-UHFFFAOYSA-N
ascr#11 5.947276698 234.1102207 0 0 LMFA13040039 VQZVOFZWXBQLCG-MGPZHUSASA-N
"1,2-dibutyrin" 4.610819063 232.1310353 0 0 0 AWHAUPZHZYUHOM-VIFPVBQESA-N
10-Hydroxy-8-nor-2-fenchanone glucoside 5.821070455 316.1521925 0 HMDB0033643 0 PDFITCQLYDDVKZ-UHFFFAOYSA-N
DGCC(40:10) 3.403892788 819.5634209 0 0 LMGL00000133 SHMVZTSAPMILDF-GNEHRQDPSA-N
6-formylpterin 9.447328797 191.0443658 0 0 0 LLJAQDVNMGLRBD-UHFFFAOYSA-N
Sulfobutanedioic acid 21.09219052 197.9834549 0 HMDB0040585 0 ULUAUXLGCMPNKK-UHFFFAOYSA-N
Heptopyranosides 4.608629033 292.1525619 C02413 0 0 GWNOOUALMJFRLY-ZMHPAJMFSA-N
Trifluoroacetic acid 6.306519005 113.9930563 0 HMDB0014118 0 DTQVDTLACAAQTR-UHFFFAOYSA-N
Diethyl tartrate 14.75829241 206.0791373 0 HMDB0033584 0 YSAVZVORKRDODB-UHFFFAOYSA-N
"7,8-diketopelargonate" 5.898770912 186.0891628 0 0 0 LUCODFUPVSYZRC-UHFFFAOYSA-N
4-bromodiphenyl ether 18.76792387 247.9838956 0 0 0 AHDAKFFMKLQPTD-UHFFFAOYSA-N
1-(sn-Glycero-3-phospho)-myo-inositol 16.33816895 334.0665057 C01225 HMDB0011649_HMDB11649 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N
Orotidine 12.86477872 288.0595798 C01103 HMDB0000788_HMDB00788 0 FKCRAVPPBFWEJD-XVFCMESISA-N
glas#24 29.2963047 536.3189998 0 0 LMFA13040099 ZZMOUVIMWCRXAF-UXOPZYHUSA-N
"cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)" 4.713062743 715.5163435 0 0 0 DTFRUHREBAYLCS-UHFFFAOYSA-N
N-Heptanoylglycine 4.665626207 187.1209543 0 HMDB13010_HMDB0013010 0 RNFCYFVPNIXAHP-UHFFFAOYSA-N
2-O-Sulfolactate 18.86033802 169.988344 C02914_C17205 0 0 CSRZVBCXQYEYKY-REOHCLBHSA-N
creatinine phosphate 14.7802542 193.0254804 0 0 0 WGFPKVYOZXLIPN-UHFFFAOYSA-N
P-DPD 15.22272556 212.0086922 0 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-N
N4-acetyl-N4-hydroxy-1-aminopropane 15.9371856 132.0898152 0 0 0 GESGFMPICZBILN-UHFFFAOYSA-N
Daumone 4.595029035 276.1574435 0 0 LMFA13040002 KBTQMAFDKPKMEJ-UYNYGYNWSA-N
N-Undecylbenzenesulfonic acid 3.372063345 312.1759655 0 HMDB0032549 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N
2-Dodecylbenzenesulfonic acid 3.332631428 326.1915232 0 HMDB0031031 0 WBIQQQGBSDOWNP-UHFFFAOYSA-N
4-Hydroxyhexan-3-one 5.887361887 116.0838152 C02948 0 LMFA12000029 SKCYVGUCBRYGTE-UHFFFAOYSA-N
3-methyl-4-(sulfooxy)but-2-enoic acid 16.90384772 196.0041652 0 HMDB0128930 0 ZIPSMZIPVWPOIW-UHFFFAOYSA-N
"2-C-methyl-D-erythritol-2,4-cyclodiphosphate" 16.1168278 277.9955963 0 0 0 SFRQRNJMIIUYDI-UHNVWZDZSA-L
N-Acetylaspartylglutamic acid 13.2899584 304.0909727 C12270 HMDB01067_HMDB0001067 0 OPVPGKGADVGKTG-UHFFFAOYSA-N
4-Hydroxycyclohexylcarboxylic acid 6.365636175 144.0784653 C04404 HMDB0001988_HMDB01988 0 HCFRWBBJISAZNK-UHFFFAOYSA-N
1-amino-2-phosphorylethylphosphonate 14.85695506 220.985731 0 0 0 AJBXZWTWPNKINS-UHFFFAOYSA-K
glutathione sulfinate 17.38587227 339.0737348 0 0 0 DMAPAHUEYHXRFI-WDSKDSINSA-L
N-(1-Deoxy-1-fructosyl)proline 12.26929399 277.1163035 0 HMDB0038493 0 GSFRYAKUDPPHHG-MKSMHYHASA-N
"5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" 14.65158718 192.0634978 C01295 0 0 VKPFEZAOAAZDPP-QCNSFQOVSA-N
Monomethyl sulfate 9.427001372 111.9832046 C02704 0 0 JZMJDSHXVKJFKW-UHFFFAOYSA-N
a phenothiazine 12.7973661 199.0458734 0 0 0 WJFKNYWRSNBZNX-UHFFFAOYSA-N
Beta-Citryl-L-glutamic acid 20.21820007 321.0695494 0 HMDB0013220_HMDB13220 0 GAQNUGISBQJMKO-UHFFFAOYSA-N
Dimethyl adipate 4.593419967 174.0891627 C14570 HMDB0041606 0 UDSFAEKRVUSQDD-UHFFFAOYSA-N
"6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid" 14.99140625 327.1166863 0 HMDB0127649 0 FPMYMXMFCSWJAE-UHFFFAOYSA-N
N-Acetyl-L-methionine 5.938190002 191.0614998 C02712 HMDB0011745_HMDB11745 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N
2-(4-sulfophenyl)decane 3.42141571 298.1603196 0 0 0 CKICALMPWLOSSS-UHFFFAOYSA-M
"3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one" 14.58720003 204.0635531 0 HMDB0041031 0 OPIUUJWCOWMEJN-UHFFFAOYSA-N
Sambutoxin 4.119027787 453.2879282 0 HMDB0041085 0 FVYDVAOTXPELMH-HMMYKYKNSA-N
1-Deoxy-D-altro-heptulose 7-phosphate 14.98673408 274.045583 C04359 0 0 QIIZYFWCULOBMW-UHFFFAOYSA-N
2-Amino-3-(1-pyrazolyl)propanoic acid 15.96966115 155.0694861 C01162 HMDB0034267 0 PIGOPELHGLPKLL-UHFFFAOYSA-N
"2'',6''-Digalloyliriflophenone 3-C-glucoside" 17.39669997 712.128784 0 HMDB0029629 0 KSLXEOVMWLSIDW-UHFFFAOYSA-N
"3,4-dihydroxy-5-{[-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid" 16.14821671 416.0417875 0 HMDB0130154 0 CLCHGCGCNZXIKZ-DUXPYHPUSA-N
Stipitatate 16.1335072 182.0215506 C01853 0 0 ZGKNMKBZOSTFCB-UHFFFAOYSA-N
dodecyl sulfate 3.378282855 266.1549959 0 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-N
kifunensine 14.46809442 232.0694934 0 0 0 OIURYJWYVIAOCW-RWOPYEJCSA-N
4-Hydroxy-4-(3-pyridyl)-butanoic acid 7.515851493 181.0738721 C19579 HMDB01119_HMDB0001119 0 STZOZPPVGWNSMC-UHFFFAOYSA-N
N-(4-oxoglutaryl)-L-cysteinylglycine 12.93661289 306.0522654 0 0 0 PMIVQUCENWNWHX-YFKPBYRVSA-L
N-Amidino-L-glutamate 15.06703143 189.0749918 C03140 0 0 RHVVRMJOHATSPD-VKHMYHEASA-N
Glycerophosphoglycerol 12.91834507 246.0505348 C03274 0 0 LLCSXHMJULHSJN-UHFFFAOYSA-N
AMPA 14.95579783 186.0640946 C11033 0 0 MGRVRXRGTBOSHW-UHFFFAOYSA-N
N-Nitrosoproline 14.46515875 144.0532639 C19485 HMDB0041946 0 WLKPHJWEIIAIFW-UHFFFAOYSA-N
cyclo(glycyl-L-prolyl) 7.52242752 154.0742089 0 0 0 OWOHLURDBZHNGG-YFKPBYRVSA-N
Phaseolic acid 5.863074748 262.1417784 0 HMDB0031897 LMFA01060200 OPPXDBWFRYVXHW-UHFFFAOYSA-N
Cephalosporin C 10.25568332 432.1310688 C00916 HMDB0060450 0 HOKIDJSKDBPKTQ-GLXFQSAKSA-N
Tyrosine 13.15422716 181.0738748 C01536_C00082_C06420 HMDB00158_HMDB0000158 0 OUYCCCASQSFEME-QMMMGPOBSA-N
myo-Inositol 3-phosphate 17.10190467 260.0296485 C01177_C04006 HMDB06814_HMDB02985_HMDB0006814 0 INAPMGSXUVUWAF-LXOASSSBSA-N
6-Hydroxy-3-isopropenyl-heptanoate 4.26278239 186.1256353 C11404_C11417 0 LMFA01050371 NQYDFAGFKCSWGI-YGPZHTELSA-M
"8,13-Abietadien-18-oic acid" 3.458413805 302.2247949 C11889_C06087_C12077 HMDB0038172 LMPR0104050004_LMPR0104050012_LMPR0104050001_LMPR0104050000 MLBYBBUZURKHAW-UHFFFAOYSA-N
PIPES 14.97590565 302.0605829 0 0 0 IHPYMWDTONKSCO-UHFFFAOYSA-N
Phenolsulfonphthalein 7.514707812 354.0561063 C12600 0 0 BELBBZDIHDAJOR-UHFFFAOYSA-N
2-Keto-glutaramic acid 11.10046529 145.0373515 C00940 HMDB0001552_HMDB01552 0 COJBGNAUUSNXHX-UHFFFAOYSA-N
N2-Acetyl-L-aminoadipate semialdehyde 5.992676203 187.084424 C12988 0 0 CRVYRJLIQHSUOQ-ZETCQYMHSA-N
2-Oxohept-3-enedioate 7.51503003 172.0371381 C03063 0 0 HYVSZVZMTYIHKF-IWQZZHSRSA-N
Hippuric acid 5.99380054 179.0582758 C01586 HMDB0062583_HMDB0000714_HMDB11723 0 QIAFMBKCNZACKA-UHFFFAOYSA-N
O-Acetylserine 11.06567166 147.0530899 C00979 HMDB03011_HMDB0003011 0 VZXPDPZARILFQX-BYPYZUCNSA-N
Ketoleucine 6.223080458 130.0629632 C00233 HMDB00695_HMDB0000695 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N
Aspartate-semialdehyde 11.02750233 117.0427284 C00441 HMDB12249_HMDB0012249 0 HOSWPDPVFBCLSY-VKHMYHEASA-N
2-Keto-6-acetamidocaproate 6.385400972 187.0843971 C05548 HMDB0012150_HMDB12150 0 NGCXIFFZXAZRAF-UHFFFAOYSA-N
Shikimic acid 14.53595343 174.0527767 C00493 HMDB0130150_HMDB0003070_HMDB03070 0 JXOHGGNKMLTUBP-HSUXUTPPSA-N
Oxoadipic acid 13.80644194 160.0371927 C00322 HMDB0000225_HMDB00225 LMFA01170121 FGSBNBBHOZHUBO-UHFFFAOYSA-N
Dopamine 7.509893857 153.0789071 C03758 HMDB00073_HMDB0000073 0 VYFYYTLLBUKUHU-UHFFFAOYSA-N
N-Acetylglutamic acid 14.47933495 189.063676 C00624 HMDB0001138_HMDB01138 0 RFMMMVDNIPUKGG-UHFFFAOYSA-N
Hydroxyphenylacetylglycine 7.518252802 209.0688944 C05596 HMDB00735_HMDB0000735 0 CPPDWYIPKSSNNM-UHFFFAOYSA-N
Isopropylmaleate 7.516405757 158.0578607 C02631 HMDB0012241_HMDB12241 0 NJMGRJLQRLFQQX-HYXAFXHYSA-N
Sulfoacetate 18.97049532 139.9778696 C14179 0 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N
2-Isopropyl-3-oxosuccinate 7.517260975 174.0526208 C04236 HMDB0012149_HMDB12149 0 HIIZAGQWABAMRR-BYPYZUCNSA-N
2-Aceto-2-hydroxybutanoic acid 14.52524432 146.0578149 C00659_C06006 HMDB06900_HMDB0006900 LMFA01050501_LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N
Hydroxymethylphosphonate 14.74558112 111.9926939 C06455 0 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N
Homoisocitrate 13.67650812 206.042689 C05662 0 0 OEJZZCGRGVFWHK-WVZVXSGGSA-N
alpha-Ketoisovaleric acid 8.402220968 116.0474327 C00141 HMDB0000019_HMDB00019 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N
5-Carboxy-2-oxohept-3-enedioate 15.0742945 233.0535362 C04052 0 0 WHGVLEMQINVDLH-UPHRSURJSA-N
4-Hydroxyphenylacetaldehyde-oxime 7.51948233 151.0632022 C04350_C04353 0 0 TVXJJNJGTDWFLD-TWGQIWQCSA-N
5-Acetamidovalerate 7.51599445 159.0895663 C03087 HMDB12175_HMDB0012175 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N
N-Succinyl-L-glutamate 14.56152171 247.069276 C05931 0 0 JCNBNOQGFSXOML-YFKPBYRVSA-N
2-Hydroxyethanesulfonate 11.68219781 125.9987385 C05123 HMDB0003903_HMDB03903 0 SUMDYPCJJOFFON-UHFFFAOYSA-N
Pyroglutamic acid 10.56937526 129.0425717 C01879_C02237 HMDB0060262_HMDB00267_HMDB0000267_HMDB0000805 0 ODHCTXKNWHHXJC-UHFFFAOYSA-N
Tryptophan 11.65618107 204.0899058 C00525_C00806_C00078 HMDB13609_HMDB00929_HMDB0013609_HMDB0030396_HMDB0000929 0 QIVBCDIJIAJPQS-SECBINFHSA-N
Glutamic gamma-semialdehyde 9.221958618 131.0580527 C01165 HMDB02104_HMDB0002104 0 KABXUUFDPUOJMW-BYPYZUCNSA-N
Carglumic acid 16.9651556 190.0590155 C05829 HMDB0062795_HMDB0015673 0 LCQLHJZYVOQKHU-VKHMYHEASA-N
Hydantoin-5-propionic acid 15.76813999 172.0484444 C05565 HMDB01212_HMDB0001212 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N
"(2R,4S)-2,4-Diaminopentanoate" 23.51801915 132.0898445 C03943 0 0 PCEJMSIIDXUDSN-IUYQGCFVSA-N
Glutathione 14.44176813 307.0838328 C02471_C00051 HMDB0000125_HMDB0062697_HMDB00125 0 RWSXRVCMGQZWBV-UHFFFAOYSA-N
4-Acetamido-2-aminobutanoic acid 11.18862638 160.0846244 C06442 HMDB0031411 0 YLZRFVZUZIJABA-YFKPBYRVSA-N
Aspartic acid 15.32596046 133.0374417 C00402_C00049 HMDB0000191_HMDB06483_HMDB0006483_HMDB0062501_HMDB00191_HMDB0062186 0 CKLJMWTZIZZHCS-REOHCLBHSA-N
1-Piperideine-2-carboxylic acid 7.521514662 127.0633458 C04092 HMDB0001084_HMDB0062778_HMDB01084 0 GEJXSVNGWOSZPC-UHFFFAOYSA-N
Gluconolactone 17.46987613 178.0476318 C02692_C00198 HMDB00150_HMDB0000150 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N
Fructose 6-phosphate 15.50111567 260.029622 C00085 HMDB0000124_HMDB00124 0 GSXOAOHZAIYLCY-HSUXUTPPSA-N
Glucose 15.14194292 180.0633749 C00738_C00031_C00267_C01662_C01381_C00221 HMDB0003345_HMDB0000122_HMDB00516_HMDB0000516_HMDB00122_HMDB03345_HMDB0062170 0 GZCGUPFRVQAUEE-UHFFFAOYSA-N
Ribose 12.29521832 150.0528924 C00121_C16639 HMDB00283_HMDB0000283 0 PYMYPHUHKUWMLA-LMVFSUKVSA-N
Fructose 17.51371443 180.0633935 C00095_C00795_C02336 HMDB00660_HMDB0125599_HMDB0000660 0 RFSUNEUAIZKAJO-UHFFFAOYSA-N
Erythrose 15.09703329 120.0423032 C01796 HMDB02649_HMDB0002649 0 FMAORJIQYMIRHF-HERZVMAMSA-N
Sedoheptulose 7-phosphate(2-) 16.47880222 290.0403003 C05382 HMDB0062754 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N
Mannitol 14.12726615 182.0790404 C00392_C01489 HMDB00765_HMDB0000765 0 FBPFZTCFMRRESA-KVTDHHQDSA-N
Mannitol 1-phosphate 15.44585222 262.0453725 C02810_C00644_C01096 HMDB05831_HMDB0001530_HMDB01530_HMDB0005831 0 GACTWZZMVMUKNG-KVTDHHQDSA-N
Erythrulose 10.74392514 120.0422664 C02022_C02045 HMDB0006293_HMDB06293 0 UQPHVQVXLPRNCX-VKHMYHEASA-N
Fumaric acid 17.04000472 116.0110818 C00122 HMDB00134_HMDB0000134 0 VZCYOOQTPOCHFL-OWOJBTEDSA-N
Erythronic acid 12.99979152 136.0371993 C01620 HMDB00613_HMDB0000613_HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-PWNYCUMCSA-N
Oxalic acid 19.32398107 89.99527415 C00209 HMDB02329_HMDB0002329 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N
Tartaric acid 18.30244287 150.0163757 C00552_C00898_C02107 HMDB00956_HMDB0062642_HMDB0000956_HMDB0029878 0 FEWJPZIEWOKRBE-LWMBPPNESA-N
Diketogulonic acid 22.22030812 192.0270668 C04575_C04575 HMDB0062803_HMDB05971_HMDB0005971_HMDB06511_HMDB0006511 LMFA01060195 GJQWCDSAOUMKSE-SCQFTWEKSA-N
Glucuronic acid 15.29053173 194.0426033 C00191 HMDB03363_HMDB0000127_HMDB00127_HMDB0127846 0 AEMOLEFTQBMNLQ-UHFFFAOYSA-N
Glycerol 10.51710103 92.04739005 C00116 HMDB00131_HMDB0000131 0 PEDCQBHIVMGVHV-UHFFFAOYSA-N
3-Propylmalate 14.53205424 176.0684745 C02123 0 LMFA01170064 LOLHYFQEDPGSHZ-AKGZTFGVSA-N
3-Ethylmalate 14.59212341 162.0527092 C01989 0 0 JUCRENBZZQKFGK-UHFFFAOYSA-N
2-Dehydro-3-deoxy-D-glucarate 20.60974238 192.0270525 C03921 0 0 QUURPCHWPQNNGL-OKKQSCSOSA-N
Ribose 5-phosphate 15.87259335 230.0191597 C03736_C00117 HMDB01548_HMDB0001548 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N
Oxalacetic acid 16.49892402 132.0057825 C00036 HMDB0000223_HMDB00223 LMFA01170120 KHPXUQMNIQBQEV-UHFFFAOYSA-N
Malic acid 16.65440997 134.0214549 C00149_C03668_C00497 HMDB0031518_HMDB0000156_HMDB0000744_HMDB00156 0 BJEPYKJPYRNKOW-UWTATZPHSA-N
Galactose 1-phosphate 17.48878092 260.0296547 C15926_C01171_C00103_C00663_C01135_C11450_C03384_C01002_C00636_C03862_C00446 HMDB0000994_HMDB00994_HMDB0006330_HMDB06330_HMDB01586_HMDB00645_HMDB0000645_HMDB0001586 0 HXXFSFRBOHSIMQ-FPRJBGLDSA-N
Uridine diphosphategalactose 16.68255772 566.0551334 C00052 HMDB00302_HMDB0062573_HMDB0000302 0 HSCJRCZFDFQWRP-UHFFFAOYSA-N
Ascorbate 16.18669486 176.0321206 C00072 HMDB00044 0 TYQCGQRIZGCHNB-CAMSLDKSSA-N
Lactic acid 10.10373672 90.03164481 C00256_C00186 HMDB0000190_HMDB00190_HMDB01311_HMDB0144295_HMDB0001311 LMFA01050002 JVTAAEKCZFNVCJ-REOHCLBHSA-N
Guanosine diphosphate mannose 18.54261685 605.0772713 C00096_C15925_C01581 HMDB01163_HMDB0001163_HMDB0062759 0 MVMSCBBUIHUTGJ-UHFFFAOYSA-N
Arabinonate 14.08125613 166.0477381 C05411_C00545_C00878_C01685_C05412_C00502 HMDB0000867_HMDB0060256_HMDB0000539_HMDB0060255_HMDB0059750_HMDB00539_HMDB00867 0 QXKAIJAYHKCRRA-BXXZVTAOSA-N
Phosphoenolpyruvic acid 18.0204515 167.9825623 C00074 HMDB0000263_HMDB00263 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N
Galactonic acid 14.50357099 196.0582591 C15930_C00800_C00257_C00880_C00770_C00514 HMDB0000565_HMDB00565_HMDB00625_HMDB03290 0 RGHNJXZEOKUKBD-MGCNEYSASA-N
Uridine diphosphate-N-acetylglucosamine 15.26213613 607.0818117 C00203_C00043 HMDB00290_HMDB0000304_HMDB0062760_HMDB0000290 0 LFTYTUAZOPRMMI-UHFFFAOYSA-N
5-Dehydro-4-deoxy-D-glucarate 20.1718282 192.0270335 C00679 0 0 QUURPCHWPQNNGL-ZAFYKAAXSA-N
Oxoglutaric acid 16.3274342 146.0214808 C00026 HMDB00208_HMDB0000208 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N
Pyruvic acid 8.886219047 88.01595567 C00022 HMDB0000243_HMDB00243 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N
Dihydroxyacetone phosphate 16.20712002 169.9979215 C00111 HMDB0001473_HMDB01473 0 GNGACRATGGDKBX-UHFFFAOYSA-N
Succinic acid 15.70378808 118.0267532 C00042 HMDB0000254_HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N
Maltose 15.20573332 342.1161506 C00897_C00760 _C01911_C01971_C00208 HMDB0029902_HMDB00163_HMDB0000163 0 GUBGYTABKSRVRQ-UHFFFAOYSA-N
cis-Aconitic acid 18.53525222 174.0164058 C00417 HMDB00072_HMDB0000072 0 GTZCVFVGUGFEME-IWQZZHSRSA-N
3-Phosphoglyceric acid 17.1727843 185.9930289 C00197_C00597 HMDB0060180_HMDB0000807_HMDB00807 0 OSJPPGNTCRNQQC-UHFFFAOYSA-N
6-Phosphogluconic acid 17.36978325 276.0248147 C00345 HMDB01316_HMDB0062800_HMDB0001316 0 BIRSGZKFKXLSJQ-UHFFFAOYSA-N
Lactoylglutathione 12.46213867 379.1047833 C03451 HMDB0062624_HMDB0001066_HMDB01066 0 VDYDCVUWILIYQF-UHFFFAOYSA-N
Citric acid 18.63834747 192.0270309 C00158 HMDB0000094_HMDB00094 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N
2-Acetolactate 15.07822673 132.0422453 C06010_C00900 HMDB06833_HMDB06855_HMDB0006855_HMDB0006833 LMFA01050460_LMFA01050472 NMDWGEGFJUBKLB-YFKPBYRVSA-N
ADP 15.00423954 427.0292914 C00008 HMDB01341_HMDB0001341 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N
"Fructose 1,6-bisphosphate" 18.10947993 339.9960808 C00354 HMDB0001058_HMDB01058 0 RNBGYGVWRKECFJ-ZXXMMSQZSA-N
Adenosine triphosphate 16.17479218 506.995704 C00002 HMDB0000538_HMDB00538 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N
"beta-D-Fructose 1,6-bisphosphate" 17.69488892 339.9961954 C00354_C05378 HMDB01058_HMDB0060444 0 RNBGYGVWRKECFJ-ARQDHWQXSA-N
Tetracosanoic acid 3.303749448 368.3651543 C08320 HMDB02003_HMDB0002003 LMFA01010024_LMFA01010051 QZZGJDVWLFXDLK-UHFFFAOYSA-N
3-Oxooctadecanoic acid 3.504377615 298.2509142 0 HMDB10736_HMDB0010736 LMFA01060060_LMFA02000240 YQGGUZWHNVQJMF-UHFFFAOYSA-N
"(9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid" 3.646876185 314.2460266 C14828 HMDB0031679 LMFA02000161_LMFA01050126 XEBKSQSGNGRGDW-JXMROGBWSA-N
Docosahexaenoic acid 3.433470445 328.2405601 C06429 HMDB0062579_HMDB0002183_HMDB02183 LMFA01030762_LMFA01030185_LMFA01031176 GZJLLYHBALOKEX-HJNPUEAESA-N
Palmitic acid 3.445486197 256.2402153 C00249 HMDB0000220_HMDB00220 LMFA01010046_LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N
Arachidonic acid 3.402704758 304.2403115 C00219 HMDB01043_HMDB0001043_HMDB0060102 LMFA01030001_LMFA01030003 YZXBAPSDXZZRGB-DOFZRALJSA-N
Stearic acid 3.402806665 284.2715392 C01530 HMDB0000827_HMDB00827 LMFA01010018_LMFA01010047 QIQXTHQIDYTFRH-UHFFFAOYSA-N
13-L-Hydroperoxylinoleic acid 3.596622867 312.2300596 C04717 HMDB03871_HMDB0062637_HMDB0003871 LMFA02000329_LMFA01040001_LMFA02000034 JDSRHVWSAMTSSN-IRQZEAMPSA-N
Arachidic acid 3.372298075 312.3028679 C06425 HMDB0002212_HMDB02212 LMFA01010049_LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N
Heptadecanoic acid 3.428629048 270.255786 0 HMDB0002259_HMDB02259 LMFA01010048_LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N
"9,10-Epoxyoctadecenoic acid" 3.536930963 296.2352191 C14825 HMDB0004701_HMDB04701 LMFA01070018_LMFA02000283_LMFA02000037 FBUKMFOXMZRGRB-YFHOEESVSA-N
Linoleic acid 3.376044305 280.2401351 C01595 HMDB06270_HMDB00673_HMDB0000673 LMFA01030120_LMFA01030123_LMFA01030809 OYHQOLUKZRVURQ-HZJYTTRNSA-N
2-Hydroxystearic acid 3.51377905 300.2665177 C03042_C03045 HMDB0062549 LMFA01050485_LMFA01050286_LMFA02000120_LMFA01050054_LMFA02000195 KIHBGTRZFAVZRV-UHFFFAOYSA-N
Oleic acid 3.38581668 282.2557673 C00712 HMDB0062703_HMDB00207_HMDB0000207 LMFA01030763_LMFA01030002_LMFA01030810 ZQPPMHVWECSIRJ-KTKRTIGZSA-N
PG(34:1) 3.062945548 748.5257813 C13883 HMDB0010601_HMDB0010615_HMDB10630_HMDB0010587_HMDB10601_HMDB0010630_HMDB0010574_HMDB10587_HMDB0010573_HMDB10574_HMDB10573_HMDB10615 LMGP04010211_LMGP04010484_LMGP04010511_LMGP04010065_LMGP04010457_LMGP04010149_LMGP04010008_LMGP04010962_LMGP04010887_LMGP04010256_LMGP04010178_LMGP04010987_LMGP04010530_LMGP04010127_LMGP04010725_LMGP04010002_LMGP04010231_LMGP04010102 UTZFGBMGFFOIGB-QCMQKWBUSA-N
Capric acid 5.320060948 172.1463265 C01571 HMDB0000511_HMDB00511 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N
FA methyl(8:0) 3.871229517 158.1305725 0 0 LMFA01020270_LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N
CDP-Ethanolamine 16.35532393 446.0602998 C00570 HMDB0001564_HMDB01564 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N
2-methyl-dodecanedioic acid 4.609087597 244.1673658 0 0 LMFA01170010 WQASHJMJHNWVAP-UHFFFAOYSA-N
2-Ethylhexanoic acid 5.483086663 144.1149536 0 HMDB0031230_HMDB0062546 LMFA01020087 OBETXYAYXDNJHR-UHFFFAOYSA-N
PG(36:1) 3.05281389 776.5554421 0 HMDB10617_HMDB10604_HMDB0010617_HMDB10603_HMDB10632_HMDB0010603_HMDB0010604_HMDB0010632 LMGP04010186_LMGP04010216_LMGP04010488_LMGP04010727_LMGP04010134_LMGP04010037_LMGP04010514_LMGP04010534_LMGP04010238_LMGP04010702_LMGP04010106_LMGP04010970_LMGP04010679_LMGP04010264_LMGP04010460_LMGP04010961 HSJNITDXQQDYMJ-KZUSSCLUSA-N
PI(38:4) 3.084808333 886.5574434 C00626 HMDB09816_HMDB09793_HMDB09900_HMDB0009794_HMDB0009889_HMDB0009881_HMDB0009843_HMDB09881_HMDB09888_HMDB09830_HMDB0009815_HMDB0009831_HMDB09889_HMDB09877_HMDB09794_HMDB0009842_HMDB09912_HMDB09815_HMDB0009912_HMDB09853_HMDB09882_HMDB0009882_HMDB0009914_HMDB09842_HMDB09914_HMDB0009894_HMDB0009853_HMDB09843_HMDB09894_HMDB09831_HMDB0009888_HMDB0009830_HMDB0009816_HMDB0009900_HMDB0009877_HMDB0009793 LMGP06010762_LMGP06010010_LMGP06010921_LMGP06010382_LMGP06010511_LMGP06010303_LMGP06010539_LMGP06010939_LMGP06010354_LMGP06010510_LMGP06010598_LMGP06010569_LMGP06010412_LMGP06010326 BRQUDGADXJYXCW-AJBVXFDOSA-N
2-hydroxynonanoic acid 4.073119522 174.1255923 0 0 LMFA01050024_LMFA01050456 BTJFTHOOADNOOS-UHFFFAOYSA-N
PI(40:5) 3.087823877 912.5740229 C00626 HMDB0009919_HMDB0009898_HMDB0009917_HMDB0009819_HMDB09874_HMDB0009909_HMDB09857_HMDB0009904_HMDB09919_HMDB0009820_HMDB09820_HMDB0009857_HMDB09873_HMDB09819_HMDB0009874_HMDB09898_HMDB0009873_HMDB09917_HMDB09904_HMDB09909 LMGP06010710_LMGP06010635_LMGP06010362_LMGP06010607_LMGP06010578_LMGP06010768_LMGP06010548_LMGP06010740_LMGP06010420_LMGP06010307_LMGP06010491_LMGP06010390_LMGP06010739_LMGP06010518 OMVPUSOICJMUBL-BUVZEFISSA-N
5-oxo-7-octenoic acid 4.501321877 156.0785699 0 0 LMFA01060165 HWLHBDCASWFKNP-UHFFFAOYSA-N
1-Oleoylglycerophosphoserine 3.77441113 523.2911816 0 HMDB0061694 LMGP03050001 JZWNYZVVZXZRRH-UHFFFAOYSA-N
Ngaione (-) 3.427445243 250.156908 C09689 0 LMPR0103020001 WOFDWNOSFDVCDF-CABCVRRESA-N
9-Oxo-nonanoic acid 4.560617618 172.1098262 C16322 HMDB0094711 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N
2-octenal 3.82852906 126.1044018 0 HMDB0030961_HMDB0013809 LMFA06000029 LVBXEMGDVWVTGY-UHFFFAOYSA-N
Cholesterol sulfate 3.083756672 466.3116184 C18043 HMDB0000653_HMDB00653 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N
PI(38:5) 3.096941105 884.5415567 C00626 HMDB0009832_HMDB0009896_HMDB09796_HMDB09833_HMDB0009901_HMDB0009795_HMDB09918_HMDB0009845_HMDB09883_HMDB0009916_HMDB09795_HMDB09902_HMDB0062586_HMDB0009854_HMDB09908_HMDB0009844_HMDB09901_HMDB0009804_HMDB09844_HMDB09895_HMDB0009883_HMDB09916_HMDB0009895_HMDB09855_HMDB09845_HMDB09890_HMDB0009902_HMDB0009796_HMDB0009855_HMDB09804_HMDB0009890_HMDB09854_HMDB0009918_HMDB0009833_HMDB09832_HMDB0009908_HMDB09896 LMGP06010540_LMGP06010193_LMGP06010327_LMGP06010383_LMGP06010512_LMGP06010854_LMGP06010599_LMGP06010763_LMGP06010628_LMGP06010570_LMGP06010355_LMGP06010413_LMGP06010541_LMGP06010849 ZNKMZGVZAZCFHT-JAGYCSJCSA-N
"2,3-di-0-hexanoyl-alpha-glucopyranose" 4.097074767 376.2095766 0 0 LMSL05000001 SLOAWEZLWSROFF-UHFFFAOYSA-N
"2,6-nonadienoic acid" 4.067415713 154.0993484 0 0 LMFA01030447 VCXVRGHERCHZLW-DYWGDJMRSA-N
PI(34:1) 3.088839458 836.5408821 C00626_C13888 HMDB0009799_HMDB09782_HMDB09799_HMDB0009782_HMDB0009806_HMDB09806_HMDB09822_HMDB09783_HMDB0009822_HMDB0009783_HMDB09834_HMDB0009834 LMGP06010070_LMGP06010146_LMGP06010001_LMGP06010117_LMGP06010452_LMGP06010199_LMGP06010224_LMGP06010425_LMGP06010033_LMGP06010694_LMGP06010179_LMGP06010933_LMGP06010095_LMGP06010857_LMGP06010479_LMGP06010498 QMAMEGDTQPWOEM-FVTXIWCXSA-N
"16-bromo-hexadecadien-5,13-diynoic acid" 12.97719113 322.0566418 0 0 LMFA01090111 SZAPXCHRVBBPHP-GRRSNZMVSA-N
PG(36:2) 3.05636222 774.5412279 0 HMDB0010605_HMDB0010618_HMDB0010634_HMDB0010633_HMDB10633_HMDB0010619_HMDB10605_HMDB10618_HMDB0010647_HMDB10619_HMDB10634_HMDB10647 LMGP04010985_LMGP04010564_LMGP04010535_LMGP04010982_LMGP04010135_LMGP04010758_LMGP04010197_LMGP04010461_LMGP04010107_LMGP04010265_LMGP04010033_LMGP04010489_LMGP04010728_LMGP04010217_LMGP04010876_LMGP04010294 JPRWHUSRRGNLOV-KKUBIFFLSA-N
Pramanicin 4.14366713 386.2420448 0 0 LMSP01080048 BOWRHOKHYKPEAR-YRMVZDNFSA-N
Glycerol 3-phosphate 15.17647332 172.0136372 C00623_C00093 HMDB0000126_HMDB00126 0 AWUCVROLDVIAJX-GSVOUGTGSA-N
3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoic acid 4.501554755 334.1990116 0 0 LMFA13030003 ULYNCQBACUVFJM-YWNUTFMVSA-N
PA(34:1) 3.108553115 674.4882668 C00416_C13889 HMDB0115062_HMDB07859_HMDB0115091_HMDB0114877_HMDB0114924_HMDB0031130_HMDB07858_HMDB0007859_HMDB0007858_HMDB0114899 LMGP10010176_LMGP10010455_LMGP10010147_LMGP10010887_LMGP10010254_LMGP10010032_LMGP10010509_LMGP10010018_LMGP10010100_LMGP10010528_LMGP10010063_LMGP10010482_LMGP10010209_LMGP10010125_LMGP10010724_LMGP10010007_LMGP10010229_LMGP10010964 LCTKESRXOZSUCR-XHYHITGYSA-N
"2,3-Dinor-TXB2" 3.85490714 342.2039467 0 HMDB0002904_HMDB02904 LMFA03030003 RJHNVFKNIJQTQF-LMIBIYGPSA-N
PI(36:1) 3.086320003 864.5733274 0 0 LMGP06010232_LMGP06010102_LMGP06010184_LMGP06010932_LMGP06010456_LMGP06010428_LMGP06010671_LMGP06010154_LMGP06010206_LMGP06010482_LMGP06010957_LMGP06010696_LMGP06010648_LMGP06010941_LMGP06010074_LMGP06010502 PONHAMBNZIFEKT-HLQOLDBXSA-N
2-Methylhexanoic acid 5.753146623 130.0993713 0 HMDB0031594 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N
PS(40:6) 3.078179473 835.5354839 C02737 HMDB0112583_HMDB0112821_HMDB0112608_HMDB0012444_HMDB0112642_HMDB0112796_HMDB0112584_HMDB0112820_HMDB0012426_HMDB0112404_HMDB12426_HMDB0112667_HMDB0112628_HMDB0010167_HMDB12444_HMDB0112846_HMDB0112557_HMDB0112438_HMDB0112691_HMDB0112405_HMDB10167_HMDB0112845_HMDB0112421_HMDB0112505_HMDB0112422_HMDB0112609_HMDB0112772 LMGP03010453_LMGP03010581_LMGP03010827_LMGP03010772_LMGP03010667_LMGP03010040_LMGP03010611_LMGP03010640_LMGP03010800_LMGP03010551_LMGP03010365 RUGPPQWNMDVPMA-MNFPKFGBSA-N
FA oxo(7:0) 7.515970023 144.0785247 0 0 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N
PI(36:2) 3.095946672 862.5578433 C00626 HMDB09847_HMDB0009837_HMDB09809_HMDB0009847_HMDB09824_HMDB0009786_HMDB0009824_HMDB0009825_HMDB09786_HMDB09875_HMDB0009875_HMDB09836_HMDB0009809_HMDB09825_HMDB0009836_HMDB09837 LMGP06010532_LMGP06010697_LMGP06010165_LMGP06010262_LMGP06010727_LMGP06010009_LMGP06010075_LMGP06010429_LMGP06010233_LMGP06010846_LMGP06010457_LMGP06010503_LMGP06010956_LMGP06010103_LMGP06010185 KZVRAFHIKMDULK-PDPKURFXSA-N
PI(36:3) 3.092395545 860.5414299 C00626 HMDB0009848_HMDB0009788_HMDB0009879_HMDB0009886_HMDB0009811_HMDB0009862_HMDB09862_HMDB0009810_HMDB09879_HMDB09810_HMDB0009787_HMDB09858_HMDB09886_HMDB09848_HMDB09849_HMDB0009838_HMDB09811_HMDB0009858_HMDB0009849_HMDB09838_HMDB09826_HMDB09788_HMDB09787_HMDB0009826 LMGP06010263_LMGP06010533_LMGP06010728_LMGP06010186_LMGP06010375_LMGP06010563_LMGP06010458_LMGP06010345_LMGP06010283_LMGP06010318_LMGP06010104_LMGP06010931_LMGP06010284_LMGP06010875 ULRXGRJFRFBBDW-ORXDMRBTSA-N
"N-(1,3-dihydroxypropan-2-yl)-trihydroxy-prostadienoyl amine" 7.609815343 427.2936437 0 0 LMFA03010193 IRAOUIWKWHBHDC-GKUWGJHRSA-N
"11-dehydro-2,3-dinor-TXB2" 3.826325218 340.1888679 0 0 LMFA03030013 PJAAKFHMQLYVGV-YCEKRRLLSA-N
28:2(6Br) 15.902131 515.3341021 0 0 LMFA01030890 BLOVQWMQQANCQG-PLHFINIGSA-N
Cer(d36:1) 3.279480023 565.5439167 0 HMDB11763_HMDB11762_HMDB0011762_HMDB0011763 LMSP02020015 MJQIARGPQMNBGT-WWUCIAQXSA-N
Suberic acid 12.47678383 174.0891679 C08278 HMDB00893_HMDB0000893 LMFA01170001 TYFQFVWCELRYAO-UHFFFAOYSA-N
"2,3,4,4-tetrahydroxy-pentanoic acid" 13.5410957 166.0477632 0 0 LMFA01050104 SVOKVRSZODOKPN-UHFFFAOYSA-N
MG(16:1) 3.66310573 328.2608417 0 HMDB0011534_HMDB11565_HMDB11534_HMDB0011565 0 KVYUBFKSKZWZSV-ZEVQVBBLSA-N
FA oxo(16:0) 3.548217607 270.2195552 0 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N
"methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-octadecenoate" 3.968394282 388.2098168 0 0 LMFA01040052 HDHNZAODPDSIEW-CSKARUKUSA-N
PS(38:5) 3.092897772 809.520167 0 HMDB0112473_HMDB0012394_HMDB0112661_HMDB0112398_HMDB0112576_HMDB0112601_HMDB12434_HMDB12424_HMDB0012404_HMDB12394_HMDB0012434_HMDB0112817_HMDB0112397_HMDB0112353_HMDB0112637_HMDB0112367_HMDB0116761_HMDB0112354_HMDB0112792_HMDB0116754_HMDB0112415_HMDB0112842_HMDB0012424_HMDB0112378_HMDB0112684_HMDB12404_HMDB0116763_HMDB0116758_HMDB0112432_HMDB0112660 LMGP03010415_LMGP03010879_LMGP03010884_LMGP03010225_LMGP03010359_LMGP03010794_LMGP03010544_LMGP03010445_LMGP03010631_LMGP03010572_LMGP03010387_LMGP03010659_LMGP03010573_LMGP03010602 KUGZOCKMPSWEGI-CCWDTQCASA-N
3-oxo-heptanoic acid 4.616483808 144.0785041 0 0 LMFA01060012 PRRBQHNMYJRHFW-UHFFFAOYSA-N
PA(P-42:4) 3.642580015 764.5715482 0 0 LMGP10030085 RLYSMZKMLSAVDA-YNURERCLSA-N
PE(O-38:5) 3.328003888 751.5530254 C00350 HMDB0011358_HMDB0005779_HMDB11358_HMDB05779 LMGP02030033_LMGP02030078_LMGP02020008_LMGP02020006_LMGP02030003_LMGP02020007 DHHREGPDDQTYPB-UNRGBGOYSA-N
2-C-Methyl-D-erythritol 4-phosphate 14.63083164 216.0400793 C11434 0 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N
Sarcinic acid 3.496064773 242.2247035 C16665 0 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N
PI(36:4) 3.083795013 858.5246295 C00626 HMDB0009790_HMDB0009859_HMDB0009850_HMDB09863_HMDB09893_HMDB0009893_HMDB09790_HMDB09859_HMDB0009863_HMDB0009828_HMDB09864_HMDB09839_HMDB09840_HMDB0062771_HMDB0009840_HMDB09827_HMDB0009827_HMDB09828_HMDB09899_HMDB09789_HMDB0009839_HMDB09850_HMDB0009789_HMDB0009899_HMDB0009860_HMDB0009864_HMDB09860 LMGP06010828_LMGP06010404_LMGP06010843_LMGP06010346_LMGP06010850_LMGP06010187_LMGP06010564_LMGP06010298_LMGP06010958_LMGP06010856_LMGP06010076_LMGP06010758_LMGP06010927 QABXOBXYNADSMS-FINYZNFOSA-N
N-linoleoyl taurine 14.5717629 387.2448973 0 0 LMFA08020138 YIWODQVLEDDQSF-HZJYTTRNSA-N
PG(34:2) 3.07108 746.5098016 0 HMDB0010589_HMDB0010575_HMDB10645_HMDB0010645_HMDB10631_HMDB0010631_HMDB0010588_HMDB0010616_HMDB10616_HMDB10588_HMDB10589_HMDB10575 LMGP04010286_LMGP04010232_LMGP04010531_LMGP04010128_LMGP04010103_LMGP04010179_LMGP04010877_LMGP04010902_LMGP04010485_LMGP04010756_LMGP04010881_LMGP04010066_LMGP04010560_LMGP04010891_LMGP04010983 QGIXWNRQEFVVRM-GDNUZSQHSA-N
2-Hydroxyhexadecanoic acid 3.56099807 272.2351508 0 HMDB0031057 LMFA01050423_LMFA01050422_LMFA01050047 JGHSBPIZNUXPLA-OAHLLOKOSA-N
PE(36:4) 3.35533388 739.5152828 C00350 HMDB0009580_HMDB0009124_HMDB09580_HMDB0009320_HMDB0009385_HMDB09158_HMDB0009158_HMDB09157_HMDB09124_HMDB09029_HMDB08937_HMDB08844_HMDB09028_HMDB09093_HMDB08938_HMDB09320_HMDB09189_HMDB0009157_HMDB09385_HMDB09353_HMDB0008938_HMDB0009028_HMDB0009061_HMDB09125_HMDB0009125_HMDB0009062_HMDB0009418_HMDB0008968_HMDB0009353_HMDB0009189_HMDB0009029_HMDB09062_HMDB0008844_HMDB09061_HMDB0008997_HMDB0009093_HMDB09418_HMDB0008937_HMDB08997_HMDB08968 LMGP02010749_LMGP02010691_LMGP02010096_LMGP02011174_LMGP02010643_LMGP02011203_LMGP02011190_LMGP02010421_LMGP02010532_LMGP02011104_LMGP02010111_LMGP02011197_LMGP02010909_LMGP02010112 AYZAKYXVCRFKJG-HTCLYNKVSA-N
Sebacic acid 10.06936125 202.1206997 C08277 HMDB0000792_HMDB00792 LMFA01170006 CXMXRPHRNRROMY-UHFFFAOYSA-N
LysoPE(18:1) 4.012789993 479.3019946 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N
3-Hydroxysebacic acid 5.910930002 218.1155361 0 HMDB00350_HMDB0000350 LMFA01170092 OQYZCCKCJQWHIE-UHFFFAOYSA-N
Docosapentaenoic acid (22n-3) 3.378669033 330.2561747 C16513 HMDB0006528_HMDB06528 LMFA04000044 YUFFSWGQGVEMMI-JLNKQSITSA-N
"2,3-Dinor-8-iso-PGF2alpha" 4.345283342 326.2094306 C14794 0 LMFA03010011_LMFA03110010 IDKLJIUIJUVJNR-JSEKUSAISA-N
PE(34:2) 3.378636848 715.5163026 C00350 HMDB09283_HMDB08867_HMDB09251_HMDB0009023_HMDB0009283_HMDB0008867_HMDB09056_HMDB0008960_HMDB09088_HMDB0009088_HMDB0008959_HMDB08959_HMDB0009056_HMDB08960_HMDB0008835_HMDB0009251_HMDB0008928_HMDB09023_HMDB08928_HMDB08835 LMGP02010416_LMGP02011198_LMGP02010492_LMGP02010545_LMGP02010873_LMGP02011209_LMGP02010844_LMGP02010379_LMGP02010798_LMGP02011269_LMGP02011220_LMGP02010441_LMGP02011194_LMGP02010599_LMGP02011071_LMGP02010042 SPKIMNVTCJNMOI-RLSIPVDZSA-N
"9,10-dibromo-stearic acid" 16.20706429 440.0929102 0 0 LMFA01090084 UXHXSKUOVZUHBJ-UHFFFAOYSA-N
PG(33:1) 3.078184425 734.5097849 0 0 LMGP04010254_LMGP04010529_LMGP04010172_LMGP04010145_LMGP04010125_LMGP04010311_LMGP04010230_LMGP04010908_LMGP04010456_LMGP04010990_LMGP04010101_LMGP04010083_LMGP04010208_LMGP04010482_LMGP04010325 YBMBGCRCYPZPRW-NYMVISBMSA-N
FA (19:1) 3.41890201 296.2715134 0 0 LMFA01030083 INKQLYSQWHBEGS-ISLYRVAYSA-N
1-Stearoylglycerophosphoserine 3.7768908 525.3065994 0 HMDB0061698 LMGP03050006 ZPDQFUYPBVXUKS-UHFFFAOYSA-N
Alpha-Linolenic acid 3.516368082 278.2244147 C06427 HMDB01388_HMDB0001388_HMDB0030964 LMFA01030152_LMFA01030353 DTOSIQBPPRVQHS-UHFFFAOYSA-N
PE(36:3) 3.352831023 741.5301908 C00350 HMDB0009548_HMDB08967_HMDB0009287_HMDB0009319_HMDB08936_HMDB09319_HMDB09548_HMDB08935_HMDB0009123_HMDB09287_HMDB09352_HMDB09091_HMDB08995_HMDB09027_HMDB0008995_HMDB08996_HMDB0009156_HMDB0008936_HMDB0009091_HMDB0009352_HMDB09092_HMDB0008876_HMDB0009027_HMDB0009092_HMDB08876_HMDB09156_HMDB0008967_HMDB09123_HMDB0009060_HMDB0008935_HMDB09060_HMDB0008996 LMGP02010690_LMGP02010663_LMGP02011222_LMGP02011074_LMGP02010720_LMGP02010048_LMGP02010531_LMGP02010803_LMGP02010878_LMGP02010045_LMGP02010628_LMGP02010908_LMGP02010629_LMGP02010449_LMGP02010608 SUGLKZVXTGKYMP-AVRWMSRUSA-N
Eicosenoic acid 3.389218583 310.2875844 C16526 HMDB02231_HMDB0034296_HMDB0002231_HMDB0062436 LMFA01031118_LMFA01031103_LMFA01030372_LMFA01031093_LMFA01030370_LMFA01030369_LMFA01031098_LMFA01030085_LMFA01030084_LMFA01030087 SGKRVEFZHKULNA-KHPPLWFESA-N
PC(15:1) 7.458674403 479.3010376 0 0 LMGP01070003 CORCYSWIDKFRAW-HIVNOOBXSA-N
1-Stearoylglycerophosphoinositol 7.47442641 600.3274375 0 HMDB0062777_HMDB0061696_HMDB0240261 LMGP06050004 MXAFDFDAIFZFET-HULSJBAWSA-N
FA methyl(16:1) 3.426324303 268.2402219 0 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N
Palmitoleic acid 3.464236668 254.2246587 C08362 HMDB12328_HMDB0003229_HMDB03229 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N
"2,5-dimethyl-tridecenoic acid" 3.496372052 240.2088718 0 0 LMFA01020109 GEHLKZFXBXCLPH-WYMLVPIESA-N
LysoPG(18:1) 3.45554835 510.2957088 0 0 LMGP04050006 FQQQKGAFQIIGLQ-SNZQZGEVSA-N
Farnesyl pyrophosphate 7.524394673 382.1306897 C16689_C06111_C16826_C05859_C00448 HMDB0000961_HMDB00961 LMPR0103010002_LMPR0103010009_LMPR0103010003_LMPR0103010010_LMPR0103010011 VWFJDQUYCIWHTN-YFVJMOTDSA-N
1-Stearoylglycerophosphoglycerol 3.427746667 512.3112904 0 HMDB0061697 LMGP04050009 HFJVKBVEKQHVTO-UHFFFAOYSA-N
"2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan" 7.511836837 356.0530318 0 0 LMPK12090048 POCRQIUFZUZJBZ-UHFFFAOYSA-N
LysoPG(16:0) 3.492558613 484.2798775 0 0 LMGP04050008 BVJSKAUUFXBDOB-LEWJYISDSA-N
Taurine 15.5955293 125.0146833 C00245 HMDB0000251_HMDB00251 0 XOAAWQZATWQOTB-UHFFFAOYSA-N
N-(2-hydroxyhexacosanoyl)-eicosasphinganine 16.5671473 723.709093 0 0 LMSP02020040 UGCVVUIFSSIJJV-ZWBBIZCESA-N
Cer(d36:0) 3.270458892 567.5588114 0 HMDB0011761_HMDB11761 LMSP02020023_LMSP02020008 RFPFMLYRFUPWOS-OIDHKYIRSA-N
N-Palmitoylsphingosine 3.263318888 537.5121196 C00195 HMDB0000790_HMDB00790_HMDB0004949_HMDB04949 LMSP02010036_LMSP02010046_LMSP02010004 DLTXHYMYPKOZOA-TURZORIXSA-N
LacCer(d32:0) 3.389212765 835.6035103 0 0 LMSP0501AB23_LMSP0501AB13 GZAFGNYWSXADAF-RQKHNWCTSA-N
Vitamin A 3.235750538 286.229603 C00473_C00899_C16682_C19962 HMDB06217_HMDB0006217_HMDB0000305_HMDB06216_HMDB00305_HMDB06221_HMDB0006221_HMDB0006216 LMPR01090009_LMPR01090005_LMPR01090011_LMPR01090001 FPIPGXGPPPQFEQ-IOUUIBBYSA-N
13-cis-Retinal 3.238012203 284.2141967 C00376_C16681_C02110 HMDB06218_HMDB0006220_HMDB02152_HMDB0006218_HMDB0001358_HMDB13117_HMDB0013117_HMDB0002152_HMDB01358_HMDB06220 LMPR01090003_LMPR01090035_LMPR01090018_LMPR01090002_LMPR01090017_LMPR01090010_LMPR01090036_LMPR01090008 NCYCYZXNIZJOKI-HWCYFHEPSA-N
2-dehydropantolactone 4.4395738 128.0472959 C01125 0 0 HRTOQFBQOFIFEE-UHFFFAOYSA-N
Maleic acid homopolymer 13.6260242 144.0421907 C00922 HMDB0036232 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N
7-oxoheptanoate 5.988556155 144.0784757 C16590 0 0 OOFMTFUTWFAVGC-UHFFFAOYSA-N
4'-Phosphopantothenate 15.22161886 299.0769868 C03492 HMDB0062700_HMDB01016_HMDB0001016 0 XHFVGHPGDLDEQO-UHFFFAOYSA-N
Folic acid 17.0374945 441.1395765 C00504 HMDB00121_HMDB0000121 0 OVBPIULPVIDEAO-LBPRGKRZSA-N
"4,5-Dihydroorotic acid" 11.67854385 158.032713 C00337 HMDB0003349_HMDB0000528_HMDB00528 0 UFIVEPVSAGBUSI-REOHCLBHSA-N
Orotic acid 10.82093336 156.0170544 C00295 HMDB0000226_HMDB00226 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N
dTDP 14.53885901 402.0226905 C00363 HMDB01274_HMDB0001274 0 UJLXYODCHAELLY-XLPZGREQSA-N
Thymine 7.52649043 126.042859 C00178 HMDB0000262_HMDB00262 0 RWQNBRDOKXIBIV-UHFFFAOYSA-N
XDP 13.64092248 444.0089648 C01337 0 0 YMOPVQQBWLGDOD-UUOKFMHZSA-N
Uridine 9.929621453 244.0695834 C00299 HMDB0000296_HMDB00296 0 DRTQHJPVMGBUCF-XVFCMESISA-N
dADP 14.04055725 411.0343157 C00206 HMDB0001508_HMDB01508 0 DAEAPNUQQAICNR-GFCOJPQKSA-N
CDP 17.14074982 403.0177247 C00112 HMDB0001546_HMDB01546 0 ZWIADYZPOWUWEW-XVFCMESISA-N
Guanosine diphosphate 18.1042334 443.0243768 C00035 HMDB0001201_HMDB01201 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N
Uridine 5'-monophosphate 15.33157047 324.0357886 C00105 HMDB00288_HMDB0000288 0 DJJCXFVJDGTHFX-XVFCMESISA-N
Adenosine diphosphate ribose 14.93522946 559.0714749 C00301 HMDB01178_HMDB0001178 0 SRNWOUGRCWSEMX-UHFFFAOYSA-N
Uridine 5'-diphosphate 16.64682885 404.0019515 C00015 HMDB0000295_HMDB00295 0 XCCTYIAWTASOJW-XVFCMESISA-N
Uridine triphosphate 17.78099408 483.968435 C00075 HMDB0000285_HMDB00285 0 PGAVKCOVUIYSFO-XVFCMESISA-N
dUMP 13.85881648 308.0412107 C00365 HMDB0001409_HMDB01409 0 JSRLJPSBLDHEIO-SHYZEUOFSA-N
Thr/Ser 12.49514592 206.0903726 0 HMDB0029070 0 GXDLGHLJTHMDII-UHFFFAOYSA-N
Ile/Phe/Pro/Pro 7.521985635 472.2690068 0 0 0 QQFSKBMCAKWHLG-MQBSTWLZSA-N
His/Ile/Lys/Met/Pro 10.70118723 624.3405058 0 0 0 RRQOZECEZMMCPS-XAQOOIOESA-N
Cys/Cys/Asp/Asp/Thr 17.5763223 555.130622 0 0 0 VWDKLKGGAFIWSQ-ZJCIEABUSA-N
Cys/Cys/Cys/Asn/Tyr 10.70120778 604.1437587 0 0 0 OBXVTCLCICRRLH-QXKUPLGCSA-N
Ala/Met/Asp/Tyr 10.60598392 498.1792462 0 0 0 REAQAWSENITKJL-DDWPSWQVSA-N
Ala/Leu/Thr/Ala 13.99825833 374.2158899 0 0 0 BDAGVICMEUTBGG-SVNGYHJRSA-N
Cys/Leu/Cys/Tyr 10.6096422 500.1769559 0 0 0 RRZUNEMZRLIYKH-QAETUUGQSA-N
beta-aspartyl-L-leucine 12.4028742 246.1215939 0 HMDB0011166_HMDB11166 0 IYJILWQAFPUBHP-UHFFFAOYSA-N
Met/Ser 10.66071998 236.0829565 0 HMDB0028982 0 WEDDFMCSUNNZJR-UHFFFAOYSA-N
Gln/Leu/Lys/Tyr 17.9516998 550.3105501 0 0 0 UMHFMBFYXQGJPP-TUFLPTIASA-N
Ala/Asp/Ile/Ile/Gln 29.36399507 558.3003259 0 0 0 PXCOBZIBFLOWJA-RAIGWLFXSA-N
Ile/Lys/Ser 17.03017228 346.2215138 0 0 0 AKOYRLRUFBZOSP-BJDJZHNGSA-N
Ala/Leu/Lys/Asp 12.92220877 445.2538963 0 0 0 AZHPCNGFXQJVKX-XUXIUFHCSA-N
Arg/Asp/His/His 29.47256653 580.2830392 0 0 0 YBGSRMHZQSLROB-VGWMRTNUSA-N
Glu/Ile/Ile/Ile/Ile 15.015153 599.3904121 0 0 0 UEZBKGPJHWDYJJ-FNQHACSRSA-N
Ala/Asp/Gly 17.57209445 261.0962203 0 0 0 KIUYPHAMDKDICO-WHFBIAKZSA-N
Ala/Cys/Ile/Ile/Tyr 7.470410462 598.3152177 0 0 0 AIEPWIHAJFYHDA-NCRDQNMOSA-N
N2-gamma-Glutamylglutamine 14.45391875 275.1120795 C05283 HMDB11738_HMDB0011738 0 JBFYFLXEJFQWMU-WDSKDSINSA-N
Ala/Phe/Pro/Thr/Trp 3.802116163 620.2959664 0 0 0 HQPRHBVXLCFZHY-JCQRRGIISA-N
Ala/Cys/Cys/Lys/Lys 7.521321107 551.2567054 0 0 0 QSCITBSGZJOQKF-QXKUPLGCSA-N
Ala/Glu/Ile/Pro/Thr 4.637665575 529.2747501 0 0 0 WMUYDCBTADWQHV-CRADAHJUSA-N
Asp/Gln 15.90569022 261.096344 0 HMDB0028751 0 GSMPSRPMQQDRIB-UHFFFAOYSA-N
His/Lys/Arg/Arg/Tyr 15.17700338 758.4307815 0 0 0 QVNBMYVEHAICEE-LROMGURASA-N
gamma-Glutamylvaline 11.41882588 246.1215589 0 HMDB0011172_HMDB11172 0 AQAKHZVPOOGUCK-XPUUQOCRSA-N
Asp/Met/Asp/Gly 15.95628675 436.1263277 0 0 0 YWUJUOMMLNDABF-CIUDSAMLSA-N
Ile/Ile/Ile/Ile/Ser 16.0144278 557.379019 0 0 0 YBFYZXNLTYGCJR-YTCCEPPISA-N
Asp/Asp/Ile/Met/Arg 17.10158332 648.2902909 0 0 0 PLYMVWVXXPJVQM-GGDDPFQJSA-N
Asn/Cys/Ser 15.09318831 322.0947477 0 0 0 SPIPSJXLZVTXJL-ZLUOBGJFSA-N
Ile/Val 7.498347567 230.1629047 0 HMDB0028920 0 BCXBIONYYJCSDF-UHFFFAOYSA-N
Cys/Cys/Asp/Gly/Ser 16.37594482 483.1093185 0 0 0 HDEIBNWDJUFGMV-JBDRJPRFSA-N
Ala/Asp 16.63344832 204.0745987 0 HMDB0028683 0 XAEWTDMGFGHWFK-UHFFFAOYSA-N
Glu/Lys 16.76331668 275.1482391 C04700 HMDB04207_HMDB0004207 0 BBBXWRGITSUJPB-YUMQZZPRSA-N
Ile/Ile/Ile/Gln/Val 15.459275 584.3898026 0 0 0 XNPJSHAQSRJTDC-PRJJBSRESA-N
Lys/Ser 16.45178223 233.1376837 0 HMDB0028960 0 YSZNURNVYFUEHC-UHFFFAOYSA-N
Ala/Ala/Asp/Tyr 11.39190053 438.1745564 0 0 0 POMJJCKIMFKZEQ-NUZBWSBOSA-N
Ile/Ile/Ile/Ile/Lys 22.22924452 598.44184 0 0 0 MIGDJCBKNROWOU-UMTCVLDUSA-N
Leu/Gly/Ser 18.03366075 275.14826 0 0 0 VGPCJSXPPOQPBK-YUMQZZPRSA-N
Ala/Glu/Ala/Glu 15.03743408 418.1698364 0 0 0 VKXVTBBBPUHACD-XKNYDFJKSA-N
Glu/Gly 15.74501901 204.074653 0 HMDB0028819 0 LSPKYLAFTPBWIL-BYPYZUCNSA-N
Ala/Glu 15.27705509 218.0903453 0 HMDB0028686 0 VYZAGTDAHUIRQA-UHFFFAOYSA-N
Gly/Ser 14.85721461 162.063933 0 HMDB0028850 0 BCCRXDTUTZHDEU-UHFFFAOYSA-N
Glu/Glu/Lys/Pro 16.22122013 501.243314 0 0 0 WWTOBYDOJCBNLS-AJNGGQMLSA-N
Asp/Ile/Ile/Ile/Ile 15.31313255 585.3737223 0 0 0 OKAHFQLPVLQHHJ-UPBZFLHXSA-N
Ala/Leu/Trp/Ser 7.51263854 475.2425694 0 0 0 CFRVITSOCWONOX-VKOGCVSHSA-N
Ala/Ala/Ala 10.46226833 231.1220969 0 0 0 BYXHQQCXAJARLQ-ZLUOBGJFSA-N
4-Hydroxybenzaldehyde 7.521616212 122.03684 C00633 HMDB11718_HMDB0011718 0 RGHHSNMVTDWUBI-UHFFFAOYSA-N
C11354 7.515525745 128.0473081 C11354 0 LMFA01031001 VPGPQVKJUYKKNN-AWYLAFAOSA-N
Azelaic acid 11.33284616 188.1048342 C08261 HMDB0000784_HMDB00784 LMFA01170054 BDJRBEYXGGNYIS-UHFFFAOYSA-N
"trans-Cyclohexane-1,2-diol" 6.313632405 116.0838053 C03739 0 0 PFURGBBHAOXLIO-PHDIDXHHSA-N
Galactose 13.16217378 180.0634412 C01381_C00984_C00738_C00124 HMDB00143_HMDB0000143_HMDB0033704_HMDB0062170 0 WQZGKKKJIJFFOK-UHFFFAOYSA-N
METABOLITES_END
#END