#METABOLOMICS WORKBENCH carlo_g_20240423_214000 DATATRACK_ID:4793 STUDY_ID:ST003179 ANALYSIS_ID:AN005222 PROJECT_ID:PR001978
VERSION 1
CREATED_ON April 23, 2024, 11:15 pm
#PROJECT
PR:PROJECT_TITLE Property and Activity Refinement of Dihydroquinazolinone-3-carboxamides as
PR:PROJECT_TITLE Orally Efficacious Antimalarials that Target PfATP4
PR:PROJECT_SUMMARY The development of new antimalarial classes is pertinent because of resistance
PR:PROJECT_SUMMARY against the current antimalarial treatments. To contribute to the global effort
PR:PROJECT_SUMMARY to create new antimalarial therapies, we previously disclosed initial findings
PR:PROJECT_SUMMARY on the optimization of the dihydroquinazolinone-3-carboxamide class that targets
PR:PROJECT_SUMMARY PfATP4. The preliminary optimization generated analogs, such as 4, that
PR:PROJECT_SUMMARY exhibited potent in vitro asexual stage activity but only showed modest oral
PR:PROJECT_SUMMARY efficacy in a P. berghei mouse model attributed to its low aqueous solubility
PR:PROJECT_SUMMARY and modest metabolic stability. Here we report on correcting these parameters to
PR:PROJECT_SUMMARY improve in vivo efficacy. We show that the incorporation of heterocycle systems
PR:PROJECT_SUMMARY in the 8-position of the scaffold markedly improved aqueous solubility without a
PR:PROJECT_SUMMARY significant loss of asexual parasite activity. Certain configurations of
PR:PROJECT_SUMMARY pyrazoles in the 8-position were found to provide the greatest attainable
PR:PROJECT_SUMMARY balance between parasite activity, aqueous solubility, and metabolic stability.
PR:PROJECT_SUMMARY We were able to show that modifications made to the optimized analogs, such as
PR:PROJECT_SUMMARY WJM992 did not perturb the sensitivity to PfATP4 drug-resistant parasites or
PR:PROJECT_SUMMARY alter on-target activity in a PfATP4-associated parasite cytosolic Na+ flux
PR:PROJECT_SUMMARY assay and gave a distinct metabolic signature indicative of other PfATP4
PR:PROJECT_SUMMARY inhibitors. The optimized analogs showed an appreciable efficacy in malaria
PR:PROJECT_SUMMARY mouse models and blocked sexual stage gamete development preventing transmission
PR:PROJECT_SUMMARY to mosquitoes.
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 Property and Activity Refinement of Dihydroquinazolinone-3-carboxamides as
ST:STUDY_TITLE Orally Efficacious Antimalarials that Target PfATP4
ST:STUDY_SUMMARY The development of new antimalarial classes is pertinent because of resistance
ST:STUDY_SUMMARY against the current antimalarial treatments. To contribute to the global effort
ST:STUDY_SUMMARY to create new antimalarial therapies, we previously disclosed initial findings
ST:STUDY_SUMMARY on the optimization of the dihydroquinazolinone-3-carboxamide class that targets
ST:STUDY_SUMMARY PfATP4. The preliminary optimization generated analogs, such as 4, that
ST:STUDY_SUMMARY exhibited potent in vitro asexual stage activity but only showed modest oral
ST:STUDY_SUMMARY efficacy in a P. berghei mouse model attributed to its low aqueous solubility
ST:STUDY_SUMMARY and modest metabolic stability. Here we report on correcting these parameters to
ST:STUDY_SUMMARY improve in vivo efficacy. We show that the incorporation of heterocycle systems
ST:STUDY_SUMMARY in the 8-position of the scaffold markedly improved aqueous solubility without a
ST:STUDY_SUMMARY significant loss of asexual parasite activity. Certain configurations of
ST:STUDY_SUMMARY pyrazoles in the 8-position were found to provide the greatest attainable
ST:STUDY_SUMMARY balance between parasite activity, aqueous solubility, and metabolic stability.
ST:STUDY_SUMMARY We were able to show that modifications made to the optimized analogs, such as
ST:STUDY_SUMMARY WJM992 did not perturb the sensitivity to PfATP4 drug-resistant parasites or
ST:STUDY_SUMMARY alter on-target activity in a PfATP4-associated parasite cytosolic Na+ flux
ST:STUDY_SUMMARY assay and gave a distinct metabolic signature indicative of other PfATP4
ST:STUDY_SUMMARY inhibitors. The optimized analogs showed an appreciable efficacy in malaria
ST:STUDY_SUMMARY mouse models and blocked sexual stage gamete development preventing transmission
ST:STUDY_SUMMARY to mosquitoes.
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
#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 - DMSO_1 Sample source:Pf3D7 | Treatment:DMSO RAW_FILE_NAME=DMSO_1.raw
SUBJECT_SAMPLE_FACTORS - DMSO_2 Sample source:Pf3D7 | Treatment:DMSO RAW_FILE_NAME=DMSO_2.raw
SUBJECT_SAMPLE_FACTORS - DMSO_3 Sample source:Pf3D7 | Treatment:DMSO RAW_FILE_NAME=DMSO_3.raw
SUBJECT_SAMPLE_FACTORS - DMSO_4 Sample source:Pf3D7 | Treatment:DMSO RAW_FILE_NAME=DMSO_4.raw
SUBJECT_SAMPLE_FACTORS - KAE609_5x_1 Sample source:Pf3D7 | Treatment:KAE609_5x_IC50 RAW_FILE_NAME=KAE609_5x_1.raw
SUBJECT_SAMPLE_FACTORS - KAE609_5x_2 Sample source:Pf3D7 | Treatment:KAE609_5x_IC50 RAW_FILE_NAME=KAE609_5x_2.raw
SUBJECT_SAMPLE_FACTORS - KAE609_5x_3 Sample source:Pf3D7 | Treatment:KAE609_5x_IC50 RAW_FILE_NAME=KAE609_5x_3.raw
SUBJECT_SAMPLE_FACTORS - KAE609_20x_1 Sample source:Pf3D7 | Treatment:KAE609_20x_IC50 RAW_FILE_NAME=KAE609_20x_1.raw
SUBJECT_SAMPLE_FACTORS - KAE609_20x_2 Sample source:Pf3D7 | Treatment:KAE609_20x_IC50 RAW_FILE_NAME=KAE609_20x_2.raw
SUBJECT_SAMPLE_FACTORS - KAE609_20x_3 Sample source:Pf3D7 | Treatment:KAE609_20x_IC50 RAW_FILE_NAME=KAE609_20x_3.raw
SUBJECT_SAMPLE_FACTORS - WJM992_1 Sample source:Pf3D7 | Treatment:WJM992 RAW_FILE_NAME=WJM992_1.raw
SUBJECT_SAMPLE_FACTORS - WJM992_2 Sample source:Pf3D7 | Treatment:WJM992 RAW_FILE_NAME=WJM992_2.raw
SUBJECT_SAMPLE_FACTORS - WJM992_3 Sample source:Pf3D7 | Treatment:WJM992 RAW_FILE_NAME=WJM992_3.raw
#COLLECTION
CO:COLLECTION_SUMMARY P. falciparum cultures (3D7 strain) synchronized to the mid trophozoite stage
CO:COLLECTION_SUMMARY were magnet purified to achieve a parasitemia of >90% and hematocrit of 0.5%.
CO:COLLECTION_SUMMARY Infected RBCs were treated with 70 nM of compound 10ah (5 x EC50), 5 nM (5 x
CO:COLLECTION_SUMMARY EC50), or 20 nM (20 x EC50) of the known PfATP4 inhibitor KAE609 1, or an
CO:COLLECTION_SUMMARY equivalent volume of vehicle (DMSO) for 5 h with a minimum of three independent
CO:COLLECTION_SUMMARY incubations per condition. Following compound incubation, cultures were
CO:COLLECTION_SUMMARY centrifuged at 1,200 g for 3 min, the media was removed, and the cell pellets
CO:COLLECTION_SUMMARY were washed in 1 mL of ice-cold PBS. Samples were again centrifuged at 1,200 g
CO:COLLECTION_SUMMARY for 3 min to remove all of the PBS and metabolites were extracted from 5 x 107
CO:COLLECTION_SUMMARY cells using 90 µL of ice-cold methanol extraction solvent. Samples were then
CO:COLLECTION_SUMMARY incubated on an automatic vortex mixer at 4 °C for 1 h before being centrifuged
CO:COLLECTION_SUMMARY at 21,000 g for 10 min. The supernatants were transferred into high-performance
CO:COLLECTION_SUMMARY liquid chromatography (HPLC) vials and stored at -80 °C until liquid
CO:COLLECTION_SUMMARY chromatography-mass spectrometry (LC-MS) analysis. A 10 µL aliquot from each
CO:COLLECTION_SUMMARY sample was pooled to serve as a quality control sample for monitoring instrument
CO:COLLECTION_SUMMARY reproducibility and to aid downstream metabolite identification.
CO:SAMPLE_TYPE Plasmodium cells
#TREATMENT
TR:TREATMENT_SUMMARY P. falciparum cultures (3D7 strain) synchronized to the mid trophozoite stage
TR:TREATMENT_SUMMARY were magnet purified to achieve a parasitemia of >90% and hematocrit of 0.5%.
TR:TREATMENT_SUMMARY Infected RBCs were treated with 70 nM of compound 10ah (5 x EC50), 5 nM (5 x
TR:TREATMENT_SUMMARY EC50), or 20 nM (20 x EC50) of the known PfATP4 inhibitor KAE609 1, or an
TR:TREATMENT_SUMMARY equivalent volume of vehicle (DMSO) for 5 h with a minimum of three independent
TR:TREATMENT_SUMMARY incubations per condition. Following compound incubation, cultures were
TR:TREATMENT_SUMMARY centrifuged at 1,200 g for 3 min, the media was removed, and the cell pellets
TR:TREATMENT_SUMMARY were washed in 1 mL of ice-cold PBS. Samples were again centrifuged at 1,200 g
TR:TREATMENT_SUMMARY for 3 min to remove all of the PBS and metabolites were extracted from 5 x 107
TR:TREATMENT_SUMMARY cells using 90 µL of ice-cold methanol extraction solvent. Samples were then
TR:TREATMENT_SUMMARY incubated on an automatic vortex mixer at 4 °C for 1 h before being centrifuged
TR:TREATMENT_SUMMARY at 21,000 g for 10 min. The supernatants were transferred into high-performance
TR:TREATMENT_SUMMARY liquid chromatography (HPLC) vials and stored at -80 °C until liquid
TR:TREATMENT_SUMMARY chromatography-mass spectrometry (LC-MS) analysis. A 10 µL aliquot from each
TR:TREATMENT_SUMMARY sample was pooled to serve as a quality control sample for monitoring instrument
TR:TREATMENT_SUMMARY reproducibility and to aid downstream metabolite identification.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY P. falciparum cultures (3D7 strain) synchronized to the mid trophozoite stage
SP:SAMPLEPREP_SUMMARY were magnet purified to achieve a parasitemia of >90% and hematocrit of 0.5%.
SP:SAMPLEPREP_SUMMARY Infected RBCs were treated with 70 nM of compound 10ah (5 x EC50), 5 nM (5 x
SP:SAMPLEPREP_SUMMARY EC50), or 20 nM (20 x EC50) of the known PfATP4 inhibitor KAE609 1, or an
SP:SAMPLEPREP_SUMMARY equivalent volume of vehicle (DMSO) for 5 h with a minimum of three independent
SP:SAMPLEPREP_SUMMARY incubations per condition. Following compound incubation, cultures were
SP:SAMPLEPREP_SUMMARY centrifuged at 1,200 g for 3 min, the media was removed, and the cell pellets
SP:SAMPLEPREP_SUMMARY were washed in 1 mL of ice-cold PBS. Samples were again centrifuged at 1,200 g
SP:SAMPLEPREP_SUMMARY for 3 min to remove all of the PBS and metabolites were extracted from 5 x 107
SP:SAMPLEPREP_SUMMARY cells using 90 µL of ice-cold methanol extraction solvent. Samples were then
SP:SAMPLEPREP_SUMMARY incubated on an automatic vortex mixer at 4 °C for 1 h before being centrifuged
SP:SAMPLEPREP_SUMMARY at 21,000 g for 10 min. The supernatants were transferred into high-performance
SP:SAMPLEPREP_SUMMARY liquid chromatography (HPLC) vials and stored at -80 °C until liquid
SP:SAMPLEPREP_SUMMARY chromatography-mass spectrometry (LC-MS) analysis. A 10 µL aliquot from each
SP:SAMPLEPREP_SUMMARY sample was pooled to serve as a quality control sample for monitoring instrument
SP:SAMPLEPREP_SUMMARY reproducibility and to aid downstream metabolite identification.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um)
CH:SOLVENT_A 20 mM ammonium carbonate
CH:SOLVENT_B Acetonitrile
CH:FLOW_GRADIENT 0–10 min, 80–50% B; 10–12 min, 50–5% B; 12–14 min, 5% B; 14–16 min,
CH:FLOW_GRADIENT 5–80% B and 16–22 min, 80% B
CH:FLOW_RATE 0.35 mL/min
CH:COLUMN_TEMPERATURE 25
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 120
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS Data were acquired as a full scan in positive and negative ionization modes with
MS:MS_COMMENTS a heated electrospray source and an Orbitrap resolution of 120,000 from 70 to
MS:MS_COMMENTS 1,050 m/z. Ion source voltage was 3,500 V in positive mode and 2,500 V in
MS:MS_COMMENTS negative mode. The ion transfer tube temperature was 325 °C and the vaporizer
MS:MS_COMMENTS temperature was 350 °C. Gas mode was set to static with sheath gas, aux gas,
MS:MS_COMMENTS and sweep gas at 50, 10, and 1, respectively. Samples within the LC-MS batch
MS:MS_COMMENTS were sorted according to blocks of replicates and randomized. To facilitate
MS:MS_COMMENTS metabolite identification, approximately 350 authentic metabolite standards were
MS:MS_COMMENTS analyzed before the LC-MS batch, and their peaks and retention time were
MS:MS_COMMENTS manually checked using the MZmine software. Pooled biological quality control
MS:MS_COMMENTS samples and extraction solvent blanks were analyzed periodically throughout the
MS:MS_COMMENTS batch to monitor LC-MS signal reproducibility and assist metabolite
MS:MS_COMMENTS identification procedures. Raw LC-MS metabolomics data were analysed using the
MS:MS_COMMENTS open source software, IDEOM (http://mzmatch.sourceforge.net/ideom.php). Briefly,
MS:MS_COMMENTS the IDEOM workflow uses msconvert to convert raw files to mzXML format, XCMS
MS:MS_COMMENTS (Centwave) to pick LC-MS peak signals, and MZmatch for alignment and annotation
MS:MS_COMMENTS of related metabolite peaks. Default IDEOM parameters were used to eliminate
MS:MS_COMMENTS unwanted noise and artifact peaks. Confident metabolite identification was made
MS:MS_COMMENTS by matching accurate masses to the retention time of the ~350 authentic
MS:MS_COMMENTS standards. When these authentic standards were unavailable, putative metabolite
MS:MS_COMMENTS identification used accurate mass and predicted retention times, as previously
MS:MS_COMMENTS described. Metabolite abundance was represented by LC-MS peak height.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak height
MS_METABOLITE_DATA_START
Samples WJM992_1 WJM992_2 WJM992_3 KAE609_20x_1 KAE609_20x_2 KAE609_20x_3 KAE609_5x_1 KAE609_5x_2 KAE609_5x_3 DMSO_1 DMSO_2 DMSO_3 DMSO_4
Factors Sample source:Pf3D7 | Treatment:WJM992 Sample source:Pf3D7 | Treatment:WJM992 Sample source:Pf3D7 | Treatment:WJM992 Sample source:Pf3D7 | Treatment:KAE609_20x_IC50 Sample source:Pf3D7 | Treatment:KAE609_20x_IC50 Sample source:Pf3D7 | Treatment:KAE609_20x_IC50 Sample source:Pf3D7 | Treatment:KAE609_5x_IC50 Sample source:Pf3D7 | Treatment:KAE609_5x_IC50 Sample source:Pf3D7 | Treatment:KAE609_5x_IC50 Sample source:Pf3D7 | Treatment:DMSO Sample source:Pf3D7 | Treatment:DMSO Sample source:Pf3D7 | Treatment:DMSO Sample source:Pf3D7 | Treatment:DMSO
formyl-isoglutamine 23867.70508 35652.55859 33147.08594 31571.1875 37571.00391 31265.49414 98797.11719 69709.67188 81190.35938 146232.7344 150511.6094 143846.2813 160954.3125
Phosphoserine 37609.13281 27685.65039 26482.31055 36774.02734 31943.24219 32916.25391 37131.94531 33727.06641 60315.80078 61366.75 76765.125 74210.54688 71467.42188
Hydantoin-5-propionic acid 39525.57813 33456.38281 29979.85156 28511.26563 33116.08203 42720.94922 93107.00781 68652.875 84043.19531 139436.4063 114184.2734 137499.9688 163891.25
2-Amino-3-carboxymuconic acid semialdehyde 56930.47656 78528.27344 90259.49219 88744.77344 91175.57031 87628.03906 108296.9688 140912 104648.6719 128791.6563 151359.1094 160515.7344 170679.5469
N2-Succinyl-L-glutamic acid 5-semialdehyde 60239.10938 33609.64844 27311.88281 58562.16016 52858.48438 119172.375 18228.66211 21925.58008 23999.51953 25408.92969 18296.97852 18764.17773 21356.26953
Leucodopachrome 86846.61719 33773.41406 34058.63281 87976.1875 81358.50781 134371.0625 35989.88281 38317.29297 36038.57813 42788.32813 31646.36133 36505.65625 36735.73047
N-Formimino-L-glutamate 88277.86719 93027.25781 93601.79688 65620.36719 81169.70313 73663.21094 155394.5938 165775.4688 184430.4531 200217.9531 206895.1875 197610.0469 181679.7031
Acetylphosphate 91482.50781 85552.32031 111272.0625 101127.9297 86895.38281 87241.89063 107269.5859 79272.74219 95192.70313 256680.3906 183142.3438 170446.9063 189727.4688
Imidazoleacetic acid ribotide 92861.14063 77461.28125 68683.53125 0 0 79118.89844 255773.375 264881.625 258320.6719 520518.6563 403633.4063 488003.25 467651.125
N-Hydroxy-L-tyrosine 96255.375 84698.67188 84733.0625 100636.6172 117801.3125 142117.2969 72972.33594 70280.375 71639.27344 63557.19141 61760.29688 69943.29688 70303.29688
2-Aminomuconic acid 101862.7109 97394.61719 109671.0078 112661.5703 122494.8906 126008.2969 155707.2656 98457.71875 154810.2813 145854.4375 182310.8438 165214.2813 117464.6641
Glutamic gamma-semialdehyde 102351.9375 109505.1953 101699.1328 114594.3906 121359.1797 119709.5781 246821.3594 228980.9063 242541.4063 285661.7813 299699.1875 315964.75 297613.125
4-Hydroxyphenylacetaldehyde-oxime 106151.4531 109899.7266 160093.0625 150685.6875 188964.3594 74467.13281 271448.75 111918.9609 120045.4531 202799.0938 228351.7813 239322.2813 183395.7813
3-Mercaptolactic acid 108276.4375 94595.10156 77633.42188 107888.9688 78753.50781 122085.6719 114194.5938 145275 93070.0625 95059.48438 90880 98367.21094 126357.3438
5-Acetamidovalerate 141871.75 290512.6875 203324.0625 285904.1875 231337.9063 270175.875 426527.3438 309342.8125 362054.7813 395126.875 379057.0938 453312.9375 425765.0313
2-Hydroxyethanesulfonate 142971.7969 153233.2656 149414.2188 166475.2188 168212.7969 177954.1563 193833.875 164219.4688 161505.4219 151613.1094 160319.5469 147520.7031 175764.1875
"N,N-Dihydroxy-L-tyrosine" 164959.875 277821.7813 225121.1719 218473.1094 165030.3438 255432.2188 309047.75 292846.1563 283977.8125 379830.0938 332899.5938 275927.5625 287843.4688
"5-(2'-Formylethyl)-4,6-dihydroxypicolinate" 170262.2969 344298.1563 229284.1719 201118.7656 365027.8438 291082.875 378573.2188 314114.375 425892.2188 118898.9609 88249.47656 318940.5625 303475.3438
3-Hydroxyanthranilic acid 193935.2656 189213.2344 107222.4531 232805.9375 165439.7188 207268.2031 179242.75 148010.9375 209969.1719 230087.5 227803.9063 262428.9688 238161.1563
Dopaquinone 225444.4844 183574.5 234973.6094 212517.7969 194222.5469 192496.4844 288324.0938 233932.4844 290310 314760.7188 313039.9375 287117.5625 309171.7188
Hydroxypyruvic acid 290045.3125 159454.1406 157749.9531 230121.3281 227291.4063 342142.9375 119340.1797 115888.2188 109087.9141 219167.7031 139425.0625 145138.0938 223705.7344
2-Aceto-2-hydroxybutanoic acid 478220.1563 287249.1563 359069.9688 425065.1563 412547.7813 358635.2813 340536.4063 316008.3125 322383.25 308535.4688 332542.0938 305209.5 379561.8438
Pyruvaldehyde 571004.75 315079.8125 300506.3438 508164.4375 597827.4375 920487.8125 266916.3125 295433.75 257282.4531 355538.0938 283944.875 275338.375 275338.2188
Ketoleucine 732434.25 835217.1875 906149.125 727225.4375 758290.25 963816.9375 1010884.313 1556181.75 1254115.625 783371.9375 909618.125 1005317.438 1101626.125
N-Acetyl-L-aspartic acid 771362.375 815140.375 775592.75 865211.625 765369.9375 833269.8125 1020453.75 1034941.75 1000558.875 1354431.25 1416167.875 1394572.75 1194682.25
Aspartate-semialdehyde 908470.0625 833914.5 798919.625 993615.5 846961.5 789694.125 855537.625 705016.1875 817619.625 677014.375 776203.6875 676685.4375 633724.25
5-Aminolevulinic acid 971394.875 977478.8125 1114828.75 1117289.125 1097242.125 1331473.75 986336.6875 1015446.563 972384.5 714650.625 767190.125 789756.4375 757954.375
Sulfoacetaldehyde 990862.6875 945105.0625 973468.75 1002268.813 991529.4375 1024367.875 1069532.625 973809.125 988023.8125 1403160.375 1208734.25 1190021.625 1262345.875
Quinic acid 1469293 1486881.75 1466501.75 1387332.875 1395212.625 1296661 1349801.875 1179480.25 1291190.875 1124149.75 1249929.375 1104091.125 1130624.75
Hydroxymethylphosphonate 1794604.5 1628590.625 1565228.375 1464149.875 1529101.625 1649319.75 2011289 1757144.5 2131800.5 2879991 2755924.5 2699137.75 2570111.75
2-Keto-glutaramic acid 1885723.5 1815544.5 2173129.75 2424868.5 2250148 2379227.5 2486989.5 2361728.5 2250288.25 2402751.75 2173258 2197087.5 2404894
Glycine 1964728.125 1791442.75 1857043.625 2016358.375 1972269.375 1902140.25 1954404.75 1808320.75 1985575 2114698.25 1966813.875 1904691 2035357.125
Hydroxypropionic acid 2176395 1940467.875 2123280.75 2442893.25 2244491.5 2436049.5 2208383.5 2594476.75 2742340.5 2840560 2579285.25 2642729 2466185.25
Dopamine 2545391.25 3103183.25 2642937 2526216 3292873 2478983.5 3568361.5 4251790.5 3246799.25 5161638 3801784.75 4276852 4939109
Pyroglutamic acid 4481369.5 4597583.5 4864185.5 5361968 5540972 5935887.5 6730176 6604012 6538599 7072004.5 7348424.5 7242039 6727365.5
Tyrosine 5009429.5 5123916.5 5789598 6279795.5 6374361 6427241 5811240 6019229 6049452 5355452.5 5122159.5 5298327.5 5293848
O-Acetylserine 7152201.5 7481883.5 9109085 10184914 10056878 10084077 13523375 12571560 13765192 12411724 13194565 11966686 12343816
N-Acetylglutamic acid 9597729 9220185 8066425.5 8914350 8716195 9930809 7758745.5 7921586 7464307.5 8249657 7751149 8423856 7884722.5
N-Succinyl-L-glutamate 19744062 20924308 20550038 24796192 23998484 25287566 36336728 35168500 31921662 43480556 44716128 43103508 41532624
Glutamic acid 131506784 127960536 121599560 129864496 124702728 129525008 103389680 93846568 98586760 92326192 92951440 89178760 82385032
Dihydroclavaminic acid 38715.49609 38762.07422 43421.59375 46924.81641 50310.00391 57009.00391 138595.4531 123388.0625 131580.5938 132081.4219 168978.5313 149825.9063 149543.8125
4-Coumaryl alcohol 56696.04297 112976.0234 63541.68359 91971.13281 85831.02344 102967.2578 62643.14453 139377.9375 86038.82031 81768.24219 53502.99219 66343.28906 177078.8438
Reticuline 181785.6406 157106.9375 157650.7344 157561.875 175456.5469 152752.2813 150121.3281 128425.7422 158430.9063 179697.9688 153651.3906 159854.4375 150837.6719
Clavulanate 227450.5625 298781.625 183894.7344 214076.9375 276880.5 254029.6875 445309.4688 279515.0313 334450.7813 790010.5 418784.9688 544967.5625 341601.6563
3-Isopropenyl-6-oxoheptanoate 253036.0781 286792.625 226525.2188 237921.5156 233611.4219 317082.2188 301433.4688 324407 241285.0938 253795.1094 300777.625 281950.1875 263208.1563
Chelirubine 377578.375 298096.1875 273799.6563 356613.8125 418663.7188 684425.5 333628.7813 391657.5938 382318.2188 513977.9688 473861.2188 592079.5625 583156.4375
Xanthoxin 398191.4375 470773.4375 374000.2188 344340.375 359112.625 394447.5 422317.8438 645297.0625 511317.7188 331582.9688 390001.75 424302.4063 499805.625
Ascorbate 0 0 0 0 0 15071.25684 0 3759 14963.26953 42194.26172 27149.08984 39200.33594 35097.15234
Glyceraldehyde 3-phosphate 0 0 0 0 16095.44336 0 0 3759 0 50594.53516 32910.40234 36305.60938 37125.83203
6-Phosphogluconic acid 22267.36133 18539.55273 16380.35449 22276.65234 17248.85156 20856.71875 16569.10742 10917.65039 12921.5625 18926.92188 17103.55078 23311.39453 13370.03223
Uridine diphosphate glucuronic acid 28816.67578 39380.55859 26953.48047 34718.07422 34074.16016 42053.625 29049.08789 27052.63086 32176.03906 24457.27344 21916.05664 28611.5625 20596.60938
"Glyceric acid 1,3-biphosphate" 53573.01953 49013.51953 67199.70313 52323.93359 52802.11328 49449.88281 61025.52344 67490.09375 54906.80859 93236.86719 100286.9375 103613.2031 99483.82031
Fucose 1-phosphate 63166.84766 40688.46484 38040.375 47264.55078 30346.60352 33185.23828 139112.3594 110901.7734 102250.9688 266528.5 233811.2813 251381.3438 211901.6094
3-Phosphoglyceric acid 66558.96094 59309.36328 68054.78906 53261.32813 59821.65625 56933.50781 33216.88672 41592.19922 26587.64844 46454.24219 41169.03516 35209.53125 51137.89453
Phosphoenolpyruvic acid 67291.90625 57726.00781 61149.26953 57132.00781 60115.90625 45976.89063 31028.58789 26206.0957 0 0 0 0 0
Guanosine diphosphate mannose 82050.79688 73638.39063 72680.33594 102562.5391 85888.82813 95385.98438 98005.71094 93085.35938 87379.67188 120120.2734 112679.1172 126543.1328 110710.3281
trans-Aconitic acid 115026.0234 91761.40625 92635.01563 87080.40625 88774.97656 97439.14844 103885.875 105365.8438 114019.0391 90330.99219 94742.08594 101543.1016 90485.75
2-Amino-4-methylenepentanedioic acid 115193.1406 133600.1875 134657.5781 87006.5625 133862.7969 113758.3984 156501.8438 197656.6406 178782.6875 220663.3438 207794.6406 211207.6406 208528.2969
Deoxyribose 124638.9063 92691.90625 105667.7734 138191.1875 128415.0078 99681.51563 98086.82813 109787.6563 90584.53125 117515.1016 108164.6719 86729.50781 69952.54688
"3-carboxy-2,3-dihydroxypropanoate" 153933.5156 171570.8281 174868.2344 166142.625 166890.6719 168070.0938 168443.9844 183230.5313 180051.7188 185138.2656 181889.4063 193301.6094 184047.6875
Dihydroxyacetone phosphate 160477.3281 141630.8281 159014.9063 102964.1719 147447.2813 141272.4688 22472.12109 21593.82031 25283.17969 0 27685.32813 24134.7832 26187.625
Ribose 5-phosphate 176099.9531 166234.3906 190751.4063 193984.6563 190220.4688 221664.9063 167585.0469 152137.1406 140052.3281 277530.2813 249811.6406 246818.3438 294533.5
Xylose 179373.0625 134812.9219 134405.0156 178561.3906 164337.3594 135769.3906 149610.7031 93774.6875 161382.4844 150936.9688 143569.7813 131482.5156 134423.6875
Glucuronic acid 180433.4375 195825.5469 229323.1875 191506.4375 234625.4688 205540.0156 140350.375 131060.8281 116744.4297 150787.6406 130471.75 142763.375 182440.7969
cis-Aconitic acid 186344.2969 171740.5781 214064.3438 175511.7813 160953.3281 166589.5938 190291.1719 182915.4375 188719.2969 333558 252048.9063 300137.625 298488.4375
N-Acetyl-D-Glucosamine 6-Phosphate 190819.6875 166160.6875 163425.4531 154635.2656 159892.5156 119695.7109 131371.9063 147603.3594 129217.4844 183922.4688 165509.8438 193991.7188 150875.7813
Deoxyribose 5-phosphate 226086.3281 228718.3125 236240.25 256911.5781 289629.0313 261513.25 173223.0313 164063.9531 136581.0313 268372.0938 357830.75 335648.5 297126.875
3-Propylmalate 246329.0938 172230.6406 211523 220102.3906 213069 216034.625 216720.8281 187358.2188 232259.3594 224872.3594 185733.3438 236111.4688 198279.4375
Glyceric acid 247699.9844 268170.3438 270581.5313 249392.2188 273686.125 241938.4375 234644.8594 234409.9063 230690.9219 323018.9063 342145.9063 342705.9688 334437.375
Fumaric acid 254374.0313 195014.7344 198459.0469 243493.4063 215062.8281 157330.1406 298897.3438 329192.5625 241021.9063 377673.2188 418357.4063 362700.375 309069.625
Ribose 256526.2969 255839.2031 280544.75 281285.4375 311167.8438 261970.875 359187.7813 309662.9688 286241.375 406965.0313 324237.6563 310927.4375 358277.875
Sedoheptulose 7-phosphate(2-) 257885.875 187758.5313 207566.9375 271306.0938 199355.0313 250412.25 540931.5625 439082.125 416927.8438 862405.4375 804739 789249.9375 869219.625
Glucosamine 6-phosphate 380711.0313 300075.2188 394618.3125 271361.25 356730.9688 340119.8125 224030.1719 186649.6719 223599.5156 181308.75 140190.7344 133350.3125 217684.3438
Diketogulonic acid 398419.4688 433727.8125 546339.0625 381061.1563 437646.5 477283.9375 196038.5313 473131.8125 386466.8438 384253.5313 452761.625 671465.1875 675438.125
Pyruvic acid 439405.8438 352416.7813 391883.1875 368848.125 463263.5625 379283.9688 1031297 986746.75 973705.3125 1950687 1901453.625 1915221 1796788.875
Arabinonate 446797.125 367332.2813 437799.6563 459619.375 563131.5 440700.1875 405230.75 383715.0625 386714.6563 370086.8438 337519.0313 389038.9063 371355.1563
2-Dehydro-3-deoxy-D-glucarate 608963.6875 735194.8125 931430.5625 617258.625 653377.1875 813074.875 590148.875 693853.875 771024.75 546963.6875 595205.6875 942683 1133633.75
3-Ethylmalate 724679.0625 639282.4375 713019.125 724755.125 769727.5 714238 711089.5 682407.875 720613.5625 694241.6875 669642.8125 745109.0625 652901.125
5-Dehydro-4-deoxy-D-glucarate 878276.625 1003129.063 1186551.875 882328.25 923590.3125 1046148.125 986180.25 1073220.75 1043109.813 1031384.5 1076711.5 1384570.5 1367002
Citric acid 897969.9375 949444.6875 1117247.25 911835.3125 854369.625 939535.125 86597.19531 58229.625 86550.75781 1031384.5 1034259.125 1274131.75 1241035.875
Fructose 6-phosphate 932870.5 906417.875 1108905.625 900968.375 1081647.375 1021950 754827.1875 762406.75 788513.6875 1273345.375 820465.125 837557.875 1232682
2-Acetolactate 1173153.75 779234.5 979374 977053.4375 1059270.25 857887.3125 807301.4375 692685.9375 777812.3125 777138.125 691483.25 707852.5625 546679.375
Malic acid 1297892.125 1161183.5 1413038.375 1380784 1404645.625 1593889.625 1436321.875 1564783.875 1891942 2862844.5 2391262.25 2732559.75 3609270.25
3-ketothreonate 1413548.625 1302446.625 1395052.875 1677733.375 1494802.125 1676994.875 1947974.75 1936621.75 1959995.125 2227185.25 2315470.25 2502149.75 2366250.5
UDP-glucose 1443086 1390735.75 1515297.125 1379641.75 1366248 1586296.25 1360609.75 1261870.125 1509408.75 1397192.75 1413705 1394853.375 1446333.625
Erythronic acid 1483309.375 1484082.625 1527392.375 1844188.875 1905159.75 1702688.875 3331778 3050331.5 2947199 4090587 4140147.75 3733978.5 3804357.75
"2,5-Dioxopentanoate" 1570647.5 1514046.125 1403937.875 1586694.875 1600010.375 1665779 1666438.5 1630921.25 1620742.875 1859829.25 1709289.75 1777724.125 1542657.875
Malonic semialdehyde 1924863.625 1902462.75 1976347.125 1909474.25 2049073.75 1942104.25 1918470.25 1843892 1842270 1855026.25 1972671.375 1820582.625 1882940.25
Mannitol 1-phosphate 1974098.75 1909899.75 2208904.25 1885998 2145020.5 2132869.75 1770559 1584737.625 1896939.625 3080709.75 2056129.625 2059374.125 3206860.5
Oxoglutaric acid 3065322 2428045.75 2833786.5 2929480.5 2913836.25 2918469.25 3057217.5 2298386.25 3089843.25 11538050 7970076.5 7770537 10789802
Galactose 3201767 3104972.5 3269554 2826322.75 2887873.5 3017195.25 2615656.75 2567609 2714869.25 2478000.5 2048307.5 2185034.5 2404390.25
3-Dehydro-L-threonate 4150101.75 3187921.5 3861672 4495872.5 4363950 4695627.5 5315238 4773379.5 5410412.5 7237835 6590468.5 6286492.5 6174130
"Gulono-1,4-lactone" 4494919.5 4329899 4262469.5 4262541.5 4358026.5 4517361.5 4169930.5 4099056.25 4216823 3878788.5 4202189.5 3997803.75 4200662.5
Uridine diphosphate-N-acetylglucosamine 4945347.5 4383018 4943054.5 4559460 4965928 5190854.5 4666254 4147969 4725063 6608112.5 5019598.5 4965179.5 6233369.5
Fructose 5530474.5 5471956 5707087 6164343 6750027.5 5960329 5730056.5 5616877 5697149.5 5635066 5682481.5 5610868.5 5759469.5
Mannitol 8016207.5 7983225 8280951.5 8098038 8083146.5 7675520 6838443 6537334 6642648 5827401 5771003 5815858 5826315.5
Succinic acid 13875662 10194447 12073453 12517400 12227540 11200714 11492901 9983053 10108941 10271562 9787987 9573769 7396058.5
Lactic acid 42531736 39044376 38811164 43126916 48023960 45353256 58017100 72552784 62898480 74622256 70284488 81237376 70690912
Galactonic acid 52283956 48671860 50332276 51790796 56547648 56718904 59389500 58724004 58169324 68240200 66479596 66328420 65701488
Pyrophosphate 68856.71875 77032.49219 65176.46875 68891.22656 63792.89453 77529.5625 70508.16406 70319.79688 72449.10156 71353.07813 78669.64844 73726.03125 64246.67578
Galacto-2-heptulose 107566.8359 129450.0859 58602.61719 104402.6563 122697.2422 117625.7422 123317.7813 114001.6484 134038.7031 144361.6094 101498.2031 95243.64063 117035.6953
Formylglutathione 164094.6875 122140.8828 90051.57031 125190.25 127038.9531 163932 113143.5703 100514.6016 102902.9609 169429.5781 128831.1484 149263.6875 126392.6484
Hydrogen phosphate 25050872 24955234 24638280 24807310 23557140 24797746 25305414 25777790 26772988 23693572 23982402 24587120 25379216
"11,12,13-TriHOME" 39066.82422 35701.67969 37082.39453 44029.38281 57129.41406 39019.5 47828.16797 41077.59375 51322.39453 60008.67188 0 39801.94141 53648.53906
trans-Dodec-2-enoic acid 127494.8984 118330.7422 112358.1875 128896.7656 101292.2734 127110.5938 126001.1484 112210.3047 129721.0313 116040.5859 160743.2031 92586.5625 134695.1719
Tetracosanoic acid 172547.9063 190112.7344 192079.7656 138806.8438 163829 188718.4531 167541.9688 69084.84375 203411.5938 107593.3516 83980.46094 131148.8906 123483.2109
N-Oleoylethanolamine 180470.2656 159272.0938 179071.1875 149919.4531 172966.9063 175517.7813 123695.625 149057.6719 171316.6406 84407.36719 80449.77344 83784.29688 98121.25781
Palmitoylethanolamide 209939.8281 169242.1719 155017.9063 165176.5 148902.8281 203024.3281 131038.9609 120945.9531 158267.0625 111678.3281 101364.4219 100872.5313 68098.86719
Behenic acid 229299.3438 180314.4375 215025.4219 229206.7031 235271.5313 230761.8438 189688.4844 92723.07813 203771.7188 64561.68359 93828.86719 60920.60938 74457.375
2-Hydroxystearic acid 231339.9688 265686.6563 277132.0938 291771.3125 238350.6406 272384.25 242470.4063 232545.5938 327847.4063 274575.5 306437.6563 271678.875 294398.5938
Docosahexaenoic acid 400857.4063 455029.875 504547.6875 556284 513831.1563 538390.75 457323.0938 344187.375 420360.875 332298.7188 354882.25 334711.7188 384048.6563
Arachidic acid 1529873 1659929.875 1645564.625 1798284.25 1639197.125 1727066.625 2026488.5 1561825 1904574.125 1726695.25 1779338.875 1847821.5 1803810
Myristic acid 2319463 1704417 2171260.5 2217311.5 2061615 3108292.25 1992135.75 1560215.75 2738580.25 2194899.25 2025706 1796306.25 2723543.75
Dodecanoic acid 2358390.25 2260299.25 2542002.25 2249854.5 2480717.5 2609389.5 2996507.5 2508360.5 2278385 2674989.75 2724798.5 2606974.75 3717485.75
Arachidonic acid 2629077.25 2614405.5 2662744.5 2757199.25 2879892 3298753.75 2653669.25 1989769.125 2777345.75 2247401 2121636 2156288.25 2112120
Heptadecanoic acid 2671741.25 2682592.25 2868241 2390398.25 2339029 3128175 2227331.25 1522882.625 2616777 1465144.625 1386079.375 1500157.75 1707881.125
Linoleic acid 6266105.5 6752278 6988658 7028655 4206373.5 4046483.75 7524435.5 5676744.5 7652197 5747997 7512826 7459731.5 7774534.5
Stearic acid 32033660 32111490 31628054 30854866 33483500 34556520 26215614 18484174 28194552 12755826 12218098 11983275 12624163
PC(31:1) 3301968.75 3713013 3384683 3694851 3620851 3891610 4284419.5 2227614.5 3654776 4049337.25 3371201.5 3584740.5 3993285.5
6''-O-Malonylwistin 0 0 0 0 0 0 63447.19141 40290.93359 47737.14844 74692.07031 79019.34375 105153.1094 87885.14844
MG(14:1) 33534.68359 35180.58594 34021.40625 54711.93359 40023.75781 53482.54297 41586.51172 38311.01953 48118.88672 60762.09375 34241.46094 51025.79688 50866.01172
LysoPA(16:0) 37625.51953 42154.125 81627.1875 42745.49609 32531.95898 51619.19141 51645.30859 29363.95313 37932.0625 119755.8047 137525.2344 128272.7031 189829.0625
CDP-N-dimethylethanolamine 58435.85156 51584.32813 47224.58594 88950.8125 61966.29688 57465.46484 66100.74219 52297.32422 72620.42969 139729.8125 114586.9609 157081.4375 126488.7266
iodovulone I 59575.32813 73671.95313 72701.25 54735.83203 69591.375 84700.69531 76919.11719 125241.3438 100781.2656 114796.2656 91415.85938 82487.28125 94489.69531
LysoPI(17:0) 67397.47656 72135.78906 78877.50781 68774.15625 84944.35938 78536.59375 115796.4766 64468.82031 85822.47656 133835.3125 111334.6094 93517.21875 117700.5938
Oleoyl-CoA 70797.44531 174906.6875 288011.2813 244387.5469 160176.7813 238951.0313 286560.3125 306441.875 376973.0938 352432.0313 488695.3438 385447.4063 376381.1563
LysoPE(18:3) 72175.60156 92839.10156 95475.58594 114035.6094 102488.4844 108218.2813 101927.2734 114121.1875 141158.9219 120323.6641 104737.3828 109231.1641 144440.625
lesquerolate 75410.14844 0 69800.38281 48380.81641 36726.49609 46448.70313 58925.00391 45719.85938 104837.8203 0 42177.11719 64998.60547 77365.07031
Chaetoglobosin A 75496.39063 93850.92188 128661.7188 84694.78125 115253.5 95526.98438 268763.875 117883.6094 196747.75 62075.50391 81995.55469 84115.60938 71838.51563
Tetranor-PGF1alpha 76568.96094 48030.08203 57041.66797 48680.27344 54257.85156 119919.2188 87534.10156 52952.46484 75476.10938 76382.39063 59785.44922 49846.92578 102450.8594
"2-trans,6-trans-Farnesal" 83011.53906 74064.24219 81776.52344 79806.3125 76777.67188 67465.97656 122545.1484 119291.8672 104475.1406 102686.3828 153250.0625 188169.5625 154261.6406
cyclopentanehexanoic acid 84828.375 96132.97656 102661.2969 93151.76563 107395.9531 97419.13281 88238.45313 79990.75781 85811.04688 85508.99219 94955.64063 117660.5391 98109.24219
PI(16:1) 84872.875 78884.53906 73885.51563 76467.25781 75431.65625 90914.84375 131418.3906 96987.03906 124039.7734 99465.95313 85626.75 103444.4766 125067.5313
TG(49:6) 88462.05469 86100.8125 101279.8359 76238.98438 108258.7109 106958.7422 92853.88281 88954.41406 96365.69531 78838.75781 90373.23438 89816.34375 55622.01953
5-methyl-tetradecanedioic acid 89220.4375 35203.37891 61223.46094 41226.05469 54593.46094 115380.3516 50765.92188 43155.50781 77124.53906 43798.89063 59942.62109 41484.80859 57014.17578
LysoPA(18:1) 90008.0625 101539.0313 72799.375 88842.375 92052.03906 103311.6719 85983.76563 94195.17969 93584.08594 166219.2656 161348.0313 168018.4531 175732.5
5beta-Cyprinolsulfate 94719.92188 93425.42969 95103.9375 98165.69531 88136.53125 102779.9922 93077.69531 99589.78906 97230.36719 95894.13281 86442.875 98577.53125 92135.96094
"3a,7a-Dihydroxycholanoic acid" 98300.83594 119670.0781 111765.3516 105388.0313 111886.375 115030.6719 229079.6094 212234.1875 205437.9219 315078.3438 306010.625 314817.5938 321266.125
PA(33:1) 100920.9922 95945.72656 105405.7578 87849.50781 104215.9688 105869.5078 120434.9219 74836.64844 134164.4375 310536.8125 270159.625 210081.6875 248652.875
Nervonic acid 103637.4453 153730.625 102256.9531 96944.49219 136008.5 162574.875 87173.02344 79129.92969 87977.61719 73239.70313 54307.60156 70472.80469 72526.97656
PA(38:6) 105110.0859 131056.0313 101511.6875 134683.9063 95948.70313 113558.9375 114988.9297 101222.6719 105178.8203 179142.1875 233603.5938 201393.9063 184936.9531
N-Lignoceroylsphingosine 105623.5781 160990.25 121840.1328 119387.8828 123635.6563 186198.3594 167926.4844 97510.46875 144771.1406 204563.0625 217913.9688 180659.2188 192576.5
2-Hydroxymyristic acid 105879.4844 86261.09375 102876.8516 99853.39063 104944.6641 128357.9844 89384.59375 106613.5156 99178.10938 82527.92188 120045.8828 113988.5781 108590.7031
hydroxylauric acid 109189.4375 143196.5156 136481.9219 192284.0469 120206.6641 126856.3438 166394.7813 142141.5938 182440.6094 173560.0625 225032.7188 185665.8281 201512.0313
Flavaprin 109782.3203 124209.2031 120098.1328 118959.3281 119274.6406 95568.60156 97058.48438 93883.42188 95737.89063 79936.24219 89445.6875 86797.49219 72087.05469
3-Oxotetradecanoic acid 110567.4375 110966.4922 114726.0469 96824.28906 89507.17188 138559.3281 97218.53906 85052.09375 130429.6641 90201.42969 105145.8359 106674.3125 140933.9531
LysoPC(20:3) 110586.3828 49050.67969 0 92035.01563 105205.9375 148267.5 0 54297.81641 0 0 0 0 0
"3,7-Dimethyl-decadien-1,10-dioic acid" 111805.1172 73943.39063 84762.00781 120087.0859 134170.9688 174007.4688 105700.1172 113450.4063 87464.5 92059.28125 101516.9453 94744.92188 86198.28125
2-Hydroxydecanoate 112245.9297 121999.6406 110271.7734 103000.2109 121163.5859 120874.1797 131342.75 122111.7891 107461.1328 84309.76563 85698.17969 123740.8594 114396.5156
LysoPS(16:0) 116313.3125 105456.2109 133313.6875 112571.7969 126439.0313 106865.1094 124639.1172 101461.3203 118031.4844 53429.59766 58217.03516 37712.51953 72426.27344
Sphingosine 1-phosphate 118804.875 103794.8047 131604.9063 116667.0313 127411.4844 189227.5 192227.1563 155960.6406 144224.125 150128.6094 167110.25 145166.0781 187710.8906
"(S,E)-Zearalenone" 122280.2656 128722.5313 119491.1328 123029.8125 107477.5625 115581.5 141277.3281 155653.125 125614.9609 123941.7969 150491.2813 117698.9375 121075.8281
PI(20:5) 126742.9531 141205.1875 131602.0156 113209.2188 122756.0859 143488.4531 155628.4688 124753.8438 154945.5313 138231.1406 124805.6094 90554.1875 111564.9375
3-Oxododecanoic acid 128290.7891 118995.0625 99991.78906 107894.6719 109445.1719 145364.1406 116231.6406 98101.02344 152897.9375 113310.8906 122482.3984 153234.1094 170342.1875
"Gossypetin 7,4'-dimethyl ether 8-acetate" 129757.5938 106626.25 125830.0859 120613.7656 106920.4766 94690.57813 98535.07813 94492.82813 83623.53906 63322.16797 72702.86719 76956.33594 82647.60938
Euchrenone b3 131005.875 140553.2813 106130.7891 120053.4375 124804.3984 137327.2031 109208.3125 129770.1172 114317.3516 119100.1797 129678.9453 111251.7969 98918.0625
PA(34:1) 132612.4531 161023.75 121547.3516 150272.875 185955.1719 156288.625 293180.375 159359.5469 205789.0625 258632.7656 273133.875 255670.6875 317973.4688
PI(18:3) 134656.5469 143641.2656 187387.4219 112229.2734 139681.7813 153859.9531 200024.5938 155259.4688 199070.1094 138483.3281 127380.9063 127110.0156 155147.4063
PA(32:1) 138787.2969 186243.5313 191241.9219 216597.1719 165339.7813 174601.8125 223773.625 155767.5469 198310.5625 472335.5625 470543.625 374049.2813 439325.4063
PE(P-36:3) 142222.7656 159015.0313 160836.7813 164027.9531 197520.3125 187273.8438 199926.7969 122536.3984 199184.6406 196887.5938 122685.4922 119401.7734 192798.4844
trans-Tetra-dec-2-enoic acid 143581.0313 158497.8438 152064.6875 139952.2656 154292.1094 159570.25 161154.8125 106412.7344 226591.2969 256077.8438 261380.0469 259900.8438 322887.6563
Neodulin 146792.2344 94481.33594 98512.52344 114739.2344 116606.5313 113361.2578 132960.9844 121045.6484 103410.5156 159506.9063 145919.6719 168024.4375 170942.875
LysoPE(18:2) 147285.2813 185484.1406 192194.9531 192456.0469 155010.7969 235067.8125 165756.4063 172973.1719 198892.9219 145794.3906 150246.2813 201593.9531 233727.0469
"3,7-Dimethyl-8,11-dioxo-dodecatrienal" 149010.8281 153229.7969 148991.6406 170631.0313 140760 163186.9688 205437.5469 208214.2656 161866.9063 150309.2969 218527.9063 230548.1563 165412.2344
Dodecanedioic acid 151009 110357.2266 133022.3125 110147.3438 112998.3359 192659.4844 127690.8438 117340.6172 204346.1563 145698.9063 139989.1719 143330.0625 184098.0469
PS(O-36:2) 153177.9688 131197.4688 136336.7969 130344.2969 143795.3438 135553.4219 117219.5938 167778.0938 114172.2656 105368.4297 130538.9844 83471.24219 108322.6328
PG(33:2) 155333.5625 155733.0938 174195.6094 140415.5469 128465.1719 156505.7188 201788.4844 141498.6563 228674.9688 309706.3125 253974.0313 318698.8125 298464.0313
PG(17:0) 156569.2188 134353.5469 123246.9844 140522.6406 165010.1875 142190.5156 200444.2031 159972.0625 301825.7188 244149.7188 213773.3125 236663.1406 207297.3438
LysoPI(20:3) 159593.3906 120508.1406 161031.0156 138895.4219 175244.7969 153329.9531 125881.8516 120600.7656 105559.7188 72348.14063 89182.86719 86343.82813 85210.88281
PG(37:5) 163302.4375 165569.0781 182167.6875 142276.2188 175313.7969 151942.4063 215025.6875 122960.0313 264260.0313 325141.0938 415898.3125 229184.9844 280358.6875
FA (23:1) 163694.1406 150719.1875 178409.5 173947.75 174038.7344 179465.8906 154448.1563 117247.1875 150805.5625 95680.53125 89294.09375 105672.0703 72115.21094
Undecanedioic acid 165900.6875 56536.85938 111657.7109 49496.16016 56213.52734 232999.25 67570.28906 71681.09375 224087.1563 61795.94531 74449.67188 79857.57813 151685.1875
Cer(d40:1) 169448.6094 220960.9531 178236.5781 134976.1094 204627.9063 180784.5 245595.4531 160884.6563 216394.4375 255262.3906 310482.2188 300470.6875 407929.9375
Methyl jasmonate 172131.3594 135269.2813 125036.1797 185664.9219 140662.5938 156792.0313 164438.5625 111960.2109 141592.0625 144425.6406 130855.6172 114595.9609 144478.8438
"2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3" 172950.7969 195463.625 161802.4688 176634 179019.8906 165941.625 230532.3906 128315.0156 139580.4063 171681.0938 145260.3906 132737.7969 145775.3438
PE(P-36:4) 174110.9063 196069.4688 153804.2969 170358.3906 182692.8906 162126.3594 195054.2031 137454.6406 176338.4688 175781.2188 142602.8125 151862.625 181603.4844
Cer(d36:1) 176310.6406 183719.4219 219287.3438 165911.7188 181511.7656 157871.3906 214031.9688 103546.1328 175552.9219 131551.4688 182091.6719 159071.1563 213308.5625
2-hydroxynonanoic acid 177368.5156 179692.2813 222488.9844 194185.7188 213388.125 243647.625 157574.3906 261354.5 164268.625 243138.375 209894.4375 205808.9375 322284.9063
LysoPS(20:5) 191930.1719 203765.5781 210061.5938 181487.5781 205019.4375 207547.375 100339.3125 124885.0469 142670.25 53771.63281 65300.40234 44601.08594 47755.92578
PE(P-38:5) 196404.3594 237576.1719 173271.0469 175817.5625 246311.9375 192472.3125 258275.5938 196868.7656 203771.1406 322113.2813 250340.2656 225386.3906 269364.5938
Tricosanoic acid 206416.9688 141067.75 219396.2188 154215.125 126738.7109 209038.5781 156766.7188 73459.42969 147429.1094 0 0 71427.05469 163925.625
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 214857.7188 160507.8594 135686.75 194694.2188 185337.1719 273008.125 127956.6094 150428.9219 128519.5547 135407.5313 145740.2813 124655.3672 112471.7422
LysoPG(18:2) 223573.875 287015.6563 237903.7031 237920.1563 239118.2813 291309.75 344974.2188 316190.7813 305867.8125 275252.8438 306825.0938 304203.2813 365317.5313
PS(18:3) 224193.3594 205570.7188 224873.7031 180980.9375 220778.2969 225722.2188 179404.125 155336.0625 169021.5938 72207.71094 64337.91797 74506.32031 72184.28125
PI(34:1) 227417.1875 269380.5313 261040.9375 244385.8906 252606.6563 263554.2813 256758.5625 167235.25 258210.5625 257681.1563 274888.4375 210597.0156 239230.2031
PE(34:3) 238330.1094 213314.1719 185475.8281 201012.5781 213576.7969 220807.9219 260965.1875 175836.7656 226842.0625 264622 272407.4688 264337.0313 254121.0313
FA dioxo(10:0) 243009.875 225378.4688 207032.8438 198716.8906 239397.8281 345540.4375 191713.7031 263990.2188 210133.9063 216248.5156 210854.6406 200589.0938 245673.7813
Cer(d33:1) 245649 183756.3125 223847.3281 196728.7656 241636.75 174520.7813 213477.7969 122512.1406 208719.0781 181437.6719 232932.9688 207184.9063 216077.3438
PG(35:3) 261294.0156 378822.2813 285453.6563 235831.5938 316662.4063 357627.2813 499300.2188 373919.3125 481288.875 892719.9375 844240.8125 717012.125 723928.5
Adrenic acid 261844.2969 241119.5 290901.6563 275123.5938 253570.8125 266308.625 247603.2656 185493.375 301804.125 259158.9219 228901.1719 235006.4688 234383.4063
PI(38:4) 265508.8438 256933.0781 228673.9844 270555.9063 350959.75 348801.4375 259365.2969 123471.9688 243175.1563 215621.2656 179036.7813 207409.2656 193342.9375
LysoPE(20:4) 269474.0625 198193.2031 211058.5625 280790.8125 253260.0781 333706.9063 167107.1406 179877.7188 181080.75 178546.7656 157097.125 173026.6094 190394.0625
PE(30:4) 270329.75 418022 332446.125 206165.3594 380181.9375 409245.3438 375141.125 207646.3125 368026.5625 377732.4688 363599.7188 390930.8438 327033.75
2-Hydroxyhexadecanoic acid 272781.3125 323899.2188 291684.8125 320807.875 319905.3438 318002.8125 266231.4375 282420.25 386234.4688 286579.9063 299588.125 375460.5625 345652.2188
PE(38:3) 273896.625 399033.5938 297952.4688 367108.75 429930.9063 442265.5625 704072.8125 378788.9063 483101.4063 509826.1563 644580.875 555715.375 433317.8438
"N,N-Dimethylsphingosine" 311716.6875 307097.9375 358066.8438 333492.75 307870.2813 317653.4375 301218.8438 248585.2813 267816.0938 93914.13281 162829.125 166260.5938 175694.75
Cer(d41:2) 319106.375 371945.9688 171738.9063 319272.8125 283372.4063 353933.2813 302961.1875 164001.1094 332570.3438 297748.75 303995.7813 281851.4375 289223.6875
Undecanoic acid 320231.1875 332184.0313 419808.2188 344508.4375 335418.0625 362191.3438 400341.9375 514917.0938 456736.4688 427414 380577.4688 481684.0938 615386.5625
PG(34:3) 328518.25 298542.4063 272065.2188 520729.3125 439063.4688 412232.6563 710331.4375 590020.875 658507.25 1164371.25 604784.1875 934065 727296.1875
LysoPG(18:1) 329743.625 356089.5 340405.1563 324339.7188 361747.3438 334593.2188 418518.6563 365151.75 343648.3125 320237.3125 367604.4063 340104.25 335202.0938
Chenodeoxyglycocholate 329971.7813 429061.9063 403402.0938 310361.4375 316564.4375 360953.2813 558363.875 589943.4375 552813.9375 734907.0625 702158.0625 739317.5 678189.375
TG(36:0) 330374.1875 290724.625 277188 310608.4375 288551.6563 273401.2813 250775.9219 102937.2344 131694.9063 298307.9063 307351.4375 301722 353578.5625
2-Hydroxyundecanoate 336159.3125 546100 408793.3438 834983.8125 609102 304163.25 753230.5 357871.375 721817.5 806549.5625 907379.4375 782942.5 1036017.25
FA (19:1) 365431.2188 401463.7813 391903.9688 379802.9063 328532.25 377179.9375 461957.3125 298872.3438 440630.4063 310144.1563 381023.3125 369161.4688 328464.0625
PI(18:2) 378243.3125 419390.3438 497705.625 483403.9063 466050.4375 467260 446235.4063 405411.4375 444503.3125 321092.8125 250327.0313 277389.5938 255224.0313
PE(36:5) 382499.7188 337512.75 348786.5625 364252.4375 432481.0313 418224.2813 412554.375 326287.2813 401623.2813 437401.1563 354841.4688 360392.0938 420905.875
Eicosenoic acid 391266 358349.125 341745.9688 392891.8125 366822.875 417466.5313 401437.3125 309202.8125 394745.1563 324514.625 277161.4375 246700.0313 257711.4844
1-Stearoylglycerophosphoserine 399550.0625 498963.1563 503446.2188 421644.0938 468307.6875 519364.4688 456577.2813 325935.3438 440423.2188 371417.2188 356073.2188 328047.1875 356042.3125
Tuberculostearic acid 413896.625 497002 433294.2188 423946.375 422464.6563 521640.4375 474349.75 267133.25 457183.8438 270640.4375 287098.3125 273894.1563 270593.4375
PS(P-34:0) 420707.5625 394271.5625 398143.4375 401581.4375 451591.2188 458254.6875 361688.0625 357918.7813 374460.9063 399406.5 351277.7813 386154.7813 353191.5625
2-Methylhexanoic acid 446235.875 445991.3438 407512.3438 377599.0625 332953.8125 411499.25 397579.3438 835777.8125 335670.5625 430867.7813 419619.75 474012.4063 633171.9375
FA oxo(7:0) 447497.0625 537297.0625 417034.875 432432 522467.9688 531013.5625 608411.375 1110164.75 667411.9375 709370.375 637363.1875 687919.5 948436.625
Alpha-Ketooctanoic acid 452427.9688 519647.9375 347291.5313 416183.3438 374515.0625 516864.7188 563088.875 757220.625 545616.125 480178.2813 545941.625 550373.9375 968856.5
Acetoacetic acid 463720.5938 485447.625 423202.875 449629.125 433429.1875 458629.9375 409861.375 404429.3438 424425.8438 395646.7188 377284.1875 378952.5313 374852.6563
LysoPS(20:4) 467913.8125 511892.6563 562192.5625 487886.625 508455.2188 524672.5625 330177.4688 291133.4688 334706.9688 105666.1875 120209.1953 119515.4609 99379.59375
4-hydroxy-tridecanoic acid 487126.0938 843564.625 666267.4375 1567227.625 880432.25 504800.9063 795926.0625 1016059.813 1067197.75 822530.125 1007000.938 984795.625 1145881.5
1-Palmitoylglycerophosphoinositol 490670.2188 494299.0313 513333.875 431344.0938 507890 494921.8438 811560.375 515047.5 767125.0625 761876.75 596617.625 573050.3125 750897.375
Botrydial 498882.8125 496507.9688 560388.375 614873.75 853339.0625 809281.375 1043783.125 807144.6875 678481.25 695720.125 926660.5625 1008075.563 479209.9063
1-Arachidonoylglycerophosphoinositol 504685 492590.8125 482672.5938 488375.1563 501863.7188 506693.6563 354332.2188 391759.9688 367278.375 232608.5469 256352.5469 233313.6406 307144.9375
PG(40:10) 579363.4375 431949.75 544037.9375 640715.25 1069426.375 547662.3125 420723.4063 334559.0625 582402.625 637409.25 519876.8125 378929.7188 361685.0625
PC(31:3) 611341.875 566008.0625 595051 607695.9375 664195.625 644298.5625 996346.125 610750 831878.1875 705182.6875 629406.875 653930.3125 773945.375
PG(35:1) 611733.3125 576807.3125 553843.9375 508285.3438 610340 647226.125 1141882.25 693103.375 1122900.625 2619618.5 2405115.75 2358958.75 2014029.375
PG(33:1) 631628.125 552461.4375 576049.375 560532.6875 532931.3125 568233.375 1373454.125 661525.25 914164.6875 1755911.625 1531527.875 1535986.125 1421386.75
Tridecanoic acid 634641.875 463286.8125 883079.6875 557420.5625 631586.6875 912740.8125 698934.25 665889.125 578082.625 804899.3125 680001.6875 749118.125 743242.1875
2-Ethylhexanoic acid 705824.25 780685.6875 739403.75 646412.5 582601.8125 782158.25 764818.6875 1315343.5 689320.5 843440 758675.5 866771.8125 1222421.125
FA methyl(16:1) 714934.125 715135.5625 690797.4375 746377.6875 712980.9375 738839.8125 800398.8125 599663.625 825789.0625 915043.1875 870540.625 985143.8125 941476.125
PG(35:2) 762977.3125 754071.125 735525.1875 738406.875 710103.4375 622253.3125 1316217 838845.5 1172561.875 2211139 2163481 1889531 1806684.75
Capric acid 829280.125 704304.375 852114.9375 580633.375 566287.75 874483.6875 752970.9375 1247057.625 840127.1875 861776.625 814996.25 985961.0625 1376363.625
PC(33:2) 979776 1001657.188 960543.0625 1038566.375 1047628.313 1072098.625 1241987.625 743411.375 1128853.75 1161786.25 1164541.75 1251804.625 1082786.75
"8,13-Abietadien-18-oic acid" 996280.0625 934554.75 1018141.25 1025648.063 928550.5 1168783.75 999103.1875 771123.8125 1003159.75 713103.5 930227.75 792623.4375 838829.8125
PI(36:2) 1015092.063 823422.25 1000454.063 814294.375 825336.5625 907979.125 678327.375 365089 687968.125 898612.4375 683482.4375 685856.1875 753882.8125
9-Oxo-nonanoic acid 1069173.5 514722.125 729495.75 645657.3125 573459.5625 1497737 465812.5625 609617.5625 1370615.375 556527.0625 696816.8125 638050.125 1212454.5
PS(40:6) 1103761.75 936910.4375 1122161.5 1134513.375 1091033.25 1107876 984031.5 520613.6875 661226.375 1040005 818230.4375 855373.5 926054
"11,14,17-Eicosatrienoic acid" 1105381.25 1170861.25 1189995.75 1327090.875 1293382.25 1439545.875 1186967.375 943967 1306599.5 1108883.875 1120558.5 1087564 1270830.5
2-chloro-2-iodoacetamide 1121392.75 1430163.125 1255632.125 1196023.875 1228579.125 1316687.625 1404257.875 1529964.125 1435708.375 1287082.125 1290046.625 1304933.125 1166301.75
PS(O-42:2) 1264568.25 1223313.625 1214814.5 1216397.125 1186906.25 1193218.875 1243185.375 967848.875 1093609.125 1161021 1077702.875 1027075.75 950160.25
PS(P-42:1) 1264568.25 1199654 1214814.5 1216397.125 1186906.25 1193218.875 1243185.375 967848.875 1093609.125 1161021 1077702.875 1027075.75 950160.25
LysoPG(16:0) 1291110.875 1318156.125 1490878.25 1475505 1442561.75 1448989.625 1799653.375 1542283.75 1910531.25 1786200.5 1785102.625 1715655.875 1673519
Palmitoleic acid 1337337.75 1387875.875 1478212.75 1403479.125 1466729.25 1562741.125 1734376 1457169 1744926.125 2166354.75 2255396.5 2412445.5 2362130.75
PS(O-34:1) 1464428.125 1307143 1711909.5 1444036.375 1457391.25 1297268.25 1623999 1733959.5 1550840.75 1305749.625 1611584 1145343.125 1004491.813
Docosapentaenoic acid (22n-3) 1485787.25 1473355.5 1432182.875 1681976.75 1721045.25 1656493.5 1665372.125 1212083 1626747.875 1158558.375 1338926.75 1249727.875 1339462.875
Alpha-Linolenic acid 1551610 1642827.125 1632213.875 1668598.125 1722438.25 1976950.125 2109403.75 1512185.625 1945408.875 2016253.5 2081354.25 2142537.75 2184517
1-Stearoylglycerophosphoinositol 1667974.875 1865879 2028487.875 1484205 1861202.25 1941786.5 2588360.75 1116495.125 2326002.5 2577828 2297560.5 2136532.5 3244436.5
Sarcinic acid 1698362.625 1141040.75 1507740.25 1465414.625 1281094.625 2416775.5 1268923.875 985316.375 1975593 1250531.25 1361563.125 1225734.5 1714769.75
LacCer(d32:1) 1989297 1811890.25 1890538.75 1912906.5 1960318.75 1918000.75 1973033.125 1546105.375 1885851.125 2217781.5 1959626.875 1770993.875 1992512.5
PS(36:2) 2017344.375 1351316.625 1280941.375 2091759.125 936116.5 2132498.5 1984846.5 1094781.875 1864182.25 2158233 1703985.375 1648232.5 1724525
1-Stearoylglycerophosphoglycerol 2104953 2175759.5 2121344.25 2161581.25 2384011.25 2198359.25 3136129.5 2311152.5 2809985.5 3212851.5 2874775 2826628.25 2932603.5
PG(34:2) 2162612.25 1957129.875 2090944.375 1227481.75 1177234.25 1242448.375 2814371 1925064.125 2870218.25 5192543 4340851 3702390 4305507
Cholic acid 2300087.25 2360185.75 2519886.25 2503105.75 2507993.5 2986219.75 6566105 7745256.5 7662061 10418330 13833708 12612521 14115714
CDP-Ethanolamine 2415410.25 2423006.25 2542070.75 2493597 2557111 2781336.5 3153439.25 3039609.75 3240653 5244581 4871965 4879052 5405074
1-Oleoylglycerophosphoserine 2489826.25 2496967.25 2538210.75 2320795.5 2417830 2582629.25 1729821.5 1733111.625 1901457.625 588462.5625 727445.5 559865.1875 269497
FA methyl(8:0) 3419341.5 3513794.25 3154350.5 3257148 2639147.5 3199505.5 3436775 5980450 2937941 3957838.25 3551326 4266353 5891147.5
Lactosylceramide (d18:1/12:0) 6434659.5 5664473 5646973 5850018.5 4620823.5 4695305 6805099.5 5718749.5 6820049 5463746.5 6945037 5447630.5 5256771.5
Phosphodimethylethanolamine 8446785 7453942 7407415 7695883 7918573 7480625.5 10816161 10434306 10863718 8730028 8446862 7644153 7806274
2-hydroxytridecanoate 13651834 23485272 17635192 35455708 20174864 12138342 27862792 18254188 31256292 34296712 37949132 31425794 39104680
Glycerol 3-phosphate 20956896 17224964 19810264 18231402 19751948 20989552 8978857 8425735 9239978 8390782 7132260.5 7112456.5 8194332
2-C-Methyl-D-erythritol 4-phosphate 67950848 69909312 125384104 108161792 112876296 113439096 16121202 28060750 17779528 1795349.375 1776718.75 2444806 1421460.375
Reduced coenzyme F420 0 36577.44531 47928.83203 0 43332.63281 0 54533.91016 40614.66406 40878.66406 113559.8281 99951.875 90603.35156 116232.1094
"2,6-Dihydroxy-N-methylmyosmine" 45375.14844 67591.63281 75128.375 66578.5625 95959.60156 72609.85938 132389.9375 132818.3438 121885.6719 111835.375 111100.2578 113554.9531 151647.0313
Pantetheine 4'-phosphate 113847.3203 101545.5234 115101.7656 115445.7266 120294.8594 119932.6094 240320.25 197102.2656 203122.25 105118.9922 136058.3906 127980.7891 146000.125
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 122034.2188 74723.92969 80189.85938 83686.60938 85437.96875 85417.47656 115550.3594 93264.46094 129008.8047 130983.5859 126306.9844 180783.125 131102.5
4-Pyridoxic acid 127564.6719 155638.8281 153598.2813 158746.3281 154048.5781 138198.5625 170038.5469 155135.6406 171860.0625 231603.5625 198163 199670.6875 232723.0156
"3-Hydroxy-2-methylpyridine-4,5-dicarboxylate" 137292.0156 78477.35156 155537.9375 211172.1094 94911.05469 179585.6719 97988.54688 90181.44531 96702.04688 61736.71484 71405.125 58552.56641 72726.02344
"2,3,6-Trihydroxypyridine" 178388.1719 125441.7109 148487.2969 140740.9375 119266.9531 151740.375 134306.0938 151676.5781 142884.4531 144921.5156 142815.375 118284.4531 126724.6719
4-Hydroxybenzoic acid 254732.0156 151689.5156 107394.2891 150145.0469 133478.4219 202386.5938 110171.1719 161214.3906 118554.8984 241299.2188 188500.7656 214622.1719 223920.9531
cis-(homo)3aconitate 259824.4844 252831.5938 287653.1563 281969 328681.9375 263068.5313 275633.7813 245740.9375 285896.7813 246582.7031 244649.5313 257790.0313 257188.8906
Maleic acid homopolymer 385957.8125 455862.625 457728.4688 333664.2188 396101.6563 346201.7813 434363.4375 920712.3125 352608.7813 439733.7188 356412.3438 492237.8125 613466.0625
Trigonelline 485510.9375 526909.375 513495 528052.3125 572218.5625 530100.25 726059 636717.8125 640749.0625 706657.6875 589782.9375 783064.4375 649975.5625
13-cis-Retinal 1169973 935606.5625 955831.375 816311.625 938561.0625 959780.8125 978195.5 752177.75 925510.5 896431.3125 933902.125 975357.3125 987501.75
4-Amino-4-deoxychorismate 1424528.375 1345997 1327721.375 1458318.25 1398385.5 1496919.5 1448630.625 1350555.875 1501844.75 1827787.75 1521035.875 1591955.375 1511013.625
Vitamin A 1426218.5 1269089.25 1427662.875 1270090 1487101 1496959.125 1348907.375 903683.6875 1307514.125 1194964.75 1310441.5 1128254.625 1269221.125
8-Amino-7-oxononanoate 2984579.75 186359.5313 1503618.625 240718.2813 874192.25 954314.375 936038.25 371573.2813 6545185 1783272.75 1245870 1061689.5 1543882.875
4'-Phosphopantothenate 7728067.5 5805037 6752423.5 7056402.5 6936537 7928275 9448932 8209834 8946476 28463482 25059708 26718428 28516688
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate 0 35404.6875 0 42193.52734 0 0 44710.46875 47258.53906 55177.57031 93016.11719 95651.07813 91721.0625 100537.9297
Ureidosuccinic acid 0 0 0 0 0 0 0 3759 0 97372.91406 88015.24219 115908.6328 133356.75
Uridine triphosphate 31167.95703 26743.24609 21788.69922 27284.58594 32244.28125 30524.08594 41067.80469 32227.26563 36508.375 38571.64453 37169.98438 44135.38281 25814.52734
Ureidoisobutyric acid 50192.625 48025.39063 51077.87109 54746.51172 52291.96875 49522.51172 263570.9063 196273.8125 201963.2188 497036.1875 499463.4375 469115.7813 484858.4375
"4,5-Dihydroorotic acid" 72103.20313 72111.32813 65885.32813 61014.89453 60519.41797 58472.65625 142261.2656 109112.125 100252.8516 416651.0938 514165.2188 463631.3125 440036.0625
Thymidine 5'-triphosphate 78211.44531 82920.54688 66807.24219 75844.11719 84033 96961.10156 55285.76563 47308.99609 50966.47266 22933.08984 18791.61523 0 16176.29004
Pseudouridine 80776.98438 89527.19531 91619.125 92884.01563 120395.625 107710.1172 154353.0469 145890.9219 144455.8906 127449.0781 110985.3203 109383.3203 116800.8594
Orotic acid 208802.4219 238046.8906 229420.9688 219258.1719 174843.0938 188667.4531 540901 467932.5625 368553.9688 469098.1875 787605.125 734987.875 670322.875
Thymine 218217.5469 205519.5469 351017.3438 229718.7656 223000.625 283333.4375 317643.3438 539900 343583.3125 117513.7656 204188.9688 227236.7344 152804.5469
Xanthosine 228782.4531 191921.5625 231141.3438 216653.5625 218892.4531 204000.0938 78459.08594 81244.5625 76217.77344 55183.80078 55781.19531 51546.39844 35056.48828
Uridine 252864 207663.3438 241613.7344 287925.75 271812.9688 292139.0313 396496.0313 381584.3125 366467.7188 713834.25 746617 694107.75 799790.1875
Adenosine diphosphate ribose 286034.875 280229.4063 324073.0938 285603.9063 307076.75 309974.4063 379441.4063 348225.75 413480.2188 461449 453310.7188 418092.3438 406648.75
Inosine 435883.625 391875.0313 435711.3438 369326.6875 504305.9063 441495.2188 429519.3438 570279.3125 520874.5313 524176.9375 453134.8125 442535.375 469756.1875
dTDP 489907.9688 528751.875 517748.2813 541718.5625 512031.6563 584529.1875 1022984.75 831270.0625 965419.25 533440.625 497661.0625 595219.75 450943.0313
Thymidine 935620.5625 1295205.5 1130784.5 1110364.125 1122010.875 1052992.75 1308494.25 1280804.625 1254728 777215.25 587475.6875 618064.125 600204.125
Uridine 5'-monophosphate 1091703.875 1108657 1061990.875 1042553.875 1016302 1077149.875 3355823.75 2293421.25 3482879.5 16289898 11562599 11513154 16266351
Sulfate 1983980.25 1687284.375 1882210 2003884.25 1755829.375 1921361.5 1183068.375 1228198.875 1227404.125 2083578.625 1681078.5 1875320.375 1630268.125
5-Thymidylic acid 2434041.5 2674487 2678305 2759770.25 2531550.25 2624822.75 4133076.25 3786924.5 4297333 5129994.5 4654090 4374409.5 5308954
Inosinic acid 6403135.5 6244470 6518961 6176381.5 6479097.5 6604249.5 3726399.5 3513585.25 4192240.75 6412921 5493158.5 5364599.5 6628084.5
Methylmalonic acid 6862833 6143365.5 6949992 7185195.5 7562598 7551814.5 8139539.5 8090592 8410051 11419416 11331785 10985388 11463322
Cys/Cys/Met/Met/Met 0 51304.03906 57907.64063 0 67555.76563 38784.55078 98618.14844 49948.72266 94713.36719 207634.2813 127032.1094 165658.9688 198445.75
Ala/Cys/Glu/Met/Met 0 21614.00195 43005.40625 0 0 0 89685.50781 97724.20313 88724.67969 138694.0625 139051.5469 141160.4375 166732.6563
Thr/Ala/Pro 0 200702.0469 162785 176443.2656 131916.5313 109466.7578 1040116 861389.8125 1039313.625 2555915 2617438.25 2358653 2739285
Asn/Leu/Ser/Tyr 0 0 0 0 10223.78906 0 50888.40234 36693.11328 58291.27344 74310.9375 91444.32813 102945.4141 71352
Asp/Asp/Glu/Glu/Pro 0 0 0 0 0 0 42157.57813 32721.64453 39046.33984 103727.5781 70517.61719 87554.54688 104030.8828
Asn/Val/Ser/Ser 0 0 0 0 0 0 46485.67188 41610.16406 48371.75 78324.71875 93940.6875 137000.4844 78672.78125
Glu/Lys/Met/Met/Pro 0 0 0 0 0 0 60494.82031 50779.73047 56267.73438 104902.3438 105224.2422 112806.6719 102664.9531
Ala/Asp/Glu/Lys/Tyr 0 0 0 0 0 0 47658.98438 41661.43359 43509.98438 101436.6406 108562.875 125671.5703 101707.2578
Glu/Ala/Ile 0 0 0 0 0 0 69004.625 3759 63727.96484 108226.7734 149871.1563 136634.3594 108991.2266
Ala/Lys/Ser/Ser/Trp 0 0 0 0 0 0 48885.21484 40128.28906 49788.58203 120885.3594 151851.1563 128839.8906 131821.7969
Ala/Ile/Arg/Thr/Tyr 0 0 0 0 0 0 62929.35156 76639.03125 46571.55859 127457.5 122555.6016 155990.4063 226046.6875
Ala/Lys/Asp/Pro 0 0 0 0 0 0 105041.6484 84204.17969 92446.22656 141534.0469 147449.25 215756.8438 164076.1875
Cys/His/Pro/Arg/Thr 0 0 0 0 0 0 126498.4844 98721.58594 122383.7422 146956.2969 182446.8125 170436.2188 180668.9219
Thr/Thr/Ala 0 0 0 0 0 0 94479.99219 89449.89063 81223.22656 159877.9844 170129.2813 206601.9063 147771.4063
Met/Val 0 0 0 0 0 0 143814.9688 3759 0 266146.5 285539.4063 253300.8438 193662.375
Ala/Cys/Asp/Lys/Ser 0 0 0 0 0 0 179514.9688 218815.8906 157064.5625 246285.9219 253697.5313 268677.4063 272830.4688
Cys/Gly/Lys/Ser/Tyr 0 0 0 0 0 0 134522.6406 103858.2734 126411.8906 258601.125 278311.0625 277131.0938 278451.8438
Ile/Trp 0 0 0 0 0 0 149872.0469 97721.97656 148307.4375 250334.6563 325439.125 271905.8125 260954.875
Asp/Ile/Ile/Thr/Thr 0 0 0 76996.19531 0 0 202458.3125 216797.0781 149606.1875 301723.0313 320335.75 449592.8125 303932.5938
Leu/Ala/Ala 0 0 0 0 0 0 1531137.125 1269687 1376187.25 3403325 3510914.75 3507381.5 3338797.25
Cys/Met/Gly/Pro 10056.50781 11676.07324 9648.254883 7516.978516 11289.2041 10308.5332 13327.89648 12393.68262 13076.45313 11519.64844 13637.7168 15217.56543 8997.932617
Ala/Leu/Asn/Gly 12212.56738 0 0 11403.55176 11823.59961 0 145310.3906 119788.2422 125713.1406 362151.1563 364815.3125 354169.625 325794.0938
Asp/Asp/Gly/His/Trp 12408.52441 0 0 0 15780.85645 28042.01172 28139.59375 29859.27344 25155.11328 59462.31641 40928.75391 52855.72266 50136.84375
Asp/Glu/Ile/Gln/Gln 14484.56152 20738.24414 0 0 16721.0332 18016.86719 166786.1094 138555.7813 138548.0156 221061.6406 233131.9531 235282.5313 199708.2188
Asp/Asp/Asn/Asn/Asn 14718.52148 15219.375 17833.39063 20288.06055 22824.41406 15854.62988 58910.82031 43226.96875 59731.41797 97858.76563 118513.8047 93991.07031 90864.23438
Glu/Phe/Asp/Asp 15179.39941 19161.89258 20467.45117 27577.29297 27495.42383 28658.95117 24857.81055 20533.12109 19908.14453 20537.7207 24862.87305 23022.55078 16189.2959
Ala/Gly 19305.87891 22713.02539 24809.75781 20213.95703 23846.01563 23148.22656 82041.89844 60423.72266 64061.03516 128798.0234 175869.2031 160122.0469 154622.3281
Ala/Leu/Asp/Gly 20575.46094 21653.62109 25760.87891 21829.4375 28307.35352 24222.14844 113356 68479.21875 83374.33594 105122.7344 133465.0625 170073.5625 146174.4531
Glu/Asp/Phe 26986.03516 22200.625 30211.50977 45598.31641 44552.14453 46379.15625 52019.13672 61318.78125 64250.39844 80651.46875 81865.46875 93147.85156 101857.7422
Cys/Gln/Gln/Arg/Arg 27556.33789 27178.55469 23047.04492 39102.19922 28155.25195 29165.97266 368254.8438 306209.9063 383866.2813 746965.75 755481.3125 877113.8125 777884.3125
Ser/Ser/Ser/Thr/Thr 29924.77539 43574.66406 38743.53906 32507.89453 48393.22266 37657.03516 53892.32422 65300.60938 57333.42969 75131.27344 87376.13281 89346.41406 98315.49219
Cys/Cys/His/Asn/Gln 30164.61719 36017.83203 37834.6875 24448.88086 49263.59375 32655.83008 43876.42578 38702.66797 46836.83594 54431.25391 39083.95703 42757.25391 62471.59375
Ala/Cys/Cys/Asp/His 31132.84375 47809.89453 32181.42578 32569.10742 48065.74219 31679.40625 96999.77344 84558.89844 99259.875 320815.8125 265624.1875 273311.2188 277828.2813
Cys/Asp/Gly/Pro/Ser 31958.41797 27606.03711 32399.00977 31635.04492 32780.28906 34610.20313 59272.07813 65534.60547 74252.36719 68170.85156 87152.05469 107311.5391 81132.40625
Asp/Ser 32924.57031 43322.79297 32274.68359 25204.64063 37407.33203 35133.41016 74839.78125 68427.64844 100797.2656 170313.7656 141336.0938 137689.7969 161444.0156
Asp/Met/Asp/Gly 34129.54688 38989.84375 42540.75781 31275.31836 31463.30078 29872.45313 41328.51172 30507.7832 35221.44531 33992.15625 46546.92188 35714.03516 71815.94531
Asn/Asp 35584.41797 34274.67578 38808.59375 32057.375 34411.52734 40875.45703 56245.95313 56708.58203 63136.13672 92471.875 89878.63281 96962.21875 118500.5547
Ala/Asp/Gly 35617.23438 36273.18359 42082.61719 35320.02344 30475.30859 36661.82813 71464.96875 46744.59375 75466.20313 123231.6641 119109.8594 95561.78125 128875.6016
Ala/Ile/Met/Asn/Arg 36085.82813 44878.52734 32777.8125 54003.39844 49647.90625 39020.05078 95691.88281 82856.6875 74095.59375 96688.9375 102424.2188 82838.3125 87865.125
Asp/Ile/Arg/Thr/Tyr 36215.67969 46178.94531 48761.61328 47354.20313 42247.0625 45010.64063 224103.0938 197225.1875 215199.1563 205564.0781 210609.8281 247306.0781 235482.2344
Ala/Cys/Asp/His/Arg 38333.85938 59474.17578 46246.86328 33608.05859 36981.26172 46417.70703 121397.2656 100282.2813 124644.5313 166760.3438 238877.8906 189074.9531 183005.7188
Trp/Pro/Tyr 40414.15625 35005.16797 30717.90234 32648.44531 33831.32813 28742.40625 82817.46875 80712.16406 77077.95313 123144.9297 121598.4297 139453.3594 154640.4688
Gly/Ser 43709.08984 37736.01563 30040.09766 42951.15234 41795.69922 33242.21484 119698.4375 89082.69531 93603.42188 178627.4844 178324.7656 154205.7656 164174.6875
Ala/Asp/Asp/Pro 46155.51172 42419.38672 30959.32617 29406.69727 41018.98047 0 27501.63672 27495.35352 32141.70508 53381.50781 44942.62891 45078.72266 53876.85938
Ala/Thr/Val/Ser 46455.19922 52141.73047 54801.89453 56585.54688 54170.85938 45779.11719 142842.8906 135108.1406 137536.4063 181589.4844 179110.875 190808.9063 171868.5
Ile/Asp/Gly 48387.72266 37742.04297 42222.00391 35962.74219 44494.41016 40061.33203 122021.8594 101821.9688 106637.7969 173558.6875 189787.7656 198414.625 184736.5313
Glu/Asp/Pro 48734.60547 53544.12891 44746.78516 50378.42578 41789.13281 45378.21484 104671.7813 86334.90625 79753.67969 159953.6406 151158.3906 140506.1563 145533.8594
Asp/Gly/Asn/Asn/Trp 51060.80078 47787.15234 55232.24609 62718.37891 38371.21094 46199.85547 129140.0625 118562.2109 137922.5313 338784.8438 322223.4375 351029.375 324556.25
Arg/Asn/Asp/Cys 52035.69922 54345.25 45044.46484 58126.375 65827.46875 49409.625 127921.9453 104805.8438 119611.8906 208242.7813 216923.1719 203872.1406 199727.375
Asp/Asp/Asp/Arg/Thr 52198.48047 63994.56641 54558.24609 54272.56641 60767.51953 59210.55469 92640.64063 62584.92969 76178.35156 88635.125 92449.78125 89507.0625 103781.7109
Asp/Lys/Met/Gln/Thr 53533.90625 62945.43359 64637.59766 66804.25 57366.40625 48927.66406 1015036.938 907227.875 826470.6875 1700814.25 1795229 1724321.625 1729176.875
Ala/Thr/Thr/Ala 54051.71875 77841.57813 57792.53516 68673.67969 64062.83203 72111.08594 95785.74219 82461.625 88388.94531 88784.24219 93420.38281 77773.65625 111957.5078
Asp/Asn/Thr/Thr/Thr 54568.31641 63948.42188 55269.00391 59371.41016 61353.29297 63622.50391 87274.96094 69700.94531 82267.72656 100315.8828 110620.4063 102678.0781 117694.2813
Ala/Cys/Asp/Glu 55531.69531 39777.60156 53977.44531 40134.03516 37140.53516 40960.28906 70674.85156 78908.32813 70623.19531 93118.27344 100701.6875 92355.44531 97550.92188
Asn/Leu/Gln/Ser 57034.52344 66193.73438 54862.48828 65747.14844 69085.28906 62580.11328 108059.8516 97679.66406 101492.8906 98714.46875 115566.5781 100289.0625 102650.4141
Ala/Glu/Glu/Tyr 58513.5625 59824.76563 51326.61719 61987.46484 57927.58594 73654.60938 112439.8203 82851.60156 87754.61719 203740.9844 200569.5469 203803.8438 203016.4375
Ala/Glu/Ile/Thr 61022.67578 51347.82813 54215.41016 59617.63672 60158.34375 48701.14453 171577.3906 137955.7188 145549.7031 271099.2188 285056.5625 258052.0156 277673.6875
Thr/Asp 61071.04688 64740.22266 73311.42188 59769.3125 67023.00781 63878.83203 108281.625 76915.625 125211.8281 418606.6875 218419 203412.7969 476575.8438
Glu/Thr/Val/Gly 61205.35547 76557.90625 70950.77344 55781.21875 63402.61719 72435.44531 84287.09375 81571.33594 94576.85156 96648.96875 110632.875 104543.7891 121315.0859
Asn/Leu/Asn/Asp 61800.50391 69289.07813 75972.39063 74217.53125 68732.74219 66925.42188 124683.1641 96402.05469 94460.4375 84552.91406 111059.4297 109502.9063 101509.0703
Asp/Tyr 61945.72656 65357.16406 0 81928.28906 84321.30469 70334.26563 182987.6719 132784.3906 160182.9219 186703.6563 232001.7813 201056.6563 219462.1094
Ala/Glu/Pro 63268.56641 83387.09375 89666.17969 80896.46094 77899.07031 74092.94531 129742.7813 117841.75 113029.2344 140295.6719 151605.5469 135053.2031 149980.5938
Ala/Asp/Glu/Met/Gln 64583.10547 74152.57031 67892.74219 70825.70313 70465.27344 86082.54688 126190.6016 104974.8984 125020.0547 142807.6563 126411.4141 123162.1641 148644.4688
Ile/Ala/Ser 66136.67188 73777.40625 91507.5 80908.27344 83518.67969 77090.59375 245735.0313 188419.6719 232968.3125 362827.125 365526.7188 397113.875 366350.125
Cys/Ser/His 68034.9375 74704.78125 70697.21875 59027.34375 66928.45313 75651 171639.1563 160829.9375 151633.0156 140316.125 131318.5781 155486.7656 128652.3125
Glu/Gly/Val 69604.13281 66607.85156 78717.14844 69215.01563 69497.89844 64866.86719 90986.35156 75926.36719 92885.88281 98201.13281 97342.58594 198414.625 95314.03125
Ala/Glu/Ala/Glu 70044.67188 92727.875 71154.21094 73136.5 66681.04688 76518.40625 186585.5625 190410.4688 196123.1563 241243.9531 313972.375 309520.5625 221229.0938
Ala/Met/Gln/Ser 70460.77344 94808.10156 87790.49219 107260.6875 92183.90625 111041.5547 89104.76563 86752.41406 96446.59375 77417.02344 88179.5625 67276.32031 98476.47656
Arg/Phe/Phe/His 73952.40625 66691.50781 72048.34375 63811.76172 57071.20703 82588.35938 75450.57031 123463.1172 76674.17188 72570.67969 100579.1328 56470.70703 57135.29688
Asn/Asp/Cys/Pro 74555.97656 115443.4609 74559.35938 108228.4375 104994.9297 105027.0391 86458.99219 85763.39844 116678.7656 106503.4766 158073.0938 132851.7344 130955.2266
Cys/Asp/Phe/His/Arg 77497.4375 58557.29297 54074.14453 55252.44141 65579.625 81347.03906 213843.7656 193294.9375 242218.8281 299486.4375 404495.625 406711.625 406422.9688
Cys/Phe/Gly/Asn/Trp 80394.75781 87804.38281 95236.44531 98903.34375 91341.25781 93951.27344 76021.55469 79528.44531 89112.03125 68908.00781 63816.89844 63945.64844 60003.78125
Ala/Ala/Cys 80709.64063 84150.28906 73293.88281 76660.84375 102586.8594 91844.16406 72120.83594 71590.98438 62309.88281 47631.85156 41140.84766 39233.83984 50231.33984
Glu/Ala/Gly 81066.39063 79696.17188 102235.7188 91576.96094 88632.03906 108573.5547 110940.6172 89310.17969 103826.8672 162386.7656 188600.1719 169177.5781 165484.5625
Asn/Met/Thr/Gln 81841.42969 101081.2813 79800.39844 92536.59375 60352.19141 96209.90625 145514.5469 133864.25 104338.0547 123158.6406 100000.7031 141691.3594 151662.8281
Ala/Cys/Asp/Ser/Trp 82285.32813 87493.39063 81038.25 105577.3281 89286.30469 62881.97656 75777.5625 113811.7891 68027 54757.44141 65276.62109 63963.32031 38504.01172
Asp/Asp/Ile/Trp/Tyr 82329.47656 61831.76172 82762.86719 83678.75 85075.14063 78208.69531 103802.6797 121564.4688 108686.8281 73334.48438 71651.52344 61355.33203 102348.8438
Cys/Ile/Ile/Met/Met 83075.96094 55046.67188 66074.79688 75598.39063 84434.03906 97804.50781 108011.8125 109565.2422 90880.85156 115614.6641 106829.9766 106678.6484 112780.6563
Ala/Ile/Ile/Gln/Val 83320.0625 100883.6094 115714.9922 104580.5547 114436.2734 108503.9531 100100.2031 96388.96094 108487.1016 84675.23438 70990.10938 71821.24219 90777.125
Asp/Glu/Lys/Lys/Lys 83335.85938 82016.34375 92261.77344 94993.125 91218.69531 101008.3984 84318.75781 98772.41406 102204.0313 44623.07813 123187.2578 105825.9063 54821.84375
Cys/Cys/Asp/Met/Pro 83796.13281 61507.08203 69084.05469 69953.97656 80700.4375 71087.14844 84455.78125 87682.24219 81313.00781 103988.6406 137172.5 120712.6875 120605.7969
Ile/Met/Met 84757.17969 81121.32031 90198.67969 77152.99219 95410.0625 84450.29688 133529.7656 138643.7656 141298.6094 149769.5781 176740.8281 168782.5313 191836.7813
Ala/Cys/Thr/Thr/Thr 85095.10156 76078.14063 72576.85938 89085.17188 74900.5625 65253.6875 98474.9375 116828 80160.64063 68529.34375 98594.67188 105859.6953 102607.9844
Asp/Gly 85643.90625 71724.16406 85399.46875 107371.5156 87809.00781 119932.1953 180054.2969 184887.2031 215093.9219 267872.5938 291260.6563 291993.3125 298792.875
Asp/Phe/Cys/Gly 86983.10156 85299.52344 79811.74219 85295.23438 88376.92188 92245.67969 112617.5625 100287.75 142057.7813 226162.8281 165153.3594 156435.9688 159889.4688
Asp/Glu/Lys/Thr/Thr 87120.69531 103599.8516 91984.38281 112452.375 124055.6641 60568.05469 104427.2578 159112.6875 126660.125 95036.69531 136626.6875 114814.1406 105938.9766
Cys/Met/Met/Phe 89604.60156 91200.63281 69718.16406 72270.55469 90171.27344 104967.9766 80259.73438 61838.94141 78754.6875 116616.7969 71316.16406 85015.03125 78619.36719
Cys/Ile/Ile/Lys/Trp 90310.125 105946.6484 85664.39844 144634.7344 100203.4297 80918.65625 90301.03906 98814.82813 70107.34375 57712.25391 73256.32813 84991.24219 43234.57031
Cys/Gly 91468.08594 84388.39844 80023.89063 80119.03125 86817.91406 75240.78906 150069.5938 116019.7344 159381.25 133467.2813 167357.375 181955.5313 133400.4688
Asn/Met/Cys/Gly 95403.46094 91106.57813 92831.02344 69656.46875 103550.0781 71468.14063 64725.97656 98167.35938 79098.17188 65610.89063 60133.58984 59708.58203 77181.78125
Cys/Cys/Cys/Leu/Trp 95756.90625 82456.92188 142943.4219 125977.5703 163125.0781 125064.0703 35642.37891 33657.5 41109.55078 0 0 0 0
Asp/Gly/Tyr/Tyr/Tyr 96949.53906 81988.35156 85195.99219 100742.375 92743.125 85422.17188 62793.28906 88352.92188 66599.0625 63389.82813 66627.32813 63097.97656 57965.76172
Ala/Cys/Gln/Tyr 97131.10156 103341.5781 136357.2813 93652.89844 112654.5391 104363.25 102388.7266 121228.4219 117402.8047 114613.7656 126413.3359 129795.4531 128611.6328
Asp/Cys/Gly 98403.82813 127325.3672 65119.67578 89187.25 88319.11719 81294.25 109979.1328 138244.2344 137579.3594 145821.2656 226354.7656 178574.6719 151711.2969
Asp/Gly/Pro 98477.51563 89535.32031 98739.70313 92561.1875 138651.1563 161403.4063 134107.0469 131520.0625 141436.3594 159972.7813 138456.5938 139525.0938 137624
Ala/Phe/Met/Pro/Arg 101130.5313 110227.0859 103836.4453 121185.6484 128408.0078 85966.17188 92750.32031 96662.92188 81140.96875 86052.78125 80480.99219 80149.375 93374.4375
Ala/Cys/Cys/Asn/Tyr 101767.2031 93182.35938 105689.5469 135460.5781 105202.2266 107338.5625 176166.1563 191975.8281 170222.3281 276341.5625 251887.875 276998.125 260994.9531
Lys/Gly 102070.5156 98866.5 106529.0313 91233.10938 114158.6172 121545.8203 381587.5313 288237.5313 415478.8125 1016949.75 659061.9375 651837.3125 1217615.25
Asp/Thr/Ser/Ser 102441.8047 105736.0078 86798.51563 84344.45313 101788.2109 110737.6641 427494.125 297219.3438 281967.9688 751071.5625 899283.6875 752652.9375 825804.1875
Ala/Ser/Ser/Ser/Thr 102868.375 97827.19531 119284.1641 95435.30469 99659.83594 117946.625 127877.1484 81608.17188 87406.80469 106682.375 122081.7266 90997.05469 80657.09375
Cys/Asp/Asp/Gly/Pro 103026.5469 108352.7266 114607.3281 117521.6953 87832.02344 84036.71094 59586.03516 117457.0078 119948.8281 94103.41406 64595.4375 84095.5 73110.14063
Ala/Asp/Phe/Lys/Lys 104887.0156 155497.4063 135113.0781 96733.94531 128282.8594 133917.0313 180105.4219 175051.9531 186697.7969 225477.1563 239771.3906 166814.1719 169108.9063
Gln/Val/Pro/Pro 107327.8672 102633.625 109425.9688 111168.4219 118892.1328 142034.7344 177781.3125 134641.25 145685.1719 186566.9219 184084 224640.6719 201367.3906
Cys/Cys/Gly/His/Arg 109313.6406 103464.0938 132141.25 93308.59375 105431.8125 95751.23438 128229.5859 126751.5 103021.8281 92578.42188 153263.2656 118766.1953 117576.4922
Asp/Glu/Arg/Thr/Tyr 111601.1328 114611.2891 100699.9141 94052.48438 138657.8281 113195.5547 127027.4297 103442.2891 91781.30469 76536.02344 97819.75781 112588.625 58173.58984
Ile/Ser/Thr 111785 129241.75 124878.9297 114388.7422 125402.4844 123132.6406 158808.6875 145055.7188 147462.1406 170446.0156 173135.375 175692.7813 149294.7813
Phe/Asp 112466.6875 113328.6328 103488.0469 98129.38281 123885.7188 118535.8672 353437.875 275233.1875 301172.25 575601.5625 616356 626891.25 652968.25
Ala/Met/Met/Met 116871.375 109079.4453 135003.9844 185767.7188 192266.75 183038.1719 210403.9375 189557.5781 160003.0469 268239.25 244095.2344 257359.2656 279876.5625
Asn/Ser 117363.5156 129299.7109 104287.4766 118322.0859 114178.6484 106172.2188 119172.1328 100494.9219 127902.5703 84097.45313 86591.04688 91586.57813 86237.80469
Ala/Asp/Asp/Asn/Pro 118423.0859 145134.4844 126410.4375 146141.5469 127467.8594 127049.5859 146492.5781 162463.9531 203466.7344 149590.3125 150651.9063 153487.8281 174300.8281
Asp/Arg/Ser/Ser/Tyr 118502.9453 146758.1719 156202.6875 153346.2656 169361.5 130233.4141 212418.9531 202909.2031 191724.3594 156425.3125 175213.8125 163399.4688 184803.1094
Ala/Ser 120740.2891 116399.4531 113477.6172 125354.3984 123937.0859 104140.9531 619679.8125 519213.5313 527090.9375 1168113.25 1204945.5 1135330.625 1232700.875
Thr/Thr 122661.7734 156888.5625 134140.25 129938.7656 131289.2344 130227.4766 421727.1563 308268.9375 333551.8125 631572.3125 744226.0625 757277.125 714698.9375
Ile/Lys/Lys/Ser/Val 124106.8906 108406.1016 108397.4063 121298.2188 112697.4844 128826.125 148975.9688 126270.4297 140060.1563 91775.27344 159051.6563 162499.75 100008.7109
Cys/Asp/Asp/Ser/Thr 126288.4453 136064.3438 136158.6406 141385.6875 163514.6563 157573.4375 240843.2344 211849.5156 227851.2344 262673.0625 253522.4219 225157.25 228513.0313
Asn/Gly 129521.1719 93438.90625 108812.6641 89277.44531 106115.5391 102470.0234 257490.0781 179180.7344 216465.5469 291893.3438 282063.25 314456.0313 291802.25
Cys/His/Asn/Ser/Ser 132154.4063 75280.73438 118879.5078 130045.0938 77429.89844 93875.36719 85440.46875 58055.28125 67014.05469 118531.3594 57458.71484 55999.86719 79066.00781
glycyl-L-hydroxyproline 133636.5 126583.1328 134062.1875 133503.1875 130051.9063 132613.75 760819.875 597065.875 697583.75 1393718.75 1472486 1337255.625 1362023.625
Ile/Tyr 133727.2969 134447.9063 132651.8594 132393.5 101471.9688 141182.8125 130130.125 179845.5 194335.0781 154373.2188 94716.05469 253766.7344 124042.7266
Ala/Cys/Asp/Glu/Pro 135213.3906 104744.3672 80398.75781 107459.1875 138315.0781 134785.0938 148881.7344 120060.1016 77692.99219 157623.9375 70135.40625 85564.8125 118702.3906
Thr/Ser/Ser 138140.8594 140490.5625 96372.80469 95792.59375 106066.1016 125556.2109 137065.0313 136583.6094 113062.8438 102764.2813 132096.75 91892.5625 113794.2031
Asn/Met/Asp/Gln 138510.6875 126877.8594 114590.6406 117528.0469 134747.3906 154851.0156 158032.9844 169197.9531 129378.4375 149008.9531 117186.5078 229664.7344 112006.2109
Asn/Pro/Pro 149400.125 155188.75 142342.1719 164911.9063 151463.7344 153034.9531 195471.4531 206451.625 221792.6719 235898.2656 239508.8906 245759.625 259860.6563
Ala/Arg/Arg/Tyr/Tyr 150366.8594 150625.5781 212332.1719 180228.5469 169378.9063 156509.9375 231127.6875 152868.125 190059.3125 222299.2813 222085.3906 204536.6094 236802.6875
Ala/Cys/His/Ser/Trp 152242.1563 85461.625 81917.42969 106572.5313 93646.07813 134753.0156 72876.80469 109902.7813 111672.7344 64070.48828 95757.58594 99305.53125 75640.60156
Val/Ser 153718.5625 163975.4688 139464.6094 137473.1875 141588.9219 157960.2656 450832.3438 352188.2813 373419.0313 731003.9375 753491.9375 816499.0625 765742.3125
Ala/Asp/Glu/Lys/Thr 156175.8125 159740.8438 166668.6406 170668.6719 133969.8906 156418.9844 150582.2188 158845.8906 147549.375 103842.2031 102164.1641 119461.7891 106916.6875
Phe/Lys/Met/Arg/Arg 157347.4063 121015.4609 216846.3125 144872.6563 179695.0625 186234.7344 156040.2344 130172 140731.3438 130287.0156 156028.2031 135001.3438 132947.7969
Asp/Leu/Ser 160041.4688 157243.625 168718.2969 187865.9844 186335.5938 209638.2031 1680210.375 1363394.75 1486920.875 3095021.5 3394414.75 3456202 3215171.5
Glu/Glu/Glu/Phe/Pro 161452.6406 175652.9063 172575 165865.9219 187288.7656 178169.1563 209919.0625 231778.0313 195611.4219 175187.6719 186141.7188 188684.7813 184227.7031
Glu/Val/Val 163446.3438 170698.4844 160007.1094 148252.9219 169215.4844 176723.2813 264086.0938 226969.8906 278556.75 347679.25 357207.0313 340204.8125 357782.6563
Ala/Cys/Asp/Asn/Trp 168483.3438 191890.3594 187119.25 165573.3906 202776.9844 141796.5 144163.1875 183036.6875 180049.7969 140341.125 134995.2188 139146.4219 146854.9688
Asp/Phe/Phe/Met/Tyr 169165.7656 0 69323.21875 65923.25781 0 0 0 270228.4063 205057.25 183067.1094 240138.8438 245073.8438 373362.2188
Ala/Val/Asp/Ser 173103.8594 178619.4531 164045.3281 168418.4063 188241 198130.4531 398181.6875 322980.2813 399387.4375 500429.375 499905.5938 491553.5 481398
Ala/Asp/Ser/Ser/Thr 173462.9219 183708.8125 180944.9375 158607.2031 171847.3125 195679.6875 247014.3438 226522.2031 283839.1875 256674.0156 283028.8125 233154.6406 284380.8125
Phe/His/His/His/Pro 179720.5156 203258.75 241259.625 257153.9844 201919.9219 229655.3594 205169.625 203919 228748 100277.3906 138991.7344 169311.0313 90387.41406
Thr/Asn 184507.5938 232530.3438 187901.2813 211329.375 199020.7813 216773.8281 604863.1875 543236.25 595085.375 884463.8125 941473.1875 956200.375 845653.375
Ala/Gln/Tyr/Tyr/Tyr 193325.7188 305130.0938 270301.7813 269703.7813 242383.9844 277634.2813 285064.4063 318710.7188 230781.1094 88343.21875 237700.4219 224884.2188 120965.3516
Cys/Cys/Cys/His/Thr 196008.0625 171439.2188 146461.0781 196492.5625 178621.875 136387.7344 217729.7031 471856.3125 197190.9688 140051.875 189563.1719 211807.7344 236424.2344
Cys/Cys/Cys/Gly/Ser 206266.4844 125574.8438 171555.1719 122218.5469 154122.6563 169284.4063 110910.7188 65909.07031 99700.33594 505560 210940.5156 211440.75 459078.8438
Cys/Ile/Arg/Trp/Trp 207356.125 188015.0156 193905.8125 217159.4219 205328.5625 221242.9844 242350.1406 204987.625 227978.0469 276325.25 264866.9688 279604.875 273792.4375
Asp/Leu 210022.7031 190363.2188 184066.5938 199708.5156 208001.1875 211487.5469 358593.5313 294272.875 336738.4688 498583.8125 566279.75 591477.125 592025.375
Asn/Met/Pro/Ser 224160.1406 232558.9063 230531.9844 255151.625 257717.9531 232584.0938 348816.2813 268892.5 306515.8438 390176.875 398874.7813 354538.4063 399313.6563
Ala/Ala/Asp/Tyr 237398.3125 208817.75 221624.6406 246322 248915.2344 235985.6406 1097112.375 804561.3125 934151.1875 2018548.75 1973653.375 2086064.875 2054958.625
Ala/Glu/Glu/Gln/Gln 240515.8125 282028.5625 304111.2813 345822.4375 334976.5938 319585.3438 253966.1719 303399.8125 271060.4375 226063.7969 238886.4375 242326.8281 192813.4844
Asp/Pro/Ser/Tyr 241973.4219 238598.9688 265540.0938 305436.9688 238883.8594 269068.8125 361762.2188 338603 347878.25 401477.3438 370692.75 411962.1875 349544.375
Glu/Leu 246919.9375 228243.1719 236738.4688 244936.2344 281973.3438 225306.3906 951623.625 753350 912227.1875 1655919.375 1803706.375 1670939.875 1697750.625
His/Arg/Arg/Val/Trp 252961.4375 211082.0938 210606.6563 254570.3594 242565.2969 215672.7188 200094.2188 245688.0781 230131.0469 218852.9375 225177.3281 253255.8125 239380.0781
Asp/Glu/Ile/Lys/Pro 253318.0625 280001.625 275469.9688 264837.5938 267041.2813 238143.2031 658936.3125 559979.375 630937.75 856502.3125 772809 797785.3125 946001.875
Ala/Cys/Cys/Met/Met 257352.2188 237952.2344 287122.5313 322101.5313 281098.5625 280261.875 187071.6875 214599.8438 203300.2031 184101.7813 152694.5313 196548.2813 172800.0469
Phe/Pro/Pro/Thr/Trp 264610.4688 225309.0938 209769.4688 187033.9063 201364.6406 255957.5781 196237.5313 172601.3594 197442.7031 103904.6094 101300 109988.4375 117735.0625
Asn/Arg/Thr/Thr/Tyr 270888.4063 351130.5938 318636.1563 388344.625 334158.875 288811.4688 373057.25 431038.0625 337686.5938 154240.7031 351795.5938 311164.6875 146280.6406
Cys/Cys/Leu/Met/Trp 273782.3438 228701.1719 434384.75 424090.0625 442323.8438 494991.0313 57957.16016 114041.5 70310.47656 0 0 0 0
Ala/Asp/Phe/Ile/Arg 279702.25 279987 274902.7188 324452.6875 283904.1875 259580.0156 261612.0313 324555.375 274238.625 131486.5625 287387.875 238429.3281 127617.8594
Val/Thr 287578.2813 274304.5313 315809.4063 300602.625 312749.75 236441.8125 1922031.25 1491155.5 1675619 3773210.5 4322119 4229047.5 4017521.25
Ala/Cys/Asp/Met/Met 290537.4063 369344.4375 337673.75 304365.4688 285560.5938 307151.125 730431.5 680986.6875 699630.75 971355.1875 978868.0625 1283576.125 1045797
Ala/Asn/Pro/Arg/Trp 294832.1563 377419.7813 376979.0938 254596.9219 296145.5625 295282.0938 470670.0938 309497.4688 430193.2813 529678.5 478198.0313 431748.7188 627592.5625
Arg/Ile/Ile/Phe 310265.5625 324114.1875 259379.6563 296838.9688 273269.0625 321633.5313 308636.0625 386069.2188 326180.6875 146424.1406 269804.1563 291738.8125 226225.9375
Asp/Ile/Ile/Met/Trp 325958.625 500588.5938 354004.4375 354248.5 366223.9063 419811.0625 494906.0625 357761.6875 462927.5313 397612.6563 748227.3125 375931.0625 506910.0313
Cys/Cys/Asp/Met/Thr 327812.4688 302462.4688 298138.7813 346680.9375 251134.5313 272875.4375 355670.7813 324475.5 368671.8438 274418.375 266515.375 317038.4063 192578.3438
Asp/Pro/Ser 340660.9375 324129.5313 369814.9063 395194.125 366768.25 373691.375 1116580.125 935750.8125 1048332 1716417.75 1792156.5 1861047.875 1757132.5
Asn/Ile/Ile/Ser 347294 306047.0313 332744.2813 360400.75 373791.5 319454.0313 442517.1875 407978.5313 401000.4375 439753.1875 410330.5 451667.5313 418818.4063
Ala/Cys/Asp/Asp/Tyr 348949.6875 304491.5625 315285.4688 295681 300907.1563 359625.0938 579188.25 557711.1875 615269.125 466954.1875 378995.5 379784.5625 374113.4688
Thr/Ser 354994.9375 364390.0625 391081.1875 366209.9688 427273.6875 403530.125 1403321.75 1094912.875 1247778.5 2064935 2085740.875 2123320.5 1993711.625
Ala/Asp/Met/Arg/Thr 363084.125 351494.2188 304461.4688 299211.0938 353162.8125 406753.75 498010.9063 419816.5 524614.6875 504722.0625 584527 511809.25 530847.3125
Glu/Met/Ser 371313.875 336995.0625 403708.0625 394315.7188 363758.125 363504.625 170048.5781 175296.4531 173606.25 112507.2734 149864.8906 138199.5781 114014.1797
Ala/Leu/Thr/Ser 409689.2813 417969.625 407869.0938 406529.8438 437304.7188 405871.9688 747517.125 580291.125 712051.875 859946.25 802066.0625 837306.0625 783939.5625
Ala/Asp/Gly/Tyr 417228.875 474586.8438 480364.5625 493404.625 493187.0625 466357.3125 899617.625 697908.75 787559.8125 805939.0625 801992.875 816572.3125 804545.6875
Asp/Met/Phe/Phe 422984.875 426371.7813 401962.5938 393811.8125 404486.4063 330659.0313 326741.125 423149.1563 287817.9688 271833.6563 235977.4063 310076.5313 276424.9063
Cys/Cys/His/Gln/Gln 427230.2813 408005.7813 383321.3438 382324.3125 420170.7188 445949.0938 387382.7188 320230.2813 281590.9063 330167.5313 330843.4688 252748.7344 300224.8438
Cys/Met/Gln/Pro 465009.0625 417763.8438 354568.5 380044.8125 395259.3125 403085.5938 245766.25 230038.8125 223464.5313 170045.5469 196734.2969 159037.0781 267532.6563
Ala/Val/Asp/Asp 470901.3438 547670 558331 516972.2813 530276.625 484198.5 1352806.25 1071700.5 1336911.5 1382198 1510996.75 1377318.875 1499391.125
Asp/Glu/Glu/Thr 473230.75 440267.4688 485993.6563 474917.3438 483314.8125 465238.0625 1913595.875 1794866.75 1828330.375 3635634.25 3470096.5 3434335.75 3283103
Cys/Asn/Gln/Arg/Arg 497407.875 588542.3125 613356.3125 538553.0625 578205.0625 632001.25 606258.5625 512800 540938.5 658682 571774.75 623115.6875 534652.5
Cys/Gly/Trp/Trp/Trp 524652.3125 555036.8125 523428.5 527333.125 512506.4063 537113.3125 494782.4688 529326.125 518108.25 458335.2813 470128.3438 529241.125 465998.625
Asp/Glu/Phe/Phe/Trp 1313507.75 1233845.625 1385555.25 1253822.25 1116642.625 1138206.5 900542.5 852187.8125 908124.125 599093.125 599442.0625 668311.8125 604788
Glu/Ala/Ser 1376070.625 1337551.75 1013598.313 988891.5625 999146.625 1073594.75 2436615.5 1994905.5 2175315.5 3660866.75 3728785 4342432 3753229.75
Asn/Cys/Ser 1477340.5 2007852 1885520.375 1453669.5 1560087.375 1522768 1770499 2189837 1905506.75 1346339.625 1862030.875 2026231.75 1784153.125
Ala/Gly/Tyr 1922356.625 2104093.5 2054930.75 2151729 2294761.25 2001323.75 4764603.5 4581201.5 4789335.5 6806889 7317474.5 6909383.5 7088375.5
Gly/Ser/Tyr 2824673 2942983.5 2882285 2930000.25 3077610.5 2865809.5 4516036.5 3885342.25 4288027 5109021.5 5596801.5 4983841 4909155
Glu/Thr 2924899.75 3124285.75 2604094.75 2354104.5 2934851 2809229.25 5939140 5322818.5 5550508.5 10941855 10470738 11011357 10854827
Asp/His/Met/Pro/Arg 4209997 3735210.25 4546754.5 4487383 4487584.5 4728117 5550008 5095707 5662941.5 5546260 6042582 5544779 5947761.5
Lys/Arg/Arg/Arg/Arg 5114561 4293011 4376771 3806562.5 4200341 4472672.5 6669734 5777641.5 6053167.5 9836304 10526367 9866524 10321528
Cer(d38:2) 121078.25 146877.8125 153760.8125 105483.6953 112378.8281 153237.4063 145522.9375 77194.88281 70014.30469 112365.3359 112121.1797 74674.75 91632.78906
Cer(d34:2) 333421.9375 339246.125 444660.375 307101.5 419509.3125 331896.6563 357954.2813 277973.4688 366905.375 334246.5625 353027.7188 418692.0938 335978.4688
Cer(d40:2) 610527.375 529469.75 484105.2813 334671.0313 310150.875 529912.375 239379.6563 112845.6875 232629.8125 585537.8125 458917.9063 535545.0625 444385.8125
N-Palmitoylsphingosine 1088839.125 1087221.75 1292619.75 960769.0625 848291.5 887634.125 902881.6875 495674.3438 745377.125 1259748.875 880436.5 831747.0625 919113.4375
5'-dehydrouridine 0 0 0 0 0 0 0 3759 0 40099.35547 26951.64258 19242.79883 49382.76172
3-Amino-2-piperidone 0 0 0 0 0 0 20031.03516 17302.42773 22159.12305 50392.17578 44360.98828 40517.73438 60765.67578
cysteine-adenylate 0 0 0 0 0 0 60742.66016 53376.75781 51476.65234 68793.89844 102215.3438 69993.23438 82315.57031
nhatrangin B 0 0 0 0 0 15575.09277 24414.18945 3759 15935.95605 87594.85938 111679.4766 97078.70313 71485.10938
"3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone" 0 0 0 0 0 0 34199.04297 27773.77148 0 140286 99824.375 87008.28906 123485.9297
3-Methylbutyl glucosinolate 0 0 0 0 0 0 50648.39844 31749.08594 40915.06641 130306.125 104407.3828 90354.52344 136364.9531
Candimine 0 0 0 0 0 0 68470.85156 70559.28906 56282.53906 129838.25 129460.5234 103404.5859 134196
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-2-methoxy-1-(7-methyl-2-oxo-2H-chromen-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 0 0 0 0 0 0 51948.92578 43234.02734 50807.23828 194171.2813 104086.8438 99486.30469 176078.125
N-23-dihydroxybenzoyl-L-serine 13526.48047 15141.13379 0 20559.20898 14813.58398 22305.57031 12496.8457 11000.01074 10820.47461 18505.19531 13859.53418 12484.50977 0
Narceine 15785.09277 12512.08984 15081.93164 20723.31641 20077.92383 12763.35547 46319.91406 60933.74219 51000.90234 95105.72656 99739.46094 103455.6953 96884.33594
"3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]prop-2-enimidic acid" 20908.81445 21560.83008 19774.87305 18756.86523 19712.70117 15989.74512 68418.96094 56293.31641 57304.57422 129225.9531 121820.375 123460.8672 113084.4609
Chlorotrianisene 23393.92773 32765.49609 34566.12891 38943.97266 26032.66211 26038.86328 56343.39844 60671.82422 64921.51172 94850.08594 107661.3359 126065.5547 132238.7656
NAD stem group 24854.72852 31333.125 35207.88281 35393.65234 31824.64844 45896.06641 60029.16406 80327.25781 47896.67969 87040.71875 118912.6094 101526.6875 98460.47656
Ponatinib 26873.74805 49765.89844 31184.37109 29459.59375 32660.20117 36945.45313 71574.01563 40098.75781 59977.84766 94920.04688 116077.4453 137303.2813 103590.4609
4-Methoxyglucobrassicin 30359.99023 23413.1582 25381.95117 17856.47461 0 0 48196.43359 23522.88672 34833.78125 109457.6016 101346.9844 107304.0547 122283.5547
monolinuron 31124.13867 63609.22266 90575.36719 43383.06641 79819.90625 55126.11328 83669.75 141702.1094 35058.30469 89763.53906 88281.77344 81182.58594 71822.13281
Hymexazol O-glucoside 32170.93555 46707.10547 61311.66016 56072.63281 51281.23047 37450.13281 62213.92578 71555.36719 60983.51172 105976.375 94223.54688 111811.4453 121169.9609
"(2-hydroxy-2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propoxy)sulfonic acid" 33944.14844 42420.22656 36531.76563 34214.43359 31308.87109 37775.88672 267863.5938 204850.6719 238850.4844 393795.9688 471019.2188 428039.9375 498880.5938
"N3-fumaramoyl-L-2,3-diaminopropanoate" 36672.69922 27784.23242 28140.52148 38546.87109 35711.07031 29006.91797 31363.82617 36251.94531 38035.28906 44154.40234 37101.61328 26338.36328 56563.40625
Hericenone C 36885.95703 49779.71484 54421.12891 63233.00391 64384.76563 59170.48828 86037.26563 61146.22266 93955.21875 88649.77344 103958.8672 74729.03906 121417.5
aldehydo-octose 8-phosphate 45847.57813 50954.86328 41948.44922 61599.21875 52132.29688 48379.72266 55752.80859 54382.94531 48528.875 56053.58984 54220.47656 60575.13672 61473.98047
4-toluenecarboxylate-adenylate 49638.69141 42964.53906 44835.53516 63663.55469 38813.80078 47685.5625 46670.67578 39467.20313 44441.41016 42931.15625 37601.69922 42916.81641 40048.875
nicotinamide guanine dinucleotide 49885.61328 54422.12109 67300.73438 69702.07031 66311.82031 66247.85156 83553.10156 98882.9375 99942.84375 165346.3125 172345.9531 172873.8438 154740.6094
(+/-)-6-Acetonyldihydrochelerythrine 51032.35547 56156.73047 47809.10156 52343.49609 40464.71484 0 66748.21094 45280.20313 80400.16406 104445.6719 62572.40625 85707.60938 81880.39063
"2-amino-4-[(2-{[1-carboxy-2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxyethyl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid" 51508.87109 32525.19141 59096.10938 38404.21484 44538.47656 42105.46484 86640.36719 79310.70313 92707.07813 154558.0313 106966.9141 96221.375 165390.0313
xi-gamma-Undecalactone 54589.63672 61395.17188 55746.30078 51677.48438 68191.35156 62714.4375 62215.90234 65855.64844 64644.75 84082.60156 86544.66406 62043.28125 81924.78125
Ethylene brassylate 55406.07813 43286.67969 49598.26953 50568.75 46216.42578 37240.9375 41522.56641 63494.30859 41850 47279.66016 43605.91016 40471.67188 43839.07813
"(2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol" 55496.45703 82024.57813 62986.84375 65216.54297 56859.28516 97876.08594 90852.75781 125404.2578 83669.4375 98140.58594 92412.17188 61616.42578 110442.5313
4-methylumbelliferyl-beta-D-cellobioside 60047.5 41978.84766 58210.87109 47267.80078 48252.26953 58287.62109 61636.27734 53092.36719 59331.04297 60214.04297 52668.32813 64181.34375 60176.59375
Talbutal 62169.44922 99918.15625 92233.96094 90227.17188 88877.5625 94101.52344 94292.36719 124365.7734 100145.0469 104820.7813 91114.625 90690.99219 107178.7031
Sulforhodamine B 62966.02344 62647.24219 79111.96875 82477.03906 69293.41406 78790.04688 105785.3828 79373.55469 95501.21875 242415.8281 217393.2344 193589.4844 251935.0469
Rugosal 63735.85156 43054.69531 0 63982.98047 61644.32031 82838.89063 0 37055.58203 0 0 0 35012.05859 28484.2168
3-hydroxypalmitic acid methyl ester 64965.26172 52437.17188 63768.21094 74924.125 83471.03906 93486.20313 57595.00781 51393.66406 82228.96094 53822.12109 71756.54688 94529 114792.1563
Hymenoflorin 65227.62891 38229.04688 34167.52344 43777.94141 40821.13281 100812.7344 55794.65234 31787.83594 36824.59766 28441.1875 0 35282.5 31547.40234
Acetone cyanohydrin 65926.625 78299.67188 71476.83594 75966.60938 120978.5 92029.88281 109846.8047 82859.64063 106149.0078 99485.25 86960.14063 91885.59375 89592.08594
ferric dicitrate 66436.58594 84182.13281 64079.72266 70686.63281 99225.70313 85409.55469 81245.6875 95521.04688 77945.26563 103073.8438 93519.375 104478.1563 123350.3125
"2-[4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy]acetaldehyde" 66689.84375 0 0 0 0 0 55896.19922 48875.52734 73756.4375 123732.2734 136679.3281 105584.1953 140209.25
Cidofovir 67209.41406 68552.39844 76124.44531 122281.5781 75149.61719 71256.99219 93111.66406 101613.7813 75683.53906 103559.7891 87616.35938 135221.9219 184317.4688
N-Acetylasparagine 67450.97656 80871.92969 78000.02344 72686.9375 76527.78125 90358.25781 79696.79688 82381.90625 89904.05469 128152.4844 92470.71094 143430.9375 158519.0313
"2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxybutanedioic acid" 67501.3125 61788.84375 112909.1172 67326.85156 83875.28125 76697.42969 32296.1875 22684.4668 24479.91797 18067.98828 0 0 30775.20313
Miraxanthin-III 68738.49219 61057.28125 62114.75781 65031.88672 73743.49219 82302.94531 111231.1563 88379.25781 89727.76563 48037.82422 101265.9219 52686.83594 113522.1563
potassium dihydrogen phosphate 69186.61719 85820.46875 84628.99219 119657.1172 113386.6016 109742.7266 110002.3203 108846.2734 111627 90278.67188 116061.1094 65625.72656 115852.2109
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 69542.11719 70927.46875 106732.3594 109854.6719 98714.74219 85105.60156 308687.6875 207746.2813 238337.1563 341440.375 417652.9063 310687.9688 310547.5938
"2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene" 71987.90625 46972.48047 75687.57813 64131.13281 67975.45313 103870.6719 98435.92188 62312.43359 57380.53906 63066.46484 40415.55078 0 73406.40625
"a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside" 73819.07031 56904.34375 72897.75781 67175.07813 89810.79688 62609.54297 136995.4375 119128.9609 132012.3281 195225.8906 205381.7031 241088.7344 218099.5781
Adlupone 77246.29688 100765.9219 88665.54688 68431.90625 93746.32813 89589.54688 138550.7969 132633.8594 100281.8281 103251.5078 116677.0391 139306.2969 145071.8125
ethyl-(2R)-methyl-(3S)-hydroxybutanoate 77717.61719 95995.39063 79860.67188 90233.97656 77928.04688 92907.45313 89116.51563 81292.88281 88797.25 92915.46094 81505.80469 85046.27344 93616.39063
1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine 78290.25 136535.5938 114823.0859 107954.9375 142333.6719 127178.25 166349.0156 119594.1172 142286.1406 121489.3203 125976.0625 119158.0703 123689.7344
"Polyethylene, oxidized" 78426.36719 86786.10938 59911.67969 76389.42969 67504.70313 145999.5 56958.75781 92862.65625 68631.21094 38976.87109 98091.21094 64265.21484 204672.9688
Epinephrine sulfate 79884.04688 72792.32813 70643.28906 99049.55469 95219.72656 103921.3594 129526.2422 117605.0078 135325.3281 122503.0391 127660.8359 115540.5859 138674.6875
Glycerol tripropanoate 79998.50781 35353.05859 48788.23438 39808.99609 36259.29688 115883.3594 35663.30859 43390.82031 94959.99219 34355.18359 36014.11328 47764.82031 85673.79688
xi-7-Hydroxyhexadecanedioic acid 81397.75781 61184.33203 64665.94922 70712.55469 0 102174.1406 0 3759 87795.97656 0 0 0 0
acetylglutathione 81457.61719 63553.23828 51917.96484 78108.38281 81739.44531 117564.4531 66561.10938 54872.09766 62029.24609 81588.04688 69458.54688 85721.11719 70731.98438
Pyrimidine 5'-deoxynucleotide 82283.0625 75463.61719 86961.96094 80601.84375 74902.33594 80900.90625 90457.24219 105050.1094 83618.67188 80845.01563 86625.5625 79996.80469 77750.76563
Melatonin glucuronide 83077.35156 76551.91406 72286.47656 85599.54688 79175.57031 97509.28125 70937.17969 68147.52344 77939.80469 102855.4063 62223.75391 79321.02344 61511.85156
Vitisin B 83730.6875 85317.05469 78434.17969 81297.61719 76875.42188 80032.64844 102176.0859 86126.42188 99932.26563 130018.5547 107170.1016 99639.3125 101897.5938
Fluocinolone 83835.92969 96456.875 62062.35156 77763 84664.78125 82396.9375 91835.20313 86651.64063 83499.49219 75196.5 85265.9375 62375.29688 75890.03906
mycosporine glycine 84153.23438 90670.21875 90990.70313 109218.1953 91578.51563 97692.78125 111943.1875 104999.9219 118294.125 135499.6094 137608.625 139903.3906 144532.6719
Tauro-b-muricholic acid 84418.5 86349.33594 82869.39063 56649.3125 74118.38281 91161.97656 85090.54688 88800.16406 100253.3125 102283.9141 124108.8047 98727.16406 123137.8828
3-carboxy-6-(methylsulfanyl)-2-oxohexanoate 85485.95313 103775.9844 98430.50781 107700.3828 125110.9141 115926.4609 224455.6406 222619.5469 244774.1094 50912.41406 61006.72656 61118.45703 59507.42578
"1,2-dibutyrin" 86937.25781 97399.10156 71927.41406 64238.81641 65883.5 94682.70313 84258.5625 91398.96875 59923.29297 90760.82031 93427.22656 65036.84766 97966.14844
alpha-glutamyl-L-hydroxyproline 87636.29688 78879.25 100943.7109 104373.0859 103979.2422 101081.2422 190617.3125 156086.6563 203737.25 239678.6406 227607.9688 223989.0313 226050.8906
"cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)" 88988.78906 108432.625 83982.4375 100687.7656 88478.94531 91304.92969 139255.6094 119189.7969 128710.0469 190877.5469 167633.9063 232903.5156 211666.2188
N-Acetylaspartylglutamic acid 89579.8125 94340.30469 98770.07813 96667.58594 93655.9375 103185.2422 100652.3359 97472.91406 100509.0781 151893.2031 121214.5547 149046.7344 142121.625
N-Nitrosoproline 90903.57031 80247.17188 104120.1016 66268.375 96101.28125 77510.25 98287.54688 108767.9922 113446.4609 110731.5781 123414.2344 113096.5313 130377.2734
hydroxy-3-(tetradecenoyloxy)-propanoic acid 91331.98438 79491.72656 71978.30469 82050.00781 69393.01563 103859.6094 86342.875 62615.64844 108972.5469 74810.01563 99954.57813 62399.90625 77508.64063
heptaprenylphospho-beta-D-mannose 92030.63281 318898.125 240632.2813 201704.2344 250128.1719 249662.9844 192942.5469 307767.75 363302.8438 144446.7969 421623 403425.8438 337971.75
"3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate" 93373.85156 119013.7266 106669.5625 126768.4844 122778.8828 121705.5469 215143.4063 318408.375 264525.25 396895.3438 445918.25 366929.0313 369441.5938
hexafluorophosphate 93690.09375 81209.75781 86732.48438 109280.8828 73715.70313 71711.59375 101448.2734 96872.73438 100540.4922 103305.1016 77799.83594 101780.4141 105375.5859
Xylobiose 95547.26563 101668.2969 94726.99219 97405.75 90482.79688 97716.10156 100569.5078 107430.7891 99842.35156 93577.73438 99733.04688 102364.0938 91079.92969
erythro-L-galacto-Nonulose 96139.76563 92227.47656 123921.5781 79258.30469 121563.4453 98583.24219 86159.82031 61729.82813 85082.64063 98261.3125 78446.77344 93797.78906 122568.7031
Bendiocarb 101001.7813 102370.375 104230.5469 109698.4063 92875.85938 103209.7344 120760.2109 100233.9609 104764.1719 147490.3281 119304.3906 119935.4531 117870.6172
"{3-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]phenyl}oxidanesulfonic acid" 101706.3359 101974.9609 106509.0547 94655.57031 104147.9844 92036.73438 76093.58594 74458.5625 97887.71875 148112.5781 87690 77750.69531 120585.5
"4-[6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium" 101816.1094 96502.14063 94149.70313 95569.60156 103120.0703 94905.49219 87943.50781 63819.58594 100176.8359 129576.6875 113678.2734 111663.0781 118815.3438
Diethyl tartrate 102020.1719 63716.72656 53162.49219 79142.42188 72166.15625 58036.30859 72607.07813 66888.91406 65822.10938 66628.89063 74665.67188 49218.83984 80710.39844
peroxysulfate 104623.8984 122888.5313 177847.0469 118657.5703 118650.625 127178 115269.9141 171044.2344 144806.4844 81344.84375 116367.8438 107546.6875 104495.1328
Anisatin 105460.0859 70047.14844 71645.71875 105438.5313 88891.95313 95333.80469 82312.71875 95154.42969 71468.60156 79287.69531 74176.01563 76097.9375 75964.625
2-Decarboxyphyllocactin 105850.3672 77883.57813 119152.0859 128456.9766 67197.67969 102534.4141 111336.9297 166254.0781 116512.0313 196044.625 191442.5156 149096.5781 136973.1719
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 108339.0938 48544.19531 122430.5547 130109.4766 130563.0938 117506.2109 146095.0156 86514.99219 150564.2969 196177.6563 105166.2344 158614.4844 122907.7109
Muricatenol 110168.75 119285.25 84457.36719 83432.00781 118946.2344 109523.1484 151129.7813 107547.5391 99170.1875 201559.5469 222266.4219 121862.5313 202437.6094
1-Oleylglycerol 110476.2422 92983.3125 107411.5 117957.5313 148165.6094 128366.7031 118160.4609 110677.1641 131629.2813 60036.14063 133081.7969 146730.6094 87242.23438
2-oxopropane sulfonate 112139.625 113715.3203 118823.0156 125062.4688 126585.6797 117426.7266 134926.3906 123252.5156 134932.3281 137639.25 155060.6875 163586.875 129454.6406
Glycerol tributanoate 112621.8047 109494.1406 116827.3828 107894.5703 146372.3906 105543.9531 171775.0781 112033.1406 171160.0781 168445.875 163350.6563 168624.375 171586.9063
"2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-2-pentyl-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid" 112740.0781 28064.46289 0 76213.77344 83086.125 126766.4609 0 3759 0 0 0 0 0
Flucythrinate 113874.7813 108419.1016 107441.3047 147892.75 120395.4531 143075.9063 166780.5 153040.8906 173546.125 179196.5469 199219.0781 186468.6875 203584.6719
Dictyoquinazol C 115319.0625 127718.0781 95707.42969 106302.8516 96926.95313 104525.75 101421.2578 119102.6875 142001.0625 165943.5469 126313.7422 99311.48438 87516.17188
methyl-5'-thioinosine 116213.4453 128987.7734 155388.4531 136284.6719 123115.5469 136938.9219 276288.4375 359360.3125 268223.1563 406544.5 374717.8125 335716.5938 330362.625
"2,3-Diaminosalicylic acid" 116804.6953 131279.9063 129716.0938 122580.8672 135129.6875 119855.4531 133050.7969 137561.3594 140696.6719 112265.5078 133835.2813 130120.4063 104730.9531
4-Heptyloxyphenol 118064.9531 117926.6094 113207.9609 118171.3828 141738.6563 136094.9375 159760.2031 132081.0313 124223.6172 133494.4688 131390.5313 132476.5625 120260.0391
3-Succinoylpyridine 119332.9609 126490.9531 126447.4453 116386.0703 115763.8281 98628.74219 142528.25 120488.8984 149330.2813 145185 119875.9922 137467.6094 153546.0938
N-methylmaleimide 120282.7656 164739.9688 165088.0156 143489.8125 136808.375 133078.7344 168983.75 159708.6094 145235.2969 174272.1875 150373.9844 152682.7031 170638.25
Arecoline 123385.1484 152504.4844 138266.9531 131175.9219 149745.8594 182797.625 158907.125 179946.7656 179030.4063 143365.25 193032.9063 163226.3906 144443.9375
Hymenoxon 126266.8906 83861.35156 92124.14063 124582.1641 134384.3906 174550.3594 82871.78125 74841.90625 62000.39844 58334.80078 53689.21094 77822.82813 46169.18359
nocardicin E 127019.4766 119594.1719 234696.0469 195405.1406 217624.7344 198525.2656 114889.7344 97773.375 77040.98438 83397.15625 77795.07813 78931.60938 93467.36719
2-amino-4-methylphenol 127117.1406 112611.2578 129119.9609 107049.6094 98579.25 116467.7422 105416.9375 105662.6328 119742.0547 144497.9688 99580.24219 118810.8672 118800.3594
Galactinoldihydrate 128349.5 108088.0547 129741.8125 140117.6719 140980.2031 128405.6875 114396.9688 123125.7578 82115.24219 103334.3672 94899.0625 96595.13281 106500.6484
"3,5-Di-O-galloyl-1,4-galactarolactone" 128983.7969 98025.01563 112731.375 67761.6875 126113.4531 77697.22656 100685.6016 62327.26172 123459.0469 756583.125 379395.3438 353917.25 663214.0625
Metazocine 130315.9531 132062.3438 127247.1094 133020.4219 145008.0313 169723.375 149969.9219 125687.8047 150334.5156 161293.7656 142301.8594 155400.9531 162451.9688
a polyisoprenyl-major wall teichoic acid (B. subtilis 168) 134300.2031 133946.7813 139942.6563 122037.8203 132916.0313 136681.0938 188760.9844 149735.5469 196204.5156 225844.8281 220112.9063 195481.0313 219057.0313
"3,4,5-trihydroxy-6-(2-{5-hydroxy-8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-4-yl}phenoxy)oxane-2-carboxylic acid" 140368.3281 140771.2656 157849.5781 165540.1406 108040.2344 112007.2813 204087.7813 153543.2031 155697.8594 129245.5156 160127.5938 159108.8438 150680.2188
Indoleacrylic acid 142335.5469 158115.7656 168801.4844 146446.8906 147255.8438 148974.6563 164748.2031 147782.2813 175387.6094 172896.8438 159843.0781 144457.0625 175787.9063
"(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate" 142661.9688 144078.7188 138700.4375 180923.4844 192717.2031 171035.3125 166017.8906 187624.2969 172768.8125 182833.9688 184619.2344 166616.9531 202575.6406
Gentisyl alcohol 143615.7656 155956.8906 116961.7344 135778.5 130784.4766 136157.5313 133273.4531 104035.7422 169752.9375 182162.2031 136978.2031 133955.6719 147305.375
Inositol cyclic phosphate 144136.2031 147854.1875 141125.2656 151442.7344 148633.7969 142929.75 151311.9375 185375.4063 166743.1875 211659.8125 194162.5 194854.1094 194407.4063
DG(11M3/9D3/0:0) 148508.75 167132.6875 166808.2656 162918.6719 189911.75 158185.4375 253632.7188 200367.9219 220429.8438 279783.5938 286679.5 276348.9063 255565.7188
Tridecanoylglycine 156274.3125 0 124516.9219 0 110357.9219 79458.28906 69794.13281 3759 282676.1875 106024.5469 121217.3906 114550.3594 140655.6094
PHHdiA-PE 156598.8438 104791.9219 91634.83594 149617.9688 151137.9844 216754.8906 0 57521.31641 0 94750.85938 0 0 0
"2,5,6-Trihydroxy-5,6-dihydroquinoline" 157327.5313 137726.8594 181541.8906 166805.8906 161742.5469 167732.9219 176682.2969 161881.9844 158113.7969 219242.6875 160252.7969 206270.8906 169519.3281
deoxypumiloside 160942.3594 162976.3594 172256.9531 180611.1406 203643.8281 173833.5469 476031.5313 351570.5 396178.125 760230.5625 757854.5 755355.9375 711274.75
unstable precolibactin intermediate 166899.125 225914.4844 199981.7656 191282.0781 263118.6875 259306.7344 166365.3281 168144.8438 186743.5313 96012.96875 79634.90625 90164.27344 157022.8281
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 167016.3281 194653.0469 151351.5156 206326.75 154053.125 181681.5625 201694.9375 155002.1406 219525.4219 199701.2188 193078.6563 237729.4531 188179.2188
monic acid 168402.8438 200264.2344 206200.0156 224326.3594 200356.5 159208.0625 171201.5469 204644.0156 177208.6875 183305.5625 197892.6719 175139.7813 179257.5156
P-IsoPGF2-PC 170824.375 160508.2656 180098.875 156114.3906 154551.5469 197008.75 216344.8281 196176.1094 195456 262076.7188 250154.9063 246187.7813 251414.2344
Drotaverine 170940.1094 108984.4219 116264.5547 130505.5078 82031.77344 158056.8438 107596.5156 83448.53125 175317.125 71680.13281 132733.9688 96726.69531 112007.0078
"8-chloro-6-O-(6""-O-malonyl)-beta-D-glucoside-2-(2-phenylethyl)chromone" 172414.3125 157790.75 106534.4609 186076.4531 197080.5313 182251.9844 223867.1406 257138.9219 245323.8281 208459.9219 286727.6875 188008 235368.8438
Cladinose 172643.2344 251766.7656 155080.6094 279101.5938 299455.8438 155608.4219 156994.3281 443316.7813 320153.625 88850.84375 150663.2969 291462.5 366462.4688
"2,3-Dihydroxycyclopentaneundecanoic acid" 175181.4844 220877.9531 181719.4688 196977.9531 181025.75 221091.4688 181168.0625 207947.8281 240770.1875 140908.2813 127171.4063 145771.9375 269330.5938
DG(11D3/11M5/0:0) 179737.9688 150248.6875 145467.5469 164635.4063 236214.1563 188810.125 177348.8125 71817.78125 176967.7969 123646.1563 193469.375 163308.1719 160115.2344
Taurohyocholate 180001.6406 215596.125 193893.9688 176158.375 200782.9844 170416.625 354753.9375 314937.7813 301911.8125 357656.0625 356320.2813 290739.875 334959.9375
Diethyl adipate 186573.7344 206080.3438 191779.1719 201442.0313 199069.0938 210414.8906 154383.8594 240948.9531 178834.4531 209885.4844 200485.9688 250274.3125 287210
"2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate" 190983.8125 217583.7188 211759.6563 191118.2969 198482.7031 198803.1875 185120.6719 182648.0938 200935.3125 175495.5625 179926.5156 182326.7656 210547.7188
1-[18-hydroxyoeoyl]-2-[18-hydroxy-linoleoyl]-sn-glycerol 192476.4063 170534.7031 166480.2813 140101.9531 191891.5938 209194.8438 211436.2656 156974.9375 194890.8906 337545.5313 317441.6563 274572.1563 302760
Fumarycarnitine 194545.6094 192795.75 207874.6875 254293.0156 218269.0313 215388.4531 205890.5156 213043.7813 222123.9063 184055.1406 176546.3281 208269.125 179987.2656
Phenethylamine glucuronide 197467.1094 141201.0625 155085.4688 187386 192623.75 253905.6719 128949.7813 126430.0469 126355.9141 130430.3594 117077.6875 131055.2734 145501.7344
erucamide 198191.8125 202459.9063 244494.1406 228550.0469 212419.375 214167.3594 236358.1875 154897 231323.9375 204476.9844 248972.0938 216987.7813 194609.1875
N-(butyryl)-L-homoserine 200648.5156 187819.7344 220673.3906 269618.25 168052.125 235015.0156 486594.9375 453793.2813 603660.125 634030.75 546805.0625 431749.4375 626896.375
2-oxobut-3-enanoate 202833.5156 256111.3594 191430.3906 114382.5 185210.4688 204242.6719 335689.75 230691 259503.2031 292800.6563 242253.8125 275168.4688 230016.5781
"2,3,5-Trihydroxytoluene" 206861.2031 199967.0938 217351.7969 233460.5938 236175.875 187484.0313 242866.5938 204279.3906 257082.2969 315004.1875 286373.0313 282478.9375 288324.3125
demethyl-phosphinothricin 211035.3906 202579.6406 118543.6172 124576.0625 130871.5 133074.3438 248421.3125 196218.7031 223405 183266.9219 248856.3906 228784.7344 198704.6406
"3,4,5-trihydroxy-6-{4-[-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid" 217315.2344 202289.2188 231203 167842.875 219238.9688 241709.5313 86961.67188 99873.25 96934.21875 95563.14063 52148.59375 59426.16016 74654.69531
threo-1-(p-Hydroxyphenyl)propylene glycol 4'-glucoside 221028.125 110950.6953 86567.17188 82650.59375 154641.5469 159715.9375 69793.45313 61812.04688 189608.7188 137281.125 52575.22656 58399.95313 88221.55469
Brassicanal B 222954.3906 186700.4688 225530.8125 216756.0156 195757.0469 200157.7813 214360.0313 214214 201919.0156 177462.7188 206001.1719 174933.5313 217785.4844
"2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid" 223404.1094 213556.2656 171752.25 189458.5625 167539.6875 205625.5469 230854.75 228846.9375 249762.2031 354600.4375 241449.7656 255737.9531 240364.2344
"3,4,5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid" 223437.6094 267107.2188 267381.875 202973.9844 251112.8125 215539.7656 236144.8125 255239.7188 198538.9375 155072.6875 143585.0313 171905.5313 141077.3906
"alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene" 226267.6563 191185.4063 164368.5781 218476.6563 199049.2188 170613.8594 290130.0625 235311 327980.1875 340955.0313 322240.3438 308462.5313 362050.2813
apo-14'-zeta-carotenal 231536.9375 226567.4219 273290.5938 205894.6875 226334.4844 252415.7031 218132.7031 154275.4219 238734.2031 260155.4219 242583.0625 222426.0938 233713.0156
N-Acetyl-S-(N-methylcarbamoyl)cysteine 234830.4063 231714.9531 211014.2656 236996.1875 220994.8125 265710.5 226300.4844 257938.0938 212724.8906 251995 230549.7656 223080.7188 244164.6875
"PC(DiMe(11,3)/MonoMe(11,3))" 235590.0625 273570.2813 270102.6875 234798.6563 256648.6875 257352.3438 283998.0625 167269.9375 252829.1875 478130.8125 323847.7813 350120.125 347305.75
nicotinic acid N-oxide 237983.125 230353.1406 236589.5469 218829.4219 198353.1094 221206.9844 222182.8438 212983.5156 205480.125 202409.1406 213473.2969 248547.9688 228247.0469
PHODiA-PE 240325.9531 132532.3906 157216.6875 194477.2188 221723.1719 349098.375 104386.3203 90105.21094 86094.20313 132136.7031 109297.4922 85101.80469 68692.11719
N-Decanoylglycine 243404.1094 52852.76172 169927.7031 36723.39453 135834 105714.7344 89133.95313 38410.17969 390777.7813 165711.75 165006.5625 127027.8828 133631.7813
2'-hydroxypyridoxol 244423.6094 260234.4219 255225.0156 268848.2813 263011.3438 257892.3438 266796.125 264386.5625 274371.3125 328802.0938 318527.75 309574.2813 297796.8438
mandeloylglutathione 246018.4375 228194.1563 282271.625 202322.7188 252367.625 231335.4219 160485.0313 151265.5313 180068.9063 209091.6875 154456.1875 143525.9375 192062.4375
4-Octylphenol 256781.4063 270140.2188 294415.5625 263004.8125 286596.75 263758.2813 268438.125 269877.2813 275821.7188 299991.9375 278290.25 300140.0625 295847.875
5-Methyldeoxycytidine diphosphate 258930.0781 233262.6719 286476.0938 281218.5625 258618.5156 237870.3594 309212.3125 285969.7813 284098.4063 332434.9688 338721.125 292980.5 362932
1-Deoxy-D-altro-heptulose 7-phosphate 260034.4844 198658.2188 234048.8906 196215.5938 200761.5938 264986.9688 259027.9063 273321 242877.4219 678893.9375 518405.4375 545270.125 434955.4063
sinapoyltyramine 264643.9063 307718 307318.9375 253390.5156 254162.0156 241071.2813 259023.5 342543.9063 295090.7813 280128 259335.6719 251307.9375 124505.4766
"3,3'-Thiobispropanoic acid" 268351.3438 267000.8125 254634.9219 253454.0625 274077.0313 293299.2813 451407.9063 321248.375 365750.875 416132.1563 391597.6563 435772.6875 431838.4063
14'-apo-beta-Carotenal 271573.2188 410303.0313 314192.5313 306025.375 328898.4688 400240.7813 353229.0625 245587.1563 345944.4688 326944.0313 332729.0313 250120 316146.6875
N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 279871.0938 280016.2813 303263.7188 279874.2813 263174.0938 264037.6563 193551.7188 204018.6563 206246.1094 153374.875 124233.7734 191187.7031 146933.6875
"1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone" 281359.3125 228885.3594 76230.50781 320278.7188 163486.375 407323.1563 108317.375 174825.4063 260642.5 152816.8594 87476.73438 85059.24219 136109.3594
Pyruvate oxime 287147.4688 213960.6719 248090.3438 350021.8438 263799.5625 280791.375 258125.8125 214681.7031 215569.5781 230585.2031 194773.7031 204419.6875 190703.7969
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 289842.625 343277.2188 363672.75 221951.8281 292293.6875 305911.875 388129.375 337421.1875 299933.2813 187875.5781 280936.0938 236424.6563 257073.4375
glucosylglycerate 289853.9375 267084.6563 268242.5625 256642.9375 284145 303046 280034.4063 200953.2813 313720.9063 290499.7813 247604.6406 243680.1719 312565.375
Lynestrenol 290026.3438 256695.0156 359334.0625 316530.4688 254928.7813 287734.2188 262583.3125 290002.3438 261936.9219 227605.1094 252276.4063 224700.4063 290009.2813
4-O-beta-D-glucosyl-indol-3-yl formamide 295476.7188 306709.4688 339871.9063 346830.0625 333811.0625 417957.9688 592886.9375 595961.5 627237 733436.1875 811784.375 758334.3125 789390.5625
"2,5-Dimethyl-1H-pyrrole" 299898.1875 275504.9375 264215.7813 261136.5313 255374.0469 279285.4063 291686.5313 225388.3594 284479.0625 334751.3438 321401.75 328335.625 308549
"2-C-methyl-D-erythritol-2,4-cyclodiphosphate" 300099.2188 347271.4375 302514.7813 317957.625 345953.9688 326696.5938 1047156.25 844454.5 925748.8125 2188495 2263027.25 2206613.25 2338516.5
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 304520.6563 244582.0781 629388.5 449915.5 575004.6875 649441.125 0 50105 54040.05469 0 0 0 0
1-(sn-Glycero-3-phospho)-myo-inositol 306396.5 296752.7813 316691.6875 250010.5781 272112.8438 267581.4375 190962.375 172140.5938 232088.3906 305216.7813 211819.7344 216270.6875 303715.0625
Ethyl 3-oxohexanoate 323781.5938 248378.4063 289408.5625 219055.3438 256908.7813 417511.5 235860.4844 327821.7813 427772.4375 274519.8125 312506.5938 275994.8438 486925.125
"(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid" 324639 278845.125 345734.5313 315663.75 282225.7188 292862.3125 343014.9688 386145.1875 287255.7813 223991.3125 312534.125 273999.0625 276193.0313
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 324795.5 283801.5938 301268.0625 297675.5938 304372.5 294672.75 301910.25 294715.2813 269436.3125 255867.6406 287605.9375 243078.8594 235075.0781
Nonate 335222.125 444931.6563 300688.125 338734.4375 319794.4375 390420.7813 516482.0313 969254.8125 439271.3125 398438.5313 326025.375 403976.75 783991.875
"3-Glucosyl-2,3',4,4',6-pentahydroxybenzophenone" 336350.8125 323544.0938 292210.9375 314076.8438 324617.3125 293456.6563 305872.4063 264044.4063 278239.0625 215174.4531 259563.8281 232048.7188 231981.9375
Formylpyruvate 338677.125 314043.8125 386310.3438 355399 413986.5938 359651.0625 507599.5313 410766.1563 528078.5625 755435 693540.875 742247.5 869629.8125
"Glycerol 1,3-didodecanoate 2-decanoate" 338809.5 332875.8125 336058.6875 322168.75 317593.25 404547 429925.8125 306006.6875 406313.125 518645.2813 548291.5625 485975.7813 550804.5
Sulfinpyrazone sulfide 352505 284256.375 328642.4688 277169.7813 327640.3438 354506.9063 406292.25 373475.9688 419709.75 506956.9375 492891.25 442595.1563 492836.0625
Genipin 364086.4063 288675.7813 210356.3438 161834.75 226583.2344 255072.4063 408940.5625 316114.4375 372968.8125 281035.6563 404631.375 465996.9375 302594.2188
Proacacipetalin 379645.8438 370545.7188 359074.25 423304.8125 436867.1875 464735.875 487014.4688 378925.4063 430547.2813 394268.5313 369980.125 338482.75 365394.2813
Diethyl oxalpropionate 384350.625 605918 394421.4688 367758.3438 343119.6875 449998.8438 426397.4375 554738.5 489124.3438 487743.5313 415877.3438 428680.3125 436330.7188
Ethyladipic acid 398216.9688 301321.4688 431325.9375 382267.875 397303.9688 333776.6875 322137.6875 300180.8438 308221.0313 342340.7813 331564.125 326239 283927.125
Ferruginol 401444.0313 387763.9375 388767.7813 408837.1563 387830.5313 367748.0313 348074.2188 287468.625 325804.0313 298106.6563 321887.375 214248.7188 314669.5625
Dimethyl adipate 404435.625 362996.7188 227029.375 349740.2813 260323.375 326077.0938 438855.4688 599483.625 429757.9375 498874.1563 344797.9375 242756.7969 500330.375
"5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" 407670.3125 378464.2813 329395.9688 377468 403764.0313 384402.25 343614.8438 364092.25 319673.625 243072.5313 273132.7188 310569.6563 270303.0938
Monomethyl sulfate 416070.0625 347133 361130.7188 355095.1563 359994.9688 431108.8438 487569.5 410271.1563 421415.6563 672467 526981.75 601127 573995.75
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 420629.4688 388080.8125 396803.25 377400.7188 365341.5 418762.0625 366162.5 452880.1875 323480.25 352669.5313 315896.0313 310967.1875 293417.7188
ancymidol 428281.25 495996.5 431171.8438 414744.4375 405610.1875 431524.5938 437001.0625 408316.5313 484151.9375 482779.2188 551647.4375 483428.5625 421628.9688
Glutamate methylester 436682.1563 437642.0625 514358.7188 558001.5625 554390.125 630728.5625 679585.125 686981.9375 627095.5625 580532.5625 623038.5625 589152.5625 609636.3125
Nitroethane 439751.75 447469.75 516149.4063 530270.375 500908 486054.8125 775777.1875 600505.375 645921.8125 671670.625 667944.375 543018.75 604549.1875
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 450079.9688 555511.4375 579139.4375 488861.5938 519767.125 486045.5938 739817.9375 439845.2813 613364.75 868946.9375 703252.8125 676102.25 874876.875
malyl alpha-D-glucosaminide 464683.7188 538795.25 992235.875 1243290 1165212.375 1199244.75 67021.9375 180460.5156 78065.89063 0 0 0 0
2-amino-2-deoxy-isochorismate 474769.2188 449970.875 473423.875 456728.25 466386.3125 468088.1875 465018.9063 405259.6875 434213.625 494656.9063 399415.125 422956.6875 402986.7813
Oxamate 484898.0625 379867.75 464743.125 492627.8438 552687.125 409355.5938 425633.1563 387389.1563 396610.5625 430615.5 369450.4375 389631.4063 331270.375
Plaunol D 498517.875 444546.75 561169.5 442934.9375 459975.5313 435073.1875 373818.3438 461866.7188 436576.375 319278.5313 368346.2813 317373.9688 359702.5625
Uplandicine 500999.5 466226.2188 508994.3125 471223.0313 474327.5625 478137.2813 413803.4688 476513.5313 435217.3125 373265.25 321933.4688 363771.2813 354460.5
Vinylacetylglycine 505033.5625 535077.5 515056.0938 686276.5 712389.75 579595.5 1175999.75 801323.625 1026528.625 779746.75 788933.0625 978699.875 872456.5
N-Acetyl-D-glucosaminate 505466.4375 527942.0625 514472.875 466591.9063 560278.375 504052.875 473986.4688 431746.8125 453519.625 541465.0625 404999.2813 450485.9375 482268.125
N-Acetylanthranilate 508675.25 517029.8125 422680.5313 386768.0625 446272.6563 485925.7188 489488.5938 404790.125 554767.1875 533225.75 501801.25 518003 487056.25
nocardicin G 557214.5 519032.4688 578612.4375 497335.7813 574567.25 494649.0938 504764.9063 448175.375 479777.2813 449667.9063 449550.9063 436166.4063 457077.625
DG(11D3/11M3/0:0) 566901.3125 540183.875 554063.25 520326.9688 466346.0625 412772.6875 545185.625 404095.2188 594481.125 536012.1875 559877.8125 519570 550977
Albomaculine 572761.6875 728438.3125 579343.4375 517337.9375 691297.3125 538381.0625 690573.875 527240.375 573822.125 595320 629362.875 617698.3125 740216.5
Amidosulfonic acid 578874.4375 560097.625 518969.5 558855.125 538158.1875 534860.625 594669.125 574114.8125 624143.25 596774.5 650477.8125 584699.1875 660346.8125
Phyllospadine 610989.375 571619.5 497376.25 568553.0625 663796 603663.8125 517478.4375 531724.3125 508466.8125 433463.7188 486617.375 524924.8125 515965.375
Acetohydroxamic Acid 612353.6875 625317 447422.9375 571452.125 451861.3438 577179.5625 1954404.75 1808320.75 1985575 1122819 1006253.688 1364222.75 932286.5
Apiole 617796.4375 693798.625 604681.5 595684.3125 649780.4375 650114.5 696614.6875 641966.8125 581293.5625 586713.5 608822.9375 606654.5 653773.375
glycero-L-galacto-Octulose 622032.1875 720497.6875 468185.0938 566665.4375 646631.875 558079.875 598705.625 559271.375 580909.5 498571.875 497123.0625 430304.3125 465194.9063
Azelaic acid 679231 169672.7031 424258.7188 212277.7344 214058.5 1042412 220534.9219 196722.4375 1043137.063 213541.7813 289685.7813 334297.0938 680842.75
Bile salt 682562.5625 728548.9375 846594 718408.4375 719156.25 708274.5 1646208.625 1576345.875 1659746.75 2501946.75 2788293.5 2305828.75 1872400.875
N4-acetyl-N4-hydroxy-1-aminopropane 714655 673023.125 687152.25 722835.5 641392.25 642492.375 870727.1875 891552 910734.6875 1213000.375 1207571 1233826.375 1142340.375
glutathione sulfinate 730941.0625 794520.0625 915807.125 701470.25 882666.5 820103.8125 779674.625 947634.625 931745.8125 715523.25 959954.8125 969169.375 1034119.125
Trifluoroacetic acid 733748.25 517145.4688 512632.1563 641616.375 547156.625 530793.25 578904.1875 440098.6875 471225.25 576589.125 470464.0625 439502.7813 359567.0625
(2-hydroxyethoxy)sulfonic acid 736642.5 674746.0625 685114.4375 816828.8125 708644.5 701302.1875 701078.9375 656180.4375 683488.75 932713.6875 783967.6875 741862.5 851774.0625
6-formylpterin 807094.6875 538450.75 567777.875 738569.875 786557.9375 1002694.75 435884.9375 550579.6875 385393.9063 516301.375 482528.2188 512442.6875 426234.375
N3-hydroxyethylcytosine 808363.875 752491.3125 745771.0625 872266.75 827983.75 746468.9375 1292997.125 1091823.25 1091607.375 1461416.625 1385204 1328856.625 1219845.75
"2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}acetic acid" 825168.5625 868555 875485.6875 855666 839624.25 822421.125 832699.75 744947 819078.0625 1077741.375 784126.9375 966980.75 748728.9375
"5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate" 830275.3125 1180545.625 1249627.125 1396507 1196842.25 1055590.375 1398453 1292616.375 1018949.938 1276622.625 1170576 1272129.875 1495573.375
alpha-Irone 1163118.125 1519279 1576106.625 1302342.625 1403805.25 1315587.125 2174037 1870960.25 2056028 2355488.5 2402659.5 2376006.5 2448265.25
P-DPD 1170622.875 1171921.625 1280791.625 1215451.375 1170902.375 1265389.5 1326825.375 1153756 1251995.625 2501597.25 2481493.75 2359052.5 2486261.75
Chlorate 1202526.875 888340.3125 979984 876683.0625 1038978.313 999573.625 650978.0625 700852.1875 696206.625 703253 715234.25 626290.8125 639800.3125
"GDP-3,6-dideoxy-D-galactose" 1271227.625 1661382.375 1580346.625 1414914.875 1433053.375 1684475.375 1556359.875 2053217.5 2131731.75 1705916.875 2109302.25 2324224.5 3055461.25
N-Nonanoylglycine 1419928.375 126215.0859 1038334.813 77022.46875 730850.75 580719.125 379019.375 115138.6641 2219698.25 712719.25 852714.625 552436.3125 668116.9375
N-Gluconyl ethanolamine phosphate 1422575.375 1256809.125 1183848.5 1035287.938 1226251.5 1350964.125 472907.5313 369797.2188 545239.875 610814.625 422161.6563 414866.25 532925.1875
Rishitin 1478613.75 1524961.375 1513448.125 1523440.5 1445800.75 1502787.875 1565147.5 1398663.75 1576054.125 1609186.5 1524408.375 1481667.75 1569351.375
4-Hydroxyhexan-3-one 1567790.875 1786034.375 1372756.25 1309671.25 1497452.375 1843370.5 1429597 2795564.75 1043050.938 1404673.625 1282239.5 1511563.875 2148389.25
Longifolonine 1630323.625 1996891.125 2100150 1900637.25 1812783 1901757.125 1980790.875 1748629.875 2291270.25 2805691 1999291.375 2148977 1750087.125
"2-Deoxy-2,3-dehydro-N-acetylneuraminic acid" 1797741.375 1693998.75 2036246.125 1798615.875 1807170.75 1780275.375 1737794.75 1746570.5 1722615.125 1576305.5 1536469.625 1642877.625 1521116.125
2-Octenedioic acid 1831146.125 1943873.875 2293576.25 2455051 2288414.75 2343917.25 2546820.5 2501419.75 1983043 2253976.75 2387684.5 2057071 2495691.75
1-thio-beta-D-glucose 1965910 1989795 1925535.5 2019007.625 2125946.5 1908906.5 2888611.25 2394182.75 2659786.5 4079820 3872512.25 3903995.75 4105501.5
"2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid" 2169261.25 2643591.5 2096186.875 2131020.25 2849905.25 2329341.5 4162819.25 3080644.25 4221699 4827161 3743627.25 3580763.5 4445356.5
Succinyladenosine 2193866.75 1969836.375 2164018.75 2080169 2076255 2047543.125 2886283 2434671.75 2635455.75 3639730 3543806.25 3666993.75 3763883
"3a,7b,12a-Trihydroxyoxocholanyl-Glycine" 2244189 2596284.75 2352638.5 2487433.25 3024515.5 2638153.5 3767899.25 4895886 4003460 4785989 5855124.5 5005028.5 5829626.5
Secobarbital 2370548.25 2245093.75 2483822.25 2374978.75 2669019.25 2552565.75 2458964.25 2407728.25 2256129.75 2379976.75 2332210 2138546.5 2469701.75
"2,7-Anhydro-alpha-N-acetylneuraminic acid" 2493199 2431607.25 2483718.5 2439316.5 2647523.5 2693106.5 2535382.75 2454365.5 2411146.25 2338086.75 2437279 2310227.75 2378281.75
coptisine 2581692.75 2397535.75 2818299 2305823.25 2743945.5 2813701.75 3279523.5 3445879 3462957.75 3230445 3617004 4794674.5 4132525.75
Orotidine 2935542 3257534 3081206.25 3012101.25 3199663.75 2896189 3518236 3136369.5 3446998 3735345.5 3742023 3899439.5 3729866.25
Norepinephrine sulfate 3425258.75 3199038 3755592.75 3917738 3977647.5 4405856 1788069.25 1639827.125 2103448.75 1041165.688 1187150.625 1139800.625 1153412.125
p-aminobenzoyl glutamate 3427432 2726551 2456779 2979207.75 2906717.75 3688666 2818102.25 2309698.75 2425642.75 3096019.25 3204038.75 2757424.5 2882388.5
Adrenochrome 3485412.5 3814007.75 4008699.75 3698834 3007023.5 4193316.75 2876954.25 3269122.25 3605604.25 3055652.25 3386421.5 2747650.5 2864736.5
N-(4-oxoglutaryl)-L-cysteinylglycine 3844401.5 3861487.5 4212491.5 4546305.5 4154783.25 4724706 7473231.5 6578128 7058610.5 10709091 12132091 13032895 12642290
"3,4-Dihydroxybenzylamine" 4591223 4818568 4623215 4413424.5 4989732.5 4834417.5 5736551.5 4892266.5 5557872 6902349.5 6093682 6313764 6085037
N-Benzyloxycarbonylglycine 4790967 5624011.5 4628350 5799446 5692775 4843258.5 5274546 5322652 6201120.5 6757342.5 5514696.5 5564293.5 5957306.5
N-Acetyl-L-methionine 6900648 8994508 8280304.5 10513187 10495029 8547901 15631744 13788103 17252682 12826709 13119912 13185861 15585929
Glycerophosphoglycerol 10861115 11055809 11504233 11410838 11291440 11004988 11358475 11148887 11467025 14793153 14424811 15614770 15039941
Cyclic ADP-ribose 13593847 13657619 13522992 14604927 14633610 14283933 18520368 17510956 17275096 21205706 20686250 21378090 19543110
kifunensine 14787943 14756597 12657123 12579163 13211301 15157746 18332276 18771486 17487454 20235236 19973088 21269864 20507044
Iminodiacetic acid 20748600 21143542 25517992 18061844 23607486 22748066 30283446 27125912 30732556 32420484 30487302 31605036 32903074
Phenolsulfonphthalein 83869240 92954296 89727248 87038496 100047616 92567008 140097648 130924840 139060512 162850752 172125216 155080960 202739232
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Retention time Mass KEGGid HMDBID Lmid InchiKEY
formyl-isoglutamine 7.916170432 174.0640281 C16674 0 0 WLTXUKAQFBTJKS-UHFFFAOYSA-N
Phosphoserine 12.48353164 185.0089313 C01005 HMDB01721_HMDB0001721_HMDB0000272 0 BZQFBWGGLXLEPQ-UHFFFAOYSA-N
Hydantoin-5-propionic acid 11.78485755 172.0483924 C05565 HMDB01212_HMDB0001212 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N
2-Amino-3-carboxymuconic acid semialdehyde 11.02449422 185.0324573 C04409 HMDB0062578_HMDB0001330_HMDB01330 0 KACPVQQHDVBVFC-UHFFFAOYSA-N
N2-Succinyl-L-glutamic acid 5-semialdehyde 9.314632755 231.074293 C05932 HMDB0001180_HMDB01180 0 XTOKIEIBKARFSZ-LURJTMIESA-N
Leucodopachrome 6.458468098 195.0531525 C05604 HMDB04067_HMDB0004067 0 JDWYRSDDJVCWPB-LURJTMIESA-N
N-Formimino-L-glutamate 8.551486272 174.0640217 C00439 HMDB00854 0 DCGWMLJPCYQFKA-UHFFFAOYSA-N
Acetylphosphate 11.50142995 139.9874577 C00227 HMDB0001494_HMDB01494 0 LIPOUNRJVLNBCD-UHFFFAOYSA-N
Imidazoleacetic acid ribotide 11.05507965 338.0518179 C04437 HMDB0006032_HMDB06032 0 RDQUQBHPMYFYMX-XIWVQZPPSA-N
N-Hydroxy-L-tyrosine 9.300993856 197.0688242 C03004 HMDB0038750 0 CNIUEVQJABPUIJ-UHFFFAOYSA-N
2-Aminomuconic acid 11.11457291 157.0375414 C02220 HMDB0001241_HMDB01241 LMFA01170082 ZRHONLCTYUYMIQ-HSFFGMMNSA-N
Glutamic gamma-semialdehyde 7.283984714 131.0581951 C01165 HMDB02104_HMDB0002104 0 KABXUUFDPUOJMW-BYPYZUCNSA-N
4-Hydroxyphenylacetaldehyde-oxime 6.091659694 151.0633156 C04350_C04353 0 0 TVXJJNJGTDWFLD-TWGQIWQCSA-N
3-Mercaptolactic acid 11.09605344 122.0038048 C05823 HMDB02127_HMDB0002127 0 OLQOVQTWRIJPRE-UHFFFAOYSA-N
5-Acetamidovalerate 6.014597172 159.0895478 C03087 HMDB12175_HMDB0012175 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N
2-Hydroxyethanesulfonate 9.013221486 125.9986312 C05123 HMDB0003903_HMDB03903 0 SUMDYPCJJOFFON-UHFFFAOYSA-N
"N,N-Dihydroxy-L-tyrosine" 6.028606203 213.0637447 C15503 0 0 QPHSFUGCBGILSS-QMMMGPOBSA-N
"5-(2'-Formylethyl)-4,6-dihydroxypicolinate" 6.136293687 211.0481044 C05654 0 0 SKONWAWMHROFRI-UHFFFAOYSA-N
3-Hydroxyanthranilic acid 6.01262633 153.0425957 C00632 HMDB0001476_HMDB01476 0 WJXSWCUQABXPFS-UHFFFAOYSA-N
Dopaquinone 11.11898884 195.053194 C00822 HMDB0001229_HMDB0039119_HMDB01229 0 AHMIDUVKSGCHAU-LURJTMIESA-N
Hydroxypyruvic acid 12.24170494 104.0109342 C00168 HMDB0001352_HMDB01352 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N
2-Aceto-2-hydroxybutanoic acid 11.32879452 146.0579377 C00659_C06006 HMDB06900_HMDB0006900 LMFA01050501_LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N
Pyruvaldehyde 7.2292632 72.02114781 C00546 HMDB0001167_HMDB01167 0 AIJULSRZWUXGPQ-UHFFFAOYSA-N
Ketoleucine 6.023481178 130.0629877 C00233 HMDB00695_HMDB0000695 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N
N-Acetyl-L-aspartic acid 11.34073609 175.048056 C01042 HMDB00812_HMDB0000812 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N
Aspartate-semialdehyde 11.28193686 117.0426011 C00441 HMDB12249_HMDB0012249 0 HOSWPDPVFBCLSY-VKHMYHEASA-N
5-Aminolevulinic acid 10.93691326 131.058225 C00430 HMDB01149_HMDB0001149 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Sulfoacetaldehyde 9.704501385 123.9830496 C00593 0 0 JTJIXCMSHWPJJE-UHFFFAOYSA-N
Quinic acid 10.15137431 192.0634005 C00296_C06746 HMDB03072_HMDB0003072 0 AAWZDTNXLSGCEK-RKGSPJAZSA-N
Hydroxymethylphosphonate 11.18749161 111.9925883 C06455 0 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N
2-Keto-glutaramic acid 8.687682639 145.0375034 C00940 HMDB0001552_HMDB01552 0 COJBGNAUUSNXHX-UHFFFAOYSA-N
Glycine 11.86028129 75.03205128 C00037 HMDB0000123_HMDB00123 0 DHMQDGOQFOQNFH-UHFFFAOYSA-N
Hydroxypropionic acid 11.43661872 90.03171982 C01013 HMDB0000700_HMDB00700 LMFA01050003 ALRHLSYJTWAHJZ-UHFFFAOYSA-N
Dopamine 6.022259649 153.0789684 C03758 HMDB00073_HMDB0000073 0 VYFYYTLLBUKUHU-UHFFFAOYSA-N
Pyroglutamic acid 8.189892324 129.0426183 C01879_C02237 HMDB0060262_HMDB00267_HMDB0000267_HMDB0000805 0 ODHCTXKNWHHXJC-UHFFFAOYSA-N
Tyrosine 10.03961529 181.0739242 C01536_C00082_C06420 HMDB00158_HMDB0000158 0 OUYCCCASQSFEME-QMMMGPOBSA-N
O-Acetylserine 8.643840832 147.053182 C00979 HMDB03011_HMDB0003011 0 VZXPDPZARILFQX-BYPYZUCNSA-N
N-Acetylglutamic acid 10.99760005 189.0637663 C00624 HMDB0001138_HMDB01138 0 RFMMMVDNIPUKGG-UHFFFAOYSA-N
N-Succinyl-L-glutamate 11.01840794 247.0692293 C05931 0 0 JCNBNOQGFSXOML-YFKPBYRVSA-N
Glutamic acid 11.30206663 147.0531744 C00217_C00025_C00302 HMDB0060475_HMDB0000148_HMDB00148_HMDB03339_HMDB0003339 0 WHUUTDBJXJRKMK-VKHMYHEASA-N
Dihydroclavaminic acid 7.503472943 200.0796817 C06659 0 0 BONQGFBLZGPXMG-PIYBLCFFSA-N
4-Coumaryl alcohol 3.438170136 150.0680355 C02646 HMDB0135644_HMDB0003654_HMDB03654 0 PTNLHDGQWUGONS-OWOJBTEDSA-N
Reticuline 6.469186168 329.1628679 C02105_C05178 HMDB03601_HMDB0003601 0 BHLYRWXGMIUIHG-HNNXBMFYSA-N
Clavulanate 6.034939575 199.0480718 C06662 HMDB0014904 0 HZZVJAQRINQKSD-PBFISZAISA-N
3-Isopropenyl-6-oxoheptanoate 3.436914582 184.1098872 C11419_C11405 0 LMFA01060180_LMFA01060179 NJOIWWRMLFSDTM-SECBINFHSA-M
Chelirubine 9.969515177 361.0942991 C06327 0 0 RNSBFHHWMMKJAM-UHFFFAOYSA-N
Xanthoxin 2.76952361 250.1568981 C13453 0 0 ZTALKMXOHWQNIA-TVBSHJCBSA-N
Ascorbate 11.99902714 176.0320342 C00072 HMDB00044 0 TYQCGQRIZGCHNB-CAMSLDKSSA-N
Glyceraldehyde 3-phosphate 12.2923298 169.998029 C00118_C00661 HMDB01112_HMDB0001112 0 LXJXRIRHZLFYRP-UHFFFAOYSA-N
6-Phosphogluconic acid 13.83512995 276.0246699 C00345 HMDB01316_HMDB0062800_HMDB0001316 0 BIRSGZKFKXLSJQ-UHFFFAOYSA-N
Uridine diphosphate glucuronic acid 14.21944743 580.0344771 C00167 HMDB00935_HMDB0000935 0 HDYANYHVCAPMJV-LXQIFKJMSA-N
"Glyceric acid 1,3-biphosphate" 16.36321454 265.9592305 C00236 HMDB01270_HMDB0001270_HMDB0062758 0 LJQLQCAXBUHEAZ-UHFFFAOYSA-N
Fucose 1-phosphate 11.41389664 244.0348313 C01099_C02985 HMDB01265_HMDB0001265 0 PTVXQARCLQPGIR-DHVFOXMCSA-N
3-Phosphoglyceric acid 13.01269592 185.9929158 C00197_C00597 HMDB0060180_HMDB0000807_HMDB00807 0 OSJPPGNTCRNQQC-UHFFFAOYSA-N
Phosphoenolpyruvic acid 13.37319004 167.9823573 C00074 HMDB0000263_HMDB00263 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N
Guanosine diphosphate mannose 13.69370738 605.0774431 C00096_C15925_C01581 HMDB01163_HMDB0001163_HMDB0062759 0 MVMSCBBUIHUTGJ-UHFFFAOYSA-N
trans-Aconitic acid 14.17478968 174.0163679 C02341_C00417 HMDB00958_HMDB0000958_HMDB00072 0 GTZCVFVGUGFEME-HNQUOIGGSA-N
2-Amino-4-methylenepentanedioic acid 10.85395626 159.0531478 C00651 HMDB0029433 0 RCCMXKJGURLWPB-UHFFFAOYSA-N
Deoxyribose 11.44605484 134.0578627 C01801 HMDB0003224_HMDB03224 0 PDWIQYODPROSQH-WISUUJSJSA-N
"3-carboxy-2,3-dihydroxypropanoate" 15.79229308 150.0163672 C00898_C00552 HMDB00956_HMDB0062642 0 FEWJPZIEWOKRBE-UHFFFAOYSA-N
Dihydroxyacetone phosphate 11.76399477 169.9980044 C00111 HMDB0001473_HMDB01473 0 GNGACRATGGDKBX-UHFFFAOYSA-N
Ribose 5-phosphate 11.94765498 230.0191519 C03736_C00117 HMDB01548_HMDB0001548 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N
Xylose 10.97177984 150.0527896 C02205_C00181_C01510_C02096 HMDB0000098_HMDB00098 0 SRBFZHDQGSBBOR-IOVATXLUSA-N
Glucuronic acid 11.52652783 194.0426178 C00191 HMDB03363_HMDB0000127_HMDB00127_HMDB0127846 0 AEMOLEFTQBMNLQ-UHFFFAOYSA-N
cis-Aconitic acid 13.78057497 174.01636 C00417 HMDB00072_HMDB0000072 0 GTZCVFVGUGFEME-IWQZZHSRSA-N
N-Acetyl-D-Glucosamine 6-Phosphate 11.17467082 301.0563827 C00357_C06376 HMDB01062_HMDB0002817_HMDB0001062_HMDB02817 0 BRGMHAYQAZFZDJ-PVFLNQBWSA-N
Deoxyribose 5-phosphate 10.67647425 214.0242513 C00673 HMDB0001031_HMDB01031 0 KKZFLSZAWCYPOC-VPENINKCSA-N
3-Propylmalate 11.30790486 176.0684319 C02123 0 LMFA01170064 LOLHYFQEDPGSHZ-AKGZTFGVSA-N
Glyceric acid 9.644075097 106.0265864 C00258 HMDB0006372_HMDB06372_HMDB0031818_HMDB00139_HMDB0000139 0 RBNPOMFGQQGHHO-UHFFFAOYSA-N
Fumaric acid 10.87257364 116.0109521 C00122 HMDB00134_HMDB0000134 0 VZCYOOQTPOCHFL-OWOJBTEDSA-N
Ribose 9.577147971 150.0527151 C00121_C16639 HMDB00283_HMDB0000283 0 PYMYPHUHKUWMLA-LMVFSUKVSA-N
Sedoheptulose 7-phosphate(2-) 12.30307994 290.0403699 C05382 HMDB0062754 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N
Glucosamine 6-phosphate 11.69404083 259.045694 C06377_C00352 HMDB0001254_HMDB01254 0 XHMJOUIAFHJHBW-UKFBFLRUSA-N
Diketogulonic acid 18.08726391 192.0270022 C04575_C04575 HMDB0062803_HMDB05971_HMDB0005971_HMDB06511_HMDB0006511 LMFA01060195 GJQWCDSAOUMKSE-SCQFTWEKSA-N
Pyruvic acid 6.922422939 88.01602658 C00022 HMDB0000243_HMDB00243 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N
Arabinonate 10.81860343 166.0477183 C05411_C00545_C00878_C01685_C05412_C00502 HMDB0000867_HMDB0060256_HMDB0000539_HMDB0060255_HMDB0059750_HMDB00539_HMDB00867 0 QXKAIJAYHKCRRA-BXXZVTAOSA-N
2-Dehydro-3-deoxy-D-glucarate 17.50891664 192.0270299 C03921 0 0 QUURPCHWPQNNGL-OKKQSCSOSA-N
3-Ethylmalate 10.18959919 162.0528123 C01989 0 0 JUCRENBZZQKFGK-UHFFFAOYSA-N
5-Dehydro-4-deoxy-D-glucarate 16.08068958 192.0270363 C00679 0 0 QUURPCHWPQNNGL-ZAFYKAAXSA-N
Citric acid 15.65267016 192.0270263 C00158 HMDB0000094_HMDB00094 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N
Fructose 6-phosphate 11.64362167 260.0297156 C00085 HMDB0000124_HMDB00124 0 GSXOAOHZAIYLCY-HSUXUTPPSA-N
2-Acetolactate 11.36122021 132.042255 C06010_C00900 HMDB06833_HMDB06855_HMDB0006855_HMDB0006833 LMFA01050460_LMFA01050472 NMDWGEGFJUBKLB-YFKPBYRVSA-N
Malic acid 12.79915971 134.0215254 C00149_C03668_C00497 HMDB0031518_HMDB0000156_HMDB0000744_HMDB00156 0 BJEPYKJPYRNKOW-UWTATZPHSA-N
3-ketothreonate 15.51200837 134.0215529 C03064 0 0 SCSGVVIUUUPOOJ-GSVOUGTGSA-N
UDP-glucose 12.41202662 566.0552297 C00029 HMDB0060079_HMDB00286_HMDB0062573 0 HSCJRCZFDFQWRP-JZMIEXBBSA-N
Erythronic acid 10.03959088 136.0372013 C01620 HMDB00613_HMDB0000613_HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-PWNYCUMCSA-N
"2,5-Dioxopentanoate" 11.15131238 130.0266214 C00433 HMDB0060365 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N
Malonic semialdehyde 9.692413923 88.0160532 C00222 HMDB11111_HMDB0011111 0 OAKURXIZZOAYBC-UHFFFAOYSA-N
Mannitol 1-phosphate 11.6186409 262.0453962 C02810_C00644_C01096 HMDB05831_HMDB0001530_HMDB01530_HMDB0005831 0 GACTWZZMVMUKNG-KVTDHHQDSA-N
Oxoglutaric acid 12.22876195 146.0215409 C00026 HMDB00208_HMDB0000208 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N
Galactose 12.99671398 180.0634048 C01381_C00984_C00738_C00124 HMDB00143_HMDB0000143_HMDB0033704_HMDB0062170 0 WQZGKKKJIJFFOK-UHFFFAOYSA-N
3-Dehydro-L-threonate 14.05967085 134.0215624 C03064 0 0 SCSGVVIUUUPOOJ-GSVOUGTGSA-N
"Gulono-1,4-lactone" 9.819850159 178.047759 C01115_C03107_C05410 0 0 SXZYCXMUPBBULW-VRUJNKQUSA-N
Uridine diphosphate-N-acetylglucosamine 11.45806081 607.0817985 C00203_C00043 HMDB00290_HMDB0000304_HMDB0062760_HMDB0000290 0 LFTYTUAZOPRMMI-UHFFFAOYSA-N
Fructose 10.34548603 180.0634076 C00095_C00795_C02336 HMDB00660_HMDB0125599_HMDB0000660 0 RFSUNEUAIZKAJO-UHFFFAOYSA-N
Mannitol 10.7459582 182.0790963 C00392_C01489 HMDB00765_HMDB0000765 0 FBPFZTCFMRRESA-KVTDHHQDSA-N
Succinic acid 11.33004935 118.0266853 C00042 HMDB0000254_HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N
Lactic acid 7.940612496 90.03173422 C00256_C00186 HMDB0000190_HMDB00190_HMDB01311_HMDB0144295_HMDB0001311 LMFA01050002 JVTAAEKCZFNVCJ-REOHCLBHSA-N
Galactonic acid 11.09874505 196.0583343 C15930_C00800_C00257_C00880_C00770_C00514 HMDB0000565_HMDB00565_HMDB00625_HMDB03290 0 RGHNJXZEOKUKBD-MGCNEYSASA-N
Pyrophosphate 14.08483337 177.9431671 C00013 HMDB0000250_HMDB00250 0 XPPKVPWEQAFLFU-UHFFFAOYSA-N
Galacto-2-heptulose 11.0230367 210.0740158 C02076_C08355_C08236 HMDB0029901_HMDB0029935_HMDB03219 0 HAIWUXASLYEWLM-UHFFFAOYSA-N
Formylglutathione 10.45400101 335.0787752 C01031 HMDB0001550_HMDB0062625_HMDB01550 0 FHXAGOICBFGEBF-UHFFFAOYSA-N
Hydrogen phosphate 11.18480691 97.97708962 C00009 HMDB02142_HMDB0002142_HMDB02105_HMDB0001429_HMDB0000973_HMDB0002105 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N
"11,12,13-TriHOME" 3.01261161 330.2408173 0 0 LMFA01050130_LMFA02000165 WWLVUQOGFYZQHT-JLHYYAGUSA-N
trans-Dodec-2-enoic acid 2.891797225 198.1619869 0 HMDB10729_HMDB0010729 LMFA01030788_LMFA01030037 PAWGRNGPMLVJQH-ZHACJKMWSA-N
Tetracosanoic acid 2.51702919 368.3654202 C08320 HMDB02003_HMDB0002003 LMFA01010024_LMFA01010051 QZZGJDVWLFXDLK-UHFFFAOYSA-N
N-Oleoylethanolamine 2.812968135 325.2981753 0 HMDB0002088_HMDB02088 LMFA08040015_LMFA08040048 BOWVQLFMWHZBEF-KTKRTIGZSA-N
Palmitoylethanolamide 2.887223915 299.2824462 C16512 HMDB0002100_HMDB02100 LMFA08040013_LMFA08040046_LMFA08040057 HXYVTAGFYLMHSO-UHFFFAOYSA-N
Behenic acid 2.572888184 340.3339907 C08281 HMDB0000944_HMDB00944 LMFA01010050_LMFA01010022 UKMSUNONTOPOIO-UHFFFAOYSA-N
2-Hydroxystearic acid 2.76878127 300.2665033 C03042_C03045 HMDB0062549 LMFA01050485_LMFA01050286_LMFA02000120_LMFA01050054_LMFA02000195 KIHBGTRZFAVZRV-UHFFFAOYSA-N
Docosahexaenoic acid 2.651398627 328.2403606 C06429 HMDB0062579_HMDB0002183_HMDB02183 LMFA01030762_LMFA01030185_LMFA01031176 GZJLLYHBALOKEX-HJNPUEAESA-N
Arachidic acid 2.603912512 312.302921 C06425 HMDB0002212_HMDB02212 LMFA01010049_LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N
Myristic acid 2.803647931 228.2089809 C06424 HMDB00806_HMDB0000806 LMFA01010044_LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N
Dodecanoic acid 2.844222217 200.1776522 C02679 HMDB00638_HMDB0000638 LMFA01010043_LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N
Arachidonic acid 2.651609717 304.2402927 C00219 HMDB01043_HMDB0001043_HMDB0060102 LMFA01030001_LMFA01030003 YZXBAPSDXZZRGB-DOFZRALJSA-N
Heptadecanoic acid 2.699001408 270.2559218 0 HMDB0002259_HMDB02259 LMFA01010048_LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N
Linoleic acid 2.598276382 280.2403111 C01595 HMDB06270_HMDB00673_HMDB0000673 LMFA01030120_LMFA01030123_LMFA01030809 OYHQOLUKZRVURQ-HZJYTTRNSA-N
Stearic acid 2.676815255 284.2715777 C01530 HMDB0000827_HMDB00827 LMFA01010018_LMFA01010047 QIQXTHQIDYTFRH-UHFFFAOYSA-N
PC(31:1) 4.963473842 717.531233 C00157 HMDB08000_HMDB0008000_HMDB07936_HMDB0007936 LMGP01011596_LMGP01010535_LMGP01011756_LMGP01011437_LMGP01011464_LMGP01011347_LMGP01011477_LMGP01010008_LMGP01011523_LMGP01011367_LMGP01011386_LMGP01010002_LMGP01011328_LMGP01010536 JLKJDPHPYLQTAM-PLOGQBHYSA-N
6''-O-Malonylwistin 6.173410589 546.1365548 0 HMDB0039083 LMPK12050099 HOWDEROVXAADRI-UHFFFAOYSA-N
MG(14:1) 3.082254865 300.2300399 0 HMDB11531_HMDB0011531_HMDB11562_HMDB0011562 0 UETKPVCPWANBPE-WAYWQWQTSA-N
LysoPA(16:0) 5.976630885 410.243465 C00416_C04036 HMDB0007849_HMDB0007853_HMDB07849_HMDB07853 LMGP10050006_LMGP10050042_LMGP10050041 YNDYKPRNFWPPFU-UHFFFAOYSA-N
CDP-N-dimethylethanolamine 11.35535995 474.0916468 0 0 0 FOYCPAILIPEVBT-UHFFFAOYSA-N
iodovulone I 7.946605784 472.1103824 0 0 LMFA03120014 WBVIHDHLOOPYQN-DJKWDOPVSA-N
LysoPI(17:0) 5.958436635 586.3119384 0 0 LMGP06050029 KNQQEDTUCAXLKN-YKQQWIMLSA-N
Oleoyl-CoA 6.076230799 515.6804728 C00510 HMDB01322_HMDB0001322_HMDB0062512 LMFA07050055 XDUHQPOXLUAVEE-HLIBWQMFSA-N
LysoPE(18:3) 3.182194163 475.2701429 0 HMDB0011508_HMDB11509_HMDB11508_HMDB0011509_HMDB0011478_HMDB11479_HMDB11478_HMDB0011479 LMGP02050042_LMGP02050017_LMGP02050029_LMGP02050043 QYXNIRQICOBIAE-CSLWLMPESA-N
lesquerolate 2.7318341 326.2822061 0 0 LMFA01050256_LMFA01050117_LMFA01050257 OONXYOAWMIVMCI-KAMYIIQDSA-N
Chaetoglobosin A 6.17449 528.2627787 0 0 LMPK11000003 OUMWCYMRLMEZJH-VOXRAUTJSA-N
Tetranor-PGF1alpha 2.976331933 300.1936787 0 0 LMFA03010213 NPXVWXIFJJRRLX-BFBQWKKPSA-N
"2-trans,6-trans-Farnesal" 2.914790948 220.1827105 C03461 HMDB0060356 LMPR0103010007_LMPR0103010012 YHRUHBBTQZKMEX-YFVJMOTDSA-N
cyclopentanehexanoic acid 2.833475685 268.2039017 0 0 LMFA02010015_LMFA02010014 MTWJEFNRVOYKJI-UHFFFAOYSA-N
PI(16:1) 5.959918365 570.2805635 0 0 LMGP06050009 VPFGUPHJCAHVJV-IESOKFLNSA-N
TG(49:6) 10.32074575 808.6574605 0 HMDB0043188_HMDB0047766_HMDB0043720 LMGL03013729_LMGL03014212_LMGL03014728_LMGL03014324_LMGL03012734_LMGL03013949_LMGL03014729_LMGL03013701_LMGL03013828_LMGL03014708_LMGL03012735_LMGL03013320_LMGL03013966_LMGL03014617_LMGL03013294_LMGL03013410_LMGL03013431_LMGL03014591_LMGL03015390 FTJWNHUETRYCAW-WWGUSDKKSA-N
5-methyl-tetradecanedioic acid 3.38655902 272.1988156 0 0 LMFA01170020 TVZISBAEBOPHEZ-UHFFFAOYSA-N
LysoPA(18:1) 3.008584175 436.2590769 C00416 HMDB07851_HMDB07855_HMDB0007855_HMDB0007851 LMGP10050008_LMGP10050014_LMGP10050045 WRGQSWVCFNIUNZ-KTKRTIGZSA-N
5beta-Cyprinolsulfate 5.602846527 532.3065483 C05468 HMDB06888 LMST05020004 KAOLEMQCYWHOJQ-YCCSZJEMSA-N
"3a,7a-Dihydroxycholanoic acid" 3.251936107 392.2926627 C02528_C07880_C17664 HMDB00514_HMDB00518_HMDB0000384_HMDB0000514_HMDB0000518_HMDB00946_HMDB00384 LMST04010038_LMST04010032_LMST04010039_LMST04010036_LMST04010037 RUDATBOHQWOJDD-BSWAIDMHSA-N
PA(33:1) 2.444814987 660.473763 0 HMDB0114923_HMDB0114898 LMGP10010454_LMGP10010206_LMGP10010527_LMGP10010081_LMGP10010252_LMGP10010480_LMGP10010170_LMGP10010099_LMGP10010909_LMGP10010323_LMGP10010143_LMGP10010309_LMGP10010228_LMGP10010123 NKHIVFXDPYZIBK-RZCWWDNZSA-N
Nervonic acid 2.580663775 366.3497305 C08323 HMDB02368_HMDB0002368 LMFA01030092 GWHCXVQVJPWHRF-KTKRTIGZSA-N
PA(38:6) 2.332311694 720.4744091 0 HMDB0115203_HMDB0115569_HMDB0115152_HMDB0115379_HMDB0114936_HMDB0115127_HMDB0115570_HMDB0114987_HMDB0114961_HMDB0115128_HMDB0115179_HMDB0114869_HMDB0114868_HMDB0114962_HMDB0115204_HMDB0115523_HMDB0115542_HMDB0114911_HMDB0115404_HMDB0115014_HMDB0114849_HMDB0115525_HMDB0115353_HMDB0115526 LMGP10010601_LMGP10010602_LMGP10010630_LMGP10010444_LMGP10010878_LMGP10010572_LMGP10010856_LMGP10010875_LMGP10010414_LMGP10010038_LMGP10010386_LMGP10010845 XGGSYGDAYDABQJ-UVIMULPNSA-N
N-Lignoceroylsphingosine 3.823217519 649.6380452 C00195 HMDB00831_HMDB0004956_HMDB0000831_HMDB04956 LMSP02010012 ZJVVOYPTFQEGPH-AUTSUKAISA-N
2-Hydroxymyristic acid 2.83477015 244.2038677 C13790 HMDB02261_HMDB0002261 LMFA01050484_LMFA01050001 JYZJYKOZGGEXSX-UHFFFAOYSA-N
hydroxylauric acid 3.01517014 216.1725188 0 0 LMFA01050362_LMFA01050361_LMFA01050363_LMFA01050036_LMFA01050038_LMFA01050364 YDZIJQXINJLRLL-UHFFFAOYSA-N
Flavaprin 10.22455495 502.1833878 0 0 LMPK12140229 BMYUIXRQCPBGKG-SKSDNVLZSA-N
3-Oxotetradecanoic acid 2.852020815 242.188247 0 HMDB10730_HMDB0010730 LMFA01060099 XLKOZYOVXNPWGT-UHFFFAOYSA-N
LysoPC(20:3) 2.699171761 545.3484564 C04230 HMDB0010393_HMDB10394_HMDB10393_HMDB0010394 LMGP01050139_LMGP01050133 YHGXYYIGHBPDMX-BUTFDPNWSA-N
"3,7-Dimethyl-decadien-1,10-dioic acid" 3.252683343 226.1205281 0 0 LMFA01170130 DCSNNHVJJADJBX-JKHSSWLHSA-N
2-Hydroxydecanoate 3.135055584 188.1412482 0 HMDB0094656 LMFA01050244_LMFA01050029 GHPVDCPCKSNJDR-UHFFFAOYSA-N
LysoPS(16:0) 5.976591695 497.2754557 0 0 LMGP03050002 XIVOBOJQPNEUSC-UXHICEINSA-N
Sphingosine 1-phosphate 6.043502502 379.2487579 C06124 HMDB0000277_HMDB00277 LMSP01050001 DUYSYHSSBDVJSM-KRWOKUGFSA-N
"(S,E)-Zearalenone" 5.910734728 318.14681 C09981 HMDB0031752 LMPK04000016 MBMQEIFVQACCCH-CLTKARDFSA-N
PI(20:5) 5.931941706 618.280611 0 0 LMGP06050026 NAVULVNLGJVPQU-DFBNLFNOSA-N
3-Oxododecanoic acid 2.988400703 214.1569378 C02367 HMDB10727_HMDB0010727 LMFA01060091 DZHSPYMHDVROSM-UHFFFAOYSA-N
"Gossypetin 7,4'-dimethyl ether 8-acetate" 10.28952494 388.0787324 0 0 LMPK12113348_LMPK12112533_LMPK12113257 IPBWNGKZMSLFJO-UHFFFAOYSA-N
Euchrenone b3 2.17029651 462.1672506 0 0 LMPK12050325 AOFNFHUUIWLAAW-UHFFFAOYSA-N
PA(34:1) 6.015762884 674.4889689 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
PI(18:3) 5.951468353 594.2806251 0 0 LMGP06050016_LMGP06050028 LLHYFNVRZDNGJG-CPGAUMDZSA-N
PA(32:1) 2.420300802 646.4577219 0 HMDB0114855_HMDB0114921_HMDB0114874_HMDB0114896 LMGP10010167_LMGP10010141_LMGP10010250_LMGP10010307_LMGP10010911_LMGP10010479_LMGP10010117_LMGP10010205_LMGP10010882_LMGP10010226_LMGP10010019_LMGP10010057_LMGP10010526_LMGP10010080 OSEOGVIBNQVKPZ-ALMVXPMNSA-N
PE(P-36:3) 2.692342849 725.5358224 C00350 HMDB0009378_HMDB09117_HMDB09345_HMDB0011350_HMDB0009148_HMDB11442_HMDB11350_HMDB11378_HMDB09116_HMDB0011409_HMDB0009181_HMDB11409_HMDB09378_HMDB09148_HMDB0011351_HMDB09181_HMDB0009116_HMDB11351_HMDB0011377_HMDB0009345_HMDB0011378_HMDB11377_HMDB0011442_HMDB0009117 LMGP02030047_LMGP02030027_LMGP02030048 PCRXUPNJCXVABN-MFTBTGPPSA-N
trans-Tetra-dec-2-enoic acid 2.789019447 226.1933066 0 HMDB0010732_HMDB10732 LMFA01030047 IBYFOBGPNPINBU-OUKQBFOZSA-N
Neodulin 11.37969493 308.0681441 0 0 LMPK12070037 VZDPNKZCXYBWLM-UHFFFAOYSA-N
LysoPE(18:2) 3.20116834 477.2856569 0 HMDB11477_HMDB11507_HMDB0011477_HMDB0011507 LMGP02050011_LMGP02050041 DBHKHNGBVGWQJE-USWSLJGRSA-N
"3,7-Dimethyl-8,11-dioxo-dodecatrienal" 2.734712474 251.1522026 0 0 LMFA06000156 PQXIJIXNDRFJBT-WWUHPALESA-N
Dodecanedioic acid 6.322727818 230.1517843 C02678 HMDB0000623_HMDB00623 LMFA01170009 TVIDDXQYHWJXFK-UHFFFAOYSA-N
PS(O-36:2) 2.984069163 790.582779 0 0 LMGP03020028_LMGP03020013 BUDOPGQIGPTIKK-JYANRWDTSA-N
PG(33:2) 2.5137883 732.4946231 0 0 LMGP04010195_LMGP04010344_LMGP04010209_LMGP04010255_LMGP04010284_LMGP04010173_LMGP04010559_LMGP04010126_LMGP04010483_LMGP04010326_LMGP04010914_LMGP04010084 RXDPMCKQCCBDSO-MQBWKQMVSA-N
PG(17:0) 2.72144666 498.2960487 0 0 LMGP04050033 WVMGNTLVBBZPKS-FCHUYYIVSA-N
LysoPI(20:3) 2.934639982 622.312417 0 0 LMGP06050021 LBUGPTQSMSJVAG-HHLOBWNLSA-N
PG(37:5) 2.4287883 782.5111003 0 0 LMGP04010599_LMGP04010242_LMGP04010628_LMGP04010190_LMGP04010656_LMGP04010792_LMGP04010270_LMGP04010299_LMGP04010443_LMGP04010496 DJAUZMUFOTYMMI-QTSSGCEISA-N
FA (23:1) 2.560177498 352.3340765 0 0 LMFA01030091 YGTSVJQQDISEHZ-UHFFFAOYSA-N
Undecanedioic acid 7.045363235 216.136099 0 HMDB0000888_HMDB00888 LMFA01170007 LWBHHRRTOZQPDM-UHFFFAOYSA-N
Cer(d40:1) 2.774785029 621.6067371 0 HMDB11766_HMDB0011766 0 AOHMXFJFQLUIJL-RDUWXOKWSA-N
Methyl jasmonate 2.947590987 224.1412679 C11512 HMDB0036583 LMFA02020010 GEWDNTWNSAZUDX-WQMVXFAESA-N
"2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3" 2.510219167 462.3711291 0 0 LMST03020627 OETBDAZRINTQAP-LIGXWKRTSA-N
PE(P-36:4) 5.756406631 723.5205997 C00350 HMDB11444_HMDB09214_HMDB09444_HMDB09182_HMDB11353_HMDB0011379_HMDB0009214_HMDB0011352_HMDB11352_HMDB0011443_HMDB0009150_HMDB0009182_HMDB09411_HMDB0011444_HMDB11443_HMDB0011353_HMDB0009183_HMDB0009149_HMDB11410_HMDB0011410_HMDB11411_HMDB0009411_HMDB11379_HMDB0011411_HMDB09150_HMDB09149_HMDB09183_HMDB0009444 LMGP02030049_LMGP02030093 SPQOYUSSQMRMLS-FWMGDSTOSA-N
Cer(d36:1) 3.284339193 565.5437936 0 HMDB11763_HMDB11762_HMDB0011762_HMDB0011763 LMSP02020015 MJQIARGPQMNBGT-WWUCIAQXSA-N
2-hydroxynonanoic acid 3.415355566 174.1255511 0 0 LMFA01050024_LMFA01050456 BTJFTHOOADNOOS-UHFFFAOYSA-N
LysoPS(20:5) 2.959050013 543.2598954 0 0 LMGP03050027 GXWJRGLFYSTLKU-AQFYTDKMSA-N
PE(P-38:5) 5.832974218 749.5348432 C00350 HMDB0011418_HMDB09447_HMDB0011452_HMDB0011387_HMDB11452_HMDB09642_HMDB0009413_HMDB0009675_HMDB0011419_HMDB11359_HMDB09414_HMDB0009447_HMDB09478_HMDB0009642_HMDB0009446_HMDB0011451_HMDB11419_HMDB09446_HMDB0011359_HMDB09675_HMDB11360_HMDB0011360_HMDB11418_HMDB09413_HMDB0009478_HMDB11387_HMDB11451_HMDB0009414 LMGP02030056 MTEZLYGNEKAVRT-JALPNNRCSA-N
Tricosanoic acid 2.526198336 354.3496704 0 HMDB0001160_HMDB01160 LMFA01010023 XEZVDURJDFGERA-UHFFFAOYSA-N
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 3.424731943 240.0998039 0 HMDB0061112 LMFA01150004 WMCQWXZMVIETAO-UHFFFAOYSA-N
LysoPG(18:2) 2.762491671 508.2802771 0 0 LMGP04050014 VEEHTGYBVMTAAF-RFFZIGDUSA-N
PS(18:3) 2.995611712 519.259879 0 0 LMGP03050017_LMGP03050029 NBUUZDKWUDLKIB-QYDRLJNVSA-N
PI(34:1) 5.682516658 836.5413953 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
PE(34:3) 6.45322497 713.4998512 C00350 HMDB0008868_HMDB08930_HMDB09316_HMDB08836_HMDB0009349_HMDB0008961_HMDB0008836_HMDB0009121_HMDB0009284_HMDB08868_HMDB09121_HMDB0008929_HMDB08837_HMDB08929_HMDB0009089_HMDB09349_HMDB09089_HMDB09154_HMDB09284_HMDB08961_HMDB0008930_HMDB0009154_HMDB0009316_HMDB0008837 LMGP02010442_LMGP02010417_LMGP02010570_LMGP02010685_LMGP02011219_LMGP02011224_LMGP02010904_LMGP02010600_LMGP02010874_LMGP02010659_LMGP02010041_LMGP02010047 MJCBUQNQSMWXOI-NRNMZNASSA-N
FA dioxo(10:0) 3.443875006 200.1048523 0 0 LMFA01060079 AEVOBXGBFZDZTC-UHFFFAOYSA-N
Cer(d33:1) 2.536828346 523.4966448 0 0 LMSP02010015 QBFXCLDNTKBAPQ-STSAHMJASA-N
PG(35:3) 2.457008362 758.5107975 0 0 LMGP04010235_LMGP04010404_LMGP04010182_LMGP04010260_LMGP04010593_LMGP04010374_LMGP04010234_LMGP04010153_LMGP04010563_LMGP04010289_LMGP04010329_LMGP04010348 KRGBDQLFUKCQPF-KMPZTKSBSA-N
Adrenic acid 2.636335511 332.2716978 C16527 HMDB0062580_HMDB02226_HMDB0002226 LMFA04000050_LMFA01030178 TWSWSIQAPQLDBP-DOFZRALJSA-N
PI(38:4) 3.374805845 886.557881 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
LysoPE(20:4) 3.119595833 501.285741 0 HMDB11517_HMDB0011488_HMDB11518_HMDB11487_HMDB0011517_HMDB0011518_HMDB0011487_HMDB11488 LMGP02050051_LMGP02050052_LMGP02050067_LMGP02050009 YWOCITMXHHTBAW-XSQXPFHXSA-N
PE(30:4) 6.003111674 655.4206612 0 0 LMGP02010738_LMGP02010369 RSYARUVIVSLYPS-JUISVHGMSA-N
2-Hydroxyhexadecanoic acid 2.811141692 272.2352174 0 HMDB0031057 LMFA01050423_LMFA01050422_LMFA01050047 JGHSBPIZNUXPLA-OAHLLOKOSA-N
PE(38:3) 2.765689131 769.5622178 C00350 HMDB0009551_HMDB09290_HMDB09001_HMDB0009098_HMDB09354_HMDB0009163_HMDB09002_HMDB08975_HMDB0009258_HMDB09258_HMDB0009227_HMDB09226_HMDB09227_HMDB0009066_HMDB09066_HMDB09551_HMDB0009226_HMDB09130_HMDB0009033_HMDB0009130_HMDB09098_HMDB0008975_HMDB09289_HMDB0009002_HMDB0009290_HMDB0009321_HMDB09033_HMDB09321_HMDB0009289_HMDB0009001_HMDB0009354_HMDB09163 LMGP02010913_LMGP02010698_LMGP02010670_LMGP02010854_LMGP02010537_LMGP02011078_LMGP02010883_LMGP02010831_LMGP02010726_LMGP02010832_LMGP02010647_LMGP02011202 VFSMZSWKKPWQQW-SGLNQUQJSA-N
"N,N-Dimethylsphingosine" 2.830999999 327.3138551 C13914 HMDB13645_HMDB0013645 LMSP01070001 YRXOQXUDKDCXME-YIVRLKKSSA-N
Cer(d41:2) 2.692655004 633.6063824 0 0 LMSP02010030 ZMECGTOWDUDJOX-YOFLLLADSA-N
Undecanoic acid 2.924184714 186.1619437 C17715 HMDB0000947_HMDB00947 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N
PG(34:3) 3.096810023 744.4947405 0 HMDB0010576_HMDB0010675_HMDB10646_HMDB10576_HMDB10590_HMDB0010660_HMDB10577_HMDB0010590_HMDB0010577_HMDB10660_HMDB10675_HMDB0010646 LMGP04010901_LMGP04010287_LMGP04010104_LMGP04010561_LMGP04010955_LMGP04010591_LMGP04010372_LMGP04010129_LMGP04010973_LMGP04010906_LMGP04010257_LMGP04010346 MVHBCRUZHMRQHX-UIWSMAGISA-N
LysoPG(18:1) 3.258172468 527.3225246 0 0 LMGP04050006 FQQQKGAFQIIGLQ-SNZQZGEVSA-N
Chenodeoxyglycocholate 3.281866646 449.3142018 C05462 HMDB06898 LMST05030003 GHCZAUBVMUEKKP-DEZIUZKFSA-N
TG(36:0) 3.415020002 638.548593 C00422 HMDB0011188_HMDB11188 LMGL03012618 VMPHSYLJUKZBJJ-UHFFFAOYSA-N
2-Hydroxyundecanoate 2.966135428 202.1568898 0 HMDB0059736 LMFA01050034 MNRBGFKCVTVNBA-UHFFFAOYSA-N
FA (19:1) 2.676940293 296.2715403 0 0 LMFA01030083 INKQLYSQWHBEGS-ISLYRVAYSA-N
PI(18:2) 2.996239166 596.2964622 0 0 LMGP06050010 SAHCQBPGXQFTRA-VJGPZIHTSA-N
PE(36:5) 5.318915024 737.4999086 C00350 HMDB0009095_HMDB0009613_HMDB0008846_HMDB0009094_HMDB09095_HMDB09646_HMDB09126_HMDB0009419_HMDB08939_HMDB0008845_HMDB09191_HMDB08970_HMDB0009451_HMDB0009191_HMDB0008970_HMDB0009030_HMDB0009581_HMDB0009159_HMDB08846_HMDB09063_HMDB09581_HMDB08877_HMDB09094_HMDB08845_HMDB09030_HMDB0009646_HMDB09386_HMDB09613_HMDB0009386_HMDB0008939_HMDB08971_HMDB09159_HMDB0008971_HMDB0009063_HMDB09451_HMDB0009126_HMDB09190_HMDB0008877_HMDB09419_HMDB0009190 LMGP02010664_LMGP02010939_LMGP02010450_LMGP02011221_LMGP02010644_LMGP02011105_LMGP02011217_LMGP02010721_LMGP02010692_LMGP02010750_LMGP02010968_LMGP02010665 WPOPBYPPPATGDY-UQGWHFHQSA-N
Eicosenoic acid 2.633672237 310.2872936 C16526 HMDB02231_HMDB0034296_HMDB0002231_HMDB0062436 LMFA01031118_LMFA01031103_LMFA01030372_LMFA01031093_LMFA01030370_LMFA01030369_LMFA01031098_LMFA01030085_LMFA01030084_LMFA01030087 SGKRVEFZHKULNA-KHPPLWFESA-N
1-Stearoylglycerophosphoserine 2.934572525 525.3071121 0 HMDB0061698 LMGP03050006 ZPDQFUYPBVXUKS-UHFFFAOYSA-N
Tuberculostearic acid 2.666016632 298.2872177 C16794 HMDB04085_HMDB0004085 LMFA01020269_LMFA01020015_LMFA01020396 BEOUGZFCUMNGOU-UHFFFAOYSA-N
PS(P-34:0) 6.248469187 764.5683705 0 0 LMGP03030034_LMGP03030058_LMGP03030012 OHPHIZCKAAJKOG-PBSRCHRYSA-N
2-Methylhexanoic acid 3.344090992 130.0993666 0 HMDB0031594 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N
FA oxo(7:0) 6.019652006 144.0786096 0 0 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N
Alpha-Ketooctanoic acid 5.997447904 158.0942615 0 HMDB0013211_HMDB13211 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N
Acetoacetic acid 10.75999925 102.0316756 C00164 HMDB00060_HMDB0000060 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N
LysoPS(20:4) 2.944675865 545.275618 0 0 LMGP03050007 XHWSRRGLFMDBOB-RRJHOXOUSA-N
4-hydroxy-tridecanoic acid 3.932443757 230.1881806 0 0 LMFA01050041 XGRUVWYMXLQICK-UHFFFAOYSA-N
1-Palmitoylglycerophosphoinositol 5.959959183 572.2962716 0 HMDB0061695_HMDB0062714 LMGP06050002_LMGP02060006 UOXRPRZMAROFPH-OAOCPRPWSA-N
Botrydial 2.849914572 310.177957 C09622 0 LMPR0103640001 SJFIYVCSGNWVPJ-GKKOWQTJSA-N
1-Arachidonoylglycerophosphoinositol 2.975041644 620.2965484 0 HMDB0061690_HMDB0062722 LMGP06050006 LXUGKKVCSTYZFK-PYBHTQBMSA-N
PG(40:10) 6.024435755 814.4793828 0 0 LMGP04010832_LMGP04010671_LMGP04010455 BMKGVIWEXORLPR-NHCONJQASA-N
PC(31:3) 5.640445478 713.4998583 0 0 LMGP01011350_LMGP01011672_LMGP01011554_LMGP01011349_LMGP01011388_LMGP01011641 MRYKVEPNJHWSQC-HCZPJJGMSA-N
PG(35:1) 2.485290479 762.542223 0 0 LMGP04010313_LMGP04010151_LMGP04010726_LMGP04010180_LMGP04010196_LMGP04010893_LMGP04010677_LMGP04010532_LMGP04010486_LMGP04010513_LMGP04010327_LMGP04010214_LMGP04010258_LMGP04010133_LMGP04010458_LMGP04010989_LMGP04010089 NIORGITWJYXLNF-VIGWCXIXSA-N
PG(33:1) 2.466833318 734.5101536 0 0 LMGP04010254_LMGP04010529_LMGP04010172_LMGP04010145_LMGP04010125_LMGP04010311_LMGP04010230_LMGP04010908_LMGP04010456_LMGP04010990_LMGP04010101_LMGP04010083_LMGP04010208_LMGP04010482_LMGP04010325 YBMBGCRCYPZPRW-NYMVISBMSA-N
Tridecanoic acid 2.823200003 214.1932787 C17076_C13795 HMDB0000910_HMDB00910 LMFA01010013 SZHOJFHSIKHZHA-UHFFFAOYSA-N
2-Ethylhexanoic acid 3.19026876 144.1149925 0 HMDB0031230_HMDB0062546 LMFA01020087 OBETXYAYXDNJHR-UHFFFAOYSA-N
FA methyl(16:1) 2.680673599 268.2402609 0 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N
PG(35:2) 2.403267476 760.5267427 0 0 LMGP04010533_LMGP04010487_LMGP04010215_LMGP04010259_LMGP04010181_LMGP04010347_LMGP04010288_LMGP04010328_LMGP04010562_LMGP04010152_LMGP04010314_LMGP04010233_LMGP04010757_LMGP04010090 DWIAHTSGFGBNNY-VNEGZISYSA-N
Capric acid 2.978818766 172.1463179 C01571 HMDB0000511_HMDB00511 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N
PC(33:2) 4.684385526 743.5470229 C00157 HMDB0007940_HMDB0008132_HMDB08132_HMDB07940 LMGP01011443_LMGP01011528_LMGP01011557_LMGP01011599_LMGP01011836_LMGP01011396_LMGP01011481_LMGP01010543_LMGP01011618_LMGP01011465_LMGP01011354_LMGP01011759 QHOURZDLKBFDGQ-ZSIBMOKUSA-N
"8,13-Abietadien-18-oic acid" 2.678661601 302.2246454 C11889_C06087_C12077 HMDB0038172 LMPR0104050004_LMPR0104050012_LMPR0104050001_LMPR0104050000 MLBYBBUZURKHAW-UHFFFAOYSA-N
PI(36:2) 3.249009171 862.5577051 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
9-Oxo-nonanoic acid 3.4229368 172.109926 C16322 HMDB0094711 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N
PS(40:6) 2.987665885 835.5370607 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
"11,14,17-Eicosatrienoic acid" 2.621082634 306.255959 C16522 HMDB0060039 LMFA01030378 AHANXAKGNAKFSK-PDBXOOCHSA-N
2-chloro-2-iodoacetamide 19.10928463 235.9210191 0 0 LMFA01090147 UWWIMPAKBITDPS-UHFFFAOYSA-N
PS(O-42:2) 3.36360362 874.6780198 0 0 LMGP03020067 KVANMPGZGLCEPU-QNWDUFECSA-N
PS(P-42:1) 3.023553611 874.678029 0 0 LMGP03030083 UQWBPJNTCWMZPO-CHHJLTLFSA-N
LysoPG(16:0) 2.764842504 484.2802414 0 0 LMGP04050008 BVJSKAUUFXBDOB-LEWJYISDSA-N
Palmitoleic acid 2.715548621 254.2246474 C08362 HMDB12328_HMDB0003229_HMDB03229 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N
PS(O-34:1) 3.629862506 764.5684588 0 0 LMGP03020072_LMGP03020092_LMGP03020044 MZYKHQWERRQINC-MDHPHXKSSA-N
Docosapentaenoic acid (22n-3) 2.661720276 330.255987 C16513 HMDB0006528_HMDB06528 LMFA04000044 YUFFSWGQGVEMMI-JLNKQSITSA-N
Alpha-Linolenic acid 2.605334049 278.2246135 C06427 HMDB01388_HMDB0001388_HMDB0030964 LMFA01030152_LMFA01030353 DTOSIQBPPRVQHS-UHFFFAOYSA-N
1-Stearoylglycerophosphoinositol 5.937915853 600.3278208 0 HMDB0062777_HMDB0061696_HMDB0240261 LMGP06050004 MXAFDFDAIFZFET-HULSJBAWSA-N
Sarcinic acid 2.752897941 242.224616 C16665 0 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N
LacCer(d32:1) 3.695488385 850.6134131 0 0 LMSP0501AB12 JUDDTKPKWSMGFS-AMUXPZMCSA-N
PS(36:2) 3.637914497 787.5368731 0 HMDB0112761_HMDB12380_HMDB0012390_HMDB0112288_HMDB0112570_HMDB0112291_HMDB0112737_HMDB12400_HMDB0112314_HMDB0012400_HMDB0112302_HMDB0012380_HMDB12390_HMDB0112544_HMDB0112346_HMDB0112272_HMDB0112290 LMGP03010489_LMGP03010265_LMGP03010135_LMGP03010564_LMGP03010107_LMGP03010217_LMGP03010030_LMGP03010535_LMGP03010031_LMGP03010758_LMGP03010197_LMGP03010294_LMGP03010461_LMGP03010876_LMGP03010728 WUYWGUMWHYNCES-OAWFJHOXSA-N
1-Stearoylglycerophosphoglycerol 2.673545837 512.3115817 0 HMDB0061697 LMGP04050009 HFJVKBVEKQHVTO-UHFFFAOYSA-N
PG(34:2) 3.016743329 746.5103973 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
Cholic acid 6.018374939 408.2875944 C00695 HMDB00619_HMDB0000619_HMDB0000505 LMST04010001 BHQCQFFYRZLCQQ-OELDTZBJSA-N
CDP-Ethanolamine 12.19088582 446.0604563 C00570 HMDB0001564_HMDB01564 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N
1-Oleoylglycerophosphoserine 2.946779175 523.2911941 0 HMDB0061694 LMGP03050001 JZWNYZVVZXZRRH-UHFFFAOYSA-N
FA methyl(8:0) 3.073465983 158.1307 0 0 LMFA01020270_LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N
Lactosylceramide (d18:1/12:0) 3.331778253 822.5819776 C01290 HMDB0004866_HMDB04866 0 KNWHKVBHCLQVFX-QXWNENIHSA-N
Phosphodimethylethanolamine 11.21639155 169.0504513 C13482 HMDB0060244 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N
2-hydroxytridecanoate 2.875929175 230.1882305 0 0 LMFA01050040 KCEUZVYQPROALO-UHFFFAOYSA-N
Glycerol 3-phosphate 11.43965164 172.0137349 C00623_C00093 HMDB0000126_HMDB00126 0 AWUCVROLDVIAJX-GSVOUGTGSA-N
2-C-Methyl-D-erythritol 4-phosphate 11.08706736 216.040142 C11434 0 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N
Reduced coenzyme F420 11.40877141 775.1937207 C01080 0 0 IXPYGZIWHPPILV-FCBJMSFKSA-N
"2,6-Dihydroxy-N-methylmyosmine" 6.314167447 192.0898991 C16151 0 0 HYVACOFBTBHJLM-UHFFFAOYSA-N
Pantetheine 4'-phosphate 7.835365804 358.0962101 C01134 HMDB0001416_HMDB01416 0 JDMUPRLRUUMCTL-UHFFFAOYSA-N
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 11.30990969 217.0585826 C04690 0 0 BHXUWJPOOLFBAP-DJWKRKHSSA-N
4-Pyridoxic acid 6.653625001 183.0530872 C00847 HMDB0000017_HMDB00017 0 HXACOUQIXZGNBF-UHFFFAOYSA-N
"3-Hydroxy-2-methylpyridine-4,5-dicarboxylate" 11.24370342 197.0324309 C04604 HMDB0006955_HMDB06955 0 LVJJEIJOKPHQOU-UHFFFAOYSA-N
"2,3,6-Trihydroxypyridine" 11.39141447 127.0269629 C03458 0 0 YXJHZIOEJRCYHK-UHFFFAOYSA-N
4-Hydroxybenzoic acid 5.996833971 138.0316857 C00156 HMDB0000500_HMDB00500 0 FJKROLUGYXJWQN-UHFFFAOYSA-N
cis-(homo)3aconitate 7.876627053 216.063392 0 0 0 NGULBISQWGMRGK-UHFFFAOYSA-N
Maleic acid homopolymer 10.40105426 144.0421958 C00922 HMDB0036232 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N
Trigonelline 3.459455575 137.0476414 C01004 HMDB0000875 0 WWNNZCOKKKDOPX-UHFFFAOYSA-N
13-cis-Retinal 2.505654984 284.2141006 C00376_C16681_C02110 HMDB06218_HMDB0006220_HMDB02152_HMDB0006218_HMDB0001358_HMDB13117_HMDB0013117_HMDB0002152_HMDB01358_HMDB06220 LMPR01090003_LMPR01090035_LMPR01090018_LMPR01090002_LMPR01090017_LMPR01090010_LMPR01090036_LMPR01090008 NCYCYZXNIZJOKI-HWCYFHEPSA-N
4-Amino-4-deoxychorismate 9.533253015 225.0637627 C11355 0 0 OIUJHGOLFKDBSU-HTQZYQBOSA-N
Vitamin A 2.546534055 286.2296927 C00473_C00899_C16682_C19962 HMDB06217_HMDB0006217_HMDB0000305_HMDB06216_HMDB00305_HMDB06221_HMDB0006221_HMDB0006216 LMPR01090009_LMPR01090005_LMPR01090011_LMPR01090001 FPIPGXGPPPQFEQ-IOUUIBBYSA-N
8-Amino-7-oxononanoate 6.029295116 187.1208278 C01092 0 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N
4'-Phosphopantothenate 11.45350395 299.0770781 C03492 HMDB0062700_HMDB01016_HMDB0001016 0 XHFVGHPGDLDEQO-UHFFFAOYSA-N
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate 11.40917804 417.0339389 C11038 0 0 RQKDPSTWKKMBPM-XLPZGREQSA-N
Ureidosuccinic acid 12.91409365 176.0433139 C00438 HMDB0000828_HMDB00828 0 HLKXYZVTANABHZ-REOHCLBHSA-N
Uridine triphosphate 14.1769224 483.9686901 C00075 HMDB0000285_HMDB00285 0 PGAVKCOVUIYSFO-XVFCMESISA-N
Ureidoisobutyric acid 9.527436786 146.0690721 C05100 HMDB0002031_HMDB02031 0 PHENTZNALBMCQD-UHFFFAOYSA-N
"4,5-Dihydroorotic acid" 9.077765401 158.0326971 C00337 HMDB0003349_HMDB0000528_HMDB00528 0 UFIVEPVSAGBUSI-REOHCLBHSA-N
Thymidine 5'-triphosphate 12.20176392 481.9894061 C00459 HMDB01342_HMDB0001342 0 NHVNXKFIZYSCEB-XLPZGREQSA-N
Pseudouridine 9.286341095 244.069512 C02067 HMDB00767_HMDB0000767 0 PTJWIQPHWPFNBW-GBNDHIKLSA-N
Orotic acid 8.477882618 156.0170966 C00295 HMDB0000226_HMDB00226 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N
Thymine 6.032406192 126.0429342 C00178 HMDB0000262_HMDB00262 0 RWQNBRDOKXIBIV-UHFFFAOYSA-N
Xanthosine 9.733821615 284.0757526 C01762 HMDB0000299_HMDB00299 0 UBORTCNDUKBEOP-UUOKFMHZSA-N
Uridine 7.703425704 244.0695372 C00299 HMDB0000296_HMDB00296 0 DRTQHJPVMGBUCF-XVFCMESISA-N
Adenosine diphosphate ribose 10.57028478 559.0719338 C00301 HMDB01178_HMDB0001178 0 SRNWOUGRCWSEMX-UHFFFAOYSA-N
Inosine 8.463580856 268.0808625 C00294 HMDB0000195_HMDB00195 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N
dTDP 11.10028503 402.0229087 C00363 HMDB01274_HMDB0001274 0 UJLXYODCHAELLY-XLPZGREQSA-N
Thymidine 6.029265955 242.0902572 C00214 HMDB0015394_HMDB0000273_HMDB00273 0 IQFYYKKMVGJFEH-XLPZGREQSA-N
Uridine 5'-monophosphate 11.55568886 324.036009 C00105 HMDB00288_HMDB0000288 0 DJJCXFVJDGTHFX-XVFCMESISA-N
Sulfate 13.89377276 97.9674316 C00059 HMDB0001448_HMDB01448 0 QAOWNCQODCNURD-UHFFFAOYSA-N
5-Thymidylic acid 9.995194541 322.0567103 C00364 HMDB01227_HMDB0001227 0 GYOZYWVXFNDGLU-XLPZGREQSA-N
Inosinic acid 11.70420763 348.0470005 C00130 HMDB00175_HMDB0000175 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N
Methylmalonic acid 11.82004509 118.0266759 C02170 HMDB00202_HMDB0000202 LMFA01170118 ZIYVHBGGAOATLY-UHFFFAOYSA-N
Cys/Cys/Met/Met/Met 11.42194265 634.1767701 0 0 0 LBXNGMZEIJMWOE-QXKUPLGCSA-N
Ala/Cys/Glu/Met/Met 10.84666654 583.1797713 0 0 0 ROEIJHHUBDLORS-YTFOTSKYSA-N
Thr/Ala/Pro 6.030887039 287.1482104 0 0 0 LVHHEVGYAZGXDE-KZVJFYERSA-N
Asn/Leu/Ser/Tyr 6.679697206 495.233056 0 0 0 UARAAIGMLSZWPJ-QAETUUGQSA-N
Asp/Asp/Glu/Glu/Pro 9.946924291 639.1788786 0 0 0 FRBNEWULLAUGOE-PEDHHIEDSA-N
Asn/Val/Ser/Ser 7.498260683 405.1860346 0 0 0 IPRQNNAMQZIBKX-KBIXCLLPSA-N
Glu/Lys/Met/Met/Pro 7.774370829 634.2814209 0 0 0 XXGXDNHTUKWCKS-HVTWWXFQSA-N
Ala/Asp/Glu/Lys/Tyr 6.731112162 624.2757538 0 0 0 OJVOBMCTFSDSMX-HVRBKMHZSA-N
Glu/Ala/Ile 8.510295003 331.1744503 0 0 0 RLZBLVSJDFHDBL-KBIXCLLPSA-N
Ala/Lys/Ser/Ser/Trp 6.513615186 577.2863206 0 0 0 ZUBLHALPOQCPQD-ZTIIYBLCSA-N
Ala/Ile/Arg/Thr/Tyr 6.037596916 622.3439125 0 0 0 ZVPJMVLEGMTTQI-RLAFCMFBSA-N
Ala/Lys/Asp/Pro 10.96909096 429.2224184 0 0 0 PZTOZOZGAVAMAP-CYDGBPFRSA-N
Cys/His/Pro/Arg/Thr 8.535069599 612.2790128 0 0 0 PBVFZELKTBMNLW-JKOZEPOUSA-N
Thr/Thr/Ala 7.942262129 291.1431005 0 0 0 NDZYTIMDOZMECO-SHGPDSBTSA-N
Met/Val 6.003309236 248.1195595 0 HMDB0028986 0 BJFJQOMZCSHBMY-UHFFFAOYSA-N
Ala/Cys/Asp/Lys/Ser 8.286309075 522.2107019 0 0 0 LULUAASTNWTAAZ-VLJOUNFMSA-N
Cys/Gly/Lys/Ser/Tyr 7.99209997 556.2315324 0 0 0 WHOCLTYPYIRCJP-XSLAGTTESA-N
Ile/Trp 5.987765133 317.1739683 0 HMDB0028918 0 BVRPESWOSNFUCJ-UHFFFAOYSA-N
Asp/Ile/Ile/Thr/Thr 6.024333269 561.3015511 0 0 0 PAVZNPLOTGDCFF-BVLHFWMNSA-N
Leu/Ala/Ala 6.016021729 273.1689258 0 0 0 YUGVQABRIJXYNQ-CIUDSAMLSA-N
Cys/Met/Gly/Pro 15.41650004 406.1352307 0 0 0 NQADGORIEWVOBH-DCAQKATOSA-N
Ala/Leu/Asn/Gly 7.29045833 373.1960054 0 0 0 IIBFHTMDFBNJMD-GUBZILKMSA-N
Asp/Asp/Gly/His/Trp 7.687935264 314.1115265 0 0 0 NHPQUCBSICDJLU-LEAZDLGRSA-N
Asp/Glu/Ile/Gln/Gln 10.24862817 631.2816515 0 0 0 WLQXVQKNGXAVRS-PXYOJJGMSA-N
Asp/Asp/Asn/Asn/Asn 9.604016673 590.1928908 0 0 0 HCMGREXCPSJVGU-WYCDGMCDSA-N
Glu/Phe/Asp/Asp 14.06776911 524.1756163 0 0 0 JLAOBEWMBUZKKC-AJNGGQMLSA-N
Ala/Gly 8.893172116 146.0690774 0 HMDB06899_HMDB0006899 0 CXISPYVYMQWFLE-UHFFFAOYSA-N
Ala/Leu/Asp/Gly 8.703968328 374.1800452 0 0 0 DCUCOIYYUBILPS-GUBZILKMSA-N
Glu/Asp/Phe 7.698044078 409.1484699 0 0 0 PAQUJCSYVIBPLC-AVGNSLFASA-N
Cys/Gln/Gln/Arg/Arg 6.243985799 689.3387206 0 0 0 ZKCDBMNGCDHNPA-QXKUPLGCSA-N
Ser/Ser/Ser/Thr/Thr 6.235585785 481.2020257 0 0 0 NFWDXEGSLAIIGF-GYKLTJCLSA-N
Cys/Cys/His/Asn/Gln 11.55122777 603.189631 0 0 0 BJILLYGVXQQQBV-PEDHHIEDSA-N
Ala/Cys/Cys/Asp/His 10.68752621 529.142316 0 0 0 XXRWPFVDLKMEGP-ALQCUDPJSA-N
Cys/Asp/Gly/Pro/Ser 15.98385254 477.1530277 0 0 0 ATJWVJRKAQGTDS-NAKRPEOUSA-N
Asp/Ser 12.12751246 220.069545 0 HMDB0028762 0 DWBZEJHQQIURML-UHFFFAOYSA-N
Asp/Met/Asp/Gly 11.93979919 436.1264652 0 0 0 YWUJUOMMLNDABF-CIUDSAMLSA-N
Asn/Asp 12.08088089 247.0804567 0 HMDB0028727 0 HZYFHQOWCFUSOV-UHFFFAOYSA-N
Ala/Asp/Gly 11.87094666 261.0960591 0 0 0 KIUYPHAMDKDICO-WHFBIAKZSA-N
Ala/Ile/Met/Asn/Arg 6.518688304 603.3158909 0 0 0 PDQZAIKZFFELBD-WELJMZOKSA-N
Asp/Ile/Arg/Thr/Tyr 6.211996613 666.3339667 0 0 0 YPNWXAWVYHKOGF-WVCLFEAZSA-N
Ala/Cys/Asp/His/Arg 8.665505727 600.2426583 0 0 0 HNQRCHSXHWWPKN-PSWFKFNGSA-N
Trp/Pro/Tyr 8.737991689 464.2056453 0 0 0 LORJKYIPJIRIRT-BVSLBCMMSA-N
Gly/Ser 9.706996511 162.0640098 0 HMDB0028850 0 BCCRXDTUTZHDEU-UHFFFAOYSA-N
Ala/Asp/Asp/Pro 11.55077317 416.1543565 0 0 0 HWBSBWHHFHCZIR-XKNYDFJKSA-N
Ala/Thr/Val/Ser 7.147365036 376.1957013 0 0 0 FQQHZVZOHGUNOK-SSRBZLIGSA-N
Ile/Asp/Gly 9.592298381 303.1430879 0 0 0 NKRJALPCDNXULF-BYULHYEWSA-N
Glu/Asp/Pro 12.02274592 359.1327443 0 0 0 CKOFNWCLWRYUHK-CIUDSAMLSA-N
Asp/Gly/Asn/Asn/Trp 9.855615794 302.1114811 0 0 0 NPJRYHBWRDCJAC-HJWJTTGWSA-N
Arg/Asn/Asp/Cys 6.570740276 253.0950872 0 0 0 CFLPTYIZINLAMO-XKNYDFJKSA-N
Asp/Asp/Asp/Arg/Thr 7.1382208 310.1200625 0 0 0 OOPXLWCVZKIXHF-TYGIYCORSA-N
Asp/Lys/Met/Gln/Thr 8.670747528 621.2793519 0 0 0 JHNPVJCODZOAOT-SLAPHGMWSA-N
Ala/Thr/Thr/Ala 11.35776657 362.1800764 0 0 0 RGHXKYMVJZIBCN-HMELBQQSSA-N
Asp/Asn/Thr/Thr/Thr 8.838652496 550.2234976 0 0 0 IPLXJKQNQKYBFK-DEFJGYDUSA-N
Ala/Cys/Asp/Glu 9.947313385 436.1261081 0 0 0 SXTIJRQBRPWHAU-JBDRJPRFSA-N
Asn/Leu/Gln/Ser 8.905170034 460.2282912 0 0 0 QOMDTRMHEVNSNB-BJDJZHNGSA-N
Ala/Glu/Glu/Tyr 7.593555806 510.1962817 0 0 0 VPIZDRQUISHRES-DDWPSWQVSA-N
Ala/Glu/Ile/Thr 7.35475697 216.1109596 0 0 0 XNFGACYUTYTDHK-RYWDZSIKSA-N
Thr/Asp 11.73742411 234.0851935 0 HMDB0029057 0 IOWJRKAVLALBQB-UHFFFAOYSA-N
Glu/Thr/Val/Gly 6.571890844 404.1907183 0 0 0 KQHFUDDUININCO-PSJXJDHFSA-N
Asn/Leu/Asn/Asp 10.04335495 474.2075315 0 0 0 HUSZIOJTVBPHBU-NAKRPEOUSA-N
Asp/Tyr 11.07763335 296.1009774 0 HMDB0028765 0 NALWOULWGHTVDA-UHFFFAOYSA-N
Ala/Glu/Pro 6.788390884 315.1427101 0 0 0 VBRDBGCROKWTPV-CIUDSAMLSA-N
Ala/Asp/Glu/Met/Gln 7.08157753 592.2164564 0 0 0 QBXOWFQBHDXWLU-PEDHHIEDSA-N
Ile/Ala/Ser 6.462385788 289.163824 0 0 0 HDOYNXLPTRQLAD-JBDRJPRFSA-N
Cys/Ser/His 9.625425008 362.1371774 0 0 0 UEHCDNYDBBCQEL-CIUDSAMLSA-N
Glu/Gly/Val 9.230636648 303.1430644 0 0 0 HILMIYALTUQTRC-XVKPBYJWSA-N
Ala/Glu/Ala/Glu 11.17840576 418.1701544 0 0 0 VKXVTBBBPUHACD-XKNYDFJKSA-N
Ala/Met/Gln/Ser 8.034921672 435.1787105 0 0 0 LDRYXDKEXCLASA-NAKRPEOUSA-N
Arg/Phe/Phe/His 12.25726175 605.3074199 0 0 0 CIMBSYKQZHXDEX-QORCZRPOSA-N
Asn/Asp/Cys/Pro 11.04958995 447.1423694 0 0 0 QMQPBGPTUCJDLZ-XKNYDFJKSA-N
Cys/Asp/Phe/His/Arg 8.759257507 676.2740097 0 0 0 MVNQTOHPPYRQPD-SXYSDOLCSA-N
Cys/Phe/Gly/Asn/Trp 10.0465381 625.2317291 0 0 0 KIXCDGLBEVAMAF-UDIDDNNKSA-N
Ala/Ala/Cys 6.296623357 263.0939819 0 0 0 UWQJHXKARZWDIJ-ZLUOBGJFSA-N
Glu/Ala/Gly 11.53251826 275.1118088 0 0 0 UTKUTMJSWKKHEM-WDSKDSINSA-N
Asn/Met/Thr/Gln 8.04566747 492.2004335 0 0 0 OHYNKGVDEKFKCS-SEKJGCFDSA-N
Ala/Cys/Asp/Ser/Trp 7.903910828 580.1961759 0 0 0 QRFGXOLPVVYVFK-FTVWVSNZSA-N
Asp/Asp/Ile/Trp/Tyr 10.92373174 710.2907341 0 0 0 YFQMDVXWNQNVPT-XGGRFYGKSA-N
Cys/Ile/Ile/Met/Met 8.060881678 609.2682165 0 0 0 QVVFOCVDUUBPAJ-RBZZARIASA-N
Ala/Ile/Ile/Gln/Val 3.271972478 542.3417695 0 0 0 VPFJXGQCKBBVTL-YNZDMMAESA-N
Asp/Glu/Lys/Lys/Lys 12.05871085 646.3639651 0 0 0 BYAHILDCVFXARS-HVTWWXFQSA-N
Cys/Cys/Asp/Met/Pro 9.896313324 567.1501451 0 0 0 PGSKYSYREPJLRF-PEDHHIEDSA-N
Ile/Met/Met 3.379430822 393.1756316 0 0 0 AYLAAGNJNVZDPY-CYDGBPFRSA-N
Ala/Cys/Thr/Thr/Thr 8.521414159 495.2003067 0 0 0 ITHUBGNFXMUJSV-MPBKZCGISA-N
Asp/Gly 12.57494517 190.0589601 0 HMDB0028753 0 JHFNSBBHKSZXKB-UHFFFAOYSA-N
Asp/Phe/Cys/Gly 7.2798467 440.136612 0 0 0 AOKLCULKDRFQGE-AVGNSLFASA-N
Asp/Glu/Lys/Thr/Thr 6.066932475 592.2704644 0 0 0 IXAOXCVQCOIZBM-JXDCDRBNSA-N
Cys/Met/Met/Phe 9.860508321 530.1694637 0 0 0 OXINBKPMSDOLIP-XSLAGTTESA-N
Cys/Ile/Ile/Lys/Trp 12.05072566 661.3615942 0 0 0 SDVUAFIFGGTVMC-ROSUQNRLSA-N
Cys/Gly 10.988765 178.0412396 C01419 HMDB0000078_HMDB00078 0 ZUKPVRWZDMRIEO-VKHMYHEASA-N
Asn/Met/Cys/Gly 7.936785889 423.1245056 0 0 0 OGKMOTHZPQDZRT-CIUDSAMLSA-N
Cys/Cys/Cys/Leu/Trp 11.52598349 313.1010127 0 0 0 SCBGKDRPRZDURT-MQBSTWLZSA-N
Asp/Gly/Tyr/Tyr/Tyr 10.06011998 679.2478899 0 0 0 NCIBNHJCVGTJFD-FWEHEUNISA-N
Ala/Cys/Gln/Tyr 17.02342499 483.1791657 0 0 0 QTWUWTNUHQHKCG-HJPIBITLSA-N
Asp/Cys/Gly 11.09203664 293.0682863 0 0 0 QQXOYLWJQUPXJU-WHFBIAKZSA-N
Asp/Gly/Pro 11.38651123 287.1117646 0 0 0 POTCZYQVVNXUIG-BQBZGAKWSA-N
Ala/Phe/Met/Pro/Arg 8.032734039 620.30924 0 0 0 RMAXYMCEVPTXPT-ZONLJJFTSA-N
Ala/Cys/Cys/Asn/Tyr 10.00902496 572.1730739 0 0 0 UMYLCUZFQDBURF-QZXGQWDYSA-N
Lys/Gly 11.7890562 204.0746375 0 HMDB0028951 0 HGNRJCINZYHNOU-UHFFFAOYSA-N
Asp/Thr/Ser/Ser 11.25505747 204.074675 0 0 0 RCKNKNSECVFCNK-FVAYPZGXSA-N
Ala/Ser/Ser/Ser/Thr 8.16713834 451.1918143 0 0 0 XTYIHSKCVQTSLO-XRZDUACRSA-N
Cys/Asp/Asp/Gly/Pro 7.926679204 505.1469337 0 0 0 CICKHKLYUOORSV-NAKRPEOUSA-N
Ala/Asp/Phe/Lys/Lys 3.441101659 607.3333902 0 0 0 SRGXDMHJDQINCI-ZONLJJFTSA-N
Gln/Val/Pro/Pro 6.806724167 439.2430632 0 0 0 MJNKIPBJXKQZQV-YXWQFLTLSA-N
Cys/Cys/Gly/His/Arg 7.905349986 574.2113006 0 0 0 QXXQYHZOGVTOJW-XUXIUFHCSA-N
Asp/Glu/Arg/Thr/Tyr 12.19532154 682.2924255 0 0 0 JDTOSHWKEBRRIP-RZXCFSOVSA-N
Ile/Ser/Thr 6.547549998 319.1743395 0 0 0 RQJUKVXWAKJDBW-SVSWQMSJSA-N
Phe/Asp 8.892149099 280.1059418 0 HMDB00706_HMDB0028991 0 HWMGTNOVUDIKRE-UHFFFAOYSA-N
Ala/Met/Met/Met 7.997746658 482.1682156 0 0 0 LOQNQVLJNGVZQD-XUXIUFHCSA-N
Asn/Ser 10.69636256 219.0853856 0 HMDB0028740 0 SONUFGRSSMFHFN-UHFFFAOYSA-N
Ala/Asp/Asp/Asn/Pro 9.845988261 530.1973559 0 0 0 YUNPHYOMKBITRZ-HTFCKZLJSA-N
Asp/Arg/Ser/Ser/Tyr 8.989609985 626.2657903 0 0 0 OGJFWKFBJNSETE-ATIWLJMLSA-N
Ala/Ser 9.439906769 176.0796447 0 HMDB0028696 0 IPWKGIFRRBGCJO-UHFFFAOYSA-N
Thr/Thr 9.070337677 220.1058917 0 HMDB0029071 0 DSGIVWSDDRDJIO-UHFFFAOYSA-N
Ile/Lys/Lys/Ser/Val 12.04244325 573.3854798 0 0 0 XDFYHAXGDRLPIE-PXQJOHHUSA-N
Cys/Asp/Asp/Ser/Thr 10.91536168 539.1536751 0 0 0 JAZWWQVTLPKUHM-ZJCIEABUSA-N
Asn/Gly 11.36674245 189.0749839 0 HMDB0028731 0 KLKHFFMNGWULBN-UHFFFAOYSA-N
Cys/His/Asn/Ser/Ser 8.479315008 546.1861912 0 0 0 OXEUZOVEQGHGNQ-VLJOUNFMSA-N
glycyl-L-hydroxyproline 7.788280466 188.0796817 0 HMDB11173_HMDB0028842_HMDB0011173 0 ZJQXGJBINIMBOY-UHFFFAOYSA-N
Ile/Tyr 6.011984719 294.1583908 0 HMDB0028919 0 MUFXDFWAJSPHIQ-UHFFFAOYSA-N
Ala/Cys/Asp/Glu/Pro 11.13752665 533.1783839 0 0 0 MNWKLTOHAWZNNI-VLJOUNFMSA-N
Thr/Ser/Ser 11.3781016 293.1224398 0 0 0 WPSKTVVMQCXPRO-BWBBJGPYSA-N
Asn/Met/Asp/Gln 8.466625849 506.1796347 0 0 0 OATQQGWZUJBCDK-NAKRPEOUSA-N
Asn/Pro/Pro 7.786614176 326.1586983 0 0 0 VCJCPARXDBEGNE-GUBZILKMSA-N
Ala/Arg/Arg/Tyr/Tyr 3.468532499 727.375857 0 0 0 WKDAXSZWNSKJGZ-UXXDJHJKSA-N
Ala/Cys/His/Ser/Trp 8.867045848 602.2260743 0 0 0 SJPUXENGDVMPBE-WANVKNSSSA-N
Val/Ser 7.608596547 204.1110071 0 HMDB0029136 0 STTYIMSDIYISRG-UHFFFAOYSA-N
Ala/Asp/Glu/Lys/Thr 10.70171417 562.2600798 0 0 0 RZHZHTVTHXFEDI-GQIYNRNISA-N
Phe/Lys/Met/Arg/Arg 12.5165215 736.4166798 0 0 0 OSEGROFMINKNHU-KEOOTSPTSA-N
Asp/Leu/Ser 9.018739217 333.153691 0 0 0 UMHUHHJMEXNSIV-CIUDSAMLSA-N
Glu/Glu/Glu/Phe/Pro 7.773628311 649.2607206 0 0 0 AWNWTMNEKUJDGH-SXYSDOLCSA-N
Glu/Val/Val 7.076943385 345.1898157 0 0 0 SOYWRINXUSUWEQ-DLOVCJGASA-N
Ala/Cys/Asp/Asn/Trp 7.973478343 607.2071807 0 0 0 HUSUPEZOURBTDL-FTVWVSNZSA-N
Asp/Phe/Phe/Met/Tyr 6.025373768 721.2783835 0 0 0 FIMFJHGNWITXHT-IIZANFQQSA-N
Ala/Val/Asp/Ser 9.322186686 390.1751067 0 0 0 DDPKBJZLAXLQGZ-KBIXCLLPSA-N
Ala/Asp/Ser/Ser/Thr 7.791137492 479.186323 0 0 0 RHNFAUQNRHRSDI-ULFNMBANSA-N
Phe/His/His/His/Pro 12.13966962 673.309359 0 0 0 VHTZVYVWJLBJTO-IRGGMKSGSA-N
Thr/Asn 10.03271759 233.1011681 0 HMDB0029056 0 UQTNIFUCMBFWEJ-UHFFFAOYSA-N
Ala/Gln/Tyr/Tyr/Tyr 12.14862455 706.295403 0 0 0 HSQUKZXUVOOXGI-JBBSYXIZSA-N
Cys/Cys/Cys/His/Thr 6.010722478 565.1443169 0 0 0 FVSQONWNFHXHGB-QSGKYAHDSA-N
Cys/Cys/Cys/Gly/Ser 11.46710993 471.0907406 0 0 0 AWBACXHYLRVWJF-JBDRJPRFSA-N
Cys/Ile/Arg/Trp/Trp 6.678586655 762.3650327 0 0 0 LPCUBXXWLMIIPQ-CMWORCTISA-N
Asp/Leu 8.844053294 246.1215221 0 HMDB0028757 0 ZVDPYSVOZFINEE-UHFFFAOYSA-N
Asn/Met/Pro/Ser 7.016745021 447.178783 0 0 0 SENXOIJMPJWGPT-BJDJZHNGSA-N
Ala/Ala/Asp/Tyr 8.85396993 438.1750777 0 0 0 POMJJCKIMFKZEQ-NUZBWSBOSA-N
Ala/Glu/Glu/Gln/Gln 10.04119003 603.249836 0 0 0 BIUCSOIUGHIWPE-PEDHHIEDSA-N
Asp/Pro/Ser/Tyr 7.643527095 480.1854136 0 0 0 SJTFLGPKDYLTNC-VGWMRTNUSA-N
Glu/Leu 9.108924205 260.1371812 0 HMDB0028823 0 YBAFDPFAUTYYRW-YUMQZZPRSA-N
His/Arg/Arg/Val/Trp 12.65250249 752.418383 0 0 0 RITMVMSRCCRSJC-KGRAHGMMSA-N
Asp/Glu/Ile/Lys/Pro 6.355840022 600.3121677 0 0 0 IHFYRSAJRAULGQ-FULAYSDLSA-N
Ala/Cys/Cys/Met/Met 10.87368922 557.1462912 0 0 0 XBWBFBPCYHYOSU-PEDHHIEDSA-N
Phe/Pro/Pro/Thr/Trp 2.935379168 646.312247 0 0 0 BZANNFSPOPUJDO-OQWCBENASA-N
Asn/Arg/Thr/Thr/Tyr 12.13609428 653.3133084 0 0 0 BJYCZNRHAZCYFA-UZZCTUCQSA-N
Cys/Cys/Leu/Met/Trp 11.3234094 327.1167245 0 0 0 FVXTWNIJQUVSNR-SVXFZJLFSA-N
Ala/Asp/Phe/Ile/Arg 12.13078613 620.3273828 0 0 0 DOIUEOPCIYHDTC-BBBQBZAESA-N
Val/Thr 6.792194451 218.1266464 #N/A #N/A #N/A #N/A
Ala/Cys/Asp/Met/Met 10.97829341 569.1640885 0 0 0 QOXIBAMIKOXAOY-PEDHHIEDSA-N
Ala/Asn/Pro/Arg/Trp 6.045037537 642.3226974 0 0 0 USDWEUWMSXBVFJ-UUVCCDQISA-N
Arg/Ile/Ile/Phe 12.14581762 547.3490078 0 0 0 AHPMDNSAVWTUFD-BJYRRAHNSA-N
Asp/Ile/Ile/Met/Trp 6.02134491 676.3265261 0 0 0 GXINYMBUJHMDSC-PHMAJXACSA-N
Cys/Cys/Asp/Met/Thr 11.25500498 571.1440582 0 0 0 OEQJRXYVYMWCFS-SCQQQIJBSA-N
Asp/Pro/Ser 9.922916616 317.1223677 0 0 0 FAUPLTGRUBTXNU-FXQIFTODSA-N
Asn/Ile/Ile/Ser 9.85892746 445.2536915 0 0 0 PFQMSSDCYFTLAC-ZVOPPPCBSA-N
Ala/Cys/Asp/Asp/Tyr 11.1906366 585.1751041 0 0 0 XMKHOZRUBLLLAT-QZXGQWDYSA-N
Thr/Ser 9.63850174 206.0902506 0 HMDB0029070 0 GXDLGHLJTHMDII-UHFFFAOYSA-N
Ala/Asp/Met/Arg/Thr 8.740213318 592.2641196 0 0 0 PUJXKOJCGOVKKJ-DPHLJDABSA-N
Glu/Met/Ser 10.0684258 365.12562 0 0 0 HQOGXFLBAKJUMH-CIUDSAMLSA-N
Ala/Leu/Thr/Ser 6.614595846 390.2113924 0 0 0 IIZQOGXNCXIVEL-OSUNSFLBSA-N
Ala/Asp/Gly/Tyr 8.968121541 424.1594516 0 0 0 CLXQCVYNEPSKFH-XDTLVQLUSA-N
Asp/Met/Phe/Phe 7.929083405 558.2142398 0 0 0 GMGCMWRCOJBGSH-CMOCDZPBSA-N
Cys/Cys/His/Gln/Gln 11.31429998 617.2053735 0 0 0 GYMMVEQQWLDRCE-YTFOTSKYSA-N
Cys/Met/Gln/Pro 11.29998667 477.1725155 0 0 0 LSTLAQWAMLBDPY-CYDGBPFRSA-N
Ala/Val/Asp/Asp 9.101029256 418.1699899 0 0 0 BETBYZGWAQNEJJ-PEFMBERDSA-N
Asp/Glu/Glu/Thr 10.24682132 246.0852282 0 0 0 SNAMJCWDWQYEDW-AXNWQNLUSA-N
Cys/Asn/Gln/Arg/Arg 3.461703339 675.323119 0 0 0 TZYHOEZBWVNJGC-YTFOTSKYSA-N
Cys/Gly/Trp/Trp/Trp 8.653964895 736.2784253 0 0 0 UPYXZKMZKYBICA-MKKRQWMVSA-N
Asp/Glu/Phe/Phe/Trp 10.75030904 371.1474692 0 0 0 QUZPUXLJFUKONB-PZBSVLGOSA-N
Glu/Ala/Ser 11.10493835 305.1224765 0 0 0 MXOODARRORARSU-ACZMJKKPSA-N
Asn/Cys/Ser 10.9367609 322.0947582 0 0 0 SPIPSJXLZVTXJL-ZLUOBGJFSA-N
Ala/Gly/Tyr 6.501957474 309.1325607 0 0 0 NIZKGBJVCMRDKO-KWQFWETISA-N
Gly/Ser/Tyr 7.106028366 342.1537904 0 0 0 FKYQEVBRZSFAMJ-QWRGUYRKSA-N
Glu/Thr 11.17693736 248.1008965 0 HMDB0028829 0 JSIQVRIXMINMTA-ZDLURKLDSA-N
Asp/His/Met/Pro/Arg 7.989344966 654.28964 0 0 0 XHVZBQIMLOEBLB-VMXHOPILSA-N
Lys/Arg/Arg/Arg/Arg 2.398857238 770.5102848 0 0 0 DQVXBVDDYNAEIZ-SXYSDOLCSA-N
Cer(d38:2) 2.552769178 591.5592436 0 0 LMSP02010058_LMSP02010065_LMSP02010041_LMSP02010026_LMSP02010049 MSCLJUVEGRKQEP-HJOGSYLWSA-N
Cer(d34:2) 2.451558317 535.4966141 0 0 LMSP02010054_LMSP02010037_LMSP02010024_LMSP02010062 DKQPXKGVDIXPMN-ISNALYLISA-N
Cer(d40:2) 3.246822497 619.5906149 0 HMDB11775_HMDB0011775 LMSP02010067_LMSP02010029 YHMJTZZWEXBHQK-MUDOESHNSA-N
N-Palmitoylsphingosine 3.309298299 537.5123385 C00195 HMDB0000790_HMDB00790_HMDB0004949_HMDB04949 LMSP02010036_LMSP02010046_LMSP02010004 DLTXHYMYPKOZOA-TURZORIXSA-N
5'-dehydrouridine 11.76449033 242.0539468 0 0 0 FCMSQGXJQIDTCO-XVFCMESISA-N
3-Amino-2-piperidone 11.79523639 114.0793416 0 HMDB0000323_HMDB00323 0 YCCMTCQQDULIFE-UHFFFAOYSA-N
cysteine-adenylate 11.73804385 450.0715883 0 0 0 CHQCHJWWSCSGOJ-UHFFFAOYSA-N
nhatrangin B 10.7088894 490.120083 0 0 0 ZMDNPAXGEYVRDA-WVQPDWTRSA-M
"3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone" 11.50035675 634.1180388 0 HMDB0040624 0 NJYDDAGEVQMOBI-UHFFFAOYSA-N
3-Methylbutyl glucosinolate 11.73967997 406.1076733 0 HMDB0038412 0 IGFSKYBVOPSATL-MDWZMJQESA-N
Candimine 8.021072711 345.1219239 C08520 0 0 OLGJGNBIBXKMJN-OBCWZRDOSA-N
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-2-methoxy-1-(7-methyl-2-oxo-2H-chromen-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 11.77847873 539.1582512 0 HMDB0135801 0 KHWXWMFKJIQSCC-UHFFFAOYSA-N
N-23-dihydroxybenzoyl-L-serine 14.56169052 241.058668 C04204 0 0 VDTYHTVHFIIEIL-LURJTMIESA-N
Narceine 8.816538239 445.1730104 C09591 HMDB0030246 0 DEXMFYZAHXMZNM-UHFFFAOYSA-N
"3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]prop-2-enimidic acid" 9.437632497 387.1675092 0 HMDB0135466 0 ADVBARXHBRDINK-UHFFFAOYSA-N
Chlorotrianisene 9.911538391 380.1177579 0 HMDB0014414 0 BFPSDSIWYFKGBC-UHFFFAOYSA-N
NAD stem group 9.813963369 543.0769478 0 0 0 PVLZDTFICNXVOP-UHFFFAOYSA-N
Ponatinib 8.65336736 532.2204481 0 HMDB0240214 0 PHXJVRSECIGDHY-UHFFFAOYSA-N
4-Methoxyglucobrassicin 11.62804578 478.0714441 C08423 0 0 IIAGSABLXRZUSE-UFRBAHOGSA-N
monolinuron 6.430504176 214.0511452 0 0 0 LKJPSUCKSLORMF-UHFFFAOYSA-N
Hymexazol O-glucoside 10.52424749 261.084783 C11102 0 0 MXURVUIFJOLZNZ-SVFDORGDSA-N
"(2-hydroxy-2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propoxy)sulfonic acid" 11.7938774 358.0364054 0 HMDB0132923 0 MGRDBRKKHNQEMV-UHFFFAOYSA-N
"N3-fumaramoyl-L-2,3-diaminopropanoate" 11.53114383 202.0590067 0 0 0 FYPSRFSOOLJBNE-UHFFFAOYSA-N
Hericenone C 13.69257442 570.3915153 0 HMDB0039138 0 OGYBKWUOLWCQDS-VFCFBJKWSA-N
aldehydo-octose 8-phosphate 12.52626165 320.050931 0 0 0 GFOXCVINSMGWST-RIVGTQPSSA-L
4-toluenecarboxylate-adenylate 13.92330332 465.1054488 0 0 0 NVRMEESAIWUFLI-LSCFUAHRSA-M
nicotinamide guanine dinucleotide 9.97940328 679.1042841 0 0 0 NCFRZZVNRVEQJK-UHFFFAOYSA-O
(+/-)-6-Acetonyldihydrochelerythrine 2.894334238 405.1576385 C12200 0 0 VGTQLFWIJIABSU-UHFFFAOYSA-N
"2-amino-4-[(2-{[1-carboxy-2-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxyethyl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid" 11.58177105 575.1430685 0 HMDB0128723 0 UBBRAZPSQNUVKC-UHFFFAOYSA-N
xi-gamma-Undecalactone 5.920210372 184.1463285 C08571 HMDB0038311 LMFA07040030 PHXATPHONSXBIL-UHFFFAOYSA-N
Ethylene brassylate 3.113892343 270.1832003 0 HMDB0040459 0 XRHCAGNSDHCHFJ-UHFFFAOYSA-N
"(2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol" 3.374545839 204.1361421 0 HMDB0033217 LMFA05000554 GGDOZDCNLKHEMH-UHFFFAOYSA-N
4-methylumbelliferyl-beta-D-cellobioside 7.781410387 500.1526253 0 0 0 PRTGXBPFDYMIJH-MKQZUAMYSA-N
Talbutal 5.776071527 252.1474579 0 HMDB0014451 0 CDKJETHMMUVSNV-UHFFFAOYSA-N
Sulforhodamine B 10.6219458 558.1504932 0 HMDB0031987 0 IOOMXAQUNPWDLL-UHFFFAOYSA-N
Rugosal 3.047983327 266.1514896 C09717 0 0 NTVXLOKDTRVPSZ-FQKPHLNHSA-N
3-hydroxypalmitic acid methyl ester 2.72740487 286.2508077 C11849 0 LMFA01050427 YBTWUESFQWFDMR-UHFFFAOYSA-N
Hymenoflorin 3.194599295 280.1311432 C09480 0 0 CZSKPULURGIUQE-BOLSYAAGSA-N
Acetone cyanohydrin 8.625984001 85.05271669 C02659 HMDB0060427 0 MWFMGBPGAXYFAR-UHFFFAOYSA-N
ferric dicitrate 10.65131678 446.0364949 C06229 0 0 ISOHCBXAFHMIHK-UHFFFAOYSA-N
"2-[4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy]acetaldehyde" 11.29783469 376.1229867 0 HMDB0143634 0 BIYIRUSQLQPLAK-UHFFFAOYSA-N
Cidofovir 10.9008491 279.0622011 C06909 HMDB0014513 0 VWFCHDSQECPREK-LURJTMIESA-N
N-Acetylasparagine 8.974466112 174.0639535 0 HMDB06028_HMDB0006028 0 HXFOXFJUNFFYMO-BYPYZUCNSA-N
"2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxybutanedioic acid" 11.6023531 326.0491671 0 HMDB0127956 0 ZNTQYJCHCKXGEK-UHFFFAOYSA-N
Miraxanthin-III 6.077641163 330.1217684 C08556 0 0 WMBBIDQRFOUIDC-SOFGYWHQSA-N
potassium dihydrogen phosphate 14.73400137 135.9327588 0 0 0 GNSKLFRGEWLPPA-UHFFFAOYSA-M
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 8.586916606 306.0885481 0 HMDB0031870 0 LMNDKWXDMBGGAL-GORDUTHDSA-N
"2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene" 12.99391228 220.0559052 0 HMDB0034857 0 LLZQYUSTIRVCPF-MDZDMXLPSA-N
"a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside" 10.37407084 334.1013072 0 HMDB0029404 0 OURYTICKCZBKFC-UHFFFAOYSA-N
Adlupone 2.441842355 482.3397337 0 HMDB0032111 0 NHAJHKARKKFXMR-UHFFFAOYSA-N
ethyl-(2R)-methyl-(3S)-hydroxybutanoate 3.407693746 146.0942685 0 0 0 BZFWGBFTIQSEBN-UHFFFAOYSA-N
1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine 3.101422513 569.3695445 0 0 LMGP03060019 ATNQRUHZINXRNA-ITNFAHLUSA-N
"Polyethylene, oxidized" 6.022234684 244.1311413 0 HMDB0032472 0 AZUZXOSWBOBCJY-UHFFFAOYSA-N
Epinephrine sulfate 10.67879084 263.0463836 0 HMDB0001876_HMDB01876 0 AELFRHHZGTVYGJ-QMMMGPOBSA-N
Glycerol tripropanoate 6.942748492 260.1263554 0 HMDB0032857 0 YZWRNSARCRTXDS-UHFFFAOYSA-N
xi-7-Hydroxyhexadecanedioic acid 6.028661058 302.2093834 0 HMDB0037830 LMFA01170058 BNKCVLYEVLBHCL-UHFFFAOYSA-N
acetylglutathione 9.324863025 349.0942118 0 0 0 FVRWSIPJNWXCEO-UHFFFAOYSA-N
Pyrimidine 5'-deoxynucleotide 11.06542235 278.0663202 C08249 0 0 OEUMKDRFRJFWKM-DJLDLDEBSA-N
Melatonin glucuronide 7.649303335 408.1534192 0 HMDB0060830 0 GXNGLFUTEZJKRQ-UHFFFAOYSA-N
Vitisin B 10.6634817 515.1183917 0 HMDB0036825 0 ZFFLAEFKTXRRFR-UHFFFAOYSA-O
Fluocinolone 10.71840586 412.1694579 C07006 0 0 UUOUOERPONYGOS-CLCRDYEYSA-N
mycosporine glycine 9.244131258 245.0899001 0 0 0 XZQILKYKJYHEHD-JTQLQIEISA-M
Tauro-b-muricholic acid 3.360199191 515.2919002 0 HMDB0000932_HMDB00932 LMST05040012 XSOLDPYUICCHJX-OEYGYFRSSA-N
3-carboxy-6-(methylsulfanyl)-2-oxohexanoate 6.712104238 237.0671196 0 0 0 WRGKTDWHJSBCJR-UHFFFAOYSA-L
"1,2-dibutyrin" 3.440712494 232.1310645 0 0 0 AWHAUPZHZYUHOM-VIFPVBQESA-N
alpha-glutamyl-L-hydroxyproline 10.08746736 260.1008057 0 HMDB0011161_HMDB0028820_HMDB11161 0 NRSOKLBABRGMGJ-UHFFFAOYSA-N
"cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)" 5.786720861 746.5103356 0 0 0 OBXHKDVMOWISFV-UHFFFAOYSA-N
N-Acetylaspartylglutamic acid 12.71130412 304.0906801 C12270 HMDB01067_HMDB0001067 0 OPVPGKGADVGKTG-UHFFFAOYSA-N
N-Nitrosoproline 11.06961386 144.0534905 C19485 HMDB0041946 0 WLKPHJWEIIAIFW-UHFFFAOYSA-N
hydroxy-3-(tetradecenoyloxy)-propanoic acid 2.93632431 314.2094489 0 0 LMFA07010692 LIMKXIDXBKHPRU-XVWMLYKFSA-N
heptaprenylphospho-beta-D-mannose 2.34482893 744.5305888 0 0 0 DCOZMBMFGUCCLJ-ZBLQAYDZSA-M
"3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate" 6.009255803 406.2718572 C01292 0 0 MIHNUBCEFJLAGN-FPKQAUSASA-N
hexafluorophosphate 19.20482644 145.9719508 0 0 0 LJQLCJWAZJINEB-UHFFFAOYSA-N
Xylobiose 10.16823069 282.095131 C01630 HMDB0029894 0 LGQKSQQRKHFMLI-BIDIDBDVSA-N
erythro-L-galacto-Nonulose 12.0915891 270.0951507 0 HMDB0029955 0 USEZWDIVUDJKCA-UHFFFAOYSA-N
Bendiocarb 3.264210415 223.0844794 C14433 0 0 XEGGRYVFLWGFHI-UHFFFAOYSA-N
"{3-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]phenyl}oxidanesulfonic acid" 12.0012781 494.0509622 0 HMDB0127327 0 OWZLCLNOZFAINK-UHFFFAOYSA-N
"4-[6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium" 11.65235093 525.048609 0 HMDB0134844 0 WBIJPXYAVWYNOX-UHFFFAOYSA-O
Diethyl tartrate 11.318443 206.0790964 0 HMDB0033584 0 YSAVZVORKRDODB-UHFFFAOYSA-N
peroxysulfate 10.92325075 113.9623236 0 0 0 FHHJDRFHHWUPDG-UHFFFAOYSA-M
Anisatin 6.351870134 328.1159045 C09294 0 0 GEVWHIDSUOMVRI-QWNPAUMXSA-N
2-Decarboxyphyllocactin 10.99116837 591.1459852 0 HMDB0036379 0 OEXQKBBFDKRFJS-UHFFFAOYSA-O
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 6.048281246 356.1471019 0 HMDB0031695 0 HRYIDVZLDQBLFF-UHFFFAOYSA-N
Muricatenol 2.49359918 608.5018586 0 HMDB0035900 0 KQTROLJZWNACJT-VKAVYKQESA-N
1-Oleylglycerol 2.730338409 342.313327 C13860 0 LMGL01020031 NRWMBHYHFFGEEC-KTKRTIGZSA-N
2-oxopropane sulfonate 7.649820858 137.9986278 0 0 0 ZYKVCFGIFGTEPR-UHFFFAOYSA-N
Glycerol tributanoate 2.938834083 302.1733246 C13870 HMDB0031094 0 UYXTWWCETRIEDR-UHFFFAOYSA-N
"2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-2-pentyl-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid" 3.45829169 527.2303292 0 HMDB0126538 0 WBVDSOCRKVQQNZ-UHFFFAOYSA-N
Flucythrinate 7.255885824 451.1591603 C14524 0 0 GBIHOLCMZGAKNG-UHFFFAOYSA-N
Dictyoquinazol C 3.263695857 342.1214945 0 HMDB0040442 0 RFAIUXGESYTSKG-UHFFFAOYSA-N
methyl-5'-thioinosine 6.092949193 298.0735978 0 0 0 GXYLOXCSJFJFKA-IOSLPCCCSA-N
"2,3-Diaminosalicylic acid" 10.69337073 168.0534767 0 HMDB0013159_HMDB13159 0 CGKSFNAGRBJNJO-UHFFFAOYSA-N
4-Heptyloxyphenol 5.786458376 208.1463238 C14236 0 0 HZBABTUFXQLADL-UHFFFAOYSA-N
3-Succinoylpyridine 6.762646527 179.0582401 C19569 HMDB0000992_HMDB00992 0 JGSUNMCABQUBOY-UHFFFAOYSA-N
N-methylmaleimide 3.443216684 111.0320167 0 0 0 SEEYREPSKCQBBF-UHFFFAOYSA-N
Arecoline 3.433120134 155.0945962 C10129 HMDB0030353 0 HJJPJSXJAXAIPN-UHFFFAOYSA-N
Hymenoxon 2.964206272 282.1468372 C09482 0 0 PYINVOHSOZSEPB-DKGLCQEFSA-N
nocardicin E 11.14735413 399.1060771 C17354_C01739 0 0 NMMOYDKOFASOBV-HKHZIIAMSA-N
2-amino-4-methylphenol 10.29428677 123.0684047 0 0 0 ZMXYNJXDULEQCK-UHFFFAOYSA-N
Galactinoldihydrate 10.74885249 378.1373955 0 HMDB11739 0 HGCURVXTXVAIIR-XIENVMDPSA-N
"3,5-Di-O-galloyl-1,4-galactarolactone" 11.49973918 496.049637 0 HMDB0037204 0 DRESSPOLWVWPPB-UHFFFAOYSA-N
Metazocine 5.747979101 231.1623112 C11789 0 0 YGSVZRIZCHZUHB-COLVAYQJSA-N
a polyisoprenyl-major wall teichoic acid (B. subtilis 168) 11.60025243 314.0880283 0 0 0 BOLRFGHAQSWKGO-QYNIQEEDSA-N
"3,4,5-trihydroxy-6-(2-{5-hydroxy-8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-4-yl}phenoxy)oxane-2-carboxylic acid" 11.0911909 512.1318705 0 HMDB0126118 0 JSPDHWICGFJMSF-UHFFFAOYSA-N
Indoleacrylic acid 6.613179194 187.063282 0 HMDB0000734_HMDB00734 0 SXOUIMVOMIGLHO-AATRIKPKSA-N
"(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate" 8.702889252 432.1777695 0 HMDB0030503 0 PCHXAHPLKORHMW-UHFFFAOYSA-N
Gentisyl alcohol 10.23583815 140.047304 C10792 0 0 PUZSUVGRVHEUQO-UHFFFAOYSA-N
Inositol cyclic phosphate 13.13083755 242.0191767 C04299 HMDB0001125_HMDB01125 0 SXHMVNXROAUURW-FTYOSCRSSA-N
DG(11M3/9D3/0:0) 2.506410014 658.4811161 0 HMDB0116393 0 QODUICAMTVEFAE-DHUJRADRSA-N
Tridecanoylglycine 3.064061661 271.2148496 0 HMDB0013317_HMDB13317 0 BTHNNPTZHGZNAO-UHFFFAOYSA-N
PHHdiA-PE 2.756178877 609.3282611 0 0 LMGP20020017 WILWBFQMVWPUNV-IQBDFAPESA-N
"2,5,6-Trihydroxy-5,6-dihydroquinoline" 12.96294594 179.0582373 C06339 0 0 HPQLNKXDNOVXAK-UHFFFAOYSA-N
deoxypumiloside 8.377899958 513.2107842 0 0 0 BNDDTTIRGZIQSE-ZEZHKYRDSA-N
unstable precolibactin intermediate 11.27416163 843.3047497 0 0 0 GYHFSHJPDFYZDE-SHROTLKGSA-Q
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 2.818297916 278.1882278 C10482 HMDB0030801 0 CZNLTCTYLMYLHL-UHFFFAOYSA-N
monic acid 11.19421039 328.1886589 0 0 0 GETUJPIVDXUDFU-DZJUKACGSA-M
P-IsoPGF2-PC 2.515629972 831.5629301 0 0 LMGP20010046 NJHGFFOICHJLQM-SMAMXKCCSA-N
Drotaverine 2.510339101 397.2252568 0 HMDB0015669 0 OMFNSKIUKYOYRG-MOSHPQCFSA-N
"8-chloro-6-O-(6""-O-malonyl)-beta-D-glucoside-2-(2-phenylethyl)chromone" 11.0927242 548.1086816 0 0 0 AMVPWVZZEOBRJT-BFEIJTHESA-M
Cladinose 6.022865889 176.1048644 C11917 0 0 YHVUVJYEERGYNU-SBEGJHHSSA-N
"2,3-Dihydroxycyclopentaneundecanoic acid" 6.00890486 286.2144752 C14987 0 0 NHWAOBNJSBDJAL-UHFFFAOYSA-N
DG(11D3/11M5/0:0) 2.542292519 714.5439811 0 HMDB0116372 0 XTYIVVUQPROIPC-KDXMTYKHSA-N
Taurohyocholate 5.984142507 515.2917865 C15516 HMDB0011637_HMDB11637 LMST05040010 XSOLDPYUICCHJX-RBPXSRGGSA-N
Diethyl adipate 3.434376409 202.1204956 C14566 0 0 VIZORQUEIQEFRT-UHFFFAOYSA-N
"2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate" 9.587293586 191.0793403 C16850 0 LMFA01050473 IFMHGOADXGYWMO-UHFFFAOYSA-N
1-[18-hydroxyoeoyl]-2-[18-hydroxy-linoleoyl]-sn-glycerol 2.558691673 650.5125642 0 0 0 RCALBBVHQNUWNO-OSFDYRCISA-N
Fumarycarnitine 8.514152103 259.1057921 0 HMDB0013134_HMDB13134 LMFA07070064 QMRSJQVUNCCUCI-ZJELKQJVSA-N
Phenethylamine glucuronide 6.670514509 297.1212042 C03033 HMDB0010323_HMDB10323 0 OYNLGXUYULDVEJ-IEECTRCBSA-N
erucamide 2.667966705 337.3346243 0 0 0 UAUDZVJPLUQNMU-KTKRTIGZSA-N
N-(butyryl)-L-homoserine 6.025444391 189.1001288 C11843 0 0 FWULQXYJOANGSS-UHFFFAOYSA-N
2-oxobut-3-enanoate 5.989760399 100.0160339 0 0 0 DGUBLKUCHAAUFT-UHFFFAOYSA-N
"2,3,5-Trihydroxytoluene" 9.523800023 140.0472893 C03338 0 0 GIGNQZIJYUEWTI-UHFFFAOYSA-N
demethyl-phosphinothricin 11.06773997 167.0349506 0 0 0 IDBRULKICVRMNG-UHFFFAOYSA-N
"3,4,5-trihydroxy-6-{4-[-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid" 11.38726588 502.1330542 0 HMDB0125131 0 NTVOIFUKCCLHMR-ZZXKWVIFSA-N
threo-1-(p-Hydroxyphenyl)propylene glycol 4'-glucoside 6.022218683 330.1315681 0 HMDB0033068 0 IVGOVXXPQSIWEF-UHFFFAOYSA-N
Brassicanal B 19.48638204 233.0510366 0 HMDB0038592 0 ZIEFIDANMCIAOW-UHFFFAOYSA-N
"2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid" 3.35559793 269.0899581 0 HMDB0142117 0 WIGPKROUXMWBRT-UHFFFAOYSA-N
"3,4,5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid" 7.938356705 294.0590994 0 HMDB0130026 0 NDPWWRLMAKENDI-UHFFFAOYSA-N
"alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene" 2.850097516 344.1775242 C15066 0 LMPK13090025 LCTYVHULSYWGNJ-WCWDXBQESA-N
apo-14'-zeta-carotenal 2.499625015 312.2454671 0 0 0 RGFOUBMCEINVTD-YMSDEABHSA-N
N-Acetyl-S-(N-methylcarbamoyl)cysteine 6.965635808 220.0517334 C11490 HMDB0041942 0 MXRPNYMMDLFYDL-YFKPBYRVSA-N
"PC(DiMe(11,3)/MonoMe(11,3))" 2.521569163 850.5584383 0 HMDB0061395 0 JTBDDPUGVKBTJB-UHFFFAOYSA-O
nicotinic acid N-oxide 19.79188885 139.0268936 0 0 0 FJCFFCXMEXZEIM-UHFFFAOYSA-N
PHODiA-PE 2.728122711 623.3438781 0 0 LMGP20020021 GHAGXTIPRXJPAN-MDRDBUOMSA-N
N-Decanoylglycine 3.387809033 229.1677822 0 HMDB0013267_HMDB13267 0 WRRYZYASRAUROW-UHFFFAOYSA-N
2'-hydroxypyridoxol 10.09774102 185.0687435 0 0 0 FLVIETJQVDUKMQ-UHFFFAOYSA-N
mandeloylglutathione 11.68632406 441.1214114 0 0 0 YUKXYNWSJMQEBV-UHFFFAOYSA-N
4-Octylphenol 5.738477834 206.1670268 C14132 0 0 NTDQQZYCCIDJRK-UHFFFAOYSA-N
5-Methyldeoxycytidine diphosphate 10.65881261 401.0388639 C04187 0 0 SHFOWZBOBJJZAP-XLPZGREQSA-N
1-Deoxy-D-altro-heptulose 7-phosphate 11.32567327 274.0454856 C04359 0 0 QIIZYFWCULOBMW-UHFFFAOYSA-N
sinapoyltyramine 5.949279171 343.1417844 0 0 0 IEDBNTAKVGBZEP-UHFFFAOYSA-N
"3,3'-Thiobispropanoic acid" 6.351335017 178.0299436 0 HMDB0031162 0 ODJQKYXPKWQWNK-UHFFFAOYSA-N
14'-apo-beta-Carotenal 2.494008331 310.2297503 C06734 0 LMPR01070297 NGISIFNAHMKVQR-SSRYJDFZSA-N
N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 10.75418655 393.1668365 0 0 0 CNDQGYUQXKARBT-DLOVCJGASA-L
"1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone" 6.023533969 258.1104118 0 HMDB0032527 0 TXTNKDRGVWKECN-UHFFFAOYSA-N
Pyruvate oxime 11.32870763 103.0269265 C02193 HMDB02455 0 MVGBKLTYYAYYGY-RQOWECAXSA-N
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 3.15925415 541.3382233 0 0 LMGP03060017 DSQIMWJOWYOZRV-BGTNVORWSA-N
glucosylglycerate 11.4407569 268.0794984 C11544 0 0 DDXCFDOPXBPUJC-WEDYNZIRSA-N
Lynestrenol 3.150239169 284.2141033 C13037 0 LMST02030127 YNVGQYHLRCDXFQ-XGXHKTLJSA-N
4-O-beta-D-glucosyl-indol-3-yl formamide 9.724678243 338.1115209 0 0 0 BHRTYNWMRMHZNF-TVKJYDDYSA-N
"2,5-Dimethyl-1H-pyrrole" 2.56685289 95.07350909 0 HMDB0032973 0 PAPNRQCYSFBWDI-UHFFFAOYSA-N
"2-C-methyl-D-erythritol-2,4-cyclodiphosphate" 12.07767832 277.9957005 0 0 0 SFRQRNJMIIUYDI-UHNVWZDZSA-L
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 11.46009447 352.0769468 C19562 HMDB0060420 0 WYUDBEMLROEPHR-UHFFFAOYSA-N
1-(sn-Glycero-3-phospho)-myo-inositol 12.17429219 334.0666361 C01225 HMDB0011649_HMDB11649 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N
Ethyl 3-oxohexanoate 3.440085422 158.0942463 C02975 HMDB0031307 0 KQWWVLVLVYYYDT-UHFFFAOYSA-N
"(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid" 11.39942835 315.1043949 0 HMDB0034767 0 YHAYSIGUKKXZJH-UHFFFAOYSA-N
cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 10.65812174 431.0494875 0 0 0 ODFOOQGQRDVSPW-PEBGCTIMSA-L
Nonate 6.02415621 188.1048409 0 HMDB11717_HMDB0011717 0 FNZSVEHJZREFPF-ZETCQYMHSA-N
"3-Glucosyl-2,3',4,4',6-pentahydroxybenzophenone" 8.036156453 424.1003479 0 HMDB0032645 0 VYGJDASIWDWDAM-UHFFFAOYSA-N
Formylpyruvate 12.63644863 116.0109685 C02150 0 0 YEZSWHPLZBZVLH-UHFFFAOYSA-N
"Glycerol 1,3-didodecanoate 2-decanoate" 2.539858335 610.5175331 0 HMDB0033753 0 NTSSIIDXDVUTDN-UHFFFAOYSA-N
Sulfinpyrazone sulfide 12.15944249 388.1246821 0 HMDB0060943 0 PLGXGMUJUXKCDD-UHFFFAOYSA-N
Genipin 6.024184693 243.1107588 C09780 HMDB0035830 0 AZKVWQKMDGGDSV-UHFFFAOYSA-N
Proacacipetalin 9.114781274 259.105543 C08338 0 0 KVHIMSJVFJPBKJ-MPVQUNCYSA-N
Diethyl oxalpropionate 6.024792311 202.0841229 C04067 HMDB0032306 0 OQOCQBJWOCRPQY-UHFFFAOYSA-N
Ethyladipic acid 11.31279233 174.0891501 0 HMDB0002023_HMDB02023 LMFA01170104 FANBESOFXBDQSH-UHFFFAOYSA-N
Ferruginol 3.436311606 286.2296866 C09092 0 0 QXNWVJOHUAQHLM-AZUAARDMSA-N
Dimethyl adipate 6.010079172 174.08918 C14570 HMDB0041606 0 UDSFAEKRVUSQDD-UHFFFAOYSA-N
"5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" 10.99870207 192.0634186 C01295 0 0 VKPFEZAOAAZDPP-QCNSFQOVSA-N
Monomethyl sulfate 7.290969404 111.9830385 C02704 0 0 JZMJDSHXVKJFKW-UHFFFAOYSA-N
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 3.407004155 214.1204952 0 HMDB0030984 0 ZHNHBUOFMLNZNN-UHFFFAOYSA-N
ancymidol 3.358098323 256.1212434 0 0 0 HUTDUHSNJYTCAR-UHFFFAOYSA-N
Glutamate methylester 7.648212475 161.068789 C05016 0 0 SEWIYICDCVPBEW-BYPYZUCNSA-N
Nitroethane 8.5358778 75.03201556 C01837 0 0 MCSAJNNLRCFZED-UHFFFAOYSA-N
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 3.233059035 225.1001119 0 HMDB0142154 0 BQHWFYPBSKGBMV-NSHDSACASA-N
malyl alpha-D-glucosaminide 11.6486512 312.1169081 0 0 LMFA13010058 DFSUVSNIIHLGAX-NKQVSKEESA-N
2-amino-2-deoxy-isochorismate 10.56968117 225.063753 0 0 0 OKLGKGPAZUNROU-UHFFFAOYSA-N
Oxamate 11.44370825 89.01123844 C01444 0 0 SOWBFZRMHSNYGE-UHFFFAOYSA-N
Plaunol D 7.996141663 374.137169 C09168 0 0 PNFZVLPHKKVBRI-NZMLQMEOSA-N
Uplandicine 8.895045132 357.178633 C10412 0 0 IHRIHUJNKKMIDN-YYGKBEQOSA-N
Vinylacetylglycine 6.040685357 143.0582114 0 HMDB00894_HMDB0000894 0 UKISAGFGRDHYFO-UHFFFAOYSA-N
N-Acetyl-D-glucosaminate 9.778914998 237.0848942 C01133 0 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N
N-Acetylanthranilate 5.698788177 179.058232 C06332 0 0 QSACCXVHEVWNMX-UHFFFAOYSA-N
nocardicin G 10.74501333 385.1267412 C17355 0 0 SAVAPYNOQXYBJS-UHFFFAOYSA-N
DG(11D3/11M3/0:0) 2.527697487 686.5125996 0 HMDB0116371 0 PTWHNJRPEBLMDS-QNGWXLTQSA-N
Albomaculine 6.028011767 345.1575503 C08515 0 0 OXFLPPXWFHSXSK-XNRPHZJLSA-N
Amidosulfonic acid 18.95826391 96.98337337 0 HMDB0034830 0 IIACRCGMVDHOTQ-UHFFFAOYSA-N
Phyllospadine 8.662341614 383.13623 C10609 0 LMPK12111158 MHPSUMPGWBYSSV-UHFFFAOYSA-N
Acetohydroxamic Acid 11.44266879 75.03201701 C06808 HMDB0014691 0 RRUDCFGSUDOHDG-UHFFFAOYSA-N
Apiole 2.589954874 239.115786 C10429 HMDB0033776 0 QQRSPHJOOXUALR-UHFFFAOYSA-N
glycero-L-galacto-Octulose 11.04195908 240.0845305 0 HMDB0029954 0 HYWDXGGHANXDIV-UHFFFAOYSA-N
Azelaic acid 8.828156153 188.1048139 C08261 HMDB0000784_HMDB00784 LMFA01170054 BDJRBEYXGGNYIS-UHFFFAOYSA-N
Bile salt 3.461703339 408.287598 C01558 0 0 BHQCQFFYRZLCQQ-UMZBRFQRSA-N
N4-acetyl-N4-hydroxy-1-aminopropane 17.01412985 132.0898769 0 0 0 GESGFMPICZBILN-UHFFFAOYSA-N
glutathione sulfinate 10.93878337 339.0737392 0 0 0 DMAPAHUEYHXRFI-WDSKDSINSA-L
Trifluoroacetic acid 11.28233414 113.9928803 0 HMDB0014118 0 DTQVDTLACAAQTR-UHFFFAOYSA-N
(2-hydroxyethoxy)sulfonic acid 9.660702727 141.9935855 0 HMDB0131295 0 GAPYETXMWCTXDQ-UHFFFAOYSA-N
6-formylpterin 7.357145004 191.0443219 0 0 0 LLJAQDVNMGLRBD-UHFFFAOYSA-N
N3-hydroxyethylcytosine 14.37594931 155.0694728 0 0 0 ZAGKTYWNXIFDQK-UHFFFAOYSA-O
"2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}acetic acid" 7.939393086 255.0743364 0 HMDB0131458 0 YOCUZTRAFVYAPT-UHFFFAOYSA-N
"5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate" 2.849279192 240.1361788 0 0 0 PTOAZNZPJAHUEF-QISWUMQESA-M
alpha-Irone 2.919906256 206.1670439 C09690_C11350 HMDB0035631_HMDB0061831 0 JZQOJFLIJNRDHK-CMDGGOBGSA-N
P-DPD 11.46406423 212.0086291 0 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-N
Chlorate 11.31637025 83.9613832 C01485 HMDB0002036 0 UFWVEDMWKRGJKF-UHFFFAOYSA-N
"GDP-3,6-dideoxy-D-galactose" 9.730748291 573.0875001 C05136 0 0 GRUFZTGABLSDFG-PHMHICHTSA-N
N-Nonanoylglycine 3.442616675 215.1521565 0 HMDB0013279_HMDB13279 0 JXDFEUKNHBHUCP-UHFFFAOYSA-N
N-Gluconyl ethanolamine phosphate 11.41220408 319.0669143 0 HMDB0032294 0 JNXDTQSHHDGYGF-JRTVQGFMSA-N
Rishitin 5.791560364 222.1619673 C09715 HMDB0035593 0 XSCYYIVXGBKTOC-UHFFFAOYSA-N
4-Hydroxyhexan-3-one 3.44007224 116.0837399 C02948 0 LMFA12000029 SKCYVGUCBRYGTE-UHFFFAOYSA-N
Longifolonine 3.460159175 314.1267832 C09569 0 0 XUPKMHYGWVWELF-UHFFFAOYSA-N
"2-Deoxy-2,3-dehydro-N-acetylneuraminic acid" 10.2436557 291.0955108 C04580 0 0 JINJZWSZQKHCIP-IUSKBOIHSA-N
2-Octenedioic acid 8.796972911 172.0735796 0 HMDB0000341_HMDB00341 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N
1-thio-beta-D-glucose 7.038103358 196.0405629 0 0 0 JUSMHIGDXPKSID-UHFFFAOYSA-N
"2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid" 6.01906734 239.0794366 0 HMDB0131468 0 UFBSPOIKQBQXCT-UHFFFAOYSA-N
Succinyladenosine 11.08286591 383.1075968 0 HMDB00912_HMDB0000912 0 VKGZCEJTCKHMRL-VWJPMABRSA-N
"3a,7b,12a-Trihydroxyoxocholanyl-Glycine" 6.019127426 465.3091321 C01921 HMDB0032596_HMDB0000331_HMDB00331 LMST05030007 RFDAIACWWDREDC-IFZPJRIXSA-N
Secobarbital 19.47486098 238.131811 0 HMDB0014562 0 KQPKPCNLIDLUMF-UHFFFAOYSA-N
"2,7-Anhydro-alpha-N-acetylneuraminic acid" 9.719337514 291.0955123 C04521 0 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N
coptisine 10.27812322 319.0838828 0 0 0 XYHOBCMEDLZUMP-UHFFFAOYSA-N
Orotidine 9.886396586 288.0594507 C01103 HMDB0000788_HMDB00788 0 FKCRAVPPBFWEJD-XVFCMESISA-N
Norepinephrine sulfate 11.34162435 249.0307652 0 HMDB0002062_HMDB02062 0 CVJMZWLHUCMEKO-ZETCQYMHSA-N
p-aminobenzoyl glutamate 11.29775248 266.0903354 0 0 0 GADGMZDHLQLZRI-UHFFFAOYSA-N
Adrenochrome 3.446422227 179.0582579 0 HMDB0012884_HMDB12884 0 RPHLQSHHTJORHI-UHFFFAOYSA-N
N-(4-oxoglutaryl)-L-cysteinylglycine 9.85084237 306.0522591 0 0 0 PMIVQUCENWNWHX-YFKPBYRVSA-L
"3,4-Dihydroxybenzylamine" 6.193051423 139.0633594 0 HMDB12153_HMDB0012153 0 YFMPSMITLLBENU-UHFFFAOYSA-N
N-Benzyloxycarbonylglycine 6.036319372 209.0688346 C03710 0 0 CJUMAFVKTCBCJK-UHFFFAOYSA-N
N-Acetyl-L-methionine 6.028331604 191.0616591 C02712 HMDB0011745_HMDB11745 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N
Glycerophosphoglycerol 9.920857027 246.0504923 C03274 0 0 LLCSXHMJULHSJN-UHFFFAOYSA-N
Cyclic ADP-ribose 10.41072542 541.0611518 C13050 0 0 BQOHYSXSASDCEA-KEOHHSTQSA-N
kifunensine 10.99562922 232.0695928 0 0 0 OIURYJWYVIAOCW-RWOPYEJCSA-N
Iminodiacetic acid 11.55440347 133.0375415 C19911 HMDB0011753_HMDB11753 0 NBZBKCUXIYYUSX-UHFFFAOYSA-N
Phenolsulfonphthalein 6.01792852 354.0560648 C12600 0 0 BELBBZDIHDAJOR-UHFFFAOYSA-N
METABOLITES_END
#END