#METABOLOMICS WORKBENCH carlo_g_20240423_214000 DATATRACK_ID:4793 STUDY_ID:ST003179 ANALYSIS_ID:AN005221 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 POSITIVE
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
4-Guanidinobutanamide 63352.57031 57822.82813 74283.78125 71880.6875 79591.09375 115160.5391 92603.64063 107034.2031 83428.6875 116307.8281 118198.1797 107812.0391 122547.9766
Carglumic acid 71643.24219 72272.46094 70356.3125 56382.83984 74388.3125 64847.53906 166749.0156 131633.3906 146738.7813 237070.375 224724.3594 255449.9219 273675.375
Gamma-glutamyl-L-putrescine 73073.58594 58307.06641 47736.8125 46895.32422 50284.89063 65502.59766 51630.71484 44801.11328 40650.68359 46365.08594 44920.91797 44906.71094 56171.19531
Gamma-Glutamyl-Se-methylselenocysteine 80358.21875 87149.92188 106491.6953 85351.03906 84792.57031 88283.3125 194861.9375 180370.6875 163206.3594 297677.4063 335887.5313 277400.7813 247470.8594
2-Keto-6-acetamidocaproate 85152.84375 82657.83594 156133.5469 128531.9063 83020.33594 169714.0313 125604.2266 183454.4844 182316.125 167819.3281 195561.5625 97783.35938 157344.1094
"3-(3,4-Dihydroxyphenyl)lactic acid" 106038.1797 96649.28125 92472.08594 82398.5625 84999.78125 89683.19531 108894.1328 81105.15625 104408.4922 131344.6875 115922.3906 146545.5625 90333.26563
Homo-L-arginine 113152.0938 121482.7109 119530.6016 132645.5938 124467.2969 137308.9844 421329.2188 356081.1875 406990.2813 622277.75 708341.25 635813.375 655588.6875
Imidazoleacetic acid 160468.2656 128792.4766 125626.0156 151587.875 159090.4375 122509.1016 201444.7813 159547.8906 194865.7344 161786.5781 159362.7813 206891.4844 152793.8125
4-Guanidinobutanoic acid 175485.625 216521.1094 184177.2031 201120.8281 183321.4844 189424.875 251208.0313 268428.8438 222883.3438 230724.7656 293951.1875 289925.375 311633.7813
O-Succinylhomoserine 177384.7969 143544.375 154940.1875 151322.8438 181695.4844 186954.4844 353196.9688 304920.8125 263807.1875 542495 502244.625 518203.375 539757.3125
"3,4-Dihydroxymandelic acid" 201378.6406 186862.0313 172079.9375 241003.625 248087.4844 345107.2813 83602.51563 140346.4219 0 206494.6406 0 155260.8125 113888.625
1-5-diazabicyclononane 203945.7813 230097.75 225513.2344 269812.2813 286203.125 329333.3438 255425.8594 201643.4063 250309.7656 166831.4844 173931.9063 174280.4531 171642.9219
N(6)-Methyllysine 210675.0938 183576.4219 174164.6406 203182.8281 191133.9063 164901.3125 421304.0625 263658.5313 315113.6875 412495.9375 321673.9375 319129.3438 320163.0938
Epinephrine 226290.4844 271099.1563 286938.4063 220542.4375 136211.7344 361985.0938 233692.7031 236287.0781 380396.9375 324179.6563 442242.6875 430153.2188 631282.0625
4-Acetamido-2-aminobutanoic acid 231241.6094 184011.2969 272185.4063 171363.0938 194085.25 242883.0469 382202.7813 368390.5313 356637.5625 656670.25 721249.1875 619363.75 586329.3125
2-Oxoarginine 300800.1563 323820.9688 332955.9063 275980.1875 322969.2813 346025.5625 412809.9688 381149.2813 385823.5938 507674.875 527068.75 594650.125 562259
N-Acetylisatin 342002.1563 0 0 281502.7188 229319.4219 693548.875 0 182021.5938 0 0 0 0 0
1-Pyrroline-5-carboxylic acid 367746.1563 426745.9375 431720.0625 379876.375 433277.1875 455949.9375 375259.9063 475852.1875 372433.5938 370381.0938 361905.4063 443453.9063 423134.7188
"1,2-Dihydroxy-3-keto-5-methylthiopentene" 394751.4375 325141.0625 398439.7188 365765.3125 347714.9375 358628.7188 619729.375 730178.6875 687643 939570.625 861089.0625 816377 836366
N6-Acetyl-N6-hydroxy-L-lysine 401836.6563 402146.1563 397636.625 414530.5938 380678.7188 439296.6563 433955.2188 318665.75 399824.0625 412622.875 362988.4375 362237.9375 436345.75
Aminoacetone 403124.5625 689818.375 444540.0625 522437.9688 410390.4063 452467.9375 1038294.75 1119158.125 1146938.75 736847.1875 652436.5625 854958.375 1040618.75
Benzoic acid 432263.1875 446452.0938 476160.0625 566273.0625 515607.5 510177.6875 496069.1875 460747.3438 487570.9688 514888.125 388341.1875 442860.2813 464544.4063
5-Amino-3-oxohexanoate 438097.4688 492722.5625 497646.4375 483811.7813 449678.75 422860.7813 442327.9375 384373.8438 476743.4063 385669.1875 512205.0313 414445.7813 528391.25
N-acetyl-L-2-aminoadipate(2-) 462496.2813 307309.2188 273796.2813 300675.5625 385403.7813 291367.0313 363887.5313 336894.125 298760.375 476426 388755.4063 219218.1406 342834.25
Se-Adenosylselenohomocysteine 465971.5938 395011.3125 872374.3125 644115.9375 505513.875 1011149.875 0 197359.4844 0 0 0 0 0
1-Methylhistidine 482548 608886.625 604763.9375 604238.25 512474.4688 565090.125 705294 753196.75 819106.5 845701.125 988079.8125 948566.5625 925463.25
N6-Acetyl-L-lysine 522033.125 466938.625 437099 567581.1875 547410 565630.375 681963.4375 690059.5625 629240.875 855221.625 972615.875 932752.375 845543.4375
Dopachrome 544710.25 871440.3125 1020607.438 780835.6875 932702.0625 935183 684951.0625 932215.4375 1094402.75 465657.1563 710028.9375 799713.0625 853106.3125
Methionine sulfoxide 705842.5 686946.9375 827318.1875 715313.25 666587.4375 788141.5625 723007.625 766209.4375 747035.6875 716613.9375 642731.0625 742732.5 759461.875
Ergothioneine 901499.5625 1258377.625 1543249.625 998130.3125 690277.0625 450626.5313 1645904.625 1421757.125 1567383.75 1119085.875 1877166.875 1258807.875 1411855.5
Histidine 913749.6875 1212593.25 1882154.375 878764.125 1195515.5 1482200.875 1493671.5 2003753.875 2298782.5 2993591.5 3185254.5 3440197 4693575
Acetylhomoserine 1165912.375 895700.5625 809085.125 655307.25 686899.0625 759390.3125 1173793.5 1270049.875 1042021.438 1539752.125 1410545.75 1691839.25 916758.875
Serine 1470614.25 1304270.875 1581890.25 1490495 1621796.5 1530606.125 1487391.75 1378369.5 1505942.5 1798195 1699933.5 1490085.5 1773251.875
Oxidized glutathione 1693008 1102117.375 1079531.25 1717360 1462380.25 2104534 1065035.75 1223673.75 1039024.688 1979096 1519307.625 1535164.625 1665986.375
Citrulline 1758855.625 1768421.75 1810543.25 1746211.25 1854532.375 1685485 1767875.625 1581903.375 1787312.875 3227303.75 2812464 2754946.25 3491807.5
5-Hydroxy-N-formylkynurenine 2399927.5 3587003.25 3864693.75 3077723.25 3486538 3667563.25 3756294 4559847 4815998 3185337 4530625.5 4966286.5 4360677
O-Phosphoethanolamine 2998460.75 2907693.25 2847161.75 2965208.25 2952112.25 3071123.5 3583893.5 3298550.75 3631610.5 5420720.5 5249537 5121076.5 5187685
1H-Indole-3-acetamide 3560858 1930317.75 1569795.75 4039156.75 4115419.25 6640576.5 1102985.125 2272769.75 1343572.625 2023010.75 1459660.5 1965841.75 1975527.375
Tryptophan 3713314.5 3873914.25 4672361 4887726 4802859 4453751 7330578 7058868 7906302.5 7951304 7871523.5 7918504 7891552.5
"(2R,4S)-2,4-Diaminopentanoate" 3740485.25 2866562.25 3107482 3574223 3086604.75 3143824.75 3739266 2865788.5 3319431.25 3631140 3274235.25 3631323.25 3033218
CMP-2-aminoethylphosphonate 4587685 4720917 4186129.25 4653743.5 4601719.5 4806043 5377054 4949928 5037847.5 3160313.25 3018413 2992022.5 3020845.75
"Lysine 1,6-lactam" 4829000 5135941.5 5297225.5 5047433 4074205.25 4927412.5 4454063.5 4957525 5131844 4525810 4989384 4615028.5 4815760
N4-Acetylaminobutanal 6099763.5 4175990.5 4250493.5 6371026 5931262 6483485 6390924.5 6593099.5 5805839 6783342.5 6691045 6601947.5 6956732
Carnitine 6257639.5 6445635 6798447.5 6616299 6722228.5 6563940 7090471.5 6202309 6689687.5 6824086 6754496.5 6488868 7295512
Lysine 6282698.5 6104705.5 6305512.5 6473186.5 6263894.5 6730905.5 19332102 16066301 17394676 39523340 34213816 34923116 35483752
Asparagine 6935396 6608734 7302064.5 6594570 7035087 6681106.5 6728781.5 6336114 6559658 8917824 7165617 7404176.5 8633504
Methionine 7837654 7415668 8638113 10214564 10069206 10560905 6668101.5 6594656.5 6963072.5 5923820.5 5420492.5 5134894.5 4933716.5
Histidine trimethylbetaine 8494006 10058853 8956978 8582828 8890834 9189387 9210604 8238135 9746346 9072493 8950183 8685820 8717865
Alanine 9722775 9196097 9518493 10254085 9512395 9540995 8957909 8904524 9477572 9042400 10016112 9215549 9857662
gamma-Glutamylcysteine 9758772 8705673 9947921 9659336 10326289 8796892 6160671 5816640 6263061 5716179 5587888 4833911 5709662.5
Phenylalanine 12660971 12219153 13768140 17223122 18338906 19067760 21904416 20856072 23162294 26472796 24774380 25218752 24674494
Acetylcarnitine 12774373 13472794 12815604 13977111 13675474 13276150 13910610 12405904 14728497 12770909 14036910 12830521 14280840
Threonine 13021704 11762571 12701144 11531948 12423557 12567189 13821328 13465449 13554764 16984286 17309494 17535358 17813512
Dopa 14071157 13625014 12805977 14414035 13599701 13142707 11525967 13861862 11922765 15288662 12038945 13810474 13084196
Phosphonoacetaldehyde 14706743 14184590 14537178 15381188 13931617 13898424 17109300 15326002 16548210 14997399 12966180 13846162 13330863
Adenosylhomocysteine 16828132 15319953 15608758 16851830 16405163 15761808 27436448 24866776 25742812 31351334 29603746 28397540 30696214
Isoleucine 17886314 18545698 19711762 24128056 23579172 27594804 22048910 24717530 26159990 25842858 24541426 25305942 23405288
Pipecolic acid 18711196 18174480 20187708 25717950 26992400 28286106 76567792 63095744 72869080 164180128 155151696 155110208 166211744
5'-Methylthioadenosine 19450028 21790332 22938416 20637162 22721438 25287218 44341196 46024768 51609900 36954852 44328952 49840992 55487864
N-Acetylputrescine 22079610 22339430 23472276 20564718 20944826 22856610 23454410 20357520 22566108 23724858 21650522 20407412 22214912
Valine 29579496 28192878 30088462 29333380 24753296 25859188 30698240 28486538 30038620 30699666 29029098 27106602 27372774
Leucine 41594488 43799236 49640544 58749836 53665356 55557140 45181460 45012876 51130392 38190176 35630176 34722688 36125532
5-Aminopentanoic acid 42615108 41780808 43590396 49455304 45977084 47319120 59585552 60425844 57203188 66679984 67028820 64863924 65149484
Arginine 47332000 41674420 45323492 44209100 41856532 42621568 55764800 51210716 54921128 73930736 70385352 72299680 72165392
"N6,N6,N6-Trimethyl-L-lysine" 76431264 70357736 70173920 69058744 68154648 69733368 92875704 85560360 87081128 110777576 102936848 105657280 108897000
gamma-Aminobutyric acid 100821336 94122136 114781672 124807384 125167632 136730384 93056648 93090496 98023296 100823208 93858976 91136416 105775960
Glutathione 104967144 113418520 123713920 112058608 104838488 96027456 189230816 164448688 181707568 199932272 239699968 222976096 232858512
Proline 136602608 123737440 132565648 158567504 162193008 176694320 211583248 198162576 202596496 276702624 261196432 261598976 264961056
Creatine 225822928 225016496 231983024 240406560 230394928 227882160 224798304 221749040 225926976 214993520 233583200 219559024 222014480
Glutamine 271954528 246007200 271442368 284443200 264690496 277231072 240224544 225145024 228327888 237932496 227426352 227467536 215894768
Vindoline 60688.38281 62901.83594 0 58944.69141 45036.96484 50212.02344 184229.2656 151863.625 163311.125 367513.75 372459.875 385934.7188 369315.8438
O-methylandrocymbine 72370.30469 56116.17578 55745.96875 68015.61719 54119.31641 39993.49609 176839.75 149820 133089.0781 291956.125 288898.7813 226749.25 213872.8125
Lupinate 183170.5781 159548.25 204565.0625 142718.7188 191631.625 180334.7188 184972.7344 163702.4531 160809.9688 192360.1563 150235.625 145878.5156 166819.2031
Demecolcine 371484.4688 306841.4375 331964.6875 360052.8125 379600.0313 480185.3438 390392.2813 307111.3438 331578.0625 479880.2813 265735.125 331708.375 292179.4375
Codeine 540524.1875 544453.4375 441952.4688 537868.1875 484862.5 595482.8125 328705.9375 267204.2813 279084.4063 226076.7813 198552.8125 206382.8438 217952.6406
Senecionine 588528.75 668185.4375 588596.25 657100 602182.6875 590075 787703.9375 669003.75 860426.875 1163590.375 1458368.875 1817403.75 1102689.125
Anaferine 1387768.625 1468506.625 1429711.375 1457956.125 1453088.125 1449426.75 1396103.125 1373501.25 1454210.75 1475949.625 1433914.5 1436950.5 1575463.75
Ajmaline 4287965.5 6457809.5 6221943 3989901.75 6296786 4954129.5 4013980.25 5673921.5 5648022 3576604 5646932.5 4857034.5 4797794
Slaframine 6829594.5 6804555 6849287.5 6917454.5 6393633.5 7038900 7299755 6114260 7016764.5 6576252.5 6895524 7002397 6957234.5
Galactose 1-phosphate 52381.05859 65081.49219 71417.55469 46942.18359 75322.76563 83627.50781 44114.94141 54171.11719 57049.78906 72303.53125 66365.11719 68950.86719 59586.83594
Erythrose 4-phosphate 100070.0469 138918.4063 95704.33594 86280.83594 115000.2813 90749.1875 0 67779.73438 0 0 0 0 52236.05078
Acetyl-CoA 203779.9375 213024.4063 183162.3906 211827.7031 226132.7031 210608.7031 207835.3906 184001.3438 232562.7188 251391.875 220779.4375 236450.0469 205694.9688
4-Hydroxybutyric acid 361198.6875 559177.0625 484269.8438 425332.25 448533.4375 413110.5 0 461398.9688 0 0 0 432382.3125 0
N-Acetylmannosamine 555613.8125 515917.3125 532404 644977.5625 552053.75 524601.3125 650383.4375 562973.5 680652.5 645021.1875 737469.5625 617347.8125 648332.875
Thiamine pyrophosphate 871206.6875 798702.4375 755193.8125 771210.5625 733251.5625 883321 1557343 1437051.25 1307916.25 2984116.5 2986166.25 2894035.75 2697517.75
Butyric acid 1921728.875 1133703.375 2333287 1883661.875 1883582.625 2904450 1479334.875 2619205 1225741.875 1503385.625 1399934.375 2097414.75 1832961.75
ADP 498400.2188 471082 494994.7813 551420.75 507400.6563 554166.8125 1301234.5 1114761.125 1020018.938 2745604.25 2441110 2988386.75 2495667.75
PC(38:6) 966590 862717.875 768325.8125 958954.0625 957462 1045706 1076846.375 937868.375 1081090.75 1176550.625 1181534.875 1220327.625 1082525.75
PC(32:3) 1021626.188 983314.3125 1183128.75 1192450.625 1242307.5 1363107.125 2049053.875 1887858.25 1981333.5 2016148.625 2360450 2695728 2301923.5
PC(40:7) 1817945.25 1348040.25 1619643.5 2863870.5 2746979.75 2582949.75 2490088 2888270.75 2601880 1938829 1951803.375 2550439.75 2588918.75
PE(33:0) 2370275.75 2468004.25 1944935.625 2361138.5 3429900 2498000.25 4041588.75 2935383.25 3706004.75 4287024.5 3528026.75 3357576.5 2642590.25
PC(35:4) 2806710.75 2208860 2437239 1903368.125 2618168.25 2037439.125 2861618.5 1399737.875 2839693.75 2791717.75 2630937.75 2887208.25 2304366.5
LysoPC(18:1) 2828952 3237621.75 3202315 3137472.25 3103562.25 4237648.5 2766478 3636427.5 2938950 2589613.75 3405104.75 3049072 3504322.5
PC(38:5) 2994923.25 2749524.5 2866045.25 3541537.5 3369670.25 3928713 3488805.5 2834501.25 3426320.75 3883014.25 3885536.5 3825191 3363494.75
PE(38:4) 5333697 4944857.5 4988973 5128096 5145255.5 3230074.25 5578934.5 3292145.5 5273384 5926431.5 5951304 5541428.5 5524428
PC(40:6) 5934985 5132315 6571716.5 6162250 5871131.5 6472676.5 6189330 5355107 5838599.5 6609113 6522401.5 4738034.5 6729287
PE(34:0) 6528169.5 6053887.5 6124016.5 7128591.5 6486818.5 6535134 6530996 5613258.5 5823165 7903408.5 6952175 7651751.5 7165816
PC(30:0) 8230758.5 8266485 6983131.5 8718849 9670576 8889411 9071021 9488585 9170471 10135988 9762106 10663725 9360573
PC(36:5) 8807426 8913270 8408987 9548174 9174188 10055142 10639217 10488412 10366175 10457008 11438812 12725920 11502232
PC(38:3) 9015292 9436994 8051357 9074349 8796087 9629681 8124627 7735929 8286060 8289680 8709609 8782748 8770396
PC(40:5) 9117536 7928114.5 7473400.5 8269151.5 8572371 8596195 7443851 6642232 7574943 7674134.5 7523500.5 8742606 7803577
PC(33:1) 9726172 9421865 8306569 23373660 24367780 24548170 29990260 21474540 32046924 32808298 32605590 18987566 35258488
PC(32:0) 14429214 14234748 13471021 14355797 15014928 14887587 16058413 9040501 15104113 18359982 15311208 16312134 16315324
PE(36:2) 15421750 16096485 15092539 15636559 16388975 16047347 18569256 12776272 17325872 19907116 19349186 20683226 19061642
PC(38:4) 20287408 18829122 18873190 20409494 20153730 20897312 18501088 17309148 18489166 19505876 19960280 19100560 18157864
PC(36:4) 29870420 36094316 32360046 39293508 38094232 37414656 31049714 34243808 39896020 32405034 36887556 33967612 30680804
PE(34:1) 31786264 33189238 34534316 33603232 33366458 34188664 36319972 23019818 33388162 37026764 34208088 33652296 33839148
PC(32:1) 46062424 46863432 47356580 45221224 43329696 37005024 52529588 44560268 53153832 79250832 68730408 77578144 74183240
PC(34:1) 74136832 71092048 67516272 295264704 279943136 297979872 346531616 241455888 305441760 334520352 309534784 341150720 305063872
PE(35:0) 95728968 96898688 96208472 95808016 99656096 98949728 96088424 68463648 94839208 95379000 94342704 94838904 94393872
PC(34:2) 117080736 107165416 102750048 110797816 113759384 123437200 128709264 114003568 125089432 133971520 135241280 148929984 134529024
PC(36:2) 131420208 123195944 117226984 124030344 129070656 135336352 129568128 110338104 129577328 133838448 135219792 140308592 130061360
PC(36:1) 248660800 240039280 237491008 235812288 243683568 249662256 241672480 194081968 222103952 251143472 236972016 235899568 224310848
LysoPI(13:0) 76739.73438 39315.97656 69725.3125 80364.07813 104909.7266 91434.96094 400829.4375 380817.5625 318839.0938 838827.6875 892849.875 857947.9375 737054.125
Heterophyllin 78669.35156 115907.5859 118995.8281 55283.90234 79814.07813 73254.89063 95791.84375 97356.09375 104074.3281 66330.60938 149712.7031 78227.96094 89699.80469
LysoPE(14:0) 112100.8516 98257.69531 116948.3906 104064.1094 139801.7813 139979.2656 164192.3281 132327.3281 162319.9375 138550.6719 0 116533.8281 122547.7188
LysoPC(14:0) 135018.5313 126839.0469 123111.3906 118721.0781 130010.7109 167191.3125 204966.2969 138178.9844 200965.6406 205208.4531 249325.2344 192613.1406 252574.875
Isosophoranone 184234.9063 143238.6094 163296.2656 175242.1875 168269.4375 206483.5 165208.5938 184955.2813 198627.9688 203700.75 195936.5 199417.2656 186830.0313
Majusculoic acid 190246.2813 122684.1406 176050.4844 147852.7188 129733.2266 184214.9219 155102.1406 158729.1719 192833.8906 320923.9375 246322.1563 199522.0156 233891.9688
Licoricone 225882.4688 268283.0625 382841.0938 276735.4688 335356.4063 380497.5938 342891.9688 426201.125 506026.875 485916.5 479221.0313 545663.375 652008.25
Sphinganine 1-phosphate 273049.2188 332713.3125 313439.1875 302822.3438 267957.1563 239174.5625 291855.8438 202640.625 341437.2813 433549.2813 291391.125 227648.4063 413129.625
LysoPE(18:0) 275557.125 262371.3125 309826.0313 251583.3438 305463.8125 339132.75 376637.9375 276420.5313 357700.5313 285289.25 307149.875 262188.5313 413947.7188
PC(14:2) 304092.875 319400.0938 310248.5313 252562.9531 307801.0313 270527.5 462168.875 246507.875 465908.9375 305696.0313 315609.5 328986.4375 411840.6875
"16-bromo-hexadecadien-5,13-diynoic acid" 317999.8438 291832.4688 352402.0625 351089.8438 377289.2188 323879.5625 519114.8125 431319.8438 511723.1875 786159.75 722883.875 547344.625 727581.875
sn-glycero-3-Phosphoethanolamine 331668.5313 324226.0625 307043.3438 284668.8438 319355.2188 281016.9063 373023.5938 340365.5313 375907.1563 261966.6406 279932.3438 207617.2813 296965.7813
Mesuol 456761.9375 429693.375 490987.5625 525502.5 433782.25 464727.6875 393008.875 380241.2188 419613.9063 330304.75 361039.625 363147.3125 394992.3125
TG(56:8) 475012.6563 664585.625 608197.6875 516029.8438 621846.375 498581.0625 732863.75 353515.5313 588369.6875 761872.0625 738056.75 400378.1875 843553
LysoPE(O-18:0) 477494.7813 462860.9063 511385.2188 378379.375 455736.1563 455622.5 612389 367862.8125 706617.875 434692.9375 568293.8125 383402.4375 678572.0625
"2-Amino-9,10-epoxy-8-oxodecanoic acid" 499287.375 476388.125 472477 501739.9063 585059.125 513029.5313 494576.6875 485715.625 467934 432380.5 476203.125 520242.1875 488493.5938
2-Nonenoic acid 529035.25 714638.375 395947 1028353.375 678104.0625 449321.4063 664461.0625 830963.0625 705863.375 837765.875 821621.0625 586536.25 668713.5625
Diethanolamine 532519.8125 401086.1563 713225.625 617987.25 650775.5 827201.625 528275.375 393264.5313 797072.8125 403283.5313 546448.5625 507117.2188 426814.0938
LysoPS(18:2) 591354.125 594163.375 637999.5 692381.5625 582358.375 550572.1875 455209.9063 525254.875 532251.9375 0 0 0 0
PC(15:1) 633859.75 643488.75 693570.9375 562330.75 683413 788024.25 840167.875 604710.25 761047.375 711915.0625 782392.875 699993 964683.8125
TG(50:3) 636520.5625 506002.3125 687099.25 475895.8438 574192.8125 355978.375 984165.375 430516.5625 787237.9375 1065489.25 1331938.875 1553256.125 1945066.125
"3,4-dichloro-tridecanoic acid" 643689.125 610911.8125 572239.375 618777 547803.0625 327894.5625 1018771.25 802057.25 768724.3125 1271056.375 1180245.5 1178208.375 1127771.375
1-octyl-2-octyl-sn-glycero-3-phosphocholine 645291.5 730818.4375 673269.3125 594411.6875 691242.75 628449.6875 781087.4375 441364.7813 790715.8125 580493.3125 543487.3125 628773.5625 741884.6875
PE(19:0) 742491.125 785054.625 743441.625 682725.9375 740549.0625 841732.25 818330.25 493139.5625 765007.875 777491.3125 782392.375 756095.3125 1115012.75
Palmitoylcarnitine 800562.4375 709326.4375 781193.6875 707328.75 876865.625 875329.9375 659109.5625 690730.0625 645364.1875 477303.4688 404156.4375 541505.875 526970.125
DG(39:0) 836187 502148.4688 875484.5625 461070.7188 817252.5 572992.6875 674209.5625 685233.8125 892043.9375 599419.25 596454.5 510175.1875 348322.7188
PS(36:0) 847627.625 791385 677969.5625 852550.5625 1266373.875 967852.625 1600227.5 1233678.125 1126253.5 1616912.125 1737851.25 2091133.375 2022139.5
LysoPC(18:2) 869033.25 886273 1150358 882077.5 886425.5625 1145016.625 826261.0625 983736.1875 1019671.188 1057872.75 1097404 1002411.875 1069902.75
N-(hexacosenoyl)-sphinganine-1-phosphocholine 927862.3125 1143707.875 1193041.25 998957.375 1256049.25 1147459.625 1442794.625 560075.375 1033857.938 1663140.5 1278005.875 1346658.875 1303503.375
PE(P-20:0) 954471.6875 948755.5 961381.625 938073 792871.5625 900917.5625 856758.4375 1245602 940641.1875 786783.0625 786480.375 771901.875 769095.1875
3-Deoxyvitamin D3 981030.125 792841.3125 873627.3125 875014.375 938488.0625 915586.75 812917.6875 642711.0625 686544.5 725582.25 609522.375 799923.5625 748501.0625
PC(13:0) 1047795.5 1182551.5 1410438.875 1190632.125 1243977.875 1335923 1137287.625 1235781.625 1448281.125 626800.3125 789680.125 861962.125 795738.9375
PC(35:2) 1072806 1170736.75 1032315.938 1126776 1228209.375 1085961.25 1496105.75 1100541.625 1331309.75 1878320.125 1675324.875 1575500.625 1573689.625
2-acetyl-1-alkyl-sn-glycero-3-phosphocholine 1085717.75 1294110.25 1002418.813 1119726.625 1098945.875 1336996.5 903703.875 818939.6875 883318.0625 579915.0625 558843.3125 627782.8125 635802.5
2-Hydroxycaproic acid 1098684 620181.5 2019960.5 865537.25 778498.625 1211297.25 876164.4375 2127431.5 879914.4375 1273206.375 759132.25 1108782.125 1010110.5
PE(32:1) 1104063.125 891963 830968.0625 1048303.813 1050749 1065152 1300207.375 792533.25 1279780.25 1282681.125 1298988.625 1447774.5 1292108.625
PE(42:5) 1114559.75 1241834.625 1220667.875 1188389.75 1042596.125 1142931.375 1285877.875 1178107.25 1252313.125 1274395.125 1388848.375 1381820.5 1345283.875
LysoPE(16:0) 1292807.5 1226830.375 1395236.875 1025384.563 1309497.125 1441434.125 1716881 1303047.375 1748018.5 910448.625 1013216.813 1000161.563 1599090.5
TG(54:6) 1302020.75 1453756.5 1461451 1118060.875 1537424.5 1213967.625 1810876 777080.0625 1730237 2097420.5 1510014.625 1945625 2523790.5
PC(14:1) 1326748.125 1263988 1197629.375 1322012.125 1205585.25 1282894.125 1211363.625 1443803.5 1416797.875 970877.625 1250167.5 1192026.375 1172167.875
PE(P-40:4) 1334919.125 1446574.625 1337443.625 1208839.375 1348396.25 1238262.25 1176212.25 876185.625 1229414.375 1539829.625 1120129.375 1194249.75 1156288
1-O-alpha-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosane 1499430.125 1185527.625 989917.9375 1055629.25 977735 1034117.25 835225.375 678852.6875 1267544.25 949486.75 942424.5 861647.0625 730975.375
PC(33:5) 1507926 1741740.875 1108115.375 2300957.5 2446989.25 2181525 2259745.75 1697941.75 2026576.5 1866170.625 1954479.5 2181173 1761128.625
Nebrosteroid M 1560873.5 1772345.375 1580259.75 1728482 1936060 1960107.75 1574541.875 2075991.625 1669582.875 1243399 1466874.875 1330416.75 1291501.25
Enigmol 1650866.375 1850738.875 1856298.875 1606618.5 1917545.25 1646226 2206841.25 1038558.875 2203803.75 2172404 2013667.875 2071571.125 2341759
PC(O-16:0) 1683585.25 1865038 2056311.125 1550878.75 1751882.875 2116679.75 1433270.875 1630606.25 1524217.5 1081732.125 1073068.75 1358902.375 1456164.125
PE(P-40:5) 1701365.625 1894742.125 1818850.75 1749079.5 1825250.25 1999277.125 2031978.25 1039214.875 1531722.625 1627200.5 1607604.25 1736310.375 1569299.5
Tetradecene 1821437.25 1124089.25 1182542.125 2036199.75 1273946.25 2912441 1767750.125 1142428.25 1913302.875 1372278.25 2232548.5 1236447 2015982.125
PE(41:6) 1823379.75 1908563.875 1571705 1667888.875 1749111.375 2020892.625 2222374.25 1832367.625 1910739.375 2013889.25 2152562 2141801.75 2033755.25
SM(d44:2) 1919751.875 2083992.25 1972058.25 1833510.5 2233607.25 1609264.875 2292226 1043035 1898674 2459477.5 1916276.875 1869749.625 1989640.25
TG(54:5) 2032938.5 2304155.75 2578230.5 1958485.875 2168258.5 2049291 2710000.75 1235769.75 2559088 2966226.25 2825306 2769995.5 3706867.75
SM(d41:1) 2168610.25 2355702.5 2272955.75 2368905.25 2596598 2633122.75 2591335.75 1040325.125 2147046.25 3156817.75 2141748.75 2084679.375 2278664.25
PE(38:5) 2362504.25 2064330.375 2302385.25 5339418.5 5219506 5449462.5 4834681 3733271.25 5118613 4525211 4423906.5 3329638.75 2106901.25
PE(41:2) 2521869.75 2393458 2219851.5 2500707.75 2534997.75 2592484.75 2096650.5 1912424.625 2295622.75 2057910.5 2312386.25 2220078.75 1920141.875
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 2590505 2909951.25 2673073.25 2624055.75 2853796.5 2243439.75 3579256.5 2959431.25 3663992.75 5778866.5 4798220 5382910.5 4587436
SM(d36:1) 2813867.75 2286997 2473869.75 3202908.75 2942482.5 3009281.25 2692167.75 1882056.875 2659119.75 2721081.75 2506345 2697117.25 2251283.5
PC(29:1) 2907966 2538796 2422119.75 2686283 2505909.25 2883705 3329268.75 2374674 2905348.5 4105373.75 3875704 3593036.5 3672049.75
SM(d36:2) 2908243.25 3237098 3120797.5 3042172.5 3403616.5 3165556.25 2608602.5 2523322.25 2849725.75 2589280.25 2477788.5 2461168.75 2654292.5
PE(33:1) 2957693.25 2752341 2933650 2938846.75 2909835 2926224.25 4464257.5 3708184.75 4018406.5 6445927.5 6103660 6367875 6264163.5
PC(33:4) 2967553.5 2829185.5 2661305 3174033.75 3154364.5 3072643.25 3002557.5 2144324 3018276 2520640.25 2243776 2429708.75 2428337.75
VIM-II(d42:1) 3065648.25 1905991.75 2098827.25 2638505.5 2369540 2980315.25 1600347.375 1425375.25 1283199.875 1042565 871165.6875 1034298.063 603718.25
LysoPC(18:0) 3087517.5 3862496 3176484.75 3015376.5 3402036.25 3343002.75 1961740.25 2611847.75 2267235.75 1475583.125 1865068.25 1860372.5 1707708.125
PS(36:1) 3127639 3984838 3553305.25 3435045.25 4278301.5 4087870.75 4042157.25 2596835.5 4352181 5103314.5 4435209.5 5161085 5254336.5
Cer(d42:2) 3165441.25 3297581.5 3053915.25 2977426.5 3375364 3223252.75 3426710.75 1494314.125 3227114.25 3458725.25 3028366.25 3222919.5 3112346.75
LysoPC(P-16:0) 3241600.25 3780402.75 3541588.75 3366048 3341168.75 3402669.5 2795085 3327499.25 3191668.25 2012038.25 2211306.5 2452935.75 2522762.75
LysoPC(16:0) 3283792 4051801.75 3723662 3461700.75 3446315.75 3655542 3157516.5 3393180.25 3415110.25 2401605.75 2743680.75 2863455.5 3667798.5
PE(41:1) 3341963.5 3116569.25 3330381.5 3323260.25 3454547.75 3112210.25 3080119.5 3104030.25 3013241.5 3167491.75 3032116.5 2920962.5 2749630.5
LysoPE(18:1) 3358108.75 4136192.25 3531075.75 3684571.75 3375981.25 3922926.25 3715812.75 4197426 3851274.25 2730418 3658716.5 3436249.75 3287145.25
SM(d32:1) 3714235 4011363.5 3483390.25 4141110.5 3777888.75 3354341.25 3167074.75 3699192.75 3798213.75 3441600.25 3295735.25 3101299.5 3174901
PC(31:2) 3842753.75 3751816.75 3435304.75 4210537.5 4125985.5 4287501 3854097.75 2472281 3558194.75 4722733.5 3847258 4026175.25 3523854.75
SM(d40:2) 3984223.75 4407355.5 4180837.25 4143094.5 4369117.5 4868888.5 3803598.75 3311126.5 3777604.75 4039900.5 3491947.25 3688947 3523116
PS(38:4) 4361669 4601287.5 3682162.5 4032187.5 5300623.5 5180109 3940460.5 2743965.75 4081241 3373008.25 3665207.5 3671029.5 3812135
PC(32:2) 4577306.5 4153697 2484338 4708700.5 4520845 4862040.5 7126300.5 6898098.5 7070912.5 9125820 9070067 9265821 8819255
PC(35:1) 4701670.5 4290905.5 4080252.5 4561982 4500538.5 4858138.5 5332422.5 3864846.25 4900190.5 6407200 6322707 5835461 5571400.5
2-Aminoheptanoate 5728359 6132598 5941525.5 6149699 6364376 6089829.5 6810663.5 6052556 6049425.5 5939364.5 6030899 6168676.5 6848275
PE(P-38:4) 5820230.5 5363921.5 5497159 4994431.5 4260572 5096080.5 4202053.5 3083371.5 4500503.5 4104518.5 3696146.25 3242454.25 4765210.5
PE(O-38:5) 5820230.5 5363921.5 5497159 4723842 5594959 5332850 4800979 3360591.75 4500503.5 4992110.5 4205178.5 4470794 4136356.75
PE(P-36:1) 5897528.5 6444883.5 5243967.5 5505420 5731744 5822962.5 5489246.5 5079218.5 5311831 5170250.5 4897815 5257192.5 4897226
PC(33:3) 6033605 4774210.5 3706399.5 6839365.5 7404085.5 6935062 3769796.25 3241132 2437438.25 5009735.5 7858595.5 7288902 7582186
Termitomycesphin A 6370623 5478832.5 5055171.5 6085107.5 6055983 6330838 8054689 4781117.5 6703073 10913928 8337353.5 9073355 8084179
PE(36:1) 6391998 7145331 6764637 7115961 7773391 7722783.5 10097349 5966484.5 8751463 12718036 11051359 11621528 11015204
PC(35:5) 7924399 8022725.5 7645680.5 7202002 8503776 8539045 7839108.5 6137365.5 7938686 7554514 7700908 8726618 7140668
PE(37:3) 8109894.5 7962346 6396063.5 7310124 4763294.5 4615232.5 11679281 10456896 11419518 11746064 13666777 13834196 12628128
SM(d40:1) 8580264 8712167 8448306 8422518 9469196 8719382 9265086 3779696.5 8128491.5 10244492 8281163 8052617.5 8183146
PE(41:5) 8698908 8270895 7086208.5 8241253 8513601 9239614 8465473 7795870.5 8655153 6933661.5 6386601 9102951 5713804.5
PE(36:4) 8978341 8575235 8196282 9006067 9307187 9897204 9283737 6835240 8789192 8242435.5 8162291 7866024.5 7635878.5
PE(38:2) 9273932 7970544.5 7467504 8086166.5 8791841 8884175 9524363 8883630 9770402 11375315 11043850 11355584 10113936
PE(41:4) 10016512 9333047 8151961.5 10901564 9872543 11099831 9557154 7421488 9272767 6196836.5 9099786 6366907.5 8982841
tridecadienoic acid 11438091 892363 10713529 725143.6875 8121181.5 5610322.5 3072708.5 833424.9375 25605354 5642716.5 6671801.5 6574601.5 8921230
PE(35:1) 12474879 8445731 12153013 13751955 13564860 15460813 21601282 15586779 19290712 28288140 25642540 27311910 23800912
PE(34:2) 16070596 15589210 15325173 13900362 15386453 11019985 15242205 12831911 14627682 14082783 13901505 13808586 13164509
Citicoline 18738814 18867278 19387880 21066124 21956540 20596530 34774536 32509202 31309776 67452592 73610000 73222920 75659432
SM(d42:1) 20521760 21390674 20979436 21920774 24303906 23698668 25019042 8122404.5 21120810 29352642 22959734 21553902 22540320
PE(39:4) 29645764 29723254 26812420 32267556 30698738 32509372 31938210 34243808 32161558 34114804 37969332 36894236 35263704
PE(38:1) 35588152 35492676 34095528 34767424 36269244 35806864 38890528 35234168 35517532 42552108 39630036 42159984 41747096
PE(39:1) 40775620 33693624 35958432 44426184 43469996 45076344 33790688 22101074 30979648 50119496 44336992 47665540 43549852
SM(d42:2) 43496628 40477812 39356204 41070328 41958792 42720840 43639536 22381582 35456476 44761704 37002352 33836376 35228220
PE(37:2) 46050000 43861196 40163760 45276636 47509796 50221276 52171448 27863990 40591816 55989700 56601332 59785860 54347176
Glycerophosphocholine 265598176 238955424 249627680 254777488 246955984 244858832 326149344 317055072 314249440 174196128 173564624 165346704 173674256
Folic acid 72836.65625 77427.25781 96524.25781 82953.22656 65534.52344 78265.375 73522.28125 72187.58594 86307.32031 79093.3125 96762.20313 86472.71094 84973.99219
"threo-2-Amino-3,4-dihydroxybutanoic acid" 124461.6875 117467.1328 133061.8906 143565.4688 124551.8672 130398.1797 161593.1563 143088.5 146397.0625 181504.4844 225183.3438 190978.2344 232547.9219
FAD 194397.1094 143054.0625 145780.7344 157931.5781 153920.8125 208265.5938 187066.9063 200534.9531 174527.875 289448.8438 326356.7813 260046.5469 257330.1406
4-Pyridoxolactone 253251.4375 185759.5 175399.6563 299910.3438 263755.75 234149.4219 244944.8906 223097.9531 198996.3281 346713.7813 186571.3438 243631.8125 239141.9375
Iminoglycine 266881.1875 276724.2188 242235.0156 190933.9844 260328.875 266275.75 396757.2188 324308.2188 385509.1563 602899.5625 561179.25 455110.8438 525203.8125
Coproporphyrin I 348561.9688 219366.7031 221514.3125 258394.4531 219663.125 167139.3125 220063.8594 92821.48438 269771.9375 328107.1563 244957.7188 228006.3906 237856.125
9-mercaptodethiobiotin 463513.8438 483914.3438 403318.5938 436782.9375 478028.9688 428762.1875 453891.9063 422871.5625 474483.4375 511232.1563 501699.8125 503825.9688 600990.75
Pyridoxine 5'-phosphate 464020.7188 397793.8125 452549.9063 567010.9375 440071.7813 482701.0313 834748.9375 714692.8125 703124.8125 1148228.875 1012779.375 1037378.688 1092066
Biotin 508729.2813 519336.0938 491948.0313 632863.75 630036.875 646759.6875 599065.125 638647.9375 603053.625 694071.5 711122.5 721469.9375 549068.3125
Riboflavin 959511.3125 936594.625 890035.625 976311.25 958092.125 710163.4375 751772.625 490190.875 737790.625 811474.125 733402.6875 758439.25 546219.625
Thiamine monophosphate 1175855.125 938703.6875 1075601.625 1138501.75 1102876.375 1007997.25 2786563 2258795.75 2276129.25 4052608 3718386.75 3649610.25 3838477.75
Pantothenic acid 1292787.875 1174505.5 1178244.625 1171863.875 1260126 1204046.625 1569526.125 1568506.875 1455355.375 2766672.5 2482585.5 2356628.75 2404315
Nicotinic acid 2176795.25 2030448.75 1934613.75 2168756.75 2311345.75 2205918 3307578.25 3342682 3513996.5 1783142.625 1752877.25 1756669.75 2125001.5
Pyridoxal 2594585.25 2182792.75 2416386 2488197.25 2331772 2432857.25 2219609.25 2025006.625 2047669 1698290.25 1629984.5 1672911.25 1481211.125
Pyridoxine 10367250 9356236 11758381 11079608 10808708 10575812 12206816 13491972 12757887 11932551 12114763 12134634 12456783
4-Methylaminobutyrate 11126603 11864812 11218949 11055301 10377949 10743594 11598509 11155629 10763502 10817292 10640563 11398907 10748247
"6,7-Dimethyl-8-(1-D-ribityl)lumazine" 24052240 22212638 22683288 23913786 23022736 24055978 39366228 34237148 36963044 45566080 42170720 41888140 40854192
Niacinamide 50636668 68394384 53696932 60341308 67764448 59071164 50403864 61168488 57427564 44115272 41997368 47101876 50090408
Guanosine monophosphate 32979.17969 0 32327.17969 0 0 0 85721.76563 50475.98047 77408.28125 225657.3594 243328.4375 243013.4688 233355.3906
Guanosine diphosphate 42336.14063 41296.86719 36182.83984 46607.10547 44296.52734 39811.97266 59836.40625 45819.02734 57679.87109 72630.60156 63623.58594 69118.64844 64440.60547
CDP 60997.08984 68783.50781 52621.21484 88024.82031 76785.54688 81890.17969 104388.0547 78775.49219 106392.3359 139679.3594 142010.8281 123292.5859 115072.8125
Guanosine 109484.4844 121247.3359 145984.25 139975.2344 126902.6484 155397.6094 700848.875 530998.625 675702.8125 442415.875 557860.25 589354.625 570122.375
Deoxyadenosine 146564.5469 142914.8125 124279.5703 142377.3281 120016.0781 131612.7188 185469.0781 208279.7344 205451.3438 223932.2344 240489.3281 214764.8594 252140.2656
Cyclic AMP 151772.8125 163130.2813 141380.375 135120.1563 146745.5469 140694.7656 308411.7188 263856.4063 278226.0313 391221.875 410694.8125 372371.9063 395007.9063
dADP 166128.5313 174133.9531 175026.2656 213558.4219 184188.9531 199894.6875 280858.9063 289530.4063 317113.3125 327322.0313 257107.5 289791.4063 249380.8281
Cytidine 352471.625 254695.9688 329608.5313 435812.8125 546369.625 502130.0313 556452.625 576560 612095.5 1047511.375 811989.5625 872727.8125 923497.75
Cytosine 400513.7188 385381.125 420318.1563 593497.125 618696.375 600255.25 749564.875 652065.3125 839754.375 1180348.75 1013582.313 833837.1875 1093410.125
Uridine 5'-diphosphate 420291.1875 333339.4688 482469.0938 454826.5625 446041.4688 477669.5938 405833.8125 391870.125 445811.1563 505310.125 383690.4063 410511.5313 500391.1563
Deoxycytidine 521391.9688 497964.2188 544914.6875 640225.9375 640423.4375 522521.2188 1579860.5 1324799.5 1276795.5 3073797.5 3035624.25 3291660 2956095
Adenosine 969042.375 985191.875 969651 929726.75 1102818.75 909989.875 1528952.75 1406685.875 1526132.875 3395607.25 3345897.5 3135819 3234251
Cytidine monophosphate 1248084.125 1273042.125 1267096.625 1246162 1274961.875 1304594.125 1757874 1499186.875 1617159.25 2562265.5 2631685.75 2503217 2632565.75
Deoxyadenosine monophosphate 1291423.875 1289549.625 1474885 1605591.125 1628600.375 1500797 5243766 4406335 5030924.5 7750822 6330331.5 6033016 7101404.5
Dihydrothymine 1617513.375 1434705.625 1721657.75 1889301.5 1909892 2269851 1717396.375 1717373.125 1469688.125 1564504.25 1625482.875 1918550.5 1672777.375
Guanine 1638905.125 1680999 2015671.625 1521898.125 1657731.5 1599453.625 4791028.5 3760998 4236503.5 2712397.25 3367460.25 3478011.25 3118183.25
dCMP 2238946 2237987.75 2286078.75 2413917.75 2423776.75 2412620.25 2740995.5 2477553 2583782 1743939.375 1682028.75 1485414.375 1613311.75
Adenosine monophosphate 4938847 4499465 4816122 5159952.5 5206124.5 5248224.5 19732030 15101772 16825422 76423912 65573208 67286928 71398912
Hypoxanthine 95589720 87962736 94589504 88145808 92135096 89808208 93821952 99400816 86258936 91242560 87795272 87236288 84131544
Ala/Leu/Asp/Pro 0 420610.25 604452.75 431007.1563 465230.125 384151.4688 510220.6875 648167.1875 719374.4375 564013.125 645791.9375 625337.8125 725626.6875
Asp/His/His/Gln/Ser 0 340508.9375 0 219000.3281 245084.1563 0 447406.0313 499244.4063 630576.1875 687122.5 628637.3125 721252.875 517067.5938
Ile/Gly/Met 0 0 109742.9531 0 65472.44922 0 91023.24219 3759 0 251716.25 251585.2969 225828.5781 139883.9688
Leu/Gly/Pro 0 52329.0625 88050.78125 44349.00781 52825.35938 56490.37109 244893.9375 176880.2031 198859.8438 261156.1406 330682.1563 273805.8125 247672.4531
Leu/Pro/Ser 0 43511.62109 54744.16016 56208.9375 43080.51172 57156.33984 99671.78125 93763.86719 105731 171282.5469 227875.0781 224720.5625 200895.8438
Phe/Gly/Arg/Arg/Trp 0 106194.6953 0 90179.41406 0 0 108538.9219 133925 124039.0859 298923.4688 195649.0469 193652.5156 245686.0156
Pro/Asn/Ala 0 69101.76563 76606.32031 85148.00781 85960.35156 0 295567.4688 300509.2813 336014.3125 401285.8438 554592.0625 373025.25 428912.4375
Glu/Pro/Val 0 57487.84766 0 0 0 62795.00391 166111.8438 175473.4844 180891.2969 183593.3438 189817 178949.1094 215849.2969
Ala/Lys/Gln/Thr/Tyr 0 0 93659.90625 0 0 0 256832.3906 205827.2813 255561.8438 466797.25 354512.25 353830.9688 308822.875
Ala/Ala/Glu/Ile/Gln 0 111861.8594 0 0 0 0 447159.3125 215673.5313 481545 490145.2813 838424.25 522796.8438 625656.6875
Ala/Leu/Gly/Pro 0 48258.04297 0 60807.22656 0 0 125921.4375 115649.1094 81992.64844 255623.7188 323804.625 294872.7188 305430.7188
Ala/Cys/His/Lys/Ser 0 0 43458.88672 0 0 41450.14844 189878.8438 173575.5625 164661.25 311171.625 319980.4063 288709.9688 227576.8594
His/Phe 0 50414.39844 0 0 0 55414.32813 112248.9063 122168.3203 141350.2656 289201.75 357420.5625 346172 367432.1875
Arg/Trp/Gln/Arg 0 0 0 0 0 0 26237.10352 3759 0 100353.8516 63345.10156 45118.11719 44324.93359
Pro/Ala/Asp 0 103817.1484 138069.0781 196189.8906 78561.27344 81417.99219 1011922.688 860546.6875 665832.75 2338789.5 1954894.25 2570856.5 2113313
Phe/Thr/Pro 0 85364.8125 0 99700.13281 0 0 471175.1563 208344.8125 374682.9688 1014222.063 1426266.125 1221677.75 1328995.875
Val/Asp/Asp 0 0 0 0 0 0 81988.85938 62030.6875 77423.92969 135742.2969 129810.9141 121461.8359 129153.4453
Asn/Glu/Ile/Ser 0 0 0 0 0 0 98979.01563 85507 90134.85156 161019.5938 127349.3438 138151.7188 140713.625
Pro/Ala/Glu 0 0 94510.47656 0 102060.25 110822.0234 779335.6875 741971.0625 711966.4375 1705261.375 2116844.5 1694654.25 1815100.25
Ala/Lys/Asn/Arg/Ser 0 0 0 0 0 0 45973.76953 3759 0 182828.0938 141003.125 152806.9063 165489.2656
Glu/Ala/Gln/Pro 0 0 0 0 0 0 92754.22656 41594.78906 55452.59375 166836.5156 167508.3438 137798.4219 170628.7656
Val/Pro/His 0 0 0 0 0 0 153589.8438 67170.75781 92350.30469 140086.7813 185858.6875 172185.375 185818.9063
Ala/Lys/Ala/Gln 0 0 0 0 0 0 114527.8516 84866.84375 95147.5 188170.7656 182309.6563 172361.0156 145537.75
Lys/Asp/Pro 0 0 0 0 0 0 148159.9844 112229.9688 126987.6875 154636.75 181478.5469 158597.3906 197053.0938
Ile/Phe/Thr/Pro 0 0 0 0 0 0 118225.2813 61994.87109 51862.14453 303600.1875 196360.9375 117515.2578 101479.9063
Ala/Asp/Met/Pro/Val 0 0 0 0 0 0 109483.0156 81907.58594 105172.1563 181516.2813 236197.0313 164715.6563 171480.7969
Ala/Asn/Ser/Tyr/Tyr 0 0 0 0 0 0 85896.33594 3759 0 168371.9844 200823.2969 187356.5313 209691
Thr/Pro/Glu/Glu 0 0 0 0 0 0 51639.72656 45251.99609 50599.13281 198703.1563 204114.1563 190001.7188 194468.3125
Asp/His/His/Lys/Met 0 0 0 0 103105.5 0 130983.4609 133738.9844 126381.3047 198141.9375 232825.125 214274.1719 237982.9063
Gly/Pro/Arg 0 0 0 0 0 93140.07031 197166.8594 139475.9531 153360.9375 236727.625 226264.4531 204027.7656 216227.375
Pro/Glu/Asn 0 0 0 0 0 0 112639.4375 115536.5156 132743.7344 219808.1875 254303.5938 223004.2656 208629.25
Lys/Trp/Val/Gly 0 0 0 0 0 0 0 109091.2422 0 193185.3594 246476.2813 216315.0313 285491.875
Glu/Glu/Gln/Ile 0 0 0 0 0 0 147225.125 157412.7813 141486.8906 229994.4375 264828.0313 243875.8125 203402.5156
Met/Met/Met/Pro 0 0 0 0 0 0 60639.07813 64503.67578 0 248821.8594 297170.4688 196702 250009.7813
Glu/Ile/Gln/Gln 0 0 0 0 0 0 67688.52344 3759 0 234048.7969 274044.7188 286673.7188 266986.8438
Gln/Gly/Pro/Pro 0 0 0 0 0 0 123149.4453 94207.94531 124515.0859 256641.0938 291491.9688 288511.7813 263268.9375
Ala/Asp/Pro/His 0 0 0 0 0 0 153349.8438 161805.1719 159589.1719 263064.9063 322711 299854.5625 251738.2813
Ala/Glu/Asn/Ile 0 0 0 0 0 0 161199.1563 158569.6875 124963.4297 264932.5938 354333.8438 293747.0938 232988.0313
Pro/Glu/Asn/Phe 0 0 0 0 0 0 162227.5 174446.4688 182892.7969 292066.4063 318155.1875 297824.0938 262286.4688
Asp/Pro/Val/Asn 0 0 0 0 0 0 88998.78906 62356.10156 65203.19922 271432.0625 305404.5625 301361.4063 305514.1563
Glu/Glu/Met/Ser 0 0 0 0 0 0 156025.2656 128851.125 129600.5 321904.0313 271313.9375 289533.0938 305528.9063
Ile/Met/Ser/Thr/Tyr 0 0 0 0 0 0 147078.4063 131181.1563 139839.2344 259164.0156 323491.9688 325542.125 282194.7188
His/Ile/Met/Met/Thr 0 0 0 0 0 0 187841.3906 160576.1719 149649.0938 280009.3125 339504.4375 297505.8438 294284.0938
Lys/Gly 0 0 0 0 0 0 144643.5 127222.8516 124702.6016 326110.5313 325152.2188 291105 283039.25
Asn/Leu/Thr/Pro 0 0 0 0 0 0 162058.7031 143224.6875 157753.7656 307516.1563 309305.3438 317286.1875 299651.3125
Glu/Glu/Glu/Lys/Trp 0 0 0 0 0 0 139978.2969 143471.3438 150654.4375 313354.4063 360187.0625 336602.0938 276564.4063
Ala/Asp/Gln/Pro 0 0 0 0 0 0 192383.7656 128076.0938 155202.6875 311532.125 372291.7813 300026.9375 315690.3438
Glu/Glu/Phe/Phe/Arg 0 0 0 0 0 0 176154.4375 161007.5 139956.7656 364866.0938 347105 310985.125 287096.125
Ala/Cys/His/His/Lys 0 0 0 0 0 0 209435.75 154814.1094 141042.1563 404428.8438 312281.5313 295350.1563 343445.125
Ala/Met/Met/His 0 0 0 249777.4063 0 0 276320.9063 374914.75 434662.4688 358139.625 313617.0938 313935.2813 449756.8125
Asn/Asn/Ser/Tyr 0 0 0 0 0 0 185624.8594 210280.7813 203480.2813 436762.7813 341320.6875 417168.6875 293564.8125
Met/Met/Thr 0 0 0 0 0 94245.63281 138178.9219 196128.8125 165420.8594 304029.25 386497.2188 387144.375 467332.3438
Ala/Pro/Pro 0 0 0 0 0 60426.16406 236333.7031 104907.1172 179028.7344 410786.5313 431540.5625 323161.5 395628.25
Cys/Lys/Arg/Thr/Trp 0 0 0 0 0 105927.0469 294709.125 307369.7188 285408.875 371931.3438 396101.125 390802.5625 420512.1563
Glu/Gln 0 0 0 0 0 0 290668.25 226714.4844 294856.7188 417928.875 425486.4063 369040.875 385595.4375
Lys/Gly/His 0 0 0 0 0 0 242692.0156 197368.4063 272402.625 448523.625 367133.5313 388793.7188 397764.4688
Ile/Pro/Ser 0 0 0 0 0 0 120587.3125 64372.4375 129177.6484 451269.7188 423616 400905.5625 419513.3438
Cys/Cys/Cys/Asp/Gly 0 0 0 0 0 0 0 3759 0 512125 367530.6563 477788.7188 397723.6563
Trp/Gly 0 0 0 0 0 0 202898.6094 154725.7188 183315.2969 481693.4063 509653.0625 530198.875 472125.25
Glu/Ile/Ile/Gln/Trp 0 0 0 0 0 0 0 3759 326908.0625 606333.625 538010.9375 472364.125 577987.375
Arg/Tyr 0 0 0 0 72071.89844 0 301271.75 215911.1406 256764.6094 652016.5 613759.625 573301.3125 476623.4375
Val/Leu/Gly/Ala 0 0 0 0 0 0 433388.3125 354136.5938 306573.6563 740961.1875 785977.625 804937.25 816496.8125
Gln/Gln/Gln/Gln 0 0 0 0 0 0 404337.5 288165.0313 308421.0625 921831.875 780540.25 808464.5625 716821.5625
Asp/Phe/Phe/Pro/Pro 0 0 0 0 0 0 844484 636042.8125 647558.8125 1257173 1431732.375 1317716.75 1285349.75
Glu/His 0 0 0 0 0 0 774730.375 890530 791495.6875 1689128.125 1329899.25 1781972.875 1816489.875
His/His/Lys/Met/Val 0 0 0 0 0 0 705387.9375 536031.6875 617018.9375 1751038.5 1804983.375 1932630.875 1609536.625
Cys/Phe/Pro/Arg/Arg 0 0 0 0 0 0 965778.625 979747.0625 901523.75 2404017 2514647 2785477.25 2681807.75
Glu/Gly 30391.74609 31714.18359 35216.43359 37843.41016 0 45038.46484 61639.74219 68102.42188 67204.85938 66619.70313 73676.50781 91006.82031 84360.55469
Asn/Glu/Ile/Tyr 30670.91406 0 0 45804.66016 0 39081.1875 131361.8594 83706.64063 90051.35938 190593.3594 207468.0313 213450.3281 168476.6094
Lys/Asn 34098.44531 0 48838.35547 34413.21484 34913.38672 0 49298.25391 42208.63281 66114.27344 55699.41797 53713.35547 56885.83984 61721.00781
Ile/Met/Ser/Tyr 37321.86328 49725.30078 48111.64063 42673.85156 65862.26563 57855.875 476312.0313 462330.2188 452849.4063 806884.5625 1034336.438 850619.0625 835746.25
Asp/Asp/Gln/Pro 37940.56641 27380.68359 31309.30078 28050.70313 40426.33594 39862.59766 76024.72656 79862.53906 71574.10156 125889.1719 137628.6406 136485.2969 132074.5625
His/Ile/Met/Met/Trp 38383.53125 55386.16406 48209.49219 40238.00781 44338.69922 52033.42969 149054.75 139091.7813 159235.7188 156990 240833.9375 271605.2188 233984.9375
Glu/Glu/Pro/Pro 42012.20313 39218.28906 45162.79688 0 0 30709.58398 71946.65625 57309.47656 67181.71094 124006.8828 97489.92969 117891.5469 98224.69531
Ala/Asn/Ser 46000.83594 47278.89063 66924.25 47023.25781 81619.09375 47051.85547 49096.69141 47595.14844 52365.73828 68145.55469 52832.42578 49216.26953 66238.59375
Asn/Leu/Lys/Trp 48507.44922 48668.80078 61158.0625 60232.42578 45942.05859 45204.23828 95580.01563 77656.57031 88499.71094 124598.8125 135184.8438 121694.5156 156583.9063
Glu/Glu/Glu/Ile/Met 48512.16016 50215.33984 74948.36719 96887.46094 92349.625 92442.60156 239423.9375 201229.9531 203184.5469 438334.0625 442132.25 399049.375 362911.125
Asp/Cys/Cys/Ser 50801.27344 40298.87891 36517.36719 59115.44141 52077.33594 60371.87109 0 36720.60547 29120.84961 38494.55469 35035.53516 41159.62109 35039.21875
Glu/Pro/Glu 52227.95313 39797.27344 58302.12109 55639.49609 68792.46875 46500.22656 331830.7813 308322.375 323862.0625 643466.8125 656634 623458.5625 603572.9375
Ala/Trp/Pro/Pro 52900.84375 65246.71875 47536.80469 44616.52344 66739.41406 90556.99219 281710.3438 219276.3125 303997.5313 570590.375 558123 489407.2188 294377.5625
Phe/Gly/His 53446.15234 50995.81641 51635.87109 0 36274.34766 55443.30078 214763.5938 167189.5781 175589.3594 363648.9688 338209.8125 365516.7813 353450.5625
Ala/Asp/Phe/Pro/Trp 55022.24609 53887.82813 49384.37891 57918.92969 46253.60156 58885.98438 317022.625 238109.5313 263909.125 756925.625 609027.75 686182.9375 707191.625
Asp/Thr/Cys/Cys 55083.75391 0 28809.24414 33703.49219 39145.1875 51706.05078 40982.92969 42019.94531 53471.08203 56922.83984 47891.44922 45277.28906 56648.59766
Ala/Arg 60285.44531 57611.42969 64902.19141 48364.45313 64133.72266 80757.96875 60679.33984 49936.41016 64009.17188 89766.57813 110633.7266 93523.97656 95663.79688
Ala/Lys/Ala/Ala 60798.74609 0 80608.04688 0 69666.66406 79614.5625 705463.1875 500885.4375 484947.8438 989755.5 1261916 1177979.5 1008579.313
Glu/Ile/Lys/Pro/Arg 61287.90234 45922.19922 57907.35547 66342.39063 61117.26563 59907.72656 314006.125 218709.2344 263799.3125 294928.125 265114 293304.375 231185.5781
Asn/Val/Asp/Gln 61900.30469 73016.80469 64072.57813 87861.39844 93323.14063 54252.94922 283570 235330.6094 242119.2813 516526.5 380805.4063 498392.5938 527707.25
Asn/Leu/Gly/Pro 62084.75781 35099.51953 40940.90234 52185.60156 40377.74609 38989.84375 312673.7188 258693.4531 240613.9219 528257.125 538829.625 675747.5 679137.4375
Cys/Phe/Trp/Trp/Trp 63980.24219 130884.8359 110154.8828 81078.75 72317.75781 59451.45313 98879.17188 87138.75781 112839.0781 65218.90234 82723.08594 89968.78125 103535.3672
Cys/Lys/Pro/Pro 64361.91406 64733.23047 60651.83594 55932.40234 62370.85938 49262.70313 105790.5078 89140.25781 108971.0547 345062.3125 365624.75 364857.6875 278089.5938
Ala/Glu/Lys/Pro/Pro 69360.875 40173.10547 47934.35938 38377.16016 0 39481.34375 141782.3438 93439.19531 117113.5859 429754.4688 480039 436352.7188 416885.9375
Asn/Glu/Ile/Val 69561.39844 61006.34766 72803.36719 49343.75781 47151.39453 66086.28125 118723.9141 88780.13281 88626.35938 104465.7344 120359.6641 151700.8281 122093.5547
Asn/Leu/Met/Ser 70028.09375 100333.9609 93192.14844 105653.6563 110663.0547 84388.34375 665118.4375 583543.8125 599742.0625 1107730 1232843 1089416.25 1102645.5
Ala/Gln/Gln/Ser 70712.65625 0 89087.78906 87568.17188 76806.60938 64245.49219 151456.0313 140954.6563 166571.5938 239220.6406 258541.8594 211443.5938 260575.6094
Val/Pro/Pro 71757.4375 64013.33984 77925.33594 73158.98438 68912.02344 73242.42969 577632.125 292671.25 408128.875 1536140.125 1671352 1525233.25 1539324.375
Asp/Ile/Lys/Lys/Ser 73850.92969 80637.49219 84379.63281 94100.55469 108315.6172 111350.9688 230186.3906 177779.7344 210837.7813 253543.1875 233007.4844 211474.6875 241309.7656
Pro/Trp/Thr 75113.32031 72720.625 63500.39844 76639.71875 95450.38281 87066.17969 1096654.625 802177.0625 952160.8125 2805547.25 2784456.25 2730362 2713522
Ala/Leu/Met/Ser/Thr 75753.40625 114149.25 120089.2578 101247.2578 109512.4922 115646.1953 2077363.25 2124794 1812193.5 3416999.25 3526461.25 3647294 3321983.25
Thr/Lys 79342.01563 74828.32031 78420.51563 98983.67969 80903.79688 80404.32031 216305.9688 160860.6094 184868.9375 491116.75 396575.1563 467934.25 470133.4375
Cys/Cys/Asp/Asp/Thr 79878.07813 49037.34766 56679.82422 63999.96094 70329.92969 106480.0469 0 3759 0 0 35913.21484 0 37479.64844
Ala/Leu/Val/Ser 81692.71094 53660.15234 69764.61719 71035.78906 68716.28125 66405.60156 172387.9688 154430.625 172429.4375 188916.2813 183670.4375 300937.0313 210027.7969
Cys/Cys/Asp/Gly/Ser 83913.08594 58400.1875 64196.38281 73908.85156 78555.61719 98894.38281 70743.8125 69444.00781 58150.71484 99621 93878.22656 113486.1641 79231.44531
His/Val/Asp/Asp 84840.58594 89307.5625 111217.1406 96221.11719 92723.53125 122793.3984 1299850.625 1163531.5 1356731.25 2880249.75 2879028 2706121 2750278
Cys/Thr/Thr/Thr 86801.9375 77974.21094 93821.9375 82979.9375 79122.89844 89525.21875 217176.75 218535.4531 192602.625 243588.9219 367645.3125 386690.9063 355098.75
Asp/Pro/Pro 87754.94531 109619.7109 115595.5625 97847.10938 148235.6563 103752.8438 207136.7656 256726.25 200976.8281 450260.375 361652.5313 221135.125 364824.8438
Pro/Val/Asn 89682.28906 80003.00781 136077.2031 78831.63281 88520.75 109982.125 749897.5625 540168.8125 653234.5 1826476.25 1807893.875 1800029.25 1820126.125
Ile/Gly/Phe 92439.89063 110958.7734 87931.60156 87320.79688 81763.61719 74413.29688 139882.9844 94122.53906 124485.1406 131131.5313 156246.7344 144921.5469 129475.3281
Tyr/His 92516.69531 48353.44141 47905.78906 0 58519.70703 0 490670.125 443201.6875 439889.1563 1299159 1285225.125 1248698 1319487.375
Thr/His 93309.21875 100207.7813 104080.125 108400.4375 141469.3906 127063.1875 292416.2813 197192.125 171732.4688 355252.2188 316684.7188 358424.6563 329184.5938
Trp/Val 95077.13281 119725.0859 94858.89844 105575.6719 143037.7969 135177.7344 308006.7188 199575.375 195091.7813 281655.6563 308136.875 207423.3906 285606.4063
His/Val/Asp 95894.75781 101901.0859 82434.45313 95108.40625 105806.9219 93603.10156 166691.0156 146698.3594 127832.9531 200795.4375 188108.6094 157781.7188 171034.0156
Val/Gly/Pro 96281.96094 81149.19531 97517.66406 86004.70313 113332.4844 101729.9688 683229.9375 425718.375 549548.875 958164.375 972019.0625 977926.25 956509.9375
Trp/Gly/Ser 96404.82813 79656.44531 86808.9375 88493.22656 98723.91406 100835.0078 132329.4219 101554.2969 97073.0625 144737.0313 132735.4063 103940.2813 138559.5938
Ala/Glu 96430.63281 0 0 0 0 85943.85938 165291.4375 177007.2656 123630.0234 180488.375 208524.75 226468.4688 278551.8125
Thr/Gly 96627.45313 89454.46875 76661.25781 101181.2656 84033.28125 93801.03125 294118.5625 262740.4063 250510.7969 394602.9375 365251.6875 506836.1875 415653.5
Ala/Thr/Ala/Ser 96803.82031 125534.6406 110596.9688 99785.95313 108138.9453 112505.8984 165826.6094 145489.5938 159387.6719 131368.8594 165264.7969 185370.2813 172875.1406
Ile/Ala/Gly 97283.85156 0 0 0 82422.97656 0 113953.4375 75630.71094 125322.8984 193623.3125 178307.9531 141321.8438 176945.3438
Met/Phe/Asp 99271.17188 116395.875 122013.4844 105890.8438 99398.21875 93468.09375 141220 168429.8906 157449.4844 154833.75 170755.2813 165224.3906 173644.1094
Lys/Met/Met/Val/Tyr 100918.3594 82557.39844 77333.46875 73537.98438 84909.41406 105302.1094 119708.7266 106361.1641 94692.35938 195752.8906 175805.5469 209785.9219 185084.9844
Ile/Gly/Pro 101168.125 91142.48438 65435.69531 95281.85156 82515.125 85949.94531 186013.1406 151770.7656 163956.4844 221291.0781 249580.8438 262596.5625 252291.5938
Cys/Asp/Asp/Met/Arg 103299.7891 84960.45313 88075.30469 100089.2969 119378.3516 97111.55469 141709.4375 122631.5234 119176.2266 210802.2031 148109.5625 133383.1875 157543.9688
Ala/Ile/Ala/Ile 103892.2344 70983.95313 74502.59375 78973.58594 78044.13281 90675.5625 134920.0313 91565.16406 119405.9531 165285.4375 165827.6406 193707.0469 176495.4219
Thr/Gln 104814.3594 125943.8672 119628.1953 123432.2891 120524.8359 116036.9609 262347.1875 215277.5781 237128.3438 377026.4063 405165.4063 459894.375 392931.1563
Arg/Thr/Asp/Ser 105601.5859 118371.1172 123074.7891 120165.4141 112857.5391 107811.6484 123457.5859 147262.9375 131273.9219 108606.9766 105726.8594 88481.35156 102403.2969
Cys/Cys/Asp/His/His 107177.6484 188437.7188 196579.75 173339.6875 147215.0469 102127.6094 252762.0625 136265.75 245471.7656 190308.2031 186931.8594 184852.4219 244777.6563
Ala/Asp/Ser 107528.2422 83374.75 112115.6406 118215.3125 109466.2422 77327.41406 113521.6797 106672.8203 177929.8594 198571.0156 181922.8125 156070.0156 192995.6719
Ala/Asn/Pro/Pro 108410.7734 103852.2344 126828.6953 109564.2188 88004.45313 107699.7813 269353.25 173186.2813 224324.2969 468653.8125 523583.0625 501117.5625 598180.4375
Ala/Ala/Glu/Arg/Tyr 108663.1094 131555.6719 93429.38281 103138.4844 135483.4531 150901.9688 250689.625 141885.1875 208720.6406 327815 308113.2188 291112.9375 286796.8438
Thr/Pro/Thr 108996.4844 70822.55469 122319.375 81493.60938 95505.4375 102517.5234 1365614.875 1148762 1100671.375 2475576 2356406.25 2325527.75 2318660.75
Cys/His/Lys/Asn/Pro 109201.0703 97602.61719 84466.53125 103090.625 71775.63281 84238.25781 118454.4219 120581.7031 142393.8281 166050.1563 122320.8281 136023.4375 141144.1563
Ala/Glu/Met/Pro/Thr 109335.5625 163409.4219 93592.23438 114528.6797 141874.7813 115967.9063 159346.7969 109271.2734 203843.4844 198150.2344 218031.2031 141353.9063 145362.2813
Asp/Asp/His/Asn/Asn 110482.1094 86938.70313 71506.39063 65861.08594 103190.8516 70099.13281 138297.9844 108442.6641 110461.6563 133381.4531 106146.2734 130073.0703 129211.8047
Asn/Glu/Asp/Ile 112271.7188 92576.25781 97259.63281 131218.7969 112948.6719 125967.1875 148353.1875 134710.0156 116926.5 188144.2656 176402.6719 169528.3594 144019.6094
Ala/Ala/Thr 114741.0859 86655.65625 85266.95313 79667.76563 94917.4375 128651.9219 210736.4688 166008.625 206363.2188 313976.375 338321.5313 348491.4063 342676.0938
Ser/His 115727.4609 98533.40625 78788.71094 96210.35156 107459.0938 75610.99219 187461.3438 219630.0313 199663.3281 296000.6563 260240.5156 389237.875 285553.2188
Ala/Val/Ala/Asn 116012.0469 142731.1875 163961.8906 149045.2344 138644.2656 163137.5156 321732.125 213853.4531 234472.5469 271983.0938 276759.125 291923.0625 295920.9688
Arg/Asp/Asp/Gly 118023.9297 73621.94531 87951.63281 76887.26563 84783.28906 96833.28906 78688.3125 76171.99219 82566.54688 87723.33594 90971.60938 81185.60156 68007.13281
Asp/Thr/Pro/Pro 118269.9688 93016.61719 94864.79688 86314.66406 94363.30469 103309.1172 132709.4688 112317.7734 114745.7109 170209.5781 129774.2969 168229.0156 121358.1484
Ala/Tyr 118834.3125 180534.9219 111076.5391 172588.5469 242669.5625 103142.0859 223857.7188 265155.25 452025.25 559437.0625 675797.8125 585523.5 565402.75
Ala/Gln 119977.6172 130393.5391 119807.1172 146193.2813 138845.6406 122252.9688 247612.2188 202510.3906 227522.2813 415478.9063 399127.3438 425214.5313 451948.4688
Asp/Asn/Asn/Asn/Ser 120144.9141 143881.3125 113013.0547 126415.0078 130100.4688 106927.1484 116489.0625 123494.0469 183688.3594 241962.7188 167506.2344 153715 131003.4688
Asp/Glu/Lys/Met/Thr 120178.0938 112486.9063 131167.7344 106255.0469 90258.58594 98896.07813 171450.1719 159157.8125 162616.875 166119.375 130216.8203 121311.9141 134614.5156
Glu/Glu/Lys/Pro 120664.3125 138921 142684.0313 169661.7188 142814.3594 195126.1094 647793.875 496153.625 499226.5313 903168.4375 1018904.125 825229.9375 992721.375
Ala/Leu/Cys/Gln 120744.8984 71441.24219 95199.30469 130721.5781 115883.9219 116287.7266 432482.5625 403064.9688 401226.5 757915.5 794517.125 777960 860251.125
Thr/Pro/Pro 121892.1875 144253.0938 101178.3203 133522.4844 173083.8281 113668.0781 219328.9375 229214.1406 203389.2656 325694.5 277278.2813 288264.5 322197.9688
Ile/Arg 124301.5078 129473.5156 108086.5859 127447.9688 128807.25 87569.13281 231473.3125 146225.8438 201603.0938 298998.4063 362196.75 373327.5 338683.25
Pro/Pro/Ser 125081.625 143219.2656 132184.8281 154831.6875 156553.9844 130159.4141 572881.125 587234.5 492328.2188 892335.4375 889244.1875 969874.625 912710.4375
Lys/Phe 125986.8125 121667.4766 83061.40625 143883.2344 132866.1719 132479.2344 111908.2031 123224.3984 137408.5156 111329.3594 99390.57813 98357.33594 85344.54688
His/His/His/Lys/Tyr 127481.9609 102421.625 105503.8984 119446.875 115836.0078 115723.4844 180457.7188 96802.35938 160051.9531 215017.6406 222691.0313 176023.6094 180524.5469
Asp/Leu/Pro/Ser 127992.5 146046.1563 126326.3438 164093.1719 157711.7969 125531.3438 237145.3906 169122.2813 206685.375 195040.7969 174068.75 225315.9531 283759.4688
Asn/His 128380.125 136761.3594 155180.75 130431.9297 107786.0078 127131.7031 317042.8125 274294.5 260980.1563 520816.4375 572104.9375 547884.625 555782.6875
Leu/Asn/Gly 128444.4297 132236.2188 163905.3281 163016.625 139747.5938 195744.2188 574390.8125 497463.2813 469004.8438 812546.1875 821387.9375 794496.625 780967.9375
Cys/Asp/Gly/His/Pro 128994.5 96221.52344 88777.29688 106418.8516 109684.9297 96933.86719 123198.3828 114832.5313 119413.9063 128971.5859 160475.9063 143884.0938 155209.1094
Lys/His 129071.7031 130150.9375 148862.8125 132437.4531 129588.4453 140160.4844 503070.8125 391249.3438 531294.375 1227919.75 1130004.875 1208466.625 1421758.125
Ala/Leu/Ala/Gln 129725.0547 137963.3125 133577.9688 132637.7344 123094.6406 144221.7188 200887.875 168204.8906 214298.8281 199793.4844 225484.0938 197133.875 225359.7656
Lys/Pro/Pro 131386.3906 105390.2578 139128.4844 128305.3594 142009.9844 115918.3984 337673.4375 253379.5313 308700.5625 548873.3125 530858.9375 500959.875 508868.7813
Cys/Lys/Asn/Arg/Tyr 132866.5781 107931.1016 155571.2188 120513.9063 134399.4219 125574.8828 131409.5781 127269.9844 161026.3594 140284.5156 117364.5469 122047.8203 109200.8359
Glu/Glu/Gln/Leu 134352.5 179254.1406 146778.1406 141075.2031 197263.4844 154768.0781 219380.1719 174220.2188 177404.0625 236637.7344 236297.3438 246750.6406 251518.2031
Phe/Pro/His 134375.8906 107752.5547 101747.9531 106342.5078 80059.17188 121258.4453 266908.9375 224812.7344 307336.0625 498942.7188 489924.9063 522574.4688 478749.1563
Ile/Asn 136251.0313 134091.4531 144441.1563 136237.2656 132868.0313 128497.9844 693892.5 509088.8125 535195.875 1553892.875 1658102 1603612 1531975.5
Ile/Lys/Ser 136705.7344 163790.7188 139131.0469 151674.7031 152362.2188 130740.2969 124025.3125 143265.3125 149644.7188 157685.125 159428.5625 158559.8438 162757.8125
Ala/Thr/Val/Val 137097.2188 136481.5781 138465.9375 105151.1328 115631.9766 155752.5469 184288.1094 167254.9375 148994.6406 197121.4375 233668.3906 272052.4063 230330.0625
Asp/Gln/Arg/Val/Trp 137143.5625 140038.9688 117135.3281 140969.6719 129862.5625 142137.3281 194754.3125 140065.625 183445.0469 195941.5625 202088.0156 212987.8594 229327.5781
Asp/Glu/Leu/Met/Trp 138580.2344 168729.2813 148025.6563 159377.25 138180.3438 112913.2109 258474.3281 254468.9063 269503.9688 280295.3125 352471.1875 329491.1875 336967.1875
Val/Gly 139562.6563 118806.4922 126093.3281 137033.8594 132256.75 150162.4375 604189.375 395536.0938 467323.9688 1106597.875 1077299.75 1032251.25 1039376.125
Lys/Val/Pro 140581.8281 154152.1563 166706.7344 121155.0391 168280.0313 135306.9531 173965.3125 152803.2188 158055.8906 184164.6719 180350.125 240643.6094 162976.2656
Ile/Pro/Pro 140638.6875 76585.64844 152911.8438 81137.03906 112838.2031 117743.3906 0 143713.4844 175889.2656 368856.6875 303373.0313 307525.4063 559215.8125
Ala/Leu/Ala/Ser 141976.6875 106978.4453 116114.6953 106585.8828 138222.8125 148214.7813 356466.8125 257674 311620.8125 519040.6875 474224.0313 439612.1563 424716.5625
Ala/Asp/Ile/Gln/Val 144380.125 108187.5234 103398.7188 162225.0781 137531.5313 133027.3281 168700.6563 120910.2656 182904.6875 178169.75 258166.2188 217247.0156 222362.2188
His/His/His/Lys/Gln 147516.7344 135022.1719 146272.0781 129218.9063 160633.9844 137667.1563 443183.0313 328721.1875 366886.6875 443886.5938 458494.7188 379965.5 492516.3125
Pro/Ala/Glu/Phe 148300.3906 124486.0547 103249.9453 138086.6719 152694.1563 123451.1484 270521.9063 270531.8438 367335.5625 507132.5313 687548.625 829130.1875 578391.4375
Leu/Ser 150070.7969 150303.0313 144035.9688 165024.4531 156624.25 144537.2188 193243.0938 185822.2188 195909.4844 268932.9063 287627.625 274431.875 274400.2813
Ala/Asp/Gln/Gln 151969.0313 160545.1094 137800.5938 139413.3594 133959.4063 136764.2031 150371.8125 164030.3281 178060.6406 202792.4375 217352.4219 198529.4063 213379.2813
Ala/Thr/Ala/Pro 152261.2656 111299.8594 147355.9531 120540.7109 155316.625 178869.8438 246274.25 237227.1875 204718.9219 291591.75 269882.875 236407.4531 232787.7344
Ala/Val/Asp/Pro 154192.2656 111526.3984 122808.6719 137175.9063 102695.9063 152055.9375 185267.5313 216399.5625 171257.4688 251087.3125 251725.5156 295095.0313 215148.0781
Cys/Gly/His/Asn/Arg 156780.2813 144171.625 134004.0625 135696.9531 183090.7656 148130.1094 274630.5313 221234.6563 252673.9844 292927.8438 258609.6719 327812.5625 320153.375
Cys/Asp/His/His/Thr 162526.375 204093.8438 167642.375 246158.125 153846.9375 218070.5 154518.8125 179161.3438 127283.6016 100404.4297 132080.1875 88425.21094 112845.8828
Ala/Cys/Lys/Ser/Thr 162974.4844 175453.4219 106402.375 135663.7656 128007.2109 113998.1094 225342.8594 218132.375 225590.4531 374516.5625 270572.125 292160.4688 278179.0938
Phe/Thr/Thr/Tyr 164010.0313 144363.875 174167.1406 157429.1719 172729.3281 139533.4063 152494.3125 176238.6094 179055.1875 161089.1406 154781.4688 136492.25 167292.2813
Thr/Ala 164837.0469 174073 169273.7188 204825.8594 160508.9219 148888.9063 192582.1406 164324.8125 254058.8594 159841.8438 200312.2344 230424.25 155888.6875
Ala/Pro/Pro/Ser 164971.375 276080.4063 215168.625 196182.4219 271753.125 201945.2188 346618.4375 230806.9844 317360.5625 389774.125 411236.4063 329914.7188 435740.0313
Cys/His/Lys/Pro/Gln 170984 145161.2656 124652.25 186838.1406 168058.2656 157215.5469 227107.0313 168873.2656 181064.5313 202563.1563 198483.0625 189425.1094 172484.4844
Pro/Pro/Pro 172519.8438 220963.9688 191188.7188 189147.5 225621.4219 224520.9531 441396.5 351169.6563 407400.9688 658141.125 667855.75 594248.1875 599888.5625
Ile/His/Ser 175368.6406 140844.0938 146211.9844 175678.4219 165019.5469 141697.375 191427.5469 194222.125 205530.2969 332235.7188 299843.8125 308621.4375 390855.625
Cys/Phe/His/His/Asn 179704.5781 374910.9063 311148.9063 279430.5313 190569.3594 219410.5469 662072 385000.8438 1031461.188 596411.3125 631141.3125 861025.75 858737.8125
Ile/Lys 180690.0469 113890.3281 153960.9844 154299.5625 192748.9375 125427.3516 248119.9688 207540.9063 240827.9844 403467.5938 402716.625 386904.2813 416863.7188
Glu/Ser/Thr 182837.9688 173575.8906 169123.5 175789.5469 197753.0156 161417.5 224974.1094 188260.2813 231258.3125 249981.3125 207808.8594 193683.0469 239032.0781
Ile/Gly/Val 184604.3594 0 0 0 133635.3438 97699.47656 558150.6875 436954.2813 446803.25 703003.0625 763836.625 842417.5625 926638.9375
Cys/Asp/Lys/Met/Asn 185750.875 137053.4688 195858.3906 152998.0625 166542.5313 177841.5781 443556.6875 315564.1875 343330.8125 733961.375 485477.4063 487942.3438 551269.4375
Leu/Met/Thr/Ser 188752.6719 122936.4297 404929.75 238945.0781 143201.5 128525.0703 497350.5938 496790.1875 386737.5625 747498.4375 755254.125 618015.0625 729250.625
Ala/Ala/Phe/His/Arg 190241.9219 155781.8438 153620.0625 192899.8906 179257.7344 216272.875 482630.75 352705.375 445973.5 626291.9375 569833.125 606738.9375 629630.6875
Asn/Asn 191615.9063 174866.0625 208805.9375 194543.7813 186375.25 187286.3594 214310.9063 261989.4531 235140.4375 361355.75 280489 259486.0625 215576.875
Ala/Asp/Lys/Val/Tyr 192473.7031 184575.125 267918.1563 267781.0625 154478.9063 297151.5938 538980.75 534887.375 467357.6875 1370534.5 1273339.375 1286468.5 1561449.5
Ala/Ala/Glu/Glu/His 192576.7656 227772.4063 210486.6719 209841.875 201449.0781 247407.0469 244468.2969 228185.5 254248.2656 219411.7188 239678.6875 228611.4063 205216.25
Pro/His 192897.7188 205588.9844 201249.4219 234109.5313 223586.375 251591.1875 1789355.5 1282733.5 1593179.25 3017891 3183179 3416437.5 3061327
Ala/Ala/Ala/Arg 193079.8438 181221.1563 184266.3125 180451.3594 214384.0313 226141.7656 297679.1875 220292.2656 251147.8125 154472.6719 119844.8672 180226.4688 138291.1406
Cys/Cys/Gly/His/Lys 193778.2656 252244.2344 216165.875 259859.2188 191313.0625 216832.2656 352232.8125 280036.5938 349831.9688 412542.9063 348247.0313 235779.6719 280763.7188
Cys/Ser/Ser/Tyr/Tyr 196918.0781 259468.0781 183897.5625 305821.2813 160139.1406 221859.6563 182976.4219 227110.375 224660.9688 218435.5781 386153.375 273843.6563 400532.5
Leu/Gly/His 197372.6094 134877.2969 133491.6719 131216.7031 148094.8594 148338.1719 239358.375 242027.8281 251877.0156 351272.5938 291513 318985.8125 374323.125
Ala/Ala/Asn/Gln 197455.4063 215486.9688 240005.7656 204683.1094 229519.8438 227048.5313 472395.7813 385926.8125 404680.8125 551914.875 575632.3125 526512.5625 506326.0938
Ala/Thr/Trp/Arg 198100.9375 219204.9531 232635.5625 189887.0469 291102.0625 223803.8281 371184.5625 310762.4063 373990.3125 365715.75 425697 380484.4688 378088.5938
Ala/Val/Ser/Ser 199593.6094 251605.875 253700.9688 261192.8906 227868.0469 286744.8438 806707.75 568970.5 672939.625 1228669.375 1195906.375 1297298 1329894.375
Lys/Ser 201394.9063 201865.0156 211014.3281 209366.9688 256681.6094 222602.7969 310198.7188 253339.1719 306656.8438 438574.9063 444905.6875 409879.9375 408387.0938
Ala/Arg/Val/Tyr/Tyr 202542.0625 0 0 209769.4219 0 0 1024394.313 665507.0625 975655.875 2062179 2403987.25 1879350.375 1482914.625
Asp/His/Ser/Ser/Ser 205613.125 199142.2813 266674.4375 184239.0156 180148.7656 235935.2813 1155132.875 701426.625 1124730.75 2815038.5 2014561.125 2037588.25 2597668.75
Trp/Gln 208519.9844 174685.4375 188387.5625 200094.5156 216080.2969 203589.9688 358057.6563 294107.0938 274852.9375 406932.5313 339088.1875 319941.6875 306293.0313
Trp/Cys/Gly 209737.8281 181293.6094 182457.7969 155656.7031 227981.8281 181489.4531 152502.6875 161752.6406 137840.4531 137802.0938 155597.8281 169752.875 129924.9531
Val/Gly/His 214353.0156 172440.8281 267496.2188 161327.7344 112724.4609 126154.9375 221490.8125 200945.2031 320825.4688 232900.2188 180321.5469 171455.6094 184979.0625
Asn/Gly/Pro 215966.7188 263243.6875 217311.9219 253325.2344 242952.4844 229170.5313 361422.75 263405.2813 343508.5 434859.9375 421707.6563 384978 413585.5625
Met/Thr/Asp 216761.4688 221754.4219 215619.2969 207958.7344 212002.3438 177238.1719 234389.3594 218962.6563 212247.1719 190583.4375 192597.5313 266273.25 231688.4688
Thr/Thr/Thr 218157.5156 224919.4531 247236.5938 208212.625 212638.6719 271265.5 713296.5 579862.6875 601346.375 1254170.25 1169002.375 1184794.875 1315438.625
Ala/Ala/Asn/Ser 218634.4688 215425.875 203870.1719 217767.625 223649.1875 227454.7344 380956.4375 286542.0625 354257.9688 311837.8438 424557.0938 314627.9063 336855.1563
Ala/Ala/Ala/Ser 219412.3438 202446.6719 246499.7344 257319.1875 217470.9531 231300.7656 232925.4219 212853.9063 230504.0156 266888.625 248200.5938 235327.9219 225899.9844
Pro/Ala/Pro 223837.2188 220946.1719 210205.9844 227705.0313 254386.25 221260.9063 260943.2656 280575.3125 282479.4063 315500.625 248252.1719 328882.875 261052.0156
Cys/His/His/Lys/Tyr 224313.2656 293438.7813 224175.6719 272444.7188 281605.9063 198420.0781 348329.0625 360850.3438 364571.8438 624875.25 405582.0625 469968 482251.0938
Pro/Gly/Gly/Pro 224592.7969 374139.9375 299252.2188 288631.875 274109.5 335657.3438 533953.8125 496806.0938 474552.9375 562513.1875 615096.1875 600744.1875 605767.375
Ala/Leu/Asp/Ser 226086.5625 193258.7656 233684.2813 211970.2656 221595.25 184594 267311.9063 305100.125 300597.9375 390079.3125 475533.2813 483828.3125 485811.5938
Ala/Ala/Ala/Asn 232548.7188 266699.5625 273171.1563 267321.75 310556.7813 299585.2813 401808.9063 365533.5 316005.7813 310362.9688 373919.3438 422002.3438 434916.1875
Pro/Tyr 233651.8125 252543.5625 187351.0781 183898.7969 239418.1094 222856.1406 656870.5 581400.875 515095.0313 1086847.25 1315140.625 1070456.875 1230702.625
Glu/Met/Thr 233809.5625 234804.0781 195888.4688 184903.7188 215113.9531 188159.75 190463.3438 199830.9375 188155.9688 250961.9688 251320.0156 235209.4531 194737.8125
Asp/Phe/Trp/Val 237131.25 337967.5 284389.4375 318000.4063 305700.0313 279976.125 413426.4375 433743.0938 402225.6563 478066.2813 454119.3125 398347.375 485096.6875
Leu/His 241819.5781 232489.625 229375.8438 168027.375 199752.2188 180476.375 2002263.625 1771483.875 1803697.25 4373876.5 5593065.5 5350646 4596658.5
Ile/Lys/Met/Met/Tyr 245868.875 271416.8438 266262.7188 238261.875 285919.4688 293029.5938 366174.875 321469.4688 375129.375 0 0 327147.2813 451301.1563
Val/Arg 246662.3281 170089.1406 228195.1406 206019.7656 183053.6406 185422.0625 314006.7188 228165.2344 291761.9375 425504.375 365716.7188 416067.3438 346560.6563
Gly/Pro/Pro 249651.2813 287762.375 238501.25 297483.7188 239005.7656 315595.3438 1342414.375 1235123 1212756.625 2769080.5 2784161.5 2862662 2775660.75
Ala/Ala/Asp 251023.5313 300479.7813 272704.9063 277245.9063 358524.5938 281994.25 387267.6875 393498.625 379373.7188 505405.9375 497564.3125 531679.4375 553668.5625
Asp/Met/Cys/Cys 252383.0313 290701.3125 302473.5625 268297.3125 291627.8125 301297.75 309371.8438 293634.25 337041.5 263111.5938 293956.7813 264654.7813 313386.5625
Pro/Pro/Val/Gln 256507.8281 340190.3438 243308.9375 272212.5 235018.4688 286005.875 8713497 6182322 6790231.5 22096598 24752788 25223806 23855770
Gly/Ser/His 258419.9844 257339.8438 217812.1094 264010.9688 271463.6875 274268.7813 345115 291568.125 318824.6563 347320.4688 331829.9688 333682.5 289760.8125
Asn/Gly/Pro/Pro 260731.5 278582.3125 215706.2031 235561.6094 182283.3125 385675.2188 4232312.5 2984123.25 3350223 7855364.5 8228044.5 7802865.5 8130785
His/Lys/Trp/Ser 261229.6719 316934.0625 280458.4063 292467.1875 298343.6563 399741.6563 670331.25 611050.125 665933.3125 807980.625 834283.1875 990075.9375 835573.5
Asn/Glu/Ile/Pro 264931.4375 344247.25 363729.4688 364065.8125 316121.7813 327574.9063 410189.4375 368443.75 333056.4688 362482.75 331218.0938 358328.625 293722.9688
Ile/Met/Thr/Ser 265032.5938 308778.6563 404929.75 392787.4063 494918.125 330659.0313 646570.1875 452991.0313 620829.5 855168.0625 753667.6875 908874 886431.375
Phe/Gly 268476.625 277412.75 294028.2188 205104.9375 274062.75 259579.0469 2423616 1967429.5 2289307.75 4381679.5 5027616 6044203.5 6699871.5
Gln/Trp/Pro/Tyr 271408.1563 273500.5625 290989.7813 238096.2188 276788.2813 273207.75 491666.9063 429933.0938 447329.0625 519117.9375 553841.9375 546321.5625 582629.6875
Thr/Thr/Thr/Thr 272545.875 275162.6563 268165.8438 260827.3906 256979.3594 243500.7969 749308.9375 684061.375 714654.3125 987963.375 914722.5625 979587.5625 1116438.5
Ala/Phe/His/Ile/Lys 277063.0313 89399.40625 210666.5313 189023.5 460350.6875 238705.2813 0 82629.5625 0 0 0 0 159906.1563
Ala/Asp/Asp/Ile/Ile 277507.25 373864.7813 300910 286012.0625 327482.9375 239033.8438 392654.625 380164.375 334152.625 451852.2813 430322.1875 388632.875 408209.6875
Val/Ala 278544.8125 261035.25 365403.2813 386018 357632.4688 358269.5625 357148.75 356813.375 343877.875 392978.5938 395596.0938 382769.875 452594.1875
Glu/Lys/Lys/Gln/Tyr 283963.4063 307925.8438 330274.8438 315726.5 316112.3125 288452.875 469448.8438 342266.5625 367906.6563 439749.25 428753.5313 540406.75 566553
Ala/Trp/Pro/Tyr 285270.8125 271555.4375 293122.375 283124.875 296797.2188 273762.25 590020.125 412577.0313 446995.375 846231.1875 581360.875 639467.0625 716143.75
Gly/Leu 285479.0938 273274.5 319444.5313 265551.75 261963.8906 308591.6875 1926642.875 1477967.625 1736182.625 3752532 4346317 4481572 3914693
His/Leu/Lys/Pro 287937.625 300889.3438 240414.4063 304280.875 337982.0938 342907.875 560380.875 436012.3438 439977.875 534398.125 674281.625 603859.75 539953.4375
Ala/Thr/Ala/Gln 288782.5313 274186.0625 293041.4063 232176.9219 309132.375 262209 471383.125 460711.9063 495402.9688 818839.25 653724.25 588917.625 728554.4375
Ala/Cys/Lys/Met/Tyr 294406.2188 300817.0313 166671.6719 205069.4219 183024.0156 268129.875 342564.7188 235323.7656 202888.3594 377826.5313 156913.2969 0 174547.9219
Asn/Met/Gln/Ser 296511.125 296648.0313 318708.0625 261677.9844 273957.5938 256799.0313 463383.9063 457761.6563 424261.0625 928838.0625 905054.625 784155.9375 791477.125
Ala/Gln/Gln/Tyr 297393.6563 225907.6094 318052.5 359190.0313 227035.5 300389.875 308465.9688 271841.375 331837.4063 463121.6875 334091.875 375269.5 383597.6563
Ala/Met/Met/Pro 298875.9063 269697.7188 229365.3281 259312.4531 274621.2188 248402.2188 2719908.25 2804038.25 2352494 5707600.5 5240555.5 6152146.5 6199891.5
Ala/Glu/Lys/Lys/Trp 299084.1563 284444.4688 255286.1563 279368.5 306195.1875 287843.0625 402391.7813 363478.1875 409665.1563 523957.5625 569058.1875 556536.1875 504840.6563
Cys/Cys/Ile/Lys/Pro 303940.5313 322999.75 279251.625 322888.2188 274267.0625 320695.75 412980 334688.5 313390.4063 397960.9063 350792.1563 394055.1563 427872.7813
Glu/Cys/Cys 312082.9063 325745.3125 331865.2188 380616.0625 308225.8125 284478.3125 283568.5313 302524.4063 244416.8125 340397.875 229139.8438 287092.2188 266815.25
Val/Lys 313579.5 284440.7188 283418.4375 328046.3438 352628.5938 300483.5313 3182146.5 2280818 2591800.75 6522860 6169489.5 6316180 5973397.5
Glu/Ile/Pro/Pro 313890.0313 286734.0625 263419.3125 307488.4688 299267.375 347536.6563 923395.125 975745.375 777001.5 1137448.375 1227049.875 1124011.75 1162992.5
His/Ile/Met/Arg/Thr 314292.0313 261132.6563 258429.3594 297487.75 328956.3438 309979.625 319213.5313 252607.3281 311116.2188 294042.875 302113.5 302671 269868.3125
Glu/Cys/Thr 314782.5 402980.2188 329699.5938 327363.0938 341177.5938 383968.9375 522237.5313 409138.7188 458585.4688 709123.9375 538613.25 571568.375 620461.4375
Ala/Leu/Asp/Asp 317390.3438 407280.3125 415915.9375 507011.4063 531890.75 514352.1875 639497 489637.3125 723984.25 754176.4375 690016.5625 1001716.75 660009.25
Lys/Tyr 318971.1875 297988.6563 327331.75 348964.9063 300197.4063 319448.4063 671134.625 655979.3125 608614.6875 912951.5 923947.1875 897953.9375 1066225.75
Ala/Asp/Phe/Pro/Arg 320169.4688 361585.5625 290435.5938 296634.8125 370581.9063 272524.6875 397444.5 301367.1875 334452.3438 410285.9688 455401.3125 354957.6875 376147.2188
Phe/Thr 325012.6563 322355.1875 262882 324191.2188 331298.2813 239111.625 876162.375 574203.3125 626218.125 1032832.375 1007912.375 1101070 1145338
Ala/Lys/Val/Pro 325548.9375 335482.9688 283586.9375 303834.75 361802.1563 287768.25 553420.0625 471513.5938 474973.875 592731.625 647698.375 684319.0625 495801.8438
Asp/Met/Met/Arg/Tyr 334124.75 284790.9063 201087.5781 404048.7813 455538.4688 395858.2188 157775.75 150587.4219 197358.9219 89803.94531 272210.0313 96468.84375 0
Asp/Glu/Glu/Glu/Ile 336577.2188 348790.0938 414831.5625 411086.0313 345204.2188 281608.0625 473934.0938 310100 436966.25 332834.8125 362066 307748.2188 378894.1875
Ala/Ala/Glu/Trp/Trp 341958.7813 400241.3438 397926.0938 200468.7344 319673.8438 327632.1875 1167157.5 772796 1295209.75 2138714.5 1605925.875 2197519.75 1827657.25
Ile/Cys/Tyr 345805.75 239311.2188 311210.5313 397524.4063 314419.1875 293438.6875 215333.1563 244651 201587.7344 129054.7969 158657.2656 144296.2656 215918.0469
Cys/Tyr 349318.4375 240955.0625 224126.375 353404.2188 337947.625 525381.25 137980.9688 203467.1719 100831.4297 149751.9375 101610.7188 170658.3281 132302.5938
Asp/Asp/Ile/Lys/Pro 349464.3438 315229.125 381415.6563 294863.5625 330078.875 381094.625 842025.4375 355945.2188 709523.4375 768090.8125 863049.125 726771.3125 995000.6875
Ala/Ala/Ile/Pro/Gln 356686.1563 323923.5938 296008.0313 250696.8438 346294.0313 333773.9688 473113.0625 304124.5 478683.3125 621286.0625 484024.6875 570520.3125 498295.4688
Pro/Trp 357342.6875 374147.2813 450400.4688 414247.4688 384064.4688 398533.625 6078830 4358503 5039032 12403523 13219183 13012731 12444619
Ala/His 362911 432112.5938 378931.6563 547523.125 553987.75 530957.125 3158750 2374234.75 2566615.75 6567426.5 7141714.5 7769055.5 6990874.5
Thr/Val 371751.125 317226.375 272740.4375 332125.4375 302248.9375 287930.125 628398.875 575202.125 587618.5625 1534646.75 1644640.5 1389259.5 1667885.375
Glu/Trp/Trp/Cys 372672.6875 1022331.938 480839.0313 170770.7031 1256853.875 535586.625 564566.75 306829.1875 522891.4688 496751.9375 1035796.688 1254067.125 305092.875
Ala/Val/Asn/Pro 374436.375 358080.5 356847.4375 359568.9375 377181.3438 360629.375 475335.5 493343.4063 574600.625 596565.5625 754123.5 714750.5 679822.125
Ala/His/Met/Arg/Thr 374503.1563 311666.6875 323924.4688 400010.75 320379.1875 357100.25 425982.8125 396293.4063 447274.9375 296868.7813 302320.625 283131.75 302652.0313
Asn/Thr/Thr/Tyr/Tyr 390121.5938 335541.1875 308925.1875 368214.5625 350976.7188 351348.5625 372234 380298.5938 360226.2813 323158.5938 295660.4688 307547.75 244035.3125
Val/Val 393775.4375 383543.75 565514 452932.25 458519.875 460701.8125 2704454 2042953.5 1941952.5 5128475 6014386.5 5821695.5 6081035.5
Ala/Cys/Cys/Cys/Asn 394269 382876.0625 405400.25 477430.125 401967.0625 420381.6563 777909.6875 854115.25 738097.9375 1726910.75 1796048.375 1807099.5 1760164
Ala/Pro/Ser/Ser 394279.0313 456941.125 470813.4688 465752.125 411569.4063 410130.5938 623591.75 611507.4375 716721.25 814699.125 764773.875 784780.5 744554.4375
Ile/Thr 396041.7188 381937.4688 677514.9375 462803.1875 649476.625 369094.3125 1072460.625 900194.375 1263592.375 1863060.875 2035983.625 2006477.625 2250529.5
Ala/Val/Gly/Pro 396745.75 412831 392748.5313 392979.4688 427090.1875 414161.5625 12774723 9311363 10127907 22557618 23913718 22831490 21788234
Asn/Pro/Arg/Thr/Trp 402339.3438 382131.625 453923.625 323003.625 299376.2188 282579.8125 518859.4375 314850.8438 539234.6875 623066.3125 424547.6563 391848.6563 411300.7188
Myxochelin A 415930.5 513562.3438 579197.4375 588617.375 460389.1563 629747.125 714517.0625 495698.0938 555558.5 927751.4375 519143.3125 662232.625 920128.6875
Ala/Leu/Ser/Ser 441628.0938 449652.1563 455731.3438 497982.5625 476238.4375 486339.9688 727236.5 592281.25 632629.3125 725483.6875 739650.4375 729664.125 734609.0625
Asn/Lys/Gly/Gly 443917.2188 428944.9063 406484.6875 490713.9688 422646.8125 464349.9063 623115.0625 721291.625 614755.3125 746484.4375 723273.375 791514.9375 664727.6875
Ala/Lys/Val/Gly 455002.9688 399963.3125 459975.0625 404077.0625 475117.5 465214.0313 642230.375 612286.6875 709566.125 954430.1875 968887.0625 959132.8125 963753.1875
Ala/Val/Gly/His 458977.0938 393965.75 406885.9688 385202.2813 440435.5 441895.0625 461864.1875 462940.4375 455621.25 546534.1875 503503.2813 530649 512999.4063
Ala/Asp/Ser/Ser/Trp 476487.25 447320.8125 558932.9375 555086.8125 582595.5 568935.5625 641545.375 534636.6875 685518.375 503086.5 553483.375 558151.8125 496329.8125
Ala/Glu/Ile/Lys/Thr 489424.1563 290262.9688 241917.4844 375206.5625 335698.6875 455739.3438 426966.375 194883.9063 199762.5469 321911.0313 241172.25 202411.9688 199661.1563
Phe/Ala 496045.9063 459161.8125 423992.375 408756.625 551591 550275.5625 1063769.625 1033864.75 1141917.5 1865195.875 2112218.25 2157011.5 2264742.5
Arg/Asp/Gly/Ser 497118.5 456309.5 479948.1875 532976.8125 448435.1563 506318.9375 1231440.125 1088726.5 1173894 1944427.125 1852795.875 1981610 1874727.75
Val/Gly/Ala 507221.4688 467386.9063 464344.4375 447534.7188 427964.8438 505592.4688 726475.3125 675888 634183.4375 914517.3125 853007.1875 937687.1875 1058863.125
Leu/Leu/Pro/Ser 510103.5625 534802.6875 546623.875 559045.5 529343.0625 540322.75 10371411 8364479 8827520 20521436 23161012 22596840 21900824
Ile/Ser/Val 513278.25 493403.625 486488.8125 423973.25 452745.25 466587.1563 638103.9375 602030.5 644718.4375 926432.75 836013.5625 833189.4375 1017745.188
Met/Thr/Thr/Thr/Thr 517579.9063 530340.1875 470062.8438 486998.625 494147.0625 451412.0938 882880.0625 765982.8125 756028 846484.8125 786590.25 870673.5625 808023.25
Ala/Lys/Gln/Val/Tyr 518010.0625 783868.4375 794090.8125 784595.0625 727971.5625 737406.4375 1171290.875 910621 1019349.188 858385.375 1096532.75 1033142.313 1136352.75
Met/Ala/Gly 535868.8125 613961.5625 595791.8125 610550.5 491598.6875 608629.625 685982.6875 506535.2813 693797.875 739159.9375 655586.5 574519.75 732143.6875
Met/Ser 554982.4375 243153.2031 144716.8125 320684.5938 214928.0781 389202.0313 80525.89844 119683.4922 242378.5938 90509.60156 75928.50781 76728.07031 67501.58594
Cys/His/Lys/Tyr/Tyr 558307.875 378983.5 366027.8438 448113.0313 523485.2188 541434.4375 442089.4375 439711.6563 505864.5313 423402.1563 239437.0156 423121.2813 264729.5625
gamma-Glutamylleucine 560555.125 524867.4375 534826.6875 561878.5625 458235.1875 483846.2813 592713.5 546917.8125 659757.75 514772.7188 610121.5625 598022.8125 580396.6875
His/Ile/Met/Pro/Arg 560863.5625 706083.0625 633633.9375 684992.5625 604389.875 504620.3125 863224.75 957155.5625 944766.5 899929.75 939050.8125 844390.875 766466.1875
Ala/Glu/Lys/Lys/Tyr 562872.125 531636.875 564037.125 576736.4375 721072.625 585557.75 740056.1875 633768.5625 579629.3125 760624.25 701103.375 470996.9063 856353.75
Thr/Trp/Cys 565319.0625 570309.0625 455126.1563 532004.0625 491268.25 440977.7813 640241.3125 828180.1875 655601.9375 674187.25 597265.25 707096.3125 558588.5625
Leu/Ser/Tyr 567745.9375 554938.625 524347.75 564249.625 527360.875 590712.8125 1044331.563 1007872.25 1025001.688 1415601 1610945.875 1699954.625 1651513
Val/Val/Tyr/Pro 580199.875 581927.6875 544751.3125 588214.875 586476.4375 604760.5625 1486697.5 1383378.75 1531937.625 2752809.5 2654075.25 2526845 2781465.75
Ala/Leu/Gly/Ser 581846.25 584725.625 646999.8125 604192.0625 559536.875 577590.9375 1035190.75 974216.4375 906095.8125 1254418.25 1255307.625 1210523.625 1375636.25
Thr/Cys 596531.8125 384689.5625 381378.375 426860.9375 563090.625 666977.875 554694.0625 407045.0938 334000.375 461183.3438 377633.4375 369676.125 474552.5313
Asn/Met/Thr/Thr 607695.75 393005.8125 461035.4063 568656.25 598693.1875 549444.8125 1174037.625 1294915 1374051 1021098.875 1126310.625 1068296.625 898192.3125
Pro/Ser 609619.9375 545980.375 538818.9375 601760.3125 587703.25 558591.4375 1382348.625 977805.1875 1299523.75 1881998 1762211.5 1704535.625 1570838.125
Ala/Asp/Gly/Arg 622747.4375 503478.5313 513651.5938 554380.375 549402.8125 661023.5625 1970280 1499205.125 1823053.75 2725142.5 2759170 2689704.25 2952937.75
Asp/Ile/Ile/Asn/Pro 657888.3125 638408.9375 676796.5625 752310.8125 671788.9375 701545.4375 1080009.125 913810.25 1069379.875 1192634.75 1195468 973275.1875 1172009.25
Lys/Pro 683933.8125 900304.4375 879275.9375 856812.375 1136231.125 983965 10315966 7945902.5 8194147 19922282 20507122 20383982 18789984
Cys/Asn/Pro/Arg/Ser 703344.1875 528094.375 615718.1875 620281.9375 721989.9375 512325.0625 933297.25 717975.8125 796805.0625 1028291.063 494608.5 868634 627671.375
Ala/Asp/Ile/Pro/Thr 707468.25 954388.25 895833.0625 904260.3125 903453.1875 941932.5625 1863177.125 1446454.25 1590071.625 1816651.75 1699141.125 1807207 2043608.375
Val/His 712630.4375 877181.625 905591.625 752255.625 942538.5625 1047274.313 1723251.625 1381059.375 1457372.75 3511036 3735210.5 3951150 3644734.25
Asp/Phe/Gly/Gly 718848.5625 650097.8125 697360.8125 722814.25 751220.25 721512.9375 1131867.5 848375.375 1017138.75 1289065.75 1200207 1296091.875 1106265
Gly/Pro 722725.6875 689639.8125 690646.375 751111.6875 649807 667793.4375 1819064.75 1336819 1422813.75 1905319 2115561.25 1976429 1783943.75
Glu/Met/Phe 731469.375 683240.375 580994.5 808503.375 1111877.5 547258.5625 723851.875 1078111.75 1389820.875 1225244.875 967053.6875 1834130.25 2584479.75
Glu/Lys/Pro/Gln/Tyr 750171.875 700878.6875 901294.5 794940.6875 945250.8125 590012.3125 860439.4375 772301.625 697356.4375 543426.5625 603820.8125 614113.875 335777.4688
Cys/Cys/His/His/Trp 752250.1875 850646.125 637435.5625 492179.6563 927947.0625 578220.5625 723873.75 817316.1875 564746.6875 563376.125 1503134.875 515582.3438 583810.75
Ala/Asp/Cys 761676.8125 765732.375 991019.1875 832808.4375 723113.6875 743779.9375 1304170 1160452.25 1339872.5 1413397.625 1638402 1600873.625 1769787.75
Phe/Asn 768401.125 815730.875 941164.1875 911677.4375 657889.0625 566979.8125 4713335.5 4106803.75 3624538 10181902 9093876 7538044 8938002
Asn/Thr/Asp/Gly 768978.3125 714983.0625 800088.4375 759931 768881.1875 707014.625 754012.3125 687609.875 770253.25 682402.5 593504.875 770569.5625 770854.8125
Cys/Phe/Gly/Gly 771485.3125 500111.0938 506863.3125 601458.5 636463 812740.1875 395830.3125 468999.5625 365856.375 365004.25 393107.6875 404355.5313 396512.9688
Asp/Gly/Asn/Asn/Asn 772268 867704.625 825732.125 801871.1875 826513.0625 775913.875 783421.125 743472 807785.875 755700.125 669822 741416.5 714902.3125
Pro/Gly/Ala 786486.875 707402.4375 843800.75 829741.6875 871641.1875 781929.6875 1421332 1279215 1289579.125 1699064.5 1779282.5 1680075.875 1797053.875
Asn/Asn/Asp/Gly 798698.9375 618824.6875 790325.1875 820919.5 1085326.875 789997.5625 725802.3125 776031.6875 650176.1875 682338.25 625162.9375 551992.375 672035
Asp/Asp/Asp/Arg/Tyr 819599.625 880682.625 787269.125 825659.875 823084.4375 911246.4375 759241.75 814323.75 722033.0625 634383.6875 612795.0625 650864.875 587096.0625
Ile/Gly/His 839593 850219.0625 729983.375 721506.3125 793561.5625 737429.625 1068159.375 1129303.875 1105735.5 1401850.625 1368386.75 1234178.5 1175565.125
Val/Glu 843048.6875 664593 690553.75 722766 686832.125 743431.8125 1250006.5 1125815.625 982108.125 1547140.625 1544821.125 1561903.375 1703407.75
Ala/Met/Thr/Ser 884459.8125 981900.25 930065.1875 978377.6875 1109733.25 1001172.125 7213421.5 5422121 5982726.5 9976535 9618695 9201621 8856089
Ala/Ala 896929.6875 848532.75 750271.0625 959505.875 985071.875 849437 798275.125 945648.75 820412.4375 1000403.813 1164928.125 1047967.813 1184412.625
Ala/Lys/Asn/Pro/Tyr 925764.3125 1047916.125 1014774.625 901528 954331.3125 842371.75 1254069.625 930966.0625 1200729.875 1079295.5 1275885.75 1041406.125 1369776.5
Ala/Ala/Pro/Arg/Tyr 945902.125 869466.875 1087260.75 1034568.313 1252020.625 810765.5625 1351814 1015325.688 1232651.875 939019.625 718948.8125 939842.375 1267067.875
Ala/Ala/Gly/His 950052.9375 1062767 1107647.375 1043017.25 1037152.125 988011.5 2052360.375 1782402.75 1895956 2250018.75 2220346.25 2187713.5 2303247
Phe/Lys/Arg/Thr/Tyr 967526.625 517147.6875 473052.0313 581894.3125 726769.8125 714918.5 355325.875 371062.625 601735.625 327962.375 226945.5156 250982.2344 238663.9375
Tyr/Tyr 973145.875 1073357.625 1732770.625 1167693.75 1203294.75 1508629.875 2589258 3005857.5 2332832.75 2531255.5 2633162.25 2687661 3417356.75
Glu/Phe/Lys/Gln/Val 976717.1875 925838.4375 802377.1875 838837.125 790141.3125 1299960 1495203 962162.8125 1096393 1245279.625 1219986.375 1041403 1109703.375
Gln/Leu/Thr/Gln 995133.5 906866.125 1006136.75 698500.8125 642692 740124.0625 1192804 1106233.5 1165566.125 1592019.5 1503981.125 1518975.375 1509090.875
Ala/Val/Val/Ser 1024931.625 1114280.5 1040393.563 1017691.813 1014241.563 1038464.75 1365524.25 1131992.75 1318516.5 1426220.375 1478347.25 1444293.25 1402872.25
Leu/Asp 1037603.688 943787.1875 930819.5625 916400.8125 978999.6875 1005353.438 1546185 1410362 1532792.125 2191934.75 2327218.5 2212435.25 2027559.375
Ala/Asn/Asp/Ser 1091801.625 910955.6875 998988.625 789637 768881.1875 704540.375 771465.6875 636993.625 654629.375 998978.5 1029487.875 1110793.25 1016159.125
Ile/Cys/Phe 1098061.5 1062670.25 1115882.625 1081424.125 1126682.875 1083166 812357.4375 1141693.5 798864.0625 565753.8125 766756.75 628009.625 735694.1875
Val/Leu 1101703.25 971855.0625 1043989.25 994000.6875 1142792.125 1027524.438 3030869.25 2163223.5 2777903.75 3902844.25 4131214.25 3716085.75 4190506
Glu/Lys 1122195.125 1311220.875 1457711.875 1337834.625 1337622.625 1232007.25 2515924.5 1955834.25 2190398.75 3750430.75 4085631.5 3872891.5 4222320.5
Phe/Gly/His/Lys/Arg 1131712.75 994266.1875 956240.4375 970922.4375 1046922.75 905824.6875 1654781.75 1334123.875 1524766.875 1763216.75 1428487.125 1408599 1686172.375
Thr/Ala/Ser 1133977.75 1127584.875 1123249 1078914.75 1085292.875 1099700.375 1375948.125 1395689.75 1415829.625 1752787.875 1542285.375 1560236.375 1803430.375
Lys/Thr/Ser/Tyr 1178022.75 1066434.25 1157092.75 1158409.375 1072463.625 1199785.75 1585437 1422075.375 1558165 1864940.875 1636497 1472907.875 1534385.625
Ile/Ala 1184201.125 1107937.75 1004359.813 816896.0625 930808.625 795272.25 11815135 9773822 10506097 23338772 27607786 28468712 28150550
His/His/Asn/Trp/Trp 1185218.75 828390.25 766729.5 1203490.625 890062.75 1072914.875 668978.375 643151.125 521846 596871.1875 332482.6875 366023.8125 382929.4063
Ala/Ile/Lys/Lys/Trp 1228113.25 771913.25 710662.5 775024.875 652720.0625 774645.6875 878316.6875 915312.5625 802432.6875 1018051.938 839911.3125 712624.25 724232.375
Asp/Lys/Lys/Pro/Tyr 1289061.625 1297999.125 1327235.25 1317316.75 1797135.5 1642228.5 1877982.5 1760512.25 1656542.375 1838587 2057844.5 1771211.75 1675917.875
Glu/Pro/Pro 1356994.375 1206850.375 1202042.125 1424236.125 1232842.625 1302385 1314509.375 1184286.25 1117711.125 1535081.375 1628501.375 1619006.25 1537413.875
Val/Asp 1422468.625 1301210.125 1503463.375 1397492.125 1267127.25 1390277.125 1721876.625 1465611.625 1713798.5 2704073 2807350.5 2781128.5 2863306.5
Val/Pro 1510087.25 1146894.375 1301943.75 918435.875 1076643.125 2922608.75 2203654.5 2434320.5 3131684.5 11218205 11476892 12236475 12856136
Ala/Phe/His/Pro/Arg 1543541.125 1861864.75 1971649.375 2055535 1654601.125 1910717.125 2966740.75 2715750.5 3681154.25 4153647.25 3776786.5 3527881 3794531.5
Cys/Gly/Pro 1543775.75 1289489.375 1222510.875 1517505.625 1536433.5 1766537.875 1571668.625 1256955.75 1254207.625 1189055.375 1148126.25 1084740 1046660.938
Val/Ser/Ser 1566143.125 1426318.375 1494756.625 1572403.875 1461995.5 1784455 1684602.125 1855469.625 1991507.75 1888288 2144432.75 2203878 2263309.25
Cys/Asp/Met/Arg/Trp 1598447 1622429.375 1828414.625 1894679.625 1702456.125 1623706.875 1794550.125 1793976.875 1490667.75 1456758.25 1522333.25 1460485.625 1454402.75
Leu/Pro 1656814.5 1646579.25 2970272.25 2985597.25 2960742 3239462.5 10080426 9588691 10308809 15586539 18240074 17467614 17482210
Glu/Arg/Arg/Arg/Tyr 1689640.125 1317587.75 1342126.75 1621250.25 1439901.875 1534334.5 991127.1875 768566.125 865045.4375 827941 624628.5 652789.6875 353803.25
Ala/Leu/Lys/Pro 1699340.875 1491742.875 1571544.875 1452873.375 1532182 1623407 1760248.5 1678967.875 1614396.75 1625669 1607021.5 1673731.875 1449111.875
Asp/Leu/Lys/Lys 1703155 1293327.25 1357311.75 1277725.125 1492436.625 1407518.25 1518751.25 1290281.5 1370862.75 1716579.125 1551278.375 1521993.5 1370362.75
Asp/Ile/Pro/Pro/Ser 1718158.375 2414572.25 2447886 2004185.25 2324144.5 2110189.5 2840293.75 2727427.75 2914515 1969166.875 2769082.75 3187175.5 2691144.25
Pro/Val/Gln/Ala 1860738.875 1758502.5 1953778.75 1859839.25 1823309.25 1847213.5 5631547 4402486.5 5038864 8793847 8624172 9197518 8609870
Ala/His/Ile/Ile/Gln 1891333.875 1982967.375 1789660.75 1836719.625 1893190 1923478 2230561.25 1781905.875 2022386.375 2242761.25 2226063 2118747.75 2430653
Pro/Val/Asn/Phe 1985238.25 2345181 2108514 2016899.875 1908245.75 2082123.875 58552504 41968520 50125496 98343584 103073504 100702776 97098760
Ala/Asp/Met/Thr/Thr 2220335 1668351.125 1955974 2031600.25 1668207.25 1911128.5 2857556.25 2387818.5 2379209.5 3084857.75 2635885.5 2749411 2869754.75
Cys/Asp/Phe/Pro/Pro 2271725.5 1948625.25 2447600.75 2136770.75 2591057.75 1887113.625 4989292 4866886.5 4218236 3519008.75 2764033 2488406.75 2975404
Pro/Asn 2302308.25 2217130.5 2270307 2296249.5 2743536.75 2293778 18678588 15123553 16527519 29921396 31151132 28908048 27718776
Ala/Ala/His 2457526.5 2367345.5 2373010 2354015 2477950.75 2340840 5638920 4486948.5 4716007.5 7288645 7497070 7136984.5 7259132.5
Asp/Glu/Glu/Lys/Lys 2535981.75 2313402 3216257.5 2679185.5 3060788.5 2601777.75 2168320.75 5893916 2613027.5 2095607.875 2823643.5 3054831 3643494.25
Cys/Cys/Asp/Pro/Trp 3005952 2864949.25 4141043.75 3163331.5 2601216 2419312.5 2940443.25 3584182.25 2540469 1988912.5 2510624.25 2019862.25 2304893.25
Ile/Pro 3005954.75 2583224.25 2681197.75 2766085.5 2597107.5 2710138.25 2670750 2428568.25 2842920.5 2410296 2527141.25 2622716.25 2643750.5
Ala/Leu/Thr/Ala 3900370 4223916 3880199.5 3824481 3819474.5 3849390.75 4209784 4247898 4236506 4106188.5 4099939.25 3868531.25 3919283.5
Cys/Asp/Glu/His/Trp 4104318.75 2924979.5 3425114 3515197.25 3672067.75 3464138.75 3135663.75 2196512.75 3276714.75 2754368.5 1928614.875 2031971.375 2472300.75
Pro/Glu 4307633 3793488.5 3897994 4129735.5 4198954 4052812.5 28057186 23206768 25417702 51755612 51708936 50755832 54646452
Asn/Gln/Thr/Tyr/Tyr 4312700.5 4064557.5 4352603 3861366.75 4219421 3718020.75 4055977.75 4486529 4015804.5 4266499 3460397.75 4151191 4032734
Glu/Ile/Gln/Thr 4473211.5 4315194 4458811 4558343 4735698 4935113.5 6167686.5 6060257.5 5690483 7216753 7403603.5 6387442 6766161
Cys/Asp/Glu/Phe/Tyr 4899980.5 5539801 5273459.5 4970182 5017338.5 4564911.5 3482767.25 5972507.5 4571046.5 4335231 3333467.75 4856582 4004912.5
Cys/Gly/Arg/Arg/Tyr 4935135 3645872.75 3973843.25 4626200.5 4713986 4827710 3778899.25 4319004.5 3548705.75 4215570.5 4151940 3068296.5 3584969
Asp/Phe/Lys/Gln/Tyr 4976995 2777234.25 3624986.75 2359772 3798272 4886411.5 2955103.75 2948516.75 3113778.25 2869820 3429691.75 3483762.75 2565840.5
Leu/Ala 5618723 5309766 5562153.5 5511888.5 5536332.5 5660373 6119864.5 5177780.5 5689891.5 5166674.5 5731417.5 5949675 5774998
Ala/Phe/Ala/Ala 6913381 7584436 6630795 7541398 8918909 8046810 16332077 14764232 13892200 18190444 20932386 19221154 21059206
Cys/His/Ile/Gln/Gln 7673415 6457058 6963400.5 7147273 7469009 7064430.5 9668232 9225164 8994532 9804835 9291781 8812810 9246916
Pro/Thr 7973357.5 8110353 8451192 8955385 9044861 9158185 103004080 79571160 89692640 165775696 164100624 159380176 156849248
Ala/Leu/Asn/Ser 8043880.5 7973757 8641642 8631364 8587963 8485246 13733032 12310858 12421718 10647760 10901151 9804929 10702151
Ile/His/Val 8251473.5 10720984 10241530 10343398 9651385 9399704 17308972 16348684 17875674 17524540 20545610 18918614 20411310
Ala/Pro 8379151 8239769.5 8060213.5 8537686 8943083 8694040 126692552 88943656 103265400 213947392 216884320 219991056 215164096
Cys/Cys/Asp/Lys/Gln 10177592 8402422 8478065 9578624 8243507.5 7944089.5 12660365 11975942 11569216 14079622 12399459 11432647 12911621
Ala/Ala/Glu/Ile/Pro 13327302 13771141 15602204 15277589 14567017 15740556 25262460 18584988 25423730 23643532 24188358 25375214 27821068
Pro/Asp 13926538 12988110 13654685 14673830 15581973 15166517 125717776 102900504 118020320 263377312 256197232 258292400 271517216
Gly/His 14583014 14397669 14996213 14947993 14461639 14471962 14436506 14062368 13976699 14075606 13931653 13757788 15732167
Asp/Phe/Ile/Lys/Asn 21148274 22647534 23629618 19240902 22368992 24661076 23289374 24685860 21421730 19327262 26443916 23743560 16332244
Ile/Lys/Pro 43706076 43738556 44666380 46952484 44078868 44040576 53616856 48351452 51239792 46057700 50584992 49296052 46695564
Asp/Val/Pro/Ser 81295544 73811888 76298768 81330536 79302640 82552232 126505840 106594696 113130424 140046832 129369608 130214856 133510256
Ala/Glu/Ile/Pro/Thr 173231648 200791392 203791152 175161824 185831376 168578768 284197632 248375872 261731472 272510400 244113200 235710688 248612224
N-(eicosanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 3874801.75 3526069.75 3631692 3575959.75 3512448 3523786 3536046.75 3729559 3249948.75 3509108.75 3120795.5 3045566.25 3173919
N-(docosanoyl)-pentadecasphingadienine-1-phosphoethanolamine 5032095.5 4948298 4708749.5 4589593 4666219.5 4355484 4350184.5 4659994.5 4704750.5 3898346.25 3880747 3925579.25 3808080.5
N-(tricosanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 5196313.5 4458300 4895537 6437120.5 5807351 5447292 5484087.5 3913145.75 5111115.5 5218220 4555993 5317524 4718320
N-(docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 26113356 17594698 18304886 24769104 18995676 18019754 26086838 21685482 25059690 15698067 21922154 16378058 14110033
6-O-Methylarmillaridin 0 0 0 0 0 0 0 3759 0 68816.5625 33695.39844 60692.6875 76181.89844
2-O-methyl cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate 26075.74219 0 0 23830.38086 26679.36914 0 0 27972.00391 27250.43164 32811.47266 33374.23047 26980.20703 40927.16797
1-dimethylarsinoyl-decane 47096.98047 60985.12109 68861.61719 44634.82031 43145.36719 59323.91797 114821.5859 74793.1875 107241.0625 152660.9063 156126.0625 128025.9063 151844.2344
20-hydroxy-prefusarin 54901.82813 34870.03906 46059.89063 68841.96094 49874.69922 41570.75391 106765.3281 81759.82031 107780.3359 104628.4453 118382.2344 109038.3047 98516.00781
2-(N-Methyl-perfluorooctane sulfanamido) acetic acid 55655.60156 0 48856.125 0 41436.59766 51759.29297 56602.78516 3759 0 121985.5156 103080.4063 94229.95313 94869.9375
gamma-glutamyl-L-alaninol 55688.48438 49188.53516 49274.38672 48146.53906 45481.21875 34857.55469 69704.44531 47596.78125 66926.91406 65886.35156 72391.07813 70861.64063 89708.5625
Acetylphosphopantetheine 57102.45313 55560.52344 58249.78516 64583.28125 42456.31641 78708.375 180923.9531 115181.5313 158662.7656 157332.4219 97584.89844 96327.53906 156196.2344
O-(17-carboxyheptadecanoyl)carnitine 57261.69141 73198.60156 61388.85547 63537.42969 102622.8828 60767.53906 106424.8125 55581.94141 67464.96094 57696.00781 55983.92578 69954.95313 57320.55859
quinocarcin 58130.35547 42213.98828 26157.59961 63702.10547 48856.40625 33423.02734 202819.0938 119133.2266 98190.32031 336074 236057.5156 116569.5625 87539.07813
"(1,3-diphenylpropoxy)sulfonic acid" 61257.11719 64768.00391 57267.48438 82466.45313 56980.01953 74054.88281 73015.35156 69350.07813 52843.14453 76033.67188 72689.88281 67420.34375 93748.9375
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 70902.49219 94592.4375 98574.94531 108409.8516 78848.97656 100669.4219 264478.125 214329.9375 239189.8125 486291.5313 608394.5625 592549.5 553564.25
2-nitro-1-propanol 73102.35938 64520.67969 165000.6094 181776.9219 111179.3438 105272.8281 237948.8438 189767.8594 189370.6719 402282.625 394736.4375 364325.3125 343785.7188
manumycin B 73370.01563 90322.28906 91702.47656 108165.6328 102108.0156 75929.85156 224287.0469 191875.0313 197822.875 240639.8594 292071.625 304736.4688 362488.375
"2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol" 74036.07813 65267.02734 64679.97656 81735.89063 65744.47656 60499.33594 99797.28125 88246.57813 78423.20313 112032.6875 106378.3125 93704.91406 91592.60938
Coriandrone D 75954.17188 79850.96094 65972.34375 78452.73438 66687.26563 101235.0703 105753.4141 89187.875 87171.21875 83555.29688 107808.2891 70687.29688 48800.01172
"alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate" 79661.34375 71158.01563 72124.21875 81487.05469 82485.58594 56779.04297 111347.0156 89998.9375 114694.7031 188062.5469 154702.375 162745.8594 180603.8125
Cyclohex-2-enone 85322.25781 56321.125 87924.85156 126658.8984 129644.2734 124402.8984 54574.96094 71444.67188 96832.23438 109299.6641 77215.17188 155691.8594 77715.47656
Convicine 85928.03125 81441.09375 90822.65625 114985.4219 89440.55469 97758.49219 95755.54688 79610.75 77980.8125 89072.82031 84940.625 85683.27344 79725.44531
"3,4,5-trihydroxy-6-({17-hydroxy-11,18-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0,.0,.0,]icosa-1(12),2(9),4,10,14,16,18-heptaen-15-yl}oxy)oxane-2-carboxylic acid" 95190.5 88189.75781 101758.6563 84004.17969 85353.90625 101082.9844 178803.1563 155641.7031 128354.6563 158354.4063 211586.9688 134725.2813 172726.8594
Phosphinothricin 96586.96094 104682.4453 98121.21094 72114.65625 98654.64844 114933.2734 108034.9297 128551.0469 130186.4766 106093.0625 119797.625 140831.1719 156441.0938
"3,4-dihydroxybenzoate-spermidine" 101911.4219 107882.2813 107289.1016 106387.4375 116328.0078 106888.4844 97181.90625 134245.8594 119550.2422 89206.80469 98928.63281 101381.6719 109626.7656
N-Desalkyl flurazepam 106296.4453 123692.9922 135768.2656 119423.2969 142159.6406 142771.625 235147.9844 225003.7188 215020.4531 232783.5 234996.0469 287816.2188 256681.2969
Nalpha-Methylhistidine 110206.0781 74242.29688 69765.03125 100387.0313 90261.28125 111370.5547 162553.625 129221.4297 103443.5781 198217.2344 164677 169639.9531 163554.3906
Brunfelsamidine 113154.3516 96777.44531 144696.5313 107160.4688 109908.4219 108765.2422 222690.3281 190956.9063 273183.4688 415829.125 305615.9688 407573.875 405830.4375
6-Amino-9H-purine-9-propanoic acid 114389.8438 132659.9531 148426.1563 137065.2656 140344.7656 152684.9688 161892.6719 158873.9063 148534.875 149751.5938 165293.125 174270.7656 126682.5781
Mimosine 115430.1016 86988.82031 95438.04688 66335.24219 80705.24219 81457.35938 325159.5313 245064.6719 275361.3438 633417.125 639054.9375 551660.625 580754.375
Procaterol 121530.9844 122223.8438 105047.7188 131595.2344 120489.2578 108718.7266 120218.125 131091.1094 138951.8906 109908.2188 107885.1875 193069.9063 120233.7344
16-dimethylarsinoyl-hexadecenoic acid 122860.9141 121295.2891 166555.8281 154583.4844 173558.5313 163809.5 287210.375 220794.3281 213933.1875 230765.1719 260308.0469 288342.9375 295745.25
"L,L-Cyclo(leucylprolyl)" 131656.0156 167478.4844 128831.3672 152957.3906 163280.9219 169024.6406 184257.7188 247450.2969 195063.6406 207977.7969 185508.5313 197632.375 153812.2188
"xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole" 136372.4688 141357.3906 150850.625 131383.4531 148127.8438 157086.5 299657.625 228932.5313 251608.2969 350308.0313 382863.4688 447695.4688 478476.9063
3-nitro-2-butanol 137185.5781 103808 117925.3203 101488.8281 92931.57813 103350.7422 277540.75 286093.125 230994.5156 622799.5 435735.75 348271.5625 491120.0938
Linamarin 137511.9375 154040.2344 158618.25 212366 140509.6719 167296.5156 190376.8906 182727.375 184865.0938 184223.5 170432.3125 161786.5781 144967.9531
Thiomorpholine 3-carboxylate 143613.8594 178946.875 153288.2656 215752.4688 174707.625 174425.3906 237826.0313 292916.25 319248.7188 190147.2813 280621.8438 313500.1563 270968.1563
5'-Dehydroadenosine 144039.4375 272932.6563 224304.7969 171226.375 194040.6719 258435.9688 263903 319298.375 365085.8438 308589.125 486153.7813 478120.0313 531337.75
Sarcodon scabrosus Depsipeptide 152032.3438 172628.8438 178694.2969 205974.2188 236300.0469 238819.8125 197772.9844 191641.75 206420.3125 288430.4063 172960 157515.3281 239714.5625
3'-amino-3'-deoxyadenosine 153295.9531 149314.1563 111670.0781 128517.7891 180589.0781 150277.8906 411499.2813 323579.7813 412479.6563 281490.3125 407457.9375 320690.6563 294082
phenyl sulfoxide 157024.9375 142435.3594 155663.875 161202.0156 137244.0313 147585.9375 167541.75 150675.8906 136835.5938 111244.3594 139456.3594 90675.40625 123410.1094
diamide 159736.2188 122097.4297 146416.8906 147232.8906 135813.6406 188906.0469 169229.4063 168994.5313 172057.8906 165883.2813 214889.1406 219233.9063 263533.0938
Cohibin A 165742.5469 224521.4219 114480.5313 109383.5 0 235824.5469 327566.4688 195709.5781 298446.8125 665622.3125 653729 545095.9375 623459.5
Tritoqualine 168012.0625 170770.6719 156730.4375 138123.6719 191418.6875 181307.2969 138517.7344 127007.7266 137641.6563 175066.6094 145766.5156 139644.7656 165799.4219
hexenedioylcarnitine 170963.7813 174019.5469 174472.4844 219355.1094 187221.4375 161828.2656 155716.875 160704.3906 170044.4219 196812.5781 215647.3125 146471.2344 159496.6406
nva-FMDP 177359.6719 203562.375 168075.6719 178776.9063 182295.6563 205903.6563 214524.7969 204197.9375 217030.75 121868.9141 168854.7031 164643.2188 200433.9531
dodecyltrimethylammonium 177570.6094 200883.0313 208938.2813 224275.1406 188143.5625 206543.5469 191564.1719 182680.9688 200837.4688 184705.9375 187362.6094 228551.7344 230236.9219
benzoyl cyanide 179558.0313 0 0 221621.8281 156113.4219 257794.2344 0 125649.2578 0 0 0 0 0
Carbidopa 179647.7813 118305.6016 114161.9219 142701.4063 144783.6875 193058.7188 143873.5156 142439.8125 152029.2813 168104.4688 162193.625 168401.6094 206766.5
"3',4',5'-Trimethoxycinnamyl alcohol acetate" 181970.875 163339.125 89553.52344 187556.0938 160087.9844 282132.125 115473.4922 123030.7656 143344.8125 68689.9375 110905.2109 60132.77344 106026.6797
"Ne,Ne dimethyllysine" 183334.9219 161491.8281 175800.9219 169917.1406 184374.5938 181462.125 459469.0938 385302.9375 403098.4063 613907.5 567741.6875 643591.1875 560583.5625
magnesium-protoporphyrin IX 13-monomethyl ester 192578.7188 323026.2813 338028.9063 240917.9688 264758.6875 167241.7656 417971.1875 416661.6563 366182.3438 482460.875 402308.6563 364051.4375 375830.4375
Phenylethylmalonamide 192735.5469 230785.7031 185623.6875 181985.5 217085.1406 191704.7188 407888.0313 347609.375 338355.5313 561424.5 602038.9375 502850.3125 505014.3125
Polyoxyethylene dioleate 194590.0469 220681.0156 102572.9063 200547.75 279846.25 196942.75 318393.4063 164003.25 276556.4688 810660.9375 372414.9063 530572 478658.4688
Kanzonol V 194982.0313 228238.5781 200583.8281 269336.4688 260436.1875 257979.0156 258727.7188 285337.375 294899.0938 297646.9063 264622 252382.8438 328835.4688
Hydroxyprolyl-Proline 195276.9531 152261.0781 159390.8438 172225.9219 196210.8438 152135.5469 268696.5625 222154.0156 247639.6719 336280.7813 403432.75 356354.7188 352672.1563
6-Hydroxy-R-acenocoumarol 201434.5469 86478.38281 0 204122.9688 223321.8594 359573.875 78247.13281 73144.6875 68185.04688 132676.5313 67528.95313 85819.14063 79054.65625
N-(1-Deoxy-1-fructosyl)proline 202331.3281 178025.125 187001.2969 189116.125 173122.5156 166459.5625 194075.2969 170750.625 187165.5625 184600.3281 212103.0156 252336.9219 200747.9375
Butenylcarnitine 203360.7813 163148.2344 193903.6875 164649.5 172567.6563 185594.6406 187821.0156 186367.125 219943.9063 233445.5 162950.0625 176410.1094 166026.5938
LPC 210510.8594 226511.6094 193556.7969 151342.6406 351902.5 202986.875 330587.125 222384.9063 283051.2813 259869.0156 212209.25 192652.375 231960.0938
"dTDP-3,4-dioxo-2,6-dideoxy-D-glucose" 210611.7813 270782.375 241035.7969 245597.5156 259149.625 247972.9219 319425.9375 272898.7188 292905.2813 338940.4063 462108.3438 387345.0625 408755.0625
Nalpha-(3-hydroxy-3-methylhexanoyl)-L-glutamine 212602.375 248821.8906 291777.9688 317515.1875 317601.2188 301430.4688 453925.3438 355978.5625 388873.1875 548144.125 523132.7813 491328.3438 486568.375
PHODiA-PG 213077.7188 165341.5156 193592.1406 201880.9531 221080.4375 205894.4531 536356.3125 386171.9688 496457.125 750831.375 488284.5625 581987.25 526035.375
AK toxin I 215145.2031 231855.8906 195824.0313 245626.6406 189395.1406 231372.5469 423943.6563 395884.9063 464614.2813 608322.375 468248.75 556866.0625 461969.5938
Pipericine 220651.0938 279722.125 301415.7813 269157.25 265919.4375 308542.6875 273859.5938 218754.4844 273521.8438 201635.3906 195414.7813 187660.9375 214216.8906
Mayolene-20 223444.1563 124800.375 151354.0781 156838.1563 271279.8125 194688.9531 211289.3438 136746.5156 191560.625 432249.75 330716.625 456745.9063 473130.1875
Roxatidine acetate 224657.1875 211298.9688 226254.7031 196991.3281 201988.3594 201791.125 245821.9219 208658.9688 247368.4375 208914.6719 228132.9375 231761.0156 242769.75
gamma-glutamyl-isopropylamide 240664.1719 279110.5625 298303.5625 281073.6563 267335.7813 268802.9063 324169.625 241562.5313 285649.625 333310.7188 236479.4375 345757.625 306120.5
"6-[5-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid" 251529.5156 299304 256509.875 273582.8438 256182.9688 278326.4063 418190.2813 321837.7188 376759.8125 474617.4375 526106.125 458091.7188 454793.4375
Balenine 252436.2813 119645.0703 289363.4063 171476.7031 296487.125 200755.9219 403013.0313 226489.0781 319510.6875 320250.3125 629327.25 346752.3125 425584.2188
"{[6-({3-[3,5-dimethoxy-4-(sulfooxy)phenyl]-11-hydroxy-7-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0,]trideca-1(12),3,5,9(13),10-pentaen-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}oxidanium" 254328.5938 247267.5781 266654.875 267237.4688 188244.8594 295055.6563 362765.9375 313986.7188 386255.4375 317378.4688 391164.2188 350155.5 290917.7813
3-O-alpha-L-Arabinopyranosylproanthocyanidin A5' 256795.875 232012.625 195448.8438 290679.3125 133995.7344 288972.1875 275870.2813 260960.2031 252557.0313 270122.875 293318.8125 333231.25 265074.4063
"6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside" 258299.3438 268300.4688 265719.875 425031.4063 310446.6563 281628.625 414852.5938 385980.3438 355201.8438 245377.5469 284780.8125 213541.9844 272531.375
Triethanolamine 258625.8906 200169.625 257740.1406 240903.5 264244.0938 243606.1719 255935.9219 213971.375 236145.6406 192731.8594 179931.9531 194997.6406 196973.4063
thiazolidine-4-carboxylate 259132.2969 188371.9063 225301.6719 300183.4063 166182.5469 186526.6406 163315.625 193248.3906 159130.9688 150769.9531 148396.625 148078.9531 136133.7813
penem CGP31608 262853.625 255056.4219 212024.2813 270337.125 271270.9063 390080.9688 248306.9063 255684.7031 216711.4688 390396.875 274853.5625 302179.3438 305783.4688
Indenestrol A 264439.4063 157916.9375 189049.3281 207786.0781 184367.2656 241353.3125 212913.0625 163432.6094 185538.5313 183021.6563 234573.375 163489.1875 157382.125
Acrimarine N 269495.875 203538.625 212399.7969 313358.2813 265500.625 278323.375 233452.0313 230724.5625 214356.9844 226089.0781 186231.3438 175665.0469 215052.3594
"(2R*,3R*)-1,2,3-Butanetriol" 270217 136761.2188 270484.875 296344.125 273387.7813 224911.1719 203060.2031 362827.3125 191143.875 206706.6094 314528.9063 299267.8438 252659.9219
Demethylated antipyrine 271874.2813 323281.6563 310598.5938 482986.75 491478.375 636747 400000.0625 405824.375 413945.75 315150.4375 424783.5 465978.125 417682.3125
indole-3-acetonitrile oxide 275720.375 194211.4063 158512.9688 387196.6563 402842.625 576415.375 92443.10156 245306.7344 184025.4375 162779.3438 162945.1406 147426.6563 154907.4219
Dieporeticenin 280992.625 392699.8438 437156 442758.4375 315898.625 306653.5 477213.6563 505750.3438 544053.9375 1033280.438 846247.8125 998846.6875 909876.6875
N-a-Acetyl-L-arginine 292633.5938 321329.0625 303495.2188 288554.4063 312131.9688 306305.9063 373144.5313 340910.25 388571.8125 527937.625 491864.9688 419469.9375 474536.9063
Ethyl carbamate 293690.9688 278260.5625 293152.8125 278719.625 299893.5625 281652.8438 974136 788469 842559.6875 1791785.375 1665178.75 1454450.375 1634655.625
5-Methoxytryptophan 295056.4375 329834.4063 320124.75 364784.75 338883.4688 291867.0938 680434.625 548938.3125 663929.8125 1085915 987093.625 950925.8125 928578.25
pentetate 300952 482644 510248.375 388371.0313 354154.375 391966.1875 646938.5625 766502.6875 642979.6875 810305.25 900271.0625 753591.75 1022500.188
2-{[1-(R)-Carboxyethyl]amino}pentanoate 302584.0313 259828.4219 254284.8906 263418.0625 278539.3438 303152.25 264864.4688 261434.25 255067.5469 293746.7813 244633.4375 391282.6875 275605.0313
Alexine 308617.0313 295192.6875 290538.0938 301625.5313 295366.3125 310235.5625 289148.0313 261434.25 292853.875 297832.5 302190.9063 391282.6875 314772.7813
17-AAG 314288.2813 263705.0625 238981.6563 295387.0313 288179.4063 230024.0313 273570.3438 200887.4219 249328.3125 239021.4844 229732.7969 161431.3906 188360.8906
Allylcysteine 314837.375 0 0 234866.4219 100175.2188 179143.75 0 372363.3438 401142.3125 0 238085.1406 181898.7344 279281.4063
Neotussilagine 317763.875 386565.2813 359708.4688 319053.4375 333148.2813 377317.6875 321899.3438 305597.4375 454231.9375 357063.9063 323369.0938 346341.2188 360006.3438
5-Valerolactone 318310.9375 325510.875 383319.3125 415854.2188 218549.5156 416330.5938 295488.3438 256836.6875 272353.7188 0 328952.4063 285575.0938 281094.1563
2-Nitropropane 323760.8125 259764.3281 331074.7813 348022.625 327210.25 417615.9375 278494.3438 445546.5 372645.75 426358 520948.75 389796.1875 396058.25
N-(3-oxooctanoyl)-L-homoserine 326140 257705.125 271321.5625 255642.3438 224376.1406 322705.25 280517.6563 270047 286054.9375 282249.9063 316296.5625 302449.375 304285.25
Gamma-Butyrolactone 327746.5313 246096.3906 345204.2813 257832.4688 351994.9375 387874.3438 266101.3438 295162.7188 367145.4063 294023.0625 358639.6563 228827.25 251358.4219
Catalposide 343668.7813 439293.125 350529.5 333464.4688 341683.9688 349566.0938 570642.125 562943.75 567989.5625 1291526.5 1134749.5 1479663.125 1300808.875
N-Hexadecanoylpyrrolidine 347123.2813 350820.4688 314071.5625 338639.875 314505.5625 317733.8438 321248.4688 207894.6406 306446.8125 257917.2031 229739.4844 253702.375 232534.1406
2-acetamidoglucal 348512 305174.375 333909.4063 329225.3125 291152.1563 292408.375 301522.8438 251780.4063 274623.4375 261836.3906 307672.1875 271482.2813 276964.6563
platensimycin 354742.8438 315268.9375 378213.5625 365484.9375 374373.2188 413476.625 3117740.5 2417687 3159293.25 9363011 7155720 6546868.5 8633227
Pseudoconhydrine 356526.0938 448146.6875 366811.0938 394570.3438 431382.3438 443933.9688 604823.375 498497.25 486956.25 432697.0938 547006.6875 588701.875 525519.6875
5'-deoxyuridine 357652.9063 411002.9375 364202 424690.4688 321562.875 342750.6563 473945.75 480166.5625 464623.5625 527199.5625 541080 600692.3125 644644.625
Eucaglobulin 360502.625 343902.9063 381845.375 348136.75 409302.5 349981.4375 392310.0625 346827.4063 418539.25 359083.6563 363900.1563 413946.6563 406059.75
"N-Acetyl-2,3-dihydro-1H-pyrrole" 363426.625 350533.6875 326438.625 341665.6875 361235.25 422983.5625 391763.5 391761.7188 513570.0625 385262.1563 351133.0938 444429.7188 363369.125
bacteriochlorophyllide a 373010.75 213100.6563 306084.5938 372404.4375 342554.3438 358009.7813 0 3759 221830.8438 318135.2813 178542.9375 0 0
Tenuazonic acid 376520.3438 474326.75 449818.5625 255424.5781 429305.7813 409590.0938 417691.1875 471869.5 369498.25 343955.2188 378904.7188 412776.0938 576006.625
Mercaptoethanol 378877.8125 494377.1875 450910.1563 350063.6563 304044.4688 570463.25 341762.0625 247189.8438 581378.5 2025577.625 1196369.25 1910210.875 1140630.25
formylaminopyrimidine 380425.3438 402113.7813 441090.9375 410171.9688 414915.5938 559356.25 408659.7813 672297.6875 624524.375 1035253 660283.8125 1190406.75 764930.8125
1(2H)-Isoquinolinone 383715.7813 331827.5 358810.125 447087.1563 401903.2188 373735.9063 624359.75 529878.125 551292.125 546041.8125 602639.5 575818.0625 551157.625
2-{[hydroxy(5-hydroxy-1H-indol-3-yl)methylidene]amino}acetic acid 397092.5625 447793.875 512291.875 420205.8125 353521.0625 506246.4688 411972.1563 497166.1875 537438.5 721898.8125 741053.125 876391.625 789639.75
Demeclocycline 399636.6875 257535.9688 285075.5313 336867.6875 264693.75 242666.75 446166.25 459180.3125 408039.4063 328159.7813 223407.4688 245111.9375 201353.25
2-methyladenine ribotide phosphate 400229.5625 415788.375 386372.75 368635.6875 475595.6563 379103.5938 736055.0625 662619 641886.0625 1070585.875 910820.375 1016327 1027995.688
Deidaclin 401825.2188 282088.5313 193920.7813 316904.4688 411207.875 569362.75 156089.6563 249414.5781 194023.7656 263576.3125 218985.9531 251293.6875 195449.2969
2-Methylbutyroylcarnitine 409109.8125 353696.9375 429391.0313 363020.1563 335691.125 431022.3125 376787.375 276330.4688 431315.2188 480942.7188 355484.2813 452117.5313 383135.8125
5'-methylthioformycin 414753.7188 310760.875 370092.375 443628.3125 371781.7813 321674.4688 557810.25 602519.375 597882.0625 592850.25 608165.5625 793147.375 410806.6563
Hexylamine 425042.9063 420299.0625 408313 471911.375 401386.1563 371617.6563 354613.25 300331.3438 392406.875 364938.1563 304901.0313 301148.9688 311153.4063
Tetraethylammonium 433438.0313 361448.25 362050.3438 386283.6563 447218.2813 419242.125 366582.9063 358658.7813 417021.2188 356564.0313 376857.4375 405907.625 412940
Ethyl beta-D-glucopyranoside 439609.0625 337773.875 712503.75 353016.5313 486758.6875 435439.9688 347204.1875 505002.875 409045.9063 574848.0625 411461.25 501654.75 647164.4375
Biotin amide 443160.5938 432355.2188 440443.3438 448299.2188 406700.2188 451618.9375 426966.4375 494258.4688 458140.7813 500258.7813 445045.0313 509503.75 463220.1563
Fabianine 445180.3438 441692.4063 429458.2188 421668.7813 392711.3438 431143.9688 479951.875 422813.0625 438585.75 423230.75 398341.0625 461036.7813 474153.125
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 446898.75 406238.4375 446571.125 476949.5 522216.9063 510292.0625 444695.9688 463981.6875 450624.3125 427626.0313 448490.9688 451837.5313 521374.5
CTAB 459706.8125 421791.2188 464851.5313 790814.125 476298.3438 401592.8438 569500.0625 630102.6875 451155.3438 475290.5 463591.6875 423077.5 430257.9688
Centarol 462497.2188 21799.00195 506303.2813 0 462743.0625 388040.2813 232953.2969 3759 1101695.375 278817.8125 434006.6875 369684.5 554942.5625
Swainsonine 463381.25 441561.75 469538.2188 458794.8125 441635.625 564405.25 543987.8125 423644.5313 450803.1563 428019.0625 428373.7188 417525.5625 496139.9688
Jasminine 468129.625 366904.0625 767926.1875 461772.8438 431306.7188 468807.0938 524930.3125 465867.4688 528628 337760 590098.3125 545439.375 692753.4375
"2,3-Butanediol glucoside" 481946.0625 0 1756693.75 0 540806.6875 715868.875 342067.5 3759 494213.0313 700566.9375 373878.5938 735759.6875 618774.625
Nalpha-[-3-methylhex-2-enoyl]-L-glutamine 491015.7813 488789.25 471682.7188 430900.0625 478326.8438 441273.4375 445708.8125 494317.375 492476.25 400333.5938 408982.1563 400621.9063 469513.8125
Labienoxime 491492.1875 492954.25 537026 483670.4688 501387.2813 478677.1563 483474.9063 520378.6563 501599.875 440181.25 504401.9688 625233.5625 455452.5313
Methyl 2-diazoacetamidohexonate 500710.7188 474420.3438 538803.125 439355.3125 467553.6875 343031.4063 594367.375 672449.6875 548659.5625 561170.25 611079 605223.375 601705.125
POV-PG 505228.9063 435646.7813 478298.2813 324475.3125 484438.5313 483813.5 590128.4375 334619.5 562329.0625 578331 561911.1875 639403.9375 925687.0625
N(alpha)-t-Butoxycarbonyl-L-leucine 509130.4688 442998.8125 451258.2813 441456.375 448326.5313 452136 496297 409460.7813 512237.5 465601.1875 577004.625 496006.2188 509065.8438
Fasoracetam 529936.5 405895.2188 630593 378624.0938 473476.5938 1018091.125 332887.3438 382741.0313 515117.0938 323317.4375 440551.75 376837.1875 412225.7188
Avenanthramide 2s 531076.5 458101.7813 373774.6563 454101.125 171905.7813 580803.1875 418634.4688 157456.9844 162309.3906 217151.1563 151181.4531 127491.0313 354663.5625
6-Acetamido-3-aminohexanoate 555046 517987.0938 546714.625 525423.875 214969.5938 231985.2969 589201.125 514423.7188 601934.3125 573107.5625 613089.875 561551.3125 717205.6875
4-Hydroxyglucobrassicin 560196 468184.0938 600775.6875 432468.6875 501473.7813 465054.0938 220590.7031 233563.9375 190804.6719 204799.6563 181204.0469 110377.5625 178263.5469
6-allyl-8b-Carboxy-ergoline 571915.25 394564.2188 747657.375 998156.875 876178.8125 577632.25 727018.5 583727.75 398048.7813 577429.75 543582.9375 923142.5 542243.1875
N-(1-Deoxy-1-fructosyl)leucine 572269.5 496104.8125 524118.75 534119.5625 588091.125 541158.6875 619471 547425.625 546182.0625 684012.125 597758.625 768778.75 590601.4375
Inosyl-L-homocysteine 572885.75 503622.6563 582012.875 609033.4375 512352.1563 656818.3125 747665.25 610628.125 526921.1875 864187.9375 752464.5 563907.1875 625773.375
N-D-Glucosylarylamine 575049.6875 636111.0625 802259.0625 502584 643340 533487.8125 821540.1875 610558.125 707671.3125 1092510.75 800509.625 776867.4375 825002
3-Indoleacetaldoxime 579518.125 316545.8125 263178.8125 653243.875 556691.9375 1099653.5 252082.5781 413316.1875 252293.5156 359875.2188 345776.125 331128.875 325399.3125
2-Amino-3-(1-pyrazolyl)propanoic acid 585846.875 559792.125 754603.8125 521033.9688 623594 728957.625 870764.4375 914338.3125 1061971.75 1659894.25 1353433.375 1582415.5 1935499.75
Caribine 591007.75 735668.1875 695605.375 512428.375 649888 596794.8125 985105.5625 676511.75 503952.9375 703260.9375 736266.5 732709.875 679623.75
"1,2,3-Tris(1-ethoxyethoxy)propane" 592073.4375 348549.2813 1037638.75 385370.0938 755298.25 565394.6875 698039.8125 615627.5 569927 579625 445108.875 551969.875 929072.625
N-Acetyl-D-fucosamine 595543.8125 495933.5938 515556.8125 468173.9063 501506.9063 520993.9375 490068.5313 414977.7188 471604.4375 470910.3438 428538.9375 450176.4688 480985.9688
3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 616229.625 251280.625 360560.4688 718461.1875 788017.9375 858177.0625 163323.8906 593862.8125 218582.1875 243318.2031 0 233512.1094 219362.5625
fumiquinazoline F-indoline-3'-ol 645588.75 632368.875 590624.375 645165.875 590603.4375 570161.5625 534705.1875 602212.5625 699089.875 474113.5313 478735.1875 496114.5313 651966.3125
Cichorine 649289.1875 561070.9375 696390.0625 542029.9375 760052.75 550810.0625 519789.3125 600805.6875 645944.8125 600775.0625 722142.75 532846.1875 546449.3125
Ophthalmic acid 653247.75 724562.375 712001.0625 709104 683668.6875 706164.375 700371.0625 724289.0625 670866.5625 887959.4375 793900.1875 786679.6875 773345.8125
3-(Cystein-S-yl)acetaminophen 656166.5 650835.9375 784031.75 693359.9375 789789.1875 840495.4375 1781911.75 1607239.5 1764076.875 1667806.375 1730889.125 2013757.875 2064032.25
Piperidine 695723.6875 668136.4375 667048.1875 836364.625 786318.25 624968.5 3104214.5 2221330 2455436.25 4944709.5 5867111 5416805 6069773
mycaminose 805111.4375 793213.3125 827908.125 924667.875 853210 938863.1875 849014.125 719464.5625 816187.3125 836373.0625 876110.75 877382 965070.5
quinoline-4-carboxylate 823263.375 391521.5313 315231.7188 868170.8125 1107306 1560495.25 252660.4219 536457.5 245512.6406 350426.7813 311784.3125 354684.5 373811.5313
Sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside 826244.5625 822207.875 665630.4375 728786.25 729754.5625 690736 483871.625 469455.1875 446188.5 359144.9063 254989.9531 274510.9063 195874.75
Avenic acid A 837396.25 699356.875 741674.625 823298.1875 869412.625 662433.25 644141.25 733473.875 714113.6875 917908.875 756849.9375 768361.375 864461.5625
alpha-NADP+ 856130.5625 795999.9375 966290.1875 842617.1875 830634.5 947616.25 1107227.5 890403.625 1037757.875 1303171.25 1276509.625 1211418.5 1272980.125
4-(Trimethylammonio)but-2-enoate 959632.625 916232.375 940537.9375 942874.1875 921905.25 974160.9375 749363.8125 781868.875 937697.9375 955641.5 827607.75 975573.125 861727.6875
N-hydroxy-L-dihomomethionine 972922.4375 956785.3125 929803.1875 1053254.125 950616.75 1018147.313 1054385.125 861210.5 1081021 1086516.25 1020305.375 1027710.813 1008484.313
Otonecine 997279.625 1027043.938 1034169.438 1056405.125 1120713.375 1152913 1084267.25 991985.25 1057857 1055681 1078887.625 1113052.5 1063020.375
Oleoylcarnitine 1010077.438 1105822 850026.125 845648.8125 879291.75 909916.125 704759.6875 1049804.25 657733.375 674014.3125 633351.25 857412.125 739717.125
N-Acetylhistidine 1012708.75 1071108.625 949875.8125 1014027.5 947700.875 1142218.125 1037872.25 875189.9375 1259975.25 924149.8125 833618 1043384.438 852623.875
N-acetyl-O-acetylneuraminate 1027010.188 1188503.625 1229968 1291080.25 1213035 1004744.813 1327173 1642186.75 1194799.875 767034.0625 826019.3125 1213275.125 568521.125
"7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol" 1028522.625 1055426 1061262 1145562 1051386.375 991224.375 1100268.625 860731.5 1171209 1048950.875 1085380.25 669138 1040286.313
acyl phosphatidylglycerol (n-C12:0) 1037223.563 1042524.375 1012181.438 1030671.813 1281751.375 1033791.75 1170609.375 916415.5 647648.3125 1134385.5 1101305.125 1052873.875 1071888.25
Muramic acid 1046260.75 1220634.25 1291793.25 1221501 1262835.25 1310595.875 922859 937082 1221425.375 1160303.875 1239845.25 1296996.125 1400756.75
"erythro-(2R,3R)-dihydroxybutylamide" 1050465.75 929041.9375 748857.375 946660.875 1057757.875 832272.75 1079292.75 1147575.25 1016122.875 1219591.5 1184942.625 957492.25 1275046.375
Demethoxyfumitremorgin C 1115142.375 1203151.75 1291690 882760.5 1265568.875 873681.5625 1313634.875 1337349.125 1137879.375 1119800 1016950.688 999296.125 1024651.063
alpha-D-desosamine 1177703.25 1009213.688 1208070.125 1201764 1098585.375 1210882.375 1091520 1000997.938 1133091.5 1000043.375 1032884.563 964180.3125 1138824.375
FeHM 1195449.375 2346389 2681769.25 2242496 1635699.75 1041367.063 3106177 1885226.625 3212696.5 2160426.5 2458714.75 2401782.75 2473122.25
Isopentyl beta-D-glucoside 1274759.25 461211.0625 4711744 523977.8125 1750263.125 1624145.625 1316913 1614314 991933.3125 2074282.375 1281761.5 1798763.875 1115748.25
Aloesol 7-glucoside 1318555 1127443.375 814314.6875 1276010.375 1454769.5 1100799.5 1744725.375 1666856.125 1739231.125 2321484.5 2256324 1968508 1410988.25
Cysteinyl-Hydroxyproline 1330743.75 702927.4375 651045.375 1103406 813201.25 1513714.625 337507.0313 739596.5625 598353.5625 826985.875 738224.8125 230493.2031 776282.375
3-Methyleneoxindole 1353794.25 932732.5625 721946.8125 1908921 2735049.5 4246420 922808.0625 1786110.125 768378.8125 794210.9375 849430.125 1201266.125 1307371.5
Montecristin 1360622.875 1449077.5 1295144.5 1296002.625 1407902.75 1312291.125 1856297.375 1568547.625 1843927.5 2951827.5 2452946.25 2605525 2619347
(3-Arylcarbonyl)-alanine 1438763 1836727.875 1505722.125 1213564.5 1519504.625 1004995.125 1497994.5 1557120.75 1853638 1967612.5 1723332.25 1741015.875 1654495.75
PC(P-32:0) 1455922.25 1134405.625 1545560.625 1409468.75 1407427.625 1404140.75 1231948.375 1025264.75 1175511.5 1142153.625 1144195.125 1050150.125 1212102.5
Methocarbamol 1500885.5 3261208 3046076 1495770.125 1610663.875 867955.9375 3046884.75 3189134.25 3989173.75 3107492.25 3266970.25 2675741.75 3197720
Agaritinal 1533516.25 1863184.625 1573742.625 1772580.75 1954478.875 2016321.375 990281.0625 1352703.25 1224132.875 975093.5 1142127.25 1187363 1166298.625
Stearoylcarnitine 1557826 1666622.125 1261537.625 1667631.125 1503051.625 1784713.5 1476759.375 1620685.625 1761452 1315677.5 1310160.375 1184521.75 1352014
1-Caffeoyl-4-deoxyquinic acid 1573438.625 1672398.625 1429967.5 1705950.125 1744127.25 1534862.375 1758079 2240706.75 1793854.875 2644485.75 3175151 2537372 2291277.25
11-nitro-1-undecene 1582814.875 284015.1563 1419610.625 298531.0313 1215775.875 1023747.5 812904.5 469376.8125 3034671.5 1175459.5 1372027.625 864555.375 1250049.75
N-Acetyllactosamine 1593212.375 1549497.75 1742396.5 1434437.5 1593103.625 1584915.25 1866221 1585526.375 1811352.25 1757810.375 1806499.875 1720083.875 1745112.125
"2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine" 1641934.375 1776585.75 1598855.375 2060584.625 1895364.375 1615227.625 1565593.625 1624499.875 1981288.25 1617147 1903895.75 1932267 1619219
N-Methylalanine 1673409.25 1504155.5 1468171.25 1556393.875 1636551.75 1501854.125 1645213.125 1358843.75 1489178.75 1396691.625 1321278.5 1462631.75 1490755.25
Lycoflexine 1679802.625 1648495.25 1698157.875 1700818.125 1728940.625 1705276.25 1652120.625 1728763.25 1646633.5 1685282.875 1834962 1736407.125 1598852.25
"2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one" 1727863.625 1664133.75 1772445.875 1710230.625 1709103 2086407.375 1943673.625 1796408.25 1895804.125 2412735 1694165.875 2228910.25 2114089.25
Allopurinol 1780960 1789847.875 1693223.25 1782812.625 1932708.25 1799325.75 981475.4375 910454.9375 1037789.063 1613348.25 1633702.875 1476984.5 1683460.125
PA-PI 1793721.125 1670074.625 2308841.25 1476306.625 1386857.75 1155453 1631580.5 1511566 1749779.625 895160.25 771236.125 952887.5 1022399.625
Bis(2-ethylhexyl)phthalate 1797082.25 1906591.5 1879565.125 1931912 1798041.5 2097492 1693242 2406524 2370906.25 1361878.875 1779409.875 1870191.75 1964176.5
PC(P-36:2) 1808463.875 1594621.5 2071498.375 1755172.5 1828077.75 1619441.125 1474823.25 1697308.875 1581888.5 1290508.5 1225408.375 1166679.125 1140836.125
Pyrene 2049348.875 1991897.375 2141591.5 2185132.5 1944063.125 2023821.875 3057318.25 1996905.25 2280827.5 2188053.75 1526942.75 2247814.25 2314083.25
flutolanil 2108883.5 872086.125 556565.75 1437714.875 1357200.625 3293905.25 0 598864 296106.7813 384846.0938 0 333832.5 204742.2813
dioctylamine 2122789.5 2085255.5 1826436 1758739.625 2422684 2085811.125 2669047.75 1991698.25 2502223.25 2547456.75 2166440 2061952.875 2353234.5
PC(P-36:1) 2219752.75 2624629 2388143.75 2174471 2176947 2331445 2245407.25 2211964.75 2125464.25 1837460.75 1894168.625 1963159.75 1983908.75
Quinaldic acid 2311731.75 1161751.125 1125154.5 2069448.5 2658119.5 4383460.5 774495.1875 1458556.25 1009277.625 944845.4375 842292.1875 879853 1034671
hydroxyisovaleroyl carnitine 2519436.75 2394294.75 2410401.75 2409283 2532474.25 2689575.75 2675199 2354033.25 2506577.5 2354114.5 2446258.25 2405792.75 2574459.5
3-nitro-2-pentanol 2586146.5 2721212 3483207.75 2775319 2401230 2784675.5 5931901.5 6743367.5 7124120.5 4869210.5 5806156 5323676.5 6339803
9'-Carboxy-alpha-chromanol 2691526 2478896 2205152.5 1665851.75 2926617.25 2432413.25 2809924.5 3849359.5 3063529.25 2468501.5 2910488.5 2557335 2632839.75
6-Methyltetrahydropterin 2696553.5 3081844.75 3643117 2850119.25 2981626.5 3023729 2916163 3250466.75 3089430.75 2189861 2477212.25 3120315.25 2968298
5'-methoxy-6'-chloroarmillane 2748013.5 2387506 2589511.5 2589597.5 2550374 2441267.5 3009861.75 2697764.75 3061416.75 1903975.375 1877445 1392532.875 1707074
Cohibin C 2910356 3030974.5 3280253 3207888.75 3262518.25 3001069 4831099.5 3355633 4721143 8436206 7010369 6803917 6969434
benzalkonium 3433833 4078327.5 4194367 6152348.5 4106708.75 3638885.25 7718551 6254059.5 7232002 8166518.5 14288930 6815719.5 7537734.5
"cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)" 3435421.5 3419730.25 3157474.25 3614832.5 3601372.5 3908062.5 3854097.75 2412574 3677466.5 3800758.75 3442708.5 3581579.25 3431759
5-Nitro-2-(3-phenylpropylamino)benzoic acid 3465741.5 3548791.75 3933778.75 3925561.25 4181516 4448866 4551522.5 4134651.5 4616499 5419450 4655216 4667587.5 5586756
DL-2-Aminooctanoic acid 3480385 3805457.25 3741940 3887773.25 3694734.5 3402764.25 3658177.5 3584708.5 3510171.25 3353886.5 3673202.25 3435646 3787292
Homoglutathione 3941338.5 3619293.25 3993825.5 3667050.5 3733164.5 3542964.75 3998739.25 3565011.75 4060063 3728030.75 3731482 3603741.25 3793656.5
Nicotinamide hypoxanthine dinucleotide 4030224 4052332.5 3896734 3888295.75 4214509 4326372 5642500.5 5378532.5 5402424 6178229 5996750 5766821 5884538.5
piperidine-3-carboxylate 4160714 3780177.75 3663578.5 3904753 3912591.75 4102109 5459397 4894934.5 4754604 6405405.5 6116483.5 5981351 5889810
Ethyl -3-hydroxybutyrate 4466206 1537807.5 7263757.5 2077996.625 4049386 5062394 2658438.75 5629636 5373700.5 5232273.5 3319845.5 3499324 3380043.25
3-tert-Butyl-5-methylcatechol 5371367 408479.6875 3104218.25 455178.75 3279990 2548558 1871152.75 554154.8125 9293028 2152369.5 2873692.25 1869294.625 2499172.5
Barbinine 5674162 4633360 5322177 8938088 4467962 5244494 5137464.5 5318757.5 4005285 3444199.5 5073597.5 5448657 3034317
Heliamine 5789052.5 5738569 5475141.5 5841183.5 5722776.5 5493510.5 5661926.5 5917637.5 5678782.5 5350807 5787340.5 5601009.5 5838632
triethylene glycol 5793685 3865404 3018952.75 5020328.5 2997720.5 5573825.5 3828414 5748421 3007649.75 2766892 3908016.25 1922943.875 3903536.5
Arg-OEt 6085440 5405617 5515954.5 6582286.5 5895690 6037066.5 13538705 11541805 11468939 14538691 13404782 14240262 14539410
Octylamine 7534498 7850057 7727779.5 7891292.5 7404946 7703619.5 7979128.5 7810217.5 7822381 7442559.5 7946160 7448509 7688840.5
PC(P-34:1) 10034818 9221384 9977450 9067781 9111329 9091137 8875825 9043149 8486198 7841270 7691128 7581382 7423091
Tetraethylene glycol 12708837 8329682.5 19797430 10673543 15795173 23512972 11301089 22942920 8577396 7980657 9889393 19630772 14189758
Lotaustralin 12989170 12887583 13871407 13141482 13060252 14205969 14796824 13188916 13079747 12946137 14390661 13790662 14175007
Isonicotineamide 14686249 16380458 15762329 16228926 16587496 16155131 20902720 21107052 21427708 24783214 24425826 24839420 23031476
Lenticin 15863293 16878060 16371249 15653913 16335283 16251708 18488956 16404531 17130242 16091498 17592304 17737020 17577494
Hexaethylene glycol 25995162 661784.625 18126978 407436.7188 10095336 5063877.5 1949582.125 1639329.75 75634864 19648836 10401225 12216719 10723380
2-Pyrrolidinone 28081066 25436676 30477010 34351028 34887704 36609752 25012996 24781762 26027386 28279772 25642774 24768210 28537114
pentaethylene glycol 70952608 9207088 109024824 8416107 56461332 52622708 18216910 23686870 78627832 57098112 37140496 44089220 39089596
Fenugreekine 165563648 154947408 163190416 171405696 164176816 164694576 220574928 215185296 209631744 265883552 252078656 250883392 237021088
2-methylphosphinoyl-2-hydroxyacetate 2814757888 2546664960 2627673344 2722177280 2478832384 2687141376 3135224320 2849532416 2893402880 2712950528 2602710528 2544703232 2568904704
15(R)-hydroperoxy-EPE 4726807040 4884974080 4917665280 5187171840 4845262848 4878119424 4804192256 4882835456 4745851904 4890293760 4915420672 4932133888 4787749376
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Retention time Mass KEGGid HMDBID Lmid InchiKEY
4-Guanidinobutanamide 17.01791662 144.1011577 C03078 0 0 YHVFECVVGNXFKO-UHFFFAOYSA-N
Carglumic acid 11.86496328 190.0589695 C05829 HMDB0062795_HMDB0015673 0 LCQLHJZYVOQKHU-VKHMYHEASA-N
Gamma-glutamyl-L-putrescine 12.03333415 217.1428109 C15699 HMDB0012230_HMDB12230 0 WKGTVHGVLRCTCF-ZETCQYMHSA-N
Gamma-Glutamyl-Se-methylselenocysteine 12.30382991 312.0222384 C05695 HMDB10716_HMDB0010716 0 IEFQLTYCECVOLL-UHFFFAOYSA-N
2-Keto-6-acetamidocaproate 6.050204934 187.0844382 C05548 HMDB0012150_HMDB12150 0 NGCXIFFZXAZRAF-UHFFFAOYSA-N
"3-(3,4-Dihydroxyphenyl)lactic acid" 6.847261658 198.0527577 C01207 HMDB0003503_HMDB03503 0 PAFLSMZLRSPALU-UHFFFAOYSA-N
Homo-L-arginine 15.89627172 188.1272689 C01924 HMDB00670_HMDB0000670 0 QUOGESRFPZDMMT-YFKPBYRVSA-N
Imidazoleacetic acid 9.307556873 126.0429473 C02835 HMDB0002024_HMDB02024 0 PRJKNHOMHKJCEJ-UHFFFAOYSA-N
4-Guanidinobutanoic acid 17.06275365 145.0851788 C01035 HMDB03464_HMDB0003464 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N
O-Succinylhomoserine 10.77084335 219.0742874 C01118_C05701 0 0 GNISQJGXJIDKDJ-YFKPBYRVSA-N
"3,4-Dihydroxymandelic acid" 11.08778048 201.063789 C05580 HMDB0001866_HMDB01866 0 RGHMISIYKIHAJW-UHFFFAOYSA-N
1-5-diazabicyclononane 10.94465832 126.1157248 0 0 0 DYQFUHFIBUCCMI-UHFFFAOYSA-N
N(6)-Methyllysine 15.5788659 160.1211843 C02728 HMDB02038_HMDB0002038 0 PQNASZJZHFPQLE-LURJTMIESA-N
Epinephrine 6.025389544 200.1161152 C00788 HMDB0062515_HMDB00068_HMDB0000068 0 UCTWMZQNUQWSLP-VIFPVBQESA-N
4-Acetamido-2-aminobutanoic acid 8.752457725 160.084835 C06442 HMDB0031411 0 YLZRFVZUZIJABA-YFKPBYRVSA-N
2-Oxoarginine 17.02567495 173.0800618 C03771 HMDB0004225_HMDB04225 0 ARBHXJXXVVHMET-UHFFFAOYSA-N
N-Acetylisatin 6.027881919 189.0426006 C02172 0 0 LPGDEHBASRKTDG-UHFFFAOYSA-N
1-Pyrroline-5-carboxylic acid 10.9653389 113.0476539 C04322_C03912 HMDB01301_HMDB0001301 0 DWAKNKKXGALPNW-UHFFFAOYSA-N
"1,2-Dihydroxy-3-keto-5-methylthiopentene" 6.108261617 162.0350997 C15606 HMDB0012134_HMDB12134 0 CILXJJLQPTUUSS-XQRVVYSFSA-N
N6-Acetyl-N6-hydroxy-L-lysine 8.998002523 204.1108748 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N
Aminoacetone 6.034364531 73.05281007 C01888 HMDB02134_HMDB0002134 0 BCDGQXUMWHRQCB-UHFFFAOYSA-N
Benzoic acid 10.04638077 122.0367543 C00180_C00539 HMDB0001870_HMDB01870 0 WPYMKLBDIGXBTP-UHFFFAOYSA-N
5-Amino-3-oxohexanoate 9.480738195 145.0739388 C03656 HMDB12131_HMDB0012131 LMFA01060173 FAASBXNEOGMQHS-BYPYZUCNSA-N
N-acetyl-L-2-aminoadipate(2-) 11.48505309 203.0793156 C12986 HMDB0062715 0 FTTGAAZKBNZDCZ-UHFFFAOYSA-N
Se-Adenosylselenohomocysteine 11.20211901 449.092721 C05692 HMDB0011117_HMDB11117 0 UVSMMLABJBJNGH-WWJIDFMMSA-N
1-Methylhistidine 6.268812519 169.0851237 C01152 HMDB00001_HMDB0000001 0 BRMWTNUJHUMWMS-LURJTMIESA-N
N6-Acetyl-L-lysine 9.540831969 188.1161171 C02727 HMDB0000206_HMDB00206 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N
Dopachrome 10.0577184 193.0374936 C01693_C15566 HMDB11622_HMDB01430_HMDB0001430_HMDB0062804_HMDB0011622 0 VJNCICVKUHKIIV-LURJTMIESA-N
Methionine sulfoxide 10.18834548 165.045983 C02989 HMDB02005_HMDB0002005 0 QEFRNWWLZKMPFJ-UHFFFAOYSA-N
Ergothioneine 11.26939163 229.0883638 C05570 HMDB03045_HMDB0003045 0 SSISHJJTAXXQAX-ZETCQYMHSA-N
Histidine 11.69028536 155.0695055 C06419_C00135 HMDB00177_HMDB0000177 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N
Acetylhomoserine 8.438765335 161.0688649 C05700_C01077 HMDB0029423 0 FCXZBWSIAGGPCB-UHFFFAOYSA-N
Serine 12.01812576 105.0425504 C00740_C00065_C00716 HMDB0000187_HMDB0003406_HMDB0062263_HMDB00187_HMDB03406 LMFA01100045 MTCFGRXMJLQNBG-UHFFFAOYSA-N
Oxidized glutathione 12.86191503 612.1522551 C00127 HMDB03337_HMDB0003337 0 YPZRWBKMTBYPTK-UHFFFAOYSA-N
Citrulline 11.94233327 175.0957013 C00327 HMDB00904_HMDB0000904 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N
5-Hydroxy-N-formylkynurenine 10.5126682 252.0746912 C05648 HMDB0004086_HMDB04086 0 LSTOUSIIVKMJBU-UHFFFAOYSA-N
O-Phosphoethanolamine 12.01804077 141.0191501 C00346 HMDB00224_HMDB0000224 0 SUHOOTKUPISOBE-UHFFFAOYSA-N
1H-Indole-3-acetamide 6.008171527 174.0793019 C02693 HMDB0029739 0 ZOAMBXDOGPRZLP-UHFFFAOYSA-N
Tryptophan 8.976477356 204.0899062 C00525_C00806_C00078 HMDB13609_HMDB00929_HMDB0013609_HMDB0030396_HMDB0000929 0 QIVBCDIJIAJPQS-SECBINFHSA-N
"(2R,4S)-2,4-Diaminopentanoate" 15.46792518 132.0899016 C03943 0 0 PCEJMSIIDXUDSN-IUYQGCFVSA-N
CMP-2-aminoethylphosphonate 11.43217402 430.0654649 C05673 HMDB0060067 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N
"Lysine 1,6-lactam" 11.26469226 128.0949712 C05328_C02837 0 0 BOWUOGIPSRVRSJ-YFKPBYRVSA-N
N4-Acetylaminobutanal 6.022884729 129.078986 C05936 HMDB04226_HMDB0004226 0 DDSLGZOYEPKPSJ-UHFFFAOYSA-N
Carnitine 9.928961902 161.1052462 C00318_C00487 HMDB0062496_HMDB0000062_HMDB00062 0 PHIQHXFUZVPYII-UHFFFAOYSA-N
Lysine 15.97149311 146.1055786 C00739_C00047 HMDB0062809_HMDB0000182_HMDB00182_HMDB0142894_HMDB0003405_HMDB03405 0 KDXKERNSBIXSRK-YFKPBYRVSA-N
Asparagine 11.6443542 132.0535217 C00152_C01905 HMDB0033780_HMDB00168_HMDB0000168 0 DCXYFEDJOCDNAF-UWTATZPHSA-N
Methionine 8.811919149 149.051103 C00073_C01733 HMDB0000696_HMDB0033951_HMDB00696 0 FFEARJCKVFRZRR-UHFFFAOYSA-N
Histidine trimethylbetaine 9.138313039 197.116478 C05575 HMDB0029422 0 GPPYTCRVKHULJH-UHFFFAOYSA-N
Alanine 11.05405765 89.0476612 C00041_C00133 HMDB00161_HMDB01310_HMDB0001310_HMDB0000161_HMDB0062251 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N
gamma-Glutamylcysteine 10.84137878 250.0624104 C00669 HMDB0001049_HMDB01049 0 RITKHVBHSGLULN-WHFBIAKZSA-N
Phenylalanine 7.724357584 165.0790767 C00079_C02265 HMDB0000159_HMDB00159 0 COLNVLDHVKWLRT-QMMMGPOBSA-N
Acetylcarnitine 8.122102759 203.1157943 C02571 HMDB00201_HMDB0000201 LMFA07070060_LMFA07070050_LMFA07070049 RDHQFKQIGNGIED-MRVPVSSYSA-N
Threonine 11.06334504 119.0582393 C00188_C00820 HMDB0000167_HMDB00167 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N
Dopa 6.030588892 197.0687911 C00355 HMDB00609_HMDB0000181_HMDB0000609 0 WTDRDQBEARUVNC-LURJTMIESA-N
Phosphonoacetaldehyde 11.2390716 123.9925114 C03167 0 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N
Adenosylhomocysteine 10.00593506 384.1217138 C00021 HMDB00939_HMDB0000939 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Isoleucine 8.201861106 131.0946442 C00407 HMDB0000172_HMDB00172_HMDB0033923 LMFA01100047 AGPKZVBTJJNPAG-UHFFFAOYSA-N
Pipecolic acid 9.396297921 129.0790061 C00408 HMDB0000716_HMDB00716_HMDB05960_HMDB0005960_HMDB0062767_HMDB0000070 0 HXEACLLIILLPRG-UHFFFAOYSA-N
5'-Methylthioadenosine 6.026824294 297.0895978 C00170 HMDB01173_HMDB0001173 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N
N-Acetylputrescine 14.14217843 130.1106377 C02714 HMDB0002064_HMDB0060268_HMDB02064 0 KLZGKIDSEJWEDW-UHFFFAOYSA-N
Valine 8.589816644 117.078973 C00183_C16436_C06417 HMDB0000883_HMDB00883 LMFA01100046 KZSNJWFQEVHDMF-BYPYZUCNSA-N
Leucine 8.597181151 131.0946553 C16439_C00123_C01570 HMDB0013773_HMDB0000687_HMDB00687_HMDB0062203 LMFA01100048 ROHFNLRQFUQHCH-RXMQYKEDSA-N
5-Aminopentanoic acid 9.490562524 117.0789702 C00431 HMDB0003355_HMDB03355 LMFA01100040 JJMDCOVWQOJGCB-UHFFFAOYSA-N
Arginine 17.02306942 174.1116873 C00792_C00062 HMDB00517_HMDB03416_HMDB0062762_HMDB0000517_HMDB0003416 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N
"N6,N6,N6-Trimethyl-L-lysine" 15.13815511 188.1524931 C03793 HMDB01325_HMDB0001325 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N
gamma-Aminobutyric acid 11.63835699 103.0632922 C00334 HMDB00112_HMDB0000112 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N
Glutathione 10.87132013 307.0838332 C02471_C00051 HMDB0000125_HMDB0062697_HMDB00125 0 RWSXRVCMGQZWBV-UHFFFAOYSA-N
Proline 9.711047999 115.0633046 C00148_C00763 HMDB0003411_HMDB03411_HMDB0000162_HMDB00162 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N
Creatine 11.04705972 131.0693829 C00300 HMDB00064_HMDB0000064 0 CVSVTCORWBXHQV-UHFFFAOYSA-N
Glutamine 11.40595491 146.0691882 C00064_C00819 HMDB0003423_HMDB00641_HMDB03423_HMDB0000641 0 ZDXPYRJPNDTMRX-GSVOUGTGSA-N
Vindoline 7.652843131 456.2255603 C01626 0 0 CXBGOBGJHGGWIE-MXXIQHGTSA-N
O-methylandrocymbine 7.430456499 385.1883947 C16709 0 0 KPKXEUDVICXDHJ-UHFFFAOYSA-N
Lupinate 7.934568329 306.1441282 C01513 0 0 LJJHXRRUVASJDX-WWQRDVDESA-N
Demecolcine 9.480795076 371.1727042 C11250 0 0 NNJPGOLRFBJNIW-UHFFFAOYSA-N
Codeine 9.346429782 299.1518263 C06174 HMDB0004995_HMDB04995 0 OROGSEYTTFOCAN-DNJOTXNNSA-N
Senecionine 5.971397909 335.1731054 C06176 0 0 HKODIGSRFALUTA-JTLQZVBZSA-N
Anaferine 20.03854853 224.1888386 C11358_C06183 0 0 JFMCQBGTUJUOAB-RYUDHWBXSA-N
Ajmaline 8.04809653 326.1988871 C06542 HMDB0015495 0 CJDRUOGAGYHKKD-HEFSZTOGSA-N
Slaframine 7.358012517 240.1474541 C06185 0 0 UQNSGOYQGBXKSN-MCIGGMRASA-N
Galactose 1-phosphate 12.61987671 260.0297198 C15926_C01171_C00103_C00663_C01135_C11450_C03384_C01002_C00636_C03862_C00446 HMDB0000994_HMDB00994_HMDB0006330_HMDB06330_HMDB01586_HMDB00645_HMDB0000645_HMDB0001586 0 HXXFSFRBOHSIMQ-FPRJBGLDSA-N
Erythrose 4-phosphate 9.953855523 200.008616 C03109_C00279 HMDB0001321_HMDB01321 0 NGHMDNPXVRFFGS-IUYQGCFVSA-N
Acetyl-CoA 9.286813253 809.1258856 C00024 HMDB01206_HMDB0001206 LMFA07050029 ZSLZBFCDCINBPY-ZSJPKINUSA-N
4-Hydroxybutyric acid 6.019378798 104.047282 C01991_C00989 HMDB00710_HMDB0000710 LMFA01050006 SJZRECIVHVDYJC-UHFFFAOYSA-N
N-Acetylmannosamine 10.18719081 221.0900411 C03136_C00645_C02711 HMDB0001129_HMDB11744_HMDB00212 0 OVRNDRQMDRJTHS-OZRXBMAMSA-N
Thiamine pyrophosphate 10.95291671 424.0372833 C00068 HMDB01372_HMDB0001372_HMDB0062636 0 AYEKOFBPNLCAJY-UHFFFAOYSA-N
Butyric acid 5.593475744 88.05240414 C00246 HMDB00039_HMDB0000039 LMFA01010004 FERIUCNNQQJTOY-UHFFFAOYSA-N
ADP 11.50822578 427.0294554 C00008 HMDB01341_HMDB0001341 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N
PC(38:6) 5.473256658 805.5623814 C00157 HMDB0008148_HMDB08339_HMDB0008693_HMDB0008211_HMDB0008212_HMDB08725_HMDB0008022_HMDB08371_HMDB08148_HMDB0008403_HMDB0008370_HMDB08693_HMDB0008498_HMDB0008147_HMDB08370_HMDB0008725_HMDB08083_HMDB08024_HMDB08179_HMDB08434_HMDB0007991_HMDB0008467_HMDB08498_HMDB0008499_HMDB0008404_HMDB08467_HMDB08403_HMDB0008179_HMDB08212_HMDB08499_HMDB0008083_HMDB08211_HMDB0008660_HMDB08178_HMDB08147_HMDB0008339_HMDB0008371_HMDB0008243_HMDB08660_HMDB08022_HMDB0008024_HMDB08404_HMDB08116_HMDB0008178_HMDB08243_HMDB0008116_HMDB07991_HMDB0008434 LMGP01011909_LMGP01012171_LMGP01010908_LMGP01010943_LMGP01011116_LMGP01012175_LMGP01012137_LMGP01010650_LMGP01011691_LMGP01011880_LMGP01011057_LMGP01011721_LMGP01010907_LMGP01012140_LMGP01011881_LMGP01010652_LMGP01012179_LMGP01011851_LMGP01012212_LMGP01012216_LMGP01010844_LMGP01012201_LMGP01010944_LMGP01010653_LMGP01012141_LMGP01011051_LMGP01011662_LMGP01012200_LMGP01011115 KAAXHFGQTWYDKM-PDYZRCSUSA-N
PC(32:3) 3.696834157 727.5160881 C00157 HMDB0007876_HMDB08131_HMDB0007875_HMDB0007907_HMDB07875_HMDB0008163_HMDB0008196_HMDB08163_HMDB07876_HMDB0008131_HMDB07907_HMDB08196 LMGP01011673_LMGP01011391_LMGP01011866_LMGP01011369_LMGP01010497_LMGP01010498_LMGP01011441_LMGP01011556_LMGP01011617_LMGP01011331_LMGP01011642 KSFNDKKWDZYJSF-XDBAXXFZSA-N
PC(40:7) 2.698072484 831.5787157 C00157 HMDB08697_HMDB0008411_HMDB08474_HMDB0008729_HMDB0008123_HMDB0008154_HMDB08219_HMDB08506_HMDB08186_HMDB08411_HMDB0008219_HMDB0008186_HMDB08729_HMDB0008474_HMDB0008632_HMDB08378_HMDB08410_HMDB0008347_HMDB0008379_HMDB0008090_HMDB0008664_HMDB08441_HMDB08475_HMDB0008155_HMDB08632_HMDB0008378_HMDB08633_HMDB08664_HMDB0008633_HMDB08154_HMDB08090_HMDB0008441_HMDB0008728_HMDB08728_HMDB0008475_HMDB08379_HMDB0008506_HMDB0008442_HMDB0008410_HMDB0008697_HMDB08442_HMDB08123_HMDB08347_HMDB08155 LMGP01011918_LMGP01011669_LMGP01010847_LMGP01011859_LMGP01012081_LMGP01011946_LMGP01010946_LMGP01011698_LMGP01012080_LMGP01012108_LMGP01010914_LMGP01010913_LMGP01011889 FPEVDFOXMCHLKL-KFDYCXSYSA-N
PE(33:0) 4.449330025 705.5315561 C00350 HMDB10567_HMDB0008988_HMDB08988_HMDB0010567_HMDB08892_HMDB0008892 LMGP02011233_LMGP02011227_LMGP02011253_LMGP02011181_LMGP02011170_LMGP02010238_LMGP02010542_LMGP02011186_LMGP02010377_LMGP02010337_LMGP02010260_LMGP02010413_LMGP02010623 QSBINWBNXWAVAK-PSXMRANNSA-N
PC(35:4) 4.645900693 767.5469519 C00157 HMDB0008428_HMDB08461_HMDB07950_HMDB08428_HMDB0007949_HMDB07949_HMDB0007950_HMDB0008461 LMGP01011361_LMGP01011680_LMGP01010931_LMGP01011535_LMGP01011623_LMGP01011708_LMGP01011453_LMGP01011508_LMGP01011534_LMGP01011563_LMGP01010548_LMGP01011871_LMGP01011424_LMGP01012067_LMGP01011901_LMGP01011649 ZSWHHKKYMMYPPD-MSZSINMWSA-N
LysoPC(18:1) 3.174501387 521.3483233 C03916_C04230 HMDB02815_HMDB0002815_HMDB10385_HMDB0010385 LMGP01050080_LMGP01050079_LMGP01050114_LMGP01050032_LMGP01050138_LMGP01050030_LMGP01050029 PZRFVAHZNWPPAC-VBKSFVIKSA-N
PC(38:5) 5.223207203 807.5779288 C00157 HMDB0007989_HMDB0008210_HMDB08306_HMDB08337_HMDB08692_HMDB0008146_HMDB0007990_HMDB08210_HMDB0008659_HMDB08114_HMDB08146_HMDB08627_HMDB0008433_HMDB08497_HMDB08115_HMDB08432_HMDB08050_HMDB0008337_HMDB0008081_HMDB08242_HMDB08177_HMDB0008114_HMDB08369_HMDB08466_HMDB0008115_HMDB0008021_HMDB0008139_HMDB08082_HMDB08021_HMDB0008050_HMDB07990_HMDB08338_HMDB08465_HMDB0008369_HMDB08139_HMDB08659_HMDB0008692_HMDB0008242_HMDB08081_HMDB0008306_HMDB08433_HMDB0008432_HMDB0008466_HMDB0008465_HMDB0008338_HMDB0008177_HMDB07989_HMDB0008082_HMDB0008497_HMDB08402_HMDB0008627_HMDB0008402 LMGP01012199_LMGP01012170_LMGP01011937_LMGP01011850_LMGP01010807_LMGP01010647_LMGP01011633_LMGP01011849_LMGP01010648_LMGP01011661_LMGP01011690_LMGP01011908_LMGP01010645_LMGP01012208_LMGP01010906_LMGP01011821_LMGP01012073_LMGP01010905_LMGP01010805_LMGP01011497_LMGP01012157_LMGP01011720_LMGP01012156_LMGP01011879_LMGP01012211_LMGP01012165 JEEMMQUVRFTVSG-AZITXYQXSA-N
PE(38:4) 4.012729174 767.546859 C00350 HMDB09034_HMDB09322_HMDB0009322_HMDB0009355_HMDB0009003_HMDB09420_HMDB09583_HMDB09067_HMDB0009067_HMDB09260_HMDB0009387_HMDB09387_HMDB0009228_HMDB09004_HMDB0009259_HMDB0009068_HMDB09291_HMDB0009323_HMDB0009291_HMDB09068_HMDB09003_HMDB0009131_HMDB0008943_HMDB0009260_HMDB0009099_HMDB0009004_HMDB0009164_HMDB09355_HMDB0009034_HMDB0009356_HMDB09196_HMDB0009035_HMDB09356_HMDB09228_HMDB0009583_HMDB09164_HMDB09259_HMDB09035_HMDB0009420_HMDB09323_HMDB09099_HMDB0008969_HMDB08943_HMDB0009196_HMDB08969_HMDB09131 LMGP02010129_LMGP02010884_LMGP02010855_LMGP02010117_LMGP02010671_LMGP02010699_LMGP02010116_LMGP02010118_LMGP02010856_LMGP02010119_LMGP02010943_LMGP02010027_LMGP02010648_LMGP02010532_LMGP02010757_LMGP02010727_LMGP02010914_LMGP02010115_LMGP02011108_LMGP02010114 HBFLSLPWIYZXSD-MRGKWKLGSA-N
PC(40:6) 3.359606055 833.5933193 C00157 HMDB0008409_HMDB08727_HMDB0008251_HMDB0008663_HMDB0008440_HMDB0008121_HMDB08631_HMDB08473_HMDB08376_HMDB08601_HMDB0008376_HMDB0008057_HMDB08408_HMDB0008473_HMDB08088_HMDB08122_HMDB08377_HMDB08440_HMDB0008153_HMDB08314_HMDB0008696_HMDB0008088_HMDB08696_HMDB0008631_HMDB08346_HMDB08251_HMDB0008377_HMDB08057_HMDB0008601_HMDB08153_HMDB0008662_HMDB0008089_HMDB0008408_HMDB0008505_HMDB08345_HMDB08505_HMDB0008345_HMDB08695_HMDB0008695_HMDB0008122_HMDB08409_HMDB08662_HMDB0008346_HMDB08663_HMDB08121_HMDB0008314_HMDB0008727_HMDB08089 LMGP01011728_LMGP01010846_LMGP01011888_LMGP01012051_LMGP01011858_LMGP01011828_LMGP01010822_LMGP01012079_LMGP01011917_LMGP01012107_LMGP01010821_LMGP01011639_LMGP01011945_LMGP01010912_LMGP01010823 TYRTWVKQVGNGSZ-RGBTVBCDSA-N
PE(34:0) 3.390712318 719.547646 C00350 HMDB0010566_HMDB0008925_HMDB0008989_HMDB08925_HMDB09217_HMDB08833_HMDB0008833_HMDB08989_HMDB0009217_HMDB10566 LMGP02011165_LMGP02011258_LMGP02011231_LMGP02011205_LMGP02010268_LMGP02011225_LMGP02011243_LMGP02010306_LMGP02010024_LMGP02011185_LMGP02011169_LMGP02011180_LMGP02010325_LMGP02011252_LMGP02010177_LMGP02011213 LCJFVEQXGBUSEF-DIPNUNPCSA-N
PC(30:0) 3.364424226 705.5314598 C00157 HMDB0007869_HMDB0007934_HMDB07965_HMDB0007965_HMDB07934_HMDB07869 LMGP01010461_LMGP01010438_LMGP01010483_LMGP01010530_LMGP01010736_LMGP01011265_LMGP01010481_LMGP01010395_LMGP01010702_LMGP01010561_LMGP01010995_LMGP01010416_LMGP01010969_LMGP01010560 LJARBVLDSOWRJT-PSXMRANNSA-N
PC(36:5) 3.370160874 779.5468067 C00157 HMDB0008236_HMDB08463_HMDB0008495_HMDB08624_HMDB08656_HMDB0007891_HMDB07891_HMDB08204_HMDB0008016_HMDB0008108_HMDB08430_HMDB08108_HMDB0007922_HMDB0008463_HMDB0008140_HMDB0008204_HMDB08171_HMDB08689_HMDB0008075_HMDB08235_HMDB08495_HMDB0008171_HMDB0008624_HMDB0007984_HMDB08140_HMDB0008015_HMDB08236_HMDB07890_HMDB08141_HMDB0008656_HMDB0008235_HMDB0008141_HMDB08015_HMDB07984_HMDB08075_HMDB0008430_HMDB0007890_HMDB0008689_HMDB08016_HMDB07922 LMGP01012131_LMGP01011653_LMGP01011712_LMGP01011604_LMGP01011626_LMGP01011932_LMGP01012232_LMGP01012130_LMGP01010633_LMGP01010634_LMGP01010694_LMGP01010695_LMGP01011903_LMGP01011683_LMGP01012152_LMGP01011407_LMGP01011305_LMGP01012234_LMGP01012139_LMGP01012210_LMGP01012182_LMGP01011625_LMGP01012069 UJZMLLMWTJZZJX-WPNBCRARSA-N
PC(38:3) 3.603057934 811.6093693 C00157 HMDB0008175_HMDB08399_HMDB0008594_HMDB0008399_HMDB0008272_HMDB08271_HMDB08594_HMDB0008334_HMDB08334_HMDB0008046_HMDB0008271_HMDB08208_HMDB08144_HMDB0008335_HMDB0008208_HMDB08111_HMDB08366_HMDB08272_HMDB08078_HMDB0008047_HMDB0008303_HMDB0008366_HMDB0008111_HMDB08020_HMDB08303_HMDB08175_HMDB0008144_HMDB0008078_HMDB08047_HMDB08335_HMDB08046_HMDB0008020 LMGP01010799_LMGP01011608_LMGP01010942_LMGP01010795_LMGP01011877_LMGP01011631_LMGP01010800_LMGP01010796_LMGP01012153_LMGP01011496_LMGP01011795_LMGP01011794_LMGP01012196_LMGP01012042_LMGP01011847_LMGP01011659_LMGP01011688_LMGP01010798_LMGP01011818_LMGP01012190_LMGP01010797 CFHMUBPSPSTZCR-LITWNLNFSA-N
PC(40:5) 3.543104519 835.6090938 C00157 HMDB0008630_HMDB08344_HMDB08055_HMDB08472_HMDB0008250_HMDB08375_HMDB08504_HMDB08218_HMDB0008472_HMDB08599_HMDB08313_HMDB0008661_HMDB0008312_HMDB08629_HMDB08312_HMDB08120_HMDB0008281_HMDB08694_HMDB08185_HMDB0008087_HMDB08281_HMDB0008185_HMDB08439_HMDB0008439_HMDB08343_HMDB0008218_HMDB08407_HMDB0008056_HMDB08568_HMDB08661_HMDB0008504_HMDB08600_HMDB0008375_HMDB08630_HMDB08087_HMDB08056_HMDB0008407_HMDB0008343_HMDB0008629_HMDB0008600_HMDB0008599_HMDB0008694_HMDB0008120_HMDB0008313_HMDB08250_HMDB0008568_HMDB0008055_HMDB0008344 LMGP01012214_LMGP01012020_LMGP01012231_LMGP01011827_LMGP01012078_LMGP01012049_LMGP01012188_LMGP01010816_LMGP01012160_LMGP01011887_LMGP01011668_LMGP01012183_LMGP01011727_LMGP01011857_LMGP01011697_LMGP01010818_LMGP01012225_LMGP01012204_LMGP01012191_LMGP01011613_LMGP01011800_LMGP01012050_LMGP01011944_LMGP01010911_LMGP01011916 YMTXWKKZUPUPPG-KCLVDFFQSA-N
PC(33:1) 4.257174616 745.5626909 C00157 HMDB0007938_HMDB0007939_HMDB08066_HMDB08099_HMDB0008099_HMDB0008066_HMDB07939_HMDB07938 LMGP01011480_LMGP01011584_LMGP01010542_LMGP01011442_LMGP01010571_LMGP01011353_LMGP01011395_LMGP01011502_LMGP01011415_LMGP01011598_LMGP01010541_LMGP01011806_LMGP01011758_LMGP01011371_LMGP01011731_LMGP01011527 HILNHYCWLDRSKJ-DPTAKULKSA-N
PC(32:0) 5.852709408 733.5626672 C00157 HMDB00564_HMDB07871_HMDB0007871_HMDB0000564_HMDB0008031 LMGP01010418_LMGP01010489_LMGP01010397_LMGP01010997_LMGP01010444_LMGP01010564_LMGP01010463_LMGP01010739_LMGP01011080_LMGP01010704_LMGP01011062_LMGP01010488_LMGP01011267_LMGP01010537_LMGP01010565_LMGP01010970 MZWGYEJOZNRLQE-KXQOOQHDSA-N
PE(36:2) 3.321220822 743.5472101 C00350 HMDB08966_HMDB09515_HMDB09025_HMDB0009058_HMDB08934_HMDB0009059_HMDB09090_HMDB0009025_HMDB09254_HMDB08843_HMDB0008875_HMDB09026_HMDB0008843_HMDB0009026_HMDB08994_HMDB0009254_HMDB0008994_HMDB0009515_HMDB0009547_HMDB09059_HMDB08875_HMDB0008966_HMDB0009286_HMDB09286_HMDB09547_HMDB09058_HMDB0008934_HMDB0009090 LMGP02010039_LMGP02010774_LMGP02010034_LMGP02010043_LMGP02010848_LMGP02010578_LMGP02011043_LMGP02010109_LMGP02010802_LMGP02011193_LMGP02011073_LMGP02010877_LMGP02010052_LMGP02010510_LMGP02010607_LMGP02011270_LMGP02010420_LMGP02010044_LMGP02010448_LMGP02010530 FXSMMNUNFDTUMS-NCDRPEBGSA-N
PC(38:4) 3.531627544 809.5935591 C00157 HMDB08336_HMDB08273_HMDB0007988_HMDB0008112_HMDB0008241_HMDB0008048_HMDB08401_HMDB0008273_HMDB08305_HMDB08400_HMDB0008431_HMDB0008626_HMDB08626_HMDB0008176_HMDB0008336_HMDB08112_HMDB08048_HMDB0008304_HMDB0008305_HMDB0008080_HMDB08113_HMDB08464_HMDB08304_HMDB0008367_HMDB08176_HMDB0008049_HMDB08368_HMDB08080_HMDB08049_HMDB0008209_HMDB07988_HMDB08209_HMDB0008079_HMDB0008145_HMDB08241_HMDB0008113_HMDB08079_HMDB0008464_HMDB08145_HMDB08367_HMDB08431_HMDB0008400_HMDB0008368_HMDB0008401 LMGP01010642_LMGP01011689_LMGP01011820_LMGP01012206_LMGP01010803_LMGP01012155_LMGP01012198_LMGP01010904_LMGP01010802_LMGP01011796_LMGP01011660_LMGP01011878_LMGP01011719_LMGP01011848_LMGP01012072_LMGP01010804_LMGP01011907_LMGP01011819_LMGP01011609_LMGP01011632_LMGP01012154_LMGP01010643_LMGP01012197_LMGP01012144 ILTMNYOFBVFSJD-NIUYMHGESA-N
PC(36:4) 2.876235756 781.5623257 C00157 HMDB0007889_HMDB0008106_HMDB0008398_HMDB07982_HMDB08042_HMDB08234_HMDB0008202_HMDB08203_HMDB08073_HMDB07983_HMDB08138_HMDB0008169_HMDB08106_HMDB0008013_HMDB0008462_HMDB0008107_HMDB08074_HMDB08623_HMDB0008365_HMDB0008073_HMDB0008170_HMDB0008014_HMDB08170_HMDB0008429_HMDB08107_HMDB08014_HMDB0008042_HMDB08169_HMDB0008234_HMDB08365_HMDB08202_HMDB0008203_HMDB0007983_HMDB08398_HMDB08429_HMDB07889_HMDB0008623_HMDB0008138_HMDB0007982_HMDB0008074_HMDB08013_HMDB08462 LMGP01011603_LMGP01011873_LMGP01010939_LMGP01012138_LMGP01012178_LMGP01011711_LMGP01011056_LMGP01010007_LMGP01010949_LMGP01011652_LMGP01010629_LMGP01010773_LMGP01010937_LMGP01012136_LMGP01010930_LMGP01012150_LMGP01010774_LMGP01011049_LMGP01012151_LMGP01010897_LMGP01010924_LMGP01012068_LMGP01010955_LMGP01011491_LMGP01010927_LMGP01012195_LMGP01010921_LMGP01011378_LMGP01012174_LMGP01010898 FVQGNFUBHWGFCY-HJOYQDMMSA-N
PE(34:1) 3.352491686 717.5313146 C13877_C00350 HMDB0009250_HMDB0008927_HMDB08958_HMDB08834_HMDB08866_HMDB08926_HMDB0008834_HMDB08990_HMDB09218_HMDB0009022_HMDB0008866_HMDB0008958_HMDB0008990_HMDB0009055_HMDB09055_HMDB09250_HMDB0009218_HMDB0008926_HMDB09022_HMDB08927 LMGP02010462_LMGP02010524_LMGP02010824_LMGP02010311_LMGP02010797_LMGP02011204_LMGP02010010_LMGP02010099_LMGP02010100_LMGP02010770_LMGP02010009_LMGP02010569_LMGP02010415_LMGP02010440_LMGP02010491_LMGP02010843_LMGP02010544_LMGP02011040_LMGP02010378 BGGKMIPCFKMSNW-IEHWZJNJSA-N
PC(32:1) 2.681802082 731.5468762 C00157 HMDB08064_HMDB07904_HMDB07873_HMDB0008097_HMDB0008001_HMDB08032_HMDB0007904_HMDB08001_HMDB07969_HMDB0008032_HMDB08097_HMDB07872_HMDB0007873_HMDB0007872_HMDB0008064_HMDB0007969 LMGP01011329_LMGP01010490_LMGP01011389_LMGP01011352_LMGP01011525_LMGP01010883_LMGP01010567_LMGP01010493_LMGP01011413_LMGP01011439_LMGP01010492_LMGP01011500_LMGP01010566_LMGP01011479_LMGP01011582_LMGP01011757_LMGP01012145_LMGP01010882_LMGP01011805 BUFPMOFUFXIVNG-YWTUKGCKSA-N
PC(34:1) 4.626434739 759.5775944 C13875_C00157 HMDB0008263_HMDB08067_HMDB0008067_HMDB07971_HMDB07879_HMDB08035_HMDB0007879_HMDB08263_HMDB08295_HMDB07972_HMDB0007911_HMDB08100_HMDB0008035_HMDB0008003_HMDB0007972_HMDB0007971_HMDB08003_HMDB07911_HMDB0008295_HMDB0008100 LMGP01010581_LMGP01011483_LMGP01011372_LMGP01010744_LMGP01011397_LMGP01010885_LMGP01011419_LMGP01010578_LMGP01010576_LMGP01011529_LMGP01011335_LMGP01011503_LMGP01011448_LMGP01010575_LMGP01011732_LMGP01010884_LMGP01012004_LMGP01012146_LMGP01011760_LMGP01011787_LMGP01011807_LMGP01010579_LMGP01010005 RRVPPYNAZJRZFR-VYOBOKEXSA-N
PE(35:0) 2.743948587 733.5624878 C00350 HMDB0008899_HMDB0009219_HMDB08899_HMDB09219 LMGP02010178_LMGP02010625_LMGP02010418_LMGP02010173_LMGP02011164_LMGP02010463_LMGP02011168_LMGP02011212_LMGP02010171_LMGP02010825_LMGP02010357_LMGP02010401 OUNAKUJUDICZMA-KXQOOQHDSA-N
PC(34:2) 3.514896382 757.5624441 C00157 HMDB08068_HMDB07973_HMDB07912_HMDB0008005_HMDB0008296_HMDB0007880_HMDB0007912_HMDB08133_HMDB0008004_HMDB0008133_HMDB0007973_HMDB08296_HMDB0008328_HMDB0008101_HMDB07880_HMDB08005_HMDB0008068_HMDB08101_HMDB08328_HMDB08004 LMGP01010727_LMGP01010589_LMGP01011449_LMGP01010926_LMGP01010932_LMGP01012147_LMGP01010688_LMGP01010745_LMGP01010590_LMGP01012035_LMGP01010678_LMGP01010587_LMGP01010588_LMGP01011336_LMGP01011559_LMGP01010933_LMGP01011808_LMGP01010689_LMGP01010920_LMGP01011761_LMGP01011504_LMGP01011837_LMGP01010887_LMGP01010592_LMGP01010728_LMGP01011373_LMGP01010586_LMGP01010687_LMGP01010591_LMGP01010594_LMGP01011398_LMGP01010585 FMLFVZOURBVUJL-LYJZGNKWSA-N
PC(36:2) 3.539436948 785.593196 C00157 HMDB07888_HMDB00593_HMDB08011_HMDB0008135_HMDB08135_HMDB0007888_HMDB08559_HMDB0007920_HMDB0008331_HMDB0008103_HMDB0062690_HMDB0008299_HMDB07979_HMDB0008039_HMDB08070_HMDB0008071_HMDB0000593_HMDB08071_HMDB08039_HMDB0008011_HMDB0008559_HMDB0007979_HMDB08590_HMDB08299_HMDB0008590_HMDB0008070_HMDB08331_HMDB07920_HMDB08103 LMGP01012219_LMGP01010841_LMGP01010862_LMGP01010876_LMGP01012133_LMGP01010935_LMGP01010871_LMGP01010966_LMGP01011812_LMGP01011737_LMGP01010837_LMGP01010860_LMGP01011567_LMGP01010855_LMGP01011841_LMGP01010865_LMGP01010765_LMGP01010868_LMGP01010766_LMGP01010768_LMGP01012037_LMGP01011538_LMGP01010873_LMGP01010853_LMGP01011405_LMGP01010866_LMGP01012007_LMGP01011377_LMGP01012148_LMGP01010858_LMGP01010857_LMGP01011489_LMGP01010836_LMGP01011469_LMGP01012163_LMGP01010851_LMGP01010892_LMGP01011765_LMGP01010849_LMGP01010890_LMGP01010764 DZPKSVTWWIZUMS-FPUNCOTOSA-N
PC(36:1) 2.909677071 787.6084052 C00157 HMDB08102_HMDB0007978_HMDB0008038_HMDB0008102_HMDB08526_HMDB08298_HMDB0008037_HMDB0008266_HMDB07919_HMDB0007887_HMDB0008010_HMDB07887_HMDB08037_HMDB0008558_HMDB08266_HMDB08069_HMDB0008069_HMDB08010_HMDB0007919_HMDB0008298_HMDB08558_HMDB0008526_HMDB07978_HMDB08038 LMGP01010753_LMGP01011790_LMGP01010888_LMGP01011510_LMGP01011456_LMGP01011404_LMGP01011764_LMGP01011811_LMGP01011736_LMGP01010750_LMGP01011980_LMGP01010756_LMGP01011957_LMGP01010759_LMGP01011468_LMGP01010758_LMGP01012006_LMGP01010751_LMGP01010840_LMGP01011537_LMGP01011376_LMGP01012129_LMGP01011037_LMGP01010754_LMGP01010761_LMGP01012218_LMGP01010618_LMGP01011488 LOVKBDFNFACEND-HSEDGGQWSA-N
LysoPI(13:0) 6.561166687 530.2493058 0 0 LMGP06050001 QGSQXOJTKFYHRK-UIZGQNEXSA-N
Heterophyllin 2.138184722 504.214299 0 HMDB0034660 LMPK12112294_LMPK12112299_LMPK12111527_LMPK12110929_LMPK12112296 CBYLXVCMCVXUQQ-UHFFFAOYSA-N
LysoPE(14:0) 5.983731503 425.254394 0 HMDB0011470_HMDB11470_HMDB0011500_HMDB11500 LMGP02050033_LMGP02050003 DDUZNLUWXLYPCP-GOSISDBHSA-N
LysoPC(14:0) 5.947694982 467.3013295 C04230 HMDB0010379_HMDB10379 LMGP01050012_LMGP01050073 VXUOFDJKYGDUJI-OAQYLSRUSA-N
Isosophoranone 10.41625765 438.2035878 0 0 LMPK12050482_LMPK12050483 ARNVYCOTFWJTBS-UHFFFAOYSA-N
Majusculoic acid 11.59421677 314.0879616 0 0 LMFA01140024 XSRLEFWNCQOETJ-SULJWLEGSA-N
Licoricone 11.07533417 382.1423476 C17765 HMDB0029515 LMPK12050347_LMPK12050266_LMPK12050069 GGWMNTNDTRKETA-UHFFFAOYSA-N
Sphinganine 1-phosphate 6.048835805 381.2645404 C01120 HMDB0001383_HMDB01383 LMSP01050002 YHEDRJPUIRMZMP-ZWKOTPCHSA-N
LysoPE(18:0) 5.900203627 481.3170012 0 HMDB0011130_HMDB11130_HMDB11129_HMDB0011129 LMGP02050001_LMGP02050038 KIHAGWUUUHJRMS-JOCHJYFZSA-N
PC(14:2) 5.989494146 453.3221205 0 0 LMGP01040017_LMGP01040080 RWBBVKCQJBNNJG-JOCHJYFZSA-N
"16-bromo-hexadecadien-5,13-diynoic acid" 9.977819214 322.0566616 0 0 LMFA01090111 SZAPXCHRVBBPHP-GRRSNZMVSA-N
sn-glycero-3-Phosphoethanolamine 11.65570333 215.0559121 C01233 HMDB0059660_HMDB00114 0 JZNWSCPGTDBMEW-YFKPBYRVSA-N
Mesuol 10.04800334 392.1618554 0 0 LMPK12100017_LMPK12100019 KWRJWFYBGIXCHJ-VAWYXSNFSA-N
TG(56:8) 4.746197841 919.7635013 C00422 HMDB0051143_HMDB0054417_HMDB0055226_HMDB0048014_HMDB0048826_HMDB0051004_HMDB0050884_HMDB0049565_HMDB0050030_HMDB0044546_HMDB0044573_HMDB0005475_HMDB0052542_HMDB0048967_HMDB0048631_HMDB0052667_HMDB0054926_HMDB0052674_HMDB0050879_HMDB0048335_HMDB0048820_HMDB0049424_HMDB0049259_HMDB0048890_HMDB0044439_HMDB0053083_HMDB0044384_HMDB0045338_HMDB0053365_HMDB0050189_HMDB0048757_HMDB0044606_HMDB0045202_HMDB0052897_HMDB0042628_HMDB0042716_HMDB0044599_HMDB0050207_HMDB0042739_HMDB0053767_HMDB0055376_HMDB0042652_HMDB0042733_HMDB0053478_HMDB0044520_HMDB0042623_HMDB0048932_HMDB0050075_HMDB0042710_HMDB0051061_HMDB0044466_HMDB0048688_HMDB0053466_HMDB0048994_HMDB0049604_HMDB0052974_HMDB0042889_HMDB0052962_HMDB0042443_HMDB0049478_HMDB0051286_HMDB0052639_HMDB0048203_HMDB0052681_HMDB05475_HMDB0050017_HMDB0047998_HMDB0055172_HMDB0051043_HMDB0042918_HMDB0051160_HMDB0048835_HMDB0050214_HMDB0050768_HMDB0048778_HMDB0049955_HMDB0049465_HMDB0044626_HMDB10476_HMDB0042599_HMDB0048841_HMDB0048355_HMDB0050087_HMDB0049611_HMDB0049404_HMDB0045332_HMDB0053756_HMDB0053377_HMDB0052758_HMDB0053057_HMDB0052771_HMDB0044297_HMDB0054644_HMDB0048653_HMDB0010523_HMDB0055220_HMDB0053275_HMDB0049585_HMDB0042883_HMDB0051026_HMDB0053657_HMDB0052528_HMDB0044302_HMDB0045364_HMDB0054115_HMDB0053168_HMDB0052577_HMDB0054014_HMDB0050450_HMDB0050750_HMDB0052980_HMDB0048130_HMDB0052744_HMDB0050183_HMDB0042448_HMDB0010483_HMDB0052994_HMDB0044567_HMDB0044552_HMDB0054050_HMDB0052879_HMDB0010476_HMDB0049624_HMDB0049014_HMDB0044498_HMDB0053569_HMDB0044493_HMDB0048218_HMDB0048372_HMDB0053007_HMDB0052584_HMDB0053838_HMDB0054661_HMDB0050176_HMDB0049879_HMDB0044275_HMDB0048973_HMDB0048762_HMDB0046121_HMDB0050226_HMDB0045390_HMDB0050919_HMDB0055381_HMDB0052523_HMDB0052988_HMDB0048694_HMDB0042832_HMDB0052660_HMDB0053740_HMDB0053070_HMDB0055546_HMDB0055213_HMDB0048904_HMDB0049579_HMDB0055267_HMDB0045123_HMDB0055166_HMDB0054714_HMDB0048883_HMDB0050036_HMDB0051020_HMDB0048152_HMDB0048212_HMDB0052631_HMDB0048240_HMDB0045383_HMDB0053662_HMDB05392_HMDB0049031_HMDB0048135_HMDB0044459_HMDB0053090_HMDB0044357_HMDB0050094_HMDB0048805_HMDB0052884_HMDB0053685_HMDB10483_HMDB0005392_HMDB0050170_HMDB0049485_HMDB0049418_HMDB0053750_HMDB0049571_HMDB0050617_HMDB10523_HMDB0053360_HMDB0053779_HMDB0049030_HMDB0045312_HMDB0044189_HMDB0050761_HMDB0051150_HMDB0054034_HMDB0049339_HMDB0054040 LMGL03013089_LMGL03014533_LMGL03010810_LMGL03014516_LMGL03010802_LMGL03016295_LMGL03010808_LMGL03015615_LMGL03010809_LMGL03016313_LMGL03015841_LMGL03013667_LMGL03010815_LMGL03016229_LMGL03016375_LMGL03010999_LMGL03014930_LMGL03010995_LMGL03016360_LMGL03010794_LMGL03014540_LMGL03010801_LMGL03014938_LMGL03010994_LMGL03014911_LMGL03016159_LMGL03015859_LMGL03010807_LMGL03016177_LMGL03014945_LMGL03010928_LMGL03016247_LMGL03010927_LMGL03010920_LMGL03013051_LMGL03013665_LMGL03010814_LMGL03010924_LMGL03011000_LMGL03015751_LMGL03015769_LMGL03014525_LMGL03014921_LMGL03016119_LMGL03010800_LMGL03016511_LMGL03010990_LMGL03012688 XNGDOXDLMRJKAE-UWGNJQTFSA-N
LysoPE(O-18:0) 5.973543371 467.3377334 0 0 LMGP02060003 JIJGULMDDZORPH-HSZRJFAPSA-N
"2-Amino-9,10-epoxy-8-oxodecanoic acid" 9.607654741 215.1155172 C12027 0 LMFA01060176 PFDHVDFPTKSEKN-JAVCKPHESA-N
2-Nonenoic acid 3.018659442 156.1150324 0 HMDB0031271 LMFA01030026 ADLXTJMPCFOTOO-FPLPWBNLSA-N
Diethanolamine 14.18027361 105.07892 C06772 HMDB0004437_HMDB04437 0 ZBCBWPMODOFKDW-UHFFFAOYSA-N
LysoPS(18:2) 3.029828103 521.2755934 0 0 LMGP03050011 HLISFLFEEBTXRV-FRZHUQNDSA-N
PC(15:1) 5.813200785 465.3219954 0 0 LMGP01070003 CORCYSWIDKFRAW-HIVNOOBXSA-N
TG(50:3) 4.80468698 845.7476998 C00422 HMDB0048464_HMDB0048633_HMDB0042423_HMDB0047737_HMDB0045077_HMDB0048611_HMDB0047891_HMDB05433_HMDB0042376_HMDB0042346_HMDB0042133_HMDB0049220_HMDB0047933_HMDB0043899_HMDB0047780_HMDB0049841_HMDB0005433_HMDB0042167_HMDB0048590_HMDB0042544_HMDB0042668_HMDB0047801_HMDB0042291_HMDB0005379_HMDB0047934_HMDB0044869_HMDB0047912_HMDB0043845_HMDB0047957_HMDB0043308_HMDB0010417_HMDB0043006_HMDB0042139_HMDB10417_HMDB05379_HMDB0044255_HMDB0042579_HMDB10436_HMDB0042174_HMDB0042520_HMDB0010449_HMDB0048570_HMDB0049219_HMDB0044040_HMDB0044473_HMDB0010436_HMDB0043482_HMDB0048422_HMDB0042318_HMDB0043839_HMDB0044277_HMDB0047956_HMDB0042521_HMDB0043000_HMDB0044310_HMDB0048023_HMDB0047978_HMDB0044681_HMDB0042603_HMDB0044688_HMDB0042754_HMDB10449 LMGL03013522_LMGL03012850_LMGL03012888_LMGL03010054_LMGL03014748_LMGL03015104_LMGL03014993_LMGL03014343_LMGL03014731_LMGL03013951_LMGL03014641_LMGL03013781_LMGL03013968_LMGL03014236_LMGL03014326_LMGL03013470_LMGL03014344_LMGL03012779_LMGL03015411_LMGL03014161_LMGL03012836_LMGL03012941_LMGL03013488_LMGL03013343_LMGL03013451_LMGL03013872_LMGL03015433_LMGL03015062_LMGL03013505_LMGL03014665_LMGL03012981_LMGL03015392_LMGL03010052_LMGL03015061_LMGL03010037_LMGL03010053_LMGL03014260_LMGL03010040_LMGL03015454_LMGL03013367_LMGL03013850_LMGL03013755_LMGL03014710_LMGL03013893_LMGL03013985_LMGL03010039_LMGL03015083_LMGL03014362 AGHVWCUULDSONO-DPDRHGIRSA-N
"3,4-dichloro-tridecanoic acid" 6.016825765 282.11508 0 0 LMFA01090062 LVHXZABYFGYKLF-UHFFFAOYSA-N
1-octyl-2-octyl-sn-glycero-3-phosphocholine 5.962965851 481.3533764 0 0 LMGP01040084 PZEXYAMTFPIFJP-XMMPIXPASA-N
PE(19:0) 5.915002124 495.3327083 0 0 LMGP02050028 GEWUBFCXNZWHKH-HSZRJFAPSA-N
Palmitoylcarnitine 3.196606052 399.3349609 C02990 HMDB0000222_HMDB00222 LMFA07070098_LMFA07070079_LMFA07070004 XOMRRQXKHMYMOC-OAQYLSRUSA-N
DG(39:0) 5.957037685 666.6153433 0 HMDB0094337_HMDB0093871_HMDB0093872_HMDB0094086_HMDB0094342_HMDB0094335_HMDB0093866_HMDB0093981_HMDB0094341_HMDB0093971_HMDB0093870_HMDB0093585_HMDB0093980_HMDB0094333_HMDB0093982_HMDB0094340_HMDB0094543_HMDB0093975_HMDB0094541_HMDB0094190_HMDB07793_HMDB0094191_HMDB0093588_HMDB0093423_HMDB0094196_HMDB0094465_HMDB0093589_HMDB0094334_HMDB0093584_HMDB0094544_HMDB0093862_HMDB0094082_HMDB0094194_HMDB0094540_HMDB0007793_HMDB0094189_HMDB0094192_HMDB0094083_HMDB0094545_HMDB0093863_HMDB0094467_HMDB0093976_HMDB0094336_HMDB0094471_HMDB0094468_HMDB07093_HMDB0094338_HMDB0093973_HMDB0094597_HMDB0093869_HMDB0094464_HMDB0094472_HMDB0093867_HMDB0094463_HMDB0093424_HMDB0094599_HMDB0094195_HMDB0093977_HMDB0094462_HMDB0094332_HMDB0093972_HMDB0093865_HMDB0093587_HMDB0055986_HMDB0094596_HMDB0094088_HMDB0093868_HMDB0094598_HMDB0094469_HMDB0093425_HMDB0093426_HMDB0093873_HMDB0093979_HMDB0094473_HMDB0093974_HMDB0094084_HMDB0093864_HMDB0094085_HMDB0094466_HMDB0007093_HMDB0094470_HMDB0094087_HMDB0094081_HMDB0094339_HMDB0094542_HMDB0093586_HMDB0094331_HMDB0094193_HMDB0093978 LMGL02010133_LMGL02010114_LMGL02010107 PUNLXQVQCXKKCA-FAIXQHPJSA-N
PS(36:0) 3.383736504 791.5667452 0 HMDB0012378_HMDB12378_HMDB0112514_HMDB0112707_HMDB0112300_HMDB0112345 LMGP03010035_LMGP03010459_LMGP03010921_LMGP03010237_LMGP03010911_LMGP03010036_LMGP03010678_LMGP03010864_LMGP03010848 GJYVTUCBLWPUAE-RGULYWFUSA-N
LysoPC(18:2) 3.275868327 519.3328817 C04100_C04230 HMDB0010386_HMDB10386 LMGP01050034_LMGP01050035 SPJFYYJXNPEZDW-FTJOPAKQSA-N
N-(hexacosenoyl)-sphinganine-1-phosphocholine 4.472055783 842.7238643 0 0 LMSP03010025 GJNFQXJWAFBKPJ-DMATYJAJSA-N
PE(P-20:0) 3.209337502 493.353436 0 0 LMGP02070004 GBHFCJJMZAWCCH-HFQDTZRISA-N
3-Deoxyvitamin D3 6.148015981 368.3443755 0 0 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N
PC(13:0) 3.276705081 453.2856661 0 0 LMGP01050001 WNRCJJWBAXNAPE-HXUWFJFHSA-N
PC(35:2) 5.871021703 771.5781948 0 0 LMGP01020077_LMGP01020186_LMGP01020200_LMGP01020221 OLFFCXJYTSGDEW-RSSWDJSTSA-N
2-acetyl-1-alkyl-sn-glycero-3-phosphocholine 3.972382507 523.3639803 0 HMDB0062195 LMGP01020046 HVAUUPRFYPCOCA-AREMUKBSSA-N
2-Hydroxycaproic acid 4.415928438 132.0786458 0 HMDB0001624_HMDB01624 LMFA01050011 NYHNVHGFPZAZGA-UHFFFAOYSA-N
PE(32:1) 4.628132566 689.5001646 C00350 HMDB0008827_HMDB0009052_HMDB08859_HMDB09019_HMDB0008828_HMDB08828_HMDB08827_HMDB0009019_HMDB0008987_HMDB08956_HMDB08924_HMDB0008924_HMDB0008956_HMDB0008859_HMDB09052_HMDB08987 LMGP02010482_LMGP02010372_LMGP02010432_LMGP02010622_LMGP02010520_LMGP02011199_LMGP02010456_LMGP02010841_LMGP02010794_LMGP02011228_LMGP02011268_LMGP02010565_LMGP02010395_LMGP02010541_LMGP02011247 ONLSYXWRWGUPKV-JUOLSMOWSA-N
PE(42:5) 3.025520859 821.5937077 C00350 HMDB0009562_HMDB0009563_HMDB09562_HMDB09403_HMDB09242_HMDB0009273_HMDB09436_HMDB09531_HMDB09468_HMDB0009371_HMDB09212_HMDB09593_HMDB09338_HMDB09273_HMDB0009500_HMDB09371_HMDB09658_HMDB09532_HMDB0009468_HMDB0009625_HMDB0009242_HMDB09563_HMDB0009212_HMDB0009658_HMDB0009338_HMDB0009532_HMDB09625_HMDB09241_HMDB09756_HMDB0009531_HMDB0009593_HMDB0009436_HMDB09500_HMDB0009403_HMDB0009756_HMDB0009241 LMGP02010869_LMGP02010958_LMGP02011034_LMGP02010930_LMGP02011093_LMGP02011122_LMGP02010987_LMGP02011063 YFYQTVLRZLJFGD-UBKNWLFISA-N
LysoPE(16:0) 5.949162315 453.2856773 0 HMDB0011503_HMDB11503_HMDB0011473_HMDB11473 LMGP02050002_LMGP02050036 CKPBBEOJHAPPBT-HXUWFJFHSA-N
TG(54:6) 4.724665943 895.7630683 C00422 HMDB0048833_HMDB0048671_HMDB0045113_HMDB0044489_HMDB0045401_HMDB0049852_HMDB0005474_HMDB0048816_HMDB0053272_HMDB0048266_HMDB0010482_HMDB0050869_HMDB0052875_HMDB0048622_HMDB0042828_HMDB0049131_HMDB0052402_HMDB0048602_HMDB0042706_HMDB10501_HMDB0042613_HMDB0048628_HMDB0044327_HMDB0054414_HMDB0042731_HMDB0044078_HMDB0048747_HMDB0048802_HMDB0044272_HMDB0005441_HMDB0042852_HMDB0044347_HMDB0050026_HMDB0050007_HMDB0049090_HMDB0048193_HMDB0048105_HMDB0047835_HMDB0053653_HMDB0047813_HMDB0047995_HMDB0048303_HMDB0042648_HMDB0045120_HMDB0042358_HMDB0048774_HMDB0050181_HMDB0005391_HMDB0048126_HMDB0042730_HMDB0050447_HMDB0044876_HMDB0049297_HMDB0048282_HMDB0048497_HMDB0050014_HMDB0042353_HMDB0047945_HMDB0044374_HMDB0049577_HMDB0050315_HMDB0010418_HMDB0042881_HMDB0042439_HMDB0052519_HMDB0050875_HMDB0047989_HMDB0042433_HMDB10482_HMDB0042619_HMDB10453_HMDB0044179_HMDB0042685_HMDB0048471_HMDB0052958_HMDB0049085_HMDB0053297_HMDB0052436_HMDB0051000_HMDB0048476_HMDB0044564_HMDB05391_HMDB0048928_HMDB0044483_HMDB0048964_HMDB0050441_HMDB0048875_HMDB0052532_HMDB0044542_HMDB0046156_HMDB0048795_HMDB0050909_HMDB0049713_HMDB0045328_HMDB0045681_HMDB0044133_HMDB0044591_HMDB0049250_HMDB0049876_HMDB0049895_HMDB0044293_HMDB0048832_HMDB0042596_HMDB0044613_HMDB0053374_HMDB0044907_HMDB0042388_HMDB0048040_HMDB0048753_HMDB0044073_HMDB0045309_HMDB0049915_HMDB0010481_HMDB0049256_HMDB0049276_HMDB0049870_HMDB0050465_HMDB0042801_HMDB10418_HMDB0044354_HMDB0045375_HMDB0049231_HMDB0054345_HMDB0042904_HMDB0049394_HMDB0048209_HMDB0042417_HMDB0044105_HMDB0048944_HMDB0050166_HMDB0042179_HMDB0047808_HMDB0044186_HMDB0049576_HMDB0048965_HMDB0042590_HMDB0049718_HMDB05441_HMDB0048010_HMDB0052430_HMDB0048650_HMDB0053682_HMDB0010453_HMDB0044565_HMDB0045266_HMDB0049401_HMDB0048148_HMDB0049561_HMDB0053266_HMDB0052887_HMDB0047968_HMDB0052947_HMDB0051016_HMDB0042532_HMDB0044451_HMDB0048200_HMDB0048120_HMDB0052539_HMDB0052894_HMDB0049414_HMDB0052450_HMDB0044881_HMDB0051538_HMDB10481_HMDB0044516_HMDB0045302_HMDB0044287_HMDB05474_HMDB0010501_HMDB0042880_HMDB0042383_HMDB0045094_HMDB0053356_HMDB0048165_HMDB0044693_HMDB0048210_HMDB0050916_HMDB0048684 LMGL03015760_LMGL03015429_LMGL03010399_LMGL03010526_LMGL03014031_LMGL03014415_LMGL03010404_LMGL03013631_LMGL03014852_LMGL03010394_LMGL03013614_LMGL03013604_LMGL03010372_LMGL03012802_LMGL03010350_LMGL03014044_LMGL03016018_LMGL03010525_LMGL03010357_LMGL03014497_LMGL03010358_LMGL03014837_LMGL03010524_LMGL03016078_LMGL03014803_LMGL03014432_LMGL03010400_LMGL03016217_LMGL03014785_LMGL03010373_LMGL03013593_LMGL03013623_LMGL03015472_LMGL03014766_LMGL03015451_LMGL03015256_LMGL03016147_LMGL03015850_LMGL03014902_LMGL03015832_LMGL03014398_LMGL03010390_LMGL03016094_LMGL03016096_LMGL03015742_LMGL03015101_LMGL03014507_LMGL03010354_LMGL03014380_LMGL03014820_LMGL03010371_LMGL03015593_LMGL03013025_LMGL03016150_LMGL03014891_LMGL03014447_LMGL03010403_LMGL03010361_LMGL03013638_LMGL03010395_LMGL03014912_LMGL03015079_LMGL03013030_LMGL03014361_LMGL03015122_LMGL03015606 QFWRCXUOTZVILC-AXAMJWTMSA-N
PC(14:1) 3.34578832 451.3064814 0 0 LMGP01070002_LMGP01070001 AAFONNYQRYRPOU-WTYVIMSDSA-N
PE(P-40:4) 2.679535509 779.5824846 C00350 HMDB0011391_HMDB0009610_HMDB09610_HMDB11391 LMGP02030061_LMGP02030085 OJCHOVMLEHFBOD-IKHSQHJKSA-N
1-O-alpha-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosane 2.368820445 686.5685552 0 0 LMFA13010003 PMKXORXRGNPVFB-DCXRTHIBSA-N
PC(33:5) 4.143585598 737.499568 0 0 LMGP01011927_LMGP01011447_LMGP01011705_LMGP01011357 WVZZVZXEZMVMLN-JLPXVHQXSA-N
Nebrosteroid M 2.285855014 446.376166 0 0 LMST01031114 JXWWITGIOCSBLV-XQDHGAOQSA-N
Enigmol 6.002254181 301.2980934 0 0 LMSP01080058_LMSP01080055 OTKJDMGTUTTYMP-ROUUACIJSA-N
PC(O-16:0) 3.315447502 481.3533654 C13903 0 LMGP01060010_LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N
PE(P-40:5) 3.637519175 777.5671019 C00350 HMDB11393_HMDB11424_HMDB09676_HMDB09611_HMDB0009612_HMDB11457_HMDB0009676_HMDB09612_HMDB0011457_HMDB0011424_HMDB0009611_HMDB0009643_HMDB11392_HMDB0011392_HMDB0011393_HMDB09643 LMGP02030086 FISVEBQJGBZOPW-USOCFQKQSA-N
Tetradecene 6.034896512 213.2455938 0 0 LMFA11000100_LMFA11000089 UBDIXSAEHLOROW-YPKPFQOOSA-N
PE(41:6) 4.396369197 805.5623087 0 0 LMGP02010792_LMGP02011148 PITVJCPCBXGCHJ-JEYZBBLHSA-N
SM(d44:2) 4.263184777 840.7090405 C00550 HMDB0013461 LMSP03010009 YXEXWUZHFGYOHJ-UOJCCMJYSA-N
TG(54:5) 4.951743041 897.7789391 C00422 HMDB0048663_HMDB0042178_HMDB0042724_HMDB0044488_HMDB0042475_HMDB0048679_HMDB0048259_HMDB0048922_HMDB0052506_HMDB0042410_HMDB0043905_HMDB0042207_HMDB0048811_HMDB0048637_HMDB0048752_HMDB0044959_HMDB0042416_HMDB0045239_HMDB05461_HMDB0050314_HMDB0051537_HMDB0049869_HMDB0049243_HMDB0042874_HMDB0050874_HMDB0049556_HMDB0044445_HMDB0045348_HMDB0042173_HMDB0042382_HMDB0045674_HMDB0047982_HMDB10479_HMDB0042438_HMDB0049555_HMDB0048810_HMDB0049775_HMDB0045323_HMDB05385_HMDB0042589_HMDB0049894_HMDB0044326_HMDB0042561_HMDB0050308_HMDB0049887_HMDB0048082_HMDB0044098_HMDB0005426_HMDB0044159_HMDB0052849_HMDB0042700_HMDB0044072_HMDB0048615_HMDB0042352_HMDB0045086_HMDB0050908_HMDB0049130_HMDB0048496_HMDB0010460_HMDB0045499_HMDB0044369_HMDB0042684_HMDB0005461_HMDB0045322_HMDB0053265_HMDB0048142_HMDB0048768_HMDB05426_HMDB0042771_HMDB0053355_HMDB0044906_HMDB0042845_HMDB0050021_HMDB0044932_HMDB0050440_HMDB0052874_HMDB0042822_HMDB0048004_HMDB0049409_HMDB0050464_HMDB0048039_HMDB0049408_HMDB0049249_HMDB0010459_HMDB10460_HMDB0045301_HMDB0044132_HMDB0049268_HMDB0043937_HMDB0044346_HMDB0042677_HMDB0044558_HMDB0049289_HMDB0048678_HMDB0052442_HMDB0044692_HMDB0049393_HMDB0048794_HMDB0045680_HMDB0044368_HMDB0010477_HMDB0045705_HMDB0045112_HMDB0048670_HMDB0050434_HMDB10477_HMDB0052518_HMDB0045974_HMDB0044687_HMDB0044585_HMDB0051530_HMDB0046450_HMDB0044178_HMDB0049084_HMDB0048470_HMDB0050161_HMDB0042642_HMDB0049275_HMDB0010479_HMDB0046105_HMDB0044259_HMDB0051419_HMDB0048621_HMDB0049150_HMDB0050457_HMDB0044537_HMDB0052429_HMDB0048032_HMDB10459_HMDB0046130_HMDB0048643_HMDB0047834_HMDB0044319_HMDB0042583_HMDB0048098_HMDB0042701_HMDB0042794_HMDB0047856_HMDB0045093_HMDB0005385_HMDB0049750_HMDB0049296_HMDB0044104_HMDB0053296_HMDB0042618_HMDB0044536_HMDB0054344_HMDB0048125_HMDB0044510_HMDB0043910_HMDB0044900_HMDB0049863_HMDB0048517_HMDB0046858_HMDB0047807_HMDB0052546_HMDB0049756_HMDB0044292_HMDB0045186_HMDB0044423_HMDB0044745_HMDB0010441_HMDB0048192_HMDB0047828_HMDB0044875_HMDB0044265_HMDB0047988_HMDB0050351_HMDB0049712 LMGL03014784_LMGL03013613_LMGL03014836_LMGL03014043_LMGL03010469_LMGL03010342_LMGL03015831_LMGL03010416_LMGL03013592_LMGL03016073_LMGL03014379_LMGL03014506_LMGL03014496_LMGL03015759_LMGL03015579_LMGL03015605_LMGL03015121_LMGL03014360_LMGL03012859_LMGL03013622_LMGL03015100_LMGL03010359_LMGL03010375_LMGL03013029_LMGL03015849_LMGL03010314_LMGL03015242_LMGL03010320_LMGL03010346_LMGL03010327_LMGL03014397_LMGL03014414_LMGL03013630_LMGL03015255_LMGL03014765_LMGL03013603_LMGL03014101_LMGL03014802_LMGL03015450_LMGL03015471_LMGL03013637_LMGL03010330_LMGL03010347_LMGL03015428_LMGL03014819_LMGL03010306_LMGL03016017_LMGL03014890_LMGL03014901_LMGL03015935_LMGL03015999_LMGL03010355_LMGL03010470_LMGL03010352_LMGL03015741_LMGL03016143_LMGL03016077_LMGL03014446_LMGL03016015_LMGL03016146_LMGL03015592_LMGL03010317_LMGL03010351_LMGL03010310_LMGL03014030_LMGL03010356_LMGL03010313_LMGL03010329_LMGL03015078_LMGL03014851_LMGL03014431_LMGL03014485 RRAQCLWYZXSZBE-XSMLMOGHSA-N
SM(d41:1) 3.980276843 800.6772093 0 HMDB0011695_HMDB11695 LMSP03010077 NBEKBSIOEMQZTN-NMIJJABPSA-O
PE(38:5) 4.245960125 765.5311497 C00350 HMDB0009292_HMDB09036_HMDB0009584_HMDB0009388_HMDB09261_HMDB09357_HMDB0009100_HMDB0009197_HMDB08944_HMDB09069_HMDB09070_HMDB0009453_HMDB09165_HMDB09005_HMDB09616_HMDB09388_HMDB08945_HMDB0009069_HMDB09389_HMDB09649_HMDB09453_HMDB09197_HMDB0009616_HMDB09292_HMDB0009165_HMDB09101_HMDB09324_HMDB0009389_HMDB0009036_HMDB09100_HMDB0009070_HMDB0008945_HMDB0009421_HMDB0009649_HMDB09421_HMDB0009101_HMDB09584_HMDB0009132_HMDB0009293_HMDB0009261_HMDB09422_HMDB08976_HMDB0009037_HMDB0009324_HMDB0009357_HMDB0009005_HMDB0008976_HMDB09037_HMDB09293_HMDB09132_HMDB0008944_HMDB0009422 LMGP02010885_LMGP02011196_LMGP02010915_LMGP02010700_LMGP02010758_LMGP02011201_LMGP02010672_LMGP02010973_LMGP02010944_LMGP02010886_LMGP02011109_LMGP02010857_LMGP02010728_LMGP02010538 IXWDETUUUCHRRC-JASSPJQVSA-N
PE(41:2) 2.720252184 813.6245677 0 0 LMGP02011008_LMGP02010790_LMGP02011088_LMGP02011058_LMGP02010896_LMGP02010820 JQIWPPNWEMLHKL-LFJRERBHSA-N
1-(hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 2.190226082 602.5276542 0 0 LMGL02070004_LMGL02070024_LMGL02070011_LMGL02070023 MEBZUNIQLRMLRU-GXJVVETESA-N
SM(d36:1) 4.629377261 730.5992583 C00550 HMDB0012089_HMDB12088_HMDB12089_HMDB0001348_HMDB01348_HMDB0012088_HMDB0062559 LMSP03010052_LMSP03010031_LMSP03010001 XYLWKHKCYHMVMA-RVPJYPCXSA-N
PC(29:1) 3.260999254 689.5000913 C00157 HMDB0007901_HMDB07901_HMDB0007933_HMDB07933 LMGP01011343_LMGP01011433_LMGP01011474_LMGP01011411_LMGP01011521_LMGP01011321_LMGP01011382_LMGP01011365_LMGP01010735 QHCPMHATQOFCBT-JUOLSMOWSA-N
SM(d36:2) 2.97231955 728.5832511 C00550 HMDB12100_HMDB0012100_HMDB12101_HMDB0012101 LMSP03010048_LMSP03010029_LMSP03010051_LMSP03010050 NELGJAUZKNHZLS-NUIAMLAYSA-N
PE(33:1) 3.365030312 703.5163028 C00350 HMDB09054_HMDB0009054_HMDB0008894_HMDB0008893_HMDB08894_HMDB08893_HMDB0009021_HMDB09021 LMGP02011226_LMGP02010485_LMGP02010396_LMGP02010458_LMGP02010638_LMGP02010414_LMGP02010842_LMGP02010438_LMGP02010795_LMGP02010769_LMGP02010521_LMGP02010567_LMGP02011266_LMGP02010543_LMGP02010624 XMJNEOHBOWKSJE-LIVOIKKVSA-N
PC(33:4) 4.519085494 739.5155972 C00157 HMDB0007943_HMDB08231_HMDB07943_HMDB0008231 LMGP01011356_LMGP01011446_LMGP01011704_LMGP01011418_LMGP01011676_LMGP01011898_LMGP01011445_LMGP01011645 GEVCEBBGQDFGAB-XCDIZZMZSA-N
VIM-II(d42:1) 14.04362361 713.7192571 0 0 LMSP0601DN05_LMSP0601FJ05_LMSP0601FM05_LMSP0601EJ05_LMSP0601GI05_LMSP0601BR05_LMSP0601EX05_LMSP0601EM05 MUCDWBGMKJZYAX-JLJZHWCHSA-N
LysoPC(18:0) 3.199731265 523.3640261 C04230 HMDB0011128_HMDB11128_HMDB10384_HMDB0010384 LMGP01050076_LMGP01050028_LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N
PS(36:1) 3.500879691 789.5526627 C02737 HMDB0112289_HMDB0112301_HMDB0112286_HMDB0010163_HMDB0112515_HMDB0012389_HMDB0112543_HMDB0112708_HMDB12389_HMDB0112736_HMDB0112388_HMDB0112279_HMDB0112287_HMDB10163 LMGP03010216_LMGP03010134_LMGP03010727_LMGP03010488_LMGP03010186_LMGP03010025_LMGP03010460_LMGP03010034_LMGP03010106_LMGP03010967_LMGP03010238_LMGP03010264_LMGP03010679_LMGP03010702_LMGP03010534_LMGP03010514 OUMZAOJFRJQBOF-ZDTPGCPQSA-N
Cer(d42:2) 3.963757247 647.6219522 C00195 HMDB0004953_HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N
LysoPC(P-16:0) 3.293066699 479.3376406 C04230 HMDB10407_HMDB0010407 LMGP01070004_LMGP01070006 HTZINLFNXLXRBC-CQLBIITFSA-N
LysoPC(16:0) 3.25495278 495.3326486 C04102_C04230 HMDB0010382_HMDB0062541_HMDB0240262_HMDB10382_HMDB0061702 LMGP01050113_LMGP01050074_LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N
PE(41:1) 3.131158691 815.6406784 0 0 LMGP02011029_LMGP02010819_LMGP02010865_LMGP02011057_LMGP02011007_LMGP02010789 ROSZLDBMLYIASL-DMKFJGBSSA-N
LysoPE(18:1) 3.305408325 465.3219611 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N
SM(d32:1) 3.016411591 674.5363826 0 HMDB0012097_HMDB12097 LMSP03010028_LMSP03010035 KYICBZWZQPCUMO-PSALXKTOSA-N
PC(31:2) 4.994570096 715.5158199 0 0 LMGP01011438_LMGP01011478_LMGP01011387_LMGP01011348_LMGP01011368_LMGP01011524_LMGP01011553_LMGP01011615 VYIZOJIGQOJWGL-HFWMYYSASA-N
SM(d40:2) 3.290125352 784.6450805 0 HMDB0011694_HMDB11694 LMSP03010071 FOULCGVQZYQEQM-DNXGLLHMSA-O
PS(38:4) 3.511202275 811.5362826 C02737 HMDB0112550_HMDB0112791_HMDB0112659_HMDB0112472_HMDB0012383_HMDB0112549_HMDB0012393_HMDB12383_HMDB0112600_HMDB0112396_HMDB0012423_HMDB0010165_HMDB12393_HMDB12423_HMDB0112497_HMDB10165_HMDB12433_HMDB0112352_HMDB0112599_HMDB0112522_HMDB0112414_HMDB0112431_HMDB0112395_HMDB0112575_HMDB0112455_HMDB0012433_HMDB0112622 LMGP03010630_LMGP03010358_LMGP03010039_LMGP03010543_LMGP03010335_LMGP03010444_LMGP03010386_LMGP03010601_LMGP03010793_LMGP03010571_LMGP03010414_LMGP03010965_LMGP03010542_LMGP03010949 QREHMAHNWVVNGX-LTOHLDJJSA-N
PC(32:2) 3.552374153 729.5315926 C00157 HMDB0007905_HMDB08130_HMDB0008002_HMDB08002_HMDB07905_HMDB0007874_HMDB07906_HMDB0008098_HMDB0007906_HMDB0008065_HMDB08065_HMDB0008130_HMDB07874_HMDB08098 LMGP01010496_LMGP01011555_LMGP01010494_LMGP01011616_LMGP01011330_LMGP01011597_LMGP01011835_LMGP01011390_LMGP01010682_LMGP01011526_LMGP01010684_LMGP01011414_LMGP01011440 IABPRJCFINAMLD-JSHIBXJCSA-N
PC(35:1) 5.515832608 773.5937214 C00157 HMDB0008297_HMDB08297_HMDB07945_HMDB0007945 LMGP01010711_LMGP01011450_LMGP01011955_LMGP01011486_LMGP01011531_LMGP01011809_LMGP01011359_LMGP01011467_LMGP01011762_LMGP01011734_LMGP01011403_LMGP01011600_LMGP01011789_LMGP01011421_LMGP01012005_LMGP01011586 APGJPFHCNZZTPN-XTSQRIEGSA-N
2-Aminoheptanoate 9.91495408 145.1103369 0 HMDB0094649 LMFA01100015_LMFA01100013_LMFA01100014 RDFMDVXONNIGBC-UHFFFAOYSA-N
PE(P-38:4) 2.770051475 751.5522692 C00350 HMDB0009348_HMDB09380_HMDB09348_HMDB0011449_HMDB0009380_HMDB09347_HMDB09412_HMDB11449_HMDB0009445_HMDB0009381_HMDB11417_HMDB11416_HMDB09381_HMDB0011417_HMDB0009412_HMDB09609_HMDB0009609_HMDB11386_HMDB0011386_HMDB0009347_HMDB09445_HMDB0011416 0 RPUWJMQATPICRU-OBYIALEPSA-N
PE(O-38:5) 3.491375368 751.5521729 C00350 HMDB0011358_HMDB0005779_HMDB11358_HMDB05779 LMGP02030033_LMGP02030078_LMGP02020008_LMGP02020006_LMGP02030003_LMGP02020007 DHHREGPDDQTYPB-UNRGBGOYSA-N
PE(P-36:1) 3.614783325 729.5674268 C00350 HMDB11375_HMDB0011374_HMDB0011375_HMDB11406_HMDB09017_HMDB09049_HMDB11439_HMDB0009082_HMDB0011348_HMDB0009279_HMDB0009049_HMDB0009017_HMDB09279_HMDB0009018_HMDB0011439_HMDB11348_HMDB09018_HMDB0011406_HMDB09082_HMDB11374 LMGP02030004_LMGP02030069_LMGP02030025 XJRBLUARQNXNQS-CSASKLPHSA-N
PC(33:3) 3.910226682 741.5318706 C00157 HMDB08198_HMDB0008165_HMDB07941_HMDB0008198_HMDB07942_HMDB0007942_HMDB0007941_HMDB08165 LMGP01011867_LMGP01011644_LMGP01011355_LMGP01011416_LMGP01011619_LMGP01011675_LMGP01011558_LMGP01011444_LMGP01011417_LMGP01011482 XECLFWWDBRCRPK-XRHIYUNWSA-N
Termitomycesphin A 7.668271736 760.58145 0 0 LMSP01080015 OJWZQESYKTYPLG-DSZHNLTPSA-N
PE(36:1) 4.979231881 745.5627549 C00350 HMDB0010568_HMDB09514_HMDB0008842_HMDB0008993_HMDB09221_HMDB0114041_HMDB0008933_HMDB09482_HMDB08874_HMDB0009253_HMDB09024_HMDB09057_HMDB0009482_HMDB08992_HMDB09253_HMDB08965_HMDB0009221_HMDB0009024_HMDB0008965_HMDB10568_HMDB0009057_HMDB0008992_HMDB08933_HMDB0008874_HMDB08993_HMDB0009514_HMDB08842 LMGP02010322_LMGP02010529_LMGP02010312_LMGP02010847_LMGP02010301_LMGP02010499_LMGP02010801_LMGP02011016_LMGP02010577_LMGP02010551_LMGP02010330_LMGP02011042_LMGP02010419_LMGP02010993_LMGP02010773_LMGP02010447_LMGP02010050_LMGP02010036_LMGP02010827 RETPVUGMYRRYPF-SGFDTVKUSA-N
PC(35:5) 3.533450745 765.5311402 C00157 HMDB07951_HMDB0008494_HMDB08494_HMDB0007951 LMGP01011536_LMGP01011930_LMGP01011681_LMGP01011454_LMGP01011650_LMGP01011902_LMGP01011709_LMGP01011425_LMGP01011565_LMGP01011564 LSYAJRTVZQKSRW-BPFCGSCHSA-N
PE(37:3) 4.182388088 755.5470067 0 0 LMGP02010778_LMGP02010880_LMGP02010696_LMGP02010777_LMGP02010581_LMGP02010851_LMGP02010910_LMGP02010806_LMGP02011076_LMGP02010668_LMGP02010724_LMGP02010554_LMGP02010502_LMGP02010610 BLEQHPSOMLVRII-FBXROBATSA-N
SM(d40:1) 3.818947104 786.66111 C00550 HMDB0012092_HMDB12092_HMDB0012103_HMDB12103 LMSP03010006_LMSP03010073 ZMVICCPXQQIKAC-TWKUQIQBSA-N
PE(41:5) 4.180984128 807.5778078 0 0 LMGP02010822_LMGP02011120_LMGP02011011_LMGP02010986 FAJWNIXXCUMDAS-JWXPWAJASA-N
PE(36:4) 3.557947828 739.515624 C00350 HMDB0009580_HMDB0009124_HMDB09580_HMDB0009320_HMDB0009385_HMDB09158_HMDB0009158_HMDB09157_HMDB09124_HMDB09029_HMDB08937_HMDB08844_HMDB09028_HMDB09093_HMDB08938_HMDB09320_HMDB09189_HMDB0009157_HMDB09385_HMDB09353_HMDB0008938_HMDB0009028_HMDB0009061_HMDB09125_HMDB0009125_HMDB0009062_HMDB0009418_HMDB0008968_HMDB0009353_HMDB0009189_HMDB0009029_HMDB09062_HMDB0008844_HMDB09061_HMDB0008997_HMDB0009093_HMDB09418_HMDB0008937_HMDB08997_HMDB08968 LMGP02010749_LMGP02010691_LMGP02010096_LMGP02011174_LMGP02010643_LMGP02011203_LMGP02011190_LMGP02010421_LMGP02010532_LMGP02011104_LMGP02010111_LMGP02011197_LMGP02010909_LMGP02010112 AYZAKYXVCRFKJG-HTCLYNKVSA-N
PE(38:2) 3.543961916 771.5780508 C00350 HMDB0008942_HMDB0008882_HMDB0009225_HMDB09518_HMDB0009097_HMDB09065_HMDB10564_HMDB09746_HMDB0009746_HMDB08974_HMDB0009256_HMDB09225_HMDB09550_HMDB0008974_HMDB0009550_HMDB0009288_HMDB0009000_HMDB09257_HMDB0009032_HMDB09256_HMDB08882_HMDB0009065_HMDB09032_HMDB0010564_HMDB0009518_HMDB08942_HMDB09288_HMDB09097_HMDB09000_HMDB0009257 LMGP02010122_LMGP02010126_LMGP02010811_LMGP02010882_LMGP02010669_LMGP02011047_LMGP02010513_LMGP02010853_LMGP02010125_LMGP02010998_LMGP02011077_LMGP02010329_LMGP02010124_LMGP02010536_LMGP02010615_LMGP02010326 UKRAYYYOKQQQKZ-GMUXBFKVSA-N
PE(41:4) 4.095543634 809.5936405 0 0 LMGP02010791_LMGP02011119_LMGP02011010_LMGP02010956 VITOSVGJMSZUDA-WRIQGYDKSA-N
tridecadienoic acid 3.159884697 227.1884929 0 0 LMFA01030245_LMFA01030244 PTYZGNZCLHAQEB-BNFZFUHLSA-N
PE(35:1) 4.458331907 731.5469436 C00350 HMDB09252_HMDB0113140_HMDB10569_HMDB0009252_HMDB0008900_HMDB08900_HMDB0010569 LMGP02010527_LMGP02010771_LMGP02010845_LMGP02011265_LMGP02010626_LMGP02010991_LMGP02010640_LMGP02011041_LMGP02011211_LMGP02010509_LMGP02010339_LMGP02010446_LMGP02010464_LMGP02010340_LMGP02010571_LMGP02010826_LMGP02010799_LMGP02010402_LMGP02010493 ONPGMNQDNUEGRF-YXWIYCFASA-N
PE(34:2) 2.947593021 715.5157241 C00350 HMDB09283_HMDB08867_HMDB09251_HMDB0009023_HMDB0009283_HMDB0008867_HMDB09056_HMDB0008960_HMDB09088_HMDB0009088_HMDB0008959_HMDB08959_HMDB0009056_HMDB08960_HMDB0008835_HMDB0009251_HMDB0008928_HMDB09023_HMDB08928_HMDB08835 LMGP02010416_LMGP02011198_LMGP02010492_LMGP02010545_LMGP02010873_LMGP02011209_LMGP02010844_LMGP02010379_LMGP02010798_LMGP02011269_LMGP02011220_LMGP02010441_LMGP02011194_LMGP02010599_LMGP02011071_LMGP02010042 SPKIMNVTCJNMOI-RLSIPVDZSA-N
Citicoline 11.39409917 488.107431 C00307 HMDB01413_HMDB0001413 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N
SM(d42:1) 4.309542391 814.6925882 0 HMDB11697_HMDB0011697 LMSP03010008 QEDPUVGSSDPBMD-XTAIVQBESA-O
PE(39:4) 3.422449978 781.5623321 0 0 LMGP02010815_LMGP02010763_LMGP02010618_LMGP02010785_LMGP02011110_LMGP02010949_LMGP02010560_LMGP02010920_LMGP02011081_LMGP02011003 AXIBOTRCHXDYPU-DSXPIDCCSA-N
PE(38:1) 2.712945822 773.59356 C00350 HMDB0009224_HMDB0008973_HMDB08881_HMDB0008881_HMDB0008941_HMDB0009713_HMDB0008849_HMDB08941_HMDB08849_HMDB09713_HMDB0009255_HMDB0009223_HMDB0009485_HMDB0009745_HMDB0009517_HMDB09224_HMDB0009031_HMDB08999_HMDB09031_HMDB0009064_HMDB08973_HMDB09745_HMDB09517_HMDB09064_HMDB09255_HMDB09485_HMDB0008999_HMDB09223 LMGP02010137_LMGP02010585_LMGP02010141_LMGP02010512_LMGP02010135_LMGP02010143_LMGP02010138_LMGP02010139_LMGP02010810_LMGP02010535_LMGP02010852_LMGP02010136_LMGP02011046_LMGP02011020_LMGP02010997_LMGP02010780 UJDHYDGXZXDWNT-AFHWQMSISA-N
PE(39:1) 5.093956547 787.6086655 C00350 HMDB0008915_HMDB08915_HMDB0009747_HMDB09747 LMGP02010812_LMGP02010834_LMGP02010858_LMGP02010586_LMGP02010558_LMGP02011022_LMGP02011048_LMGP02010782_LMGP02010999_LMGP02010649 BKEXQZFCWMPQBK-IVWGLPAOSA-N
SM(d42:2) 3.793292342 812.6770293 C00550 HMDB12107_HMDB0012107 LMSP03010007_LMSP03010081 DACOGJMBYLZYDH-GXJPFUDISA-N
PE(37:2) 4.444564443 757.5625036 C00350 HMDB0008909_HMDB09549_HMDB10565_HMDB0010565_HMDB0009549_HMDB08909 LMGP02010879_LMGP02010580_LMGP02010776_LMGP02010331_LMGP02010471_LMGP02010501_LMGP02010850_LMGP02010609_LMGP02010805_LMGP02011075_LMGP02010333_LMGP02010338_LMGP02010667_LMGP02010553_LMGP02011045_LMGP02010830_LMGP02010646 KXVQBSORIXQSRP-UQZFHPPLSA-N
Glycerophosphocholine 10.64693671 257.102793 C00670 HMDB0000086_HMDB00086 0 SUHOQUVVVLNYQR-QMMMGPOBSA-N
Folic acid 12.74271581 441.1398593 C00504 HMDB00121_HMDB0000121 0 OVBPIULPVIDEAO-LBPRGKRZSA-N
"threo-2-Amino-3,4-dihydroxybutanoic acid" 10.48373744 135.0529784 C06056 HMDB0029389 LMFA01050439 JBNUARFQOCGDRK-UHFFFAOYSA-N
FAD 8.71750824 785.1573287 C00016 HMDB0001248_HMDB01248 0 VWWQXMAJTJZDQX-UYBVJOGSSA-N
4-Pyridoxolactone 6.056088914 165.0426278 C00971 HMDB0003454_HMDB03454 0 HHPDVQLBYQFYFA-UHFFFAOYSA-N
Iminoglycine 11.58046082 73.01642852 C15809 0 0 TVMUHOAONWHJBV-UHFFFAOYSA-N
Coproporphyrin I 5.979187972 654.2694359 C05769 HMDB0000643_HMDB00643 0 VORBHEGMEBOMMB-UHFFFAOYSA-N
9-mercaptodethiobiotin 6.899824982 246.1038669 0 0 0 ZARFDBYKHCOTRH-UHFFFAOYSA-N
Pyridoxine 5'-phosphate 10.68421494 249.0402245 C00627 HMDB01319_HMDB0001319 0 WHOMFKWHIQZTHY-UHFFFAOYSA-N
Biotin 7.00908165 244.0882057 C00120 HMDB0000030_HMDB00030 0 YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Riboflavin 6.497351685 376.138347 C00255 HMDB00244_HMDB0000244 0 AUNGANRZJHBGPY-SCRDCRAPSA-N
Thiamine monophosphate 10.47836161 344.0708056 C01081 HMDB02666_HMDB0002666 0 HZSAJDVWZRBGIF-UHFFFAOYSA-N
Pantothenic acid 6.948074606 219.1106862 C00864 HMDB00210_HMDB0000210 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N
Nicotinic acid 6.333904817 123.0320266 C00253 HMDB0001488_HMDB01488 0 PVNIIMVLHYAWGP-UHFFFAOYSA-N
Pyridoxal 6.429313236 167.0582793 C00250 HMDB0001545_HMDB01545 0 RADKZDMFGJYCBB-UHFFFAOYSA-N
Pyridoxine 6.377220111 169.0739551 C00314 HMDB0000239_HMDB00239 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N
4-Methylaminobutyrate 8.008695857 117.0789795 C15987 0 0 AOKCDAVWJLOAHG-UHFFFAOYSA-N
"6,7-Dimethyl-8-(1-D-ribityl)lumazine" 10.06539322 326.1227315 C04332 HMDB03826_HMDB0003826 0 SXDXRJZUAJBNFL-UHFFFAOYSA-N
Niacinamide 6.031270154 122.0480181 C00153 HMDB01406_HMDB0001406 0 DFPAKSUCGFBDDF-UHFFFAOYSA-N
Guanosine monophosphate 12.64303657 363.0581405 C00144 HMDB0001397_HMDB01397 0 RQFCJASXJCIDSX-UUOKFMHZSA-N
Guanosine diphosphate 13.70539754 443.0244357 C00035 HMDB0001201_HMDB01201 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N
CDP 12.18933345 403.0182789 C00112 HMDB0001546_HMDB01546 0 ZWIADYZPOWUWEW-XVFCMESISA-N
Guanosine 9.734487457 283.0916949 C00387 HMDB0000133_HMDB00133 0 NYHBQMYGNKIUIF-UUOKFMHZSA-N
Deoxyadenosine 6.295256233 251.1018342 C00559 HMDB00101_HMDB0000101 0 OLXZPDWKRNYJJZ-RRKCRQDMSA-N
Cyclic AMP 7.504064178 329.0525955 C00575 HMDB0000058_HMDB00058 0 IVOMOUWHDPKRLL-KQYNXXCUSA-N
dADP 10.85889257 411.0346284 C00206 HMDB0001508_HMDB01508 0 DAEAPNUQQAICNR-GFCOJPQKSA-N
Cytidine 9.170806352 243.0855462 C02961_C00475 HMDB0000089_HMDB00089 0 UHDGCWIWMRVCDJ-XVFCMESISA-N
Cytosine 9.143781959 111.0432205 C00380 HMDB00630_HMDB0000630 0 OPTASPLRGRRNAP-UHFFFAOYSA-N
Uridine 5'-diphosphate 12.40746668 404.0022333 C00015 HMDB0000295_HMDB00295 0 XCCTYIAWTASOJW-XVFCMESISA-N
Deoxycytidine 7.862126643 227.0905416 C00881 HMDB00014_HMDB0000014 0 CKTSBUTUHBMZGZ-SHYZEUOFSA-N
Adenosine 6.90025692 267.096815 C00212 HMDB00050_HMDB0000050 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N
Cytidine monophosphate 12.18928752 323.0518998 C00055 HMDB00095_HMDB0000095 0 IERHLVCPSMICTF-XVFCMESISA-N
Deoxyadenosine monophosphate 9.748189138 331.0682661 C00360 HMDB0000905_HMDB00905 0 KHWCHTKSEGGWEX-RRKCRQDMSA-N
Dihydrothymine 11.09292912 128.0585929 C00906 HMDB00079_HMDB0000079 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N
Guanine 9.632012473 151.0494601 C00242 HMDB0000132_HMDB00132 0 UYTPUPDQBNUYGX-UHFFFAOYSA-N
dCMP 11.43022698 307.0569142 C00239 HMDB0001202_HMDB01202 0 NCMVOABPESMRCP-SHYZEUOFSA-N
Adenosine monophosphate 10.46285794 347.063138 D06299_C00020 HMDB0000045_HMDB00045 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N
Hypoxanthine 7.958507623 136.0385535 C00262 HMDB00157_HMDB0000157 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N
Ala/Leu/Asp/Pro 8.439082305 414.211693 0 0 0 YYIBIIQGNPPXKP-CYDGBPFRSA-N
Asp/His/His/Gln/Ser 8.098194122 311.1229399 0 0 0 UIIZBQYJSRJMHQ-WOYTXXSLSA-N
Ile/Gly/Met 8.666999956 319.156742 0 0 0 LWWILHPVAKKLQS-QXEWZRGKSA-N
Leu/Gly/Pro 7.597699189 285.1688957 C01833 0 0 YFBBUHJJUXXZOF-UWVGGRQHSA-N
Leu/Pro/Ser 6.804817619 315.1793603 0 0 0 CHJKEDSZNSONPS-DCAQKATOSA-N
Phe/Gly/Arg/Arg/Trp 6.120924338 720.3810405 0 0 0 GLCOAHGCQFFCEQ-MNUOIFNESA-N
Pro/Asn/Ala 9.677959846 300.1434243 #N/A #N/A #N/A #N/A
Glu/Pro/Val 9.739578683 343.174314 0 0 0 NNQDRRUXFJYCCJ-NHCYSSNCSA-N
Ala/Lys/Gln/Thr/Tyr 6.055542344 609.311578 0 0 0 DWRATQFIJDFBJH-KBPMJDGFSA-N
Ala/Ala/Glu/Ile/Gln 10.54100952 265.1350714 0 0 0 ZRTQZWHRBSHIKJ-NCBDHNCWSA-N
Ala/Leu/Gly/Pro 6.080609494 356.2060739 0 0 0 ZXUSTXSSVBOREC-SRVKXCTJSA-N
Ala/Cys/His/Lys/Ser 9.023619275 544.2419268 0 0 0 HORIMPTWBAITLE-YDMUCJKGSA-N
His/Phe 6.186617964 302.1378357 #N/A #N/A #N/A #N/A
Arg/Trp/Gln/Arg 15.96776858 644.3514048 0 0 0 MKXCKKXWQCXMSV-VMXMFDLUSA-N
Pro/Ala/Asp 11.22245708 301.1274067 #N/A #N/A #N/A #N/A
Phe/Thr/Pro 6.022234417 363.179527 0 0 0 SHUFSZDAIPLZLF-UNQGMJICSA-N
Val/Asp/Asp 12.24581197 347.1329098 0 0 0 HZYOWMGWKKRMBZ-BYULHYEWSA-N
Asn/Glu/Ile/Ser 7.208216627 461.2123622 0 0 0 LTMQSGCNWUNYMM-VITBEWHZSA-N
Pro/Ala/Glu 11.04969207 315.143109 #N/A #N/A #N/A #N/A
Ala/Lys/Asn/Arg/Ser 10.08738505 287.1592565 0 0 0 VUOHIEUEEQTSAE-YTFOTSKYSA-N
Glu/Ala/Gln/Pro 6.859609061 443.2016466 0 0 0 QCIMTMYSZUTFSF-BJDJZHNGSA-N
Val/Pro/His 7.291837843 351.1907231 0 0 0 VSCIANXXVZOYOC-AVGNSLFASA-N
Ala/Lys/Ala/Gln 10.82301673 416.2384687 0 0 0 SDRUAPOMLSJICX-BJDJZHNGSA-N
Lys/Asp/Pro 10.95596064 358.1853433 0 0 0 YEIYAQQKADPIBJ-DCAQKATOSA-N
Ile/Phe/Thr/Pro 15.97139088 476.2637212 0 0 0 XGPNARQELVNWIP-ZNRYJCSXSA-N
Ala/Asp/Met/Pro/Val 7.926084665 531.2365927 0 0 0 PNIOOMXYEYFUGL-BWJWTDLKSA-N
Ala/Asn/Ser/Tyr/Tyr 7.769312936 616.2497296 0 0 0 VIUYRKISFRDZFJ-SDTQGNRXSA-N
Thr/Pro/Glu/Glu 11.96241372 474.1964068 #N/A #N/A #N/A #N/A
Asp/His/His/Lys/Met 10.70372628 666.2898324 0 0 0 GGJZREAIZHMOLW-SXYSDOLCSA-N
Gly/Pro/Arg 11.57145979 328.1859048 0 0 0 JYPCXBJRLBHWME-IUCAKERBSA-N
Pro/Glu/Asn 11.77368173 358.1489855 #N/A #N/A #N/A #N/A
Lys/Trp/Val/Gly 11.07299059 526.2310446 0 0 0 CWTJTGJHMQJAHE-CUWPLCDZSA-N
Glu/Glu/Gln/Ile 10.22568193 517.2386713 0 0 0 MKSNKYILJXWWPA-SMXCXOSKSA-N
Met/Met/Met/Pro 9.554461568 508.1842412 0 0 0 GJOMABPOLSXJEN-VGWMRTNUSA-N
Glu/Ile/Gln/Gln 10.8918205 516.2546083 0 0 0 XLZKDCRHTMYRQD-SMXCXOSKSA-N
Gln/Gly/Pro/Pro 8.788093983 397.1961516 0 0 0 KINOYWIVKIZBBD-SRVKXCTJSA-N
Ala/Asp/Pro/His 10.72203341 438.1864817 0 0 0 GXXMNASLBDDYNC-BQUFFADESA-N
Ala/Glu/Asn/Ile 9.096878792 445.2174554 0 0 0 SUHCKNOJKZGVMY-VITBEWHZSA-N
Pro/Glu/Asn/Phe 9.554847209 505.2175052 #N/A #N/A #N/A #N/A
Asp/Pro/Val/Asn 9.675903135 443.2016871 #N/A #N/A #N/A #N/A
Glu/Glu/Met/Ser 9.645360496 494.1685413 0 0 0 OZHRDTBGAOPMAG-BJDJZHNGSA-N
Ile/Met/Ser/Thr/Tyr 6.755378677 613.2785429 0 0 0 FKXFEWNMBDYFOW-OATPUUIRSA-N
His/Ile/Met/Met/Thr 10.27852876 631.2817878 0 0 0 VXCKESYYBZPWRR-MAWUUKHOSA-N
Lys/Gly 12.36252118 203.1269363 0 HMDB0028951 0 HGNRJCINZYHNOU-UHFFFAOYSA-N
Asn/Leu/Thr/Pro 7.350237898 443.2381718 0 0 0 XHLIOPMXOGUUEX-MCZMQQNQSA-N
Glu/Glu/Glu/Lys/Trp 9.182045307 719.3128869 0 0 0 QGGGWUHGXFWYMM-DUSBTPNUSA-N
Ala/Asp/Gln/Pro 10.80508044 429.1860872 0 0 0 VZNHVOQTIZTBCX-NAKRPEOUSA-N
Glu/Glu/Phe/Phe/Arg 7.272347132 726.3337909 0 0 0 PFWRAGYUAPUKRR-LROMGURASA-N
Ala/Cys/His/His/Lys 8.734039307 594.268888 0 0 0 RKZZGQDBVRDBSL-CTXVOCDESA-N
Ala/Met/Met/His 11.12927833 488.1884776 0 0 0 XAXPDXPAMIIWCB-MXAVVETBSA-N
Asn/Asn/Ser/Tyr 10.79407432 496.1921306 0 0 0 CWSGBGOWTVGNAW-XUXIUFHCSA-N
Met/Met/Thr 11.0360001 381.1385076 0 0 0 ILKCLLLOGPDNIP-RCWTZXSCSA-N
Ala/Pro/Pro 8.907711479 283.1526784 0 0 0 OLVCTPPSXNRGKV-GUBZILKMSA-N
Cys/Lys/Arg/Thr/Trp 8.596806296 692.3417283 0 0 0 XGDGPGASYABKHQ-BFAVONBSSA-N
Glu/Gln 8.658978734 275.1116564 0 HMDB0028817 0 MGHKSHCBDXNTHX-WDSKDSINSA-N
Lys/Gly/His 11.76097865 340.185924 0 0 0 UETQMSASAVBGJY-QWRGUYRKSA-N
Ile/Pro/Ser 10.04998631 315.1792155 0 0 0 CAHCWMVNBZJVAW-NAKRPEOUSA-N
Cys/Cys/Cys/Asp/Gly 10.5808375 516.1137913 0 0 0 FAYGCGMOWASATR-JBDRJPRFSA-N
Trp/Gly 6.834583306 261.1113863 0 HMDB0029083 0 UYKREHOKELZSPB-UHFFFAOYSA-N
Glu/Ile/Ile/Gln/Trp 6.013292496 687.359599 0 0 0 GZGCWBDSWVPCMO-JVGVWWPQSA-N
Arg/Tyr 10.60330124 337.1750876 0 HMDB0028721 0 XTWSWDJMIKUJDQ-UHFFFAOYSA-N
Val/Leu/Gly/Ala 8.670125695 358.2216548 #N/A #N/A #N/A #N/A
Gln/Gln/Gln/Gln 11.26466823 530.2443186 0 0 0 GAXOUPLOYSEUJZ-BJDJZHNGSA-N
Asp/Phe/Phe/Pro/Pro 8.643725771 621.2794997 0 0 0 SPUDFCOQNLOROL-LROMGURASA-N
Glu/His 8.270419728 284.112155 0 HMDB0028821 0 HKTRDWYCAUTRRL-YUMQZZPRSA-N
His/His/Lys/Met/Val 7.962422689 650.3312535 0 0 0 PHWKLBJCXAHURH-VUBDRERZSA-N
Cys/Phe/Pro/Arg/Arg 8.031477263 677.3422244 0 0 0 KGWUPRFCOWRYDF-YFNVTMOMSA-N
Glu/Gly 12.40587367 204.0746592 0 HMDB0028819 0 LSPKYLAFTPBWIL-BYPYZUCNSA-N
Asn/Glu/Ile/Tyr 6.676976045 537.2438536 0 0 0 GXQNFMIFIFVCLT-DTDKCHBMSA-N
Lys/Asn 12.16320287 260.1483104 0 HMDB0028946 0 JPNRPAJITHRXRH-UHFFFAOYSA-N
Ile/Met/Ser/Tyr 7.018995845 512.2306354 0 0 0 BUGBBGFOGDEGJY-CTXVOCDESA-N
Asp/Asp/Gln/Pro 12.19610331 473.1759547 0 0 0 HXZYKLHCSDRRTA-NAKRPEOUSA-N
His/Ile/Met/Met/Trp 15.97553075 358.1569959 0 0 0 IWLNABGFBVHKEW-DTVOPIGCSA-N
Glu/Glu/Pro/Pro 11.88496668 470.2014706 0 0 0 OETTZTUYGHJKHV-XUXIUFHCSA-N
Ala/Asn/Ser 12.53310008 290.1226798 0 0 0 FXKNPWNXPQZLES-ZLUOBGJFSA-N
Asn/Leu/Lys/Trp 17.03486674 559.3114631 0 0 0 CTTFVVRVCALHKG-QESAQDPVSA-N
Glu/Glu/Glu/Ile/Met 8.868049056 649.2629163 0 0 0 MSNBAXDLKWUYFK-CGROFBNBSA-N
Asp/Cys/Cys/Ser 12.64102628 426.0879488 0 0 0 OWWSLTOQAYKQJE-XAMCCFCMSA-N
Glu/Pro/Glu 12.69007665 373.1486109 #N/A #N/A #N/A #N/A
Ala/Trp/Pro/Pro 6.919017461 469.232545 0 0 0 VBAMNLPGEIZXHE-DSYPUSFNSA-N
Phe/Gly/His 6.472718037 359.159183 0 0 0 XEXSSIBQYNKFBX-KBPBESRZSA-N
Ala/Asp/Phe/Pro/Trp 7.34178922 317.1376833 0 0 0 NUVGRQAZGUECID-UXXDJHJKSA-N
Asp/Thr/Cys/Cys 12.417915 440.1036598 0 0 0 YXNAGDAGXZIREM-FVAYPZGXSA-N
Ala/Arg 12.01889582 245.1489363 0 HMDB0028681 0 SITWEMZOJNKJCH-UHFFFAOYSA-N
Ala/Lys/Ala/Ala 10.35515885 359.2169089 0 0 0 JBVOAPNOBCMBBQ-NAKRPEOUSA-N
Glu/Ile/Lys/Pro/Arg 13.06376836 320.6930265 0 0 0 VMJPZPRQYCDHCK-HVYFOGIKSA-N
Asn/Val/Asp/Gln 10.39062973 158.0692089 0 0 0 LTTOTIGXIQMYMK-QSDJMHMYSA-N
Asn/Leu/Gly/Pro 7.519184163 399.2116326 0 0 0 NAUSXYOJPOGBGK-SRVKXCTJSA-N
Cys/Phe/Trp/Trp/Trp 19.31763522 826.3266764 0 0 0 WKRJSUHGRSGGBQ-FUVHMUAOSA-N
Cys/Lys/Pro/Pro 6.515683305 460.246996 0 0 0 AHXPYIXGEGQMMK-AJNGGQMLSA-N
Ala/Glu/Lys/Pro/Pro 6.860621054 540.2911293 0 0 0 USOIIAIYJSOJLA-ATIWLJMLSA-N
Asn/Glu/Ile/Val 7.355605748 473.2488336 0 0 0 ZSRUWMHWTAPUPS-IKUJJKIKSA-N
Asn/Leu/Met/Ser 9.508206635 463.2102409 0 0 0 CELMGKCCPOGVEY-CYDGBPFRSA-N
Ala/Gln/Gln/Ser 11.00172859 432.1968405 0 0 0 WRUBXJXBIXXJQY-XKNYDFJKSA-N
Val/Pro/Pro 7.483302485 311.1845567 0 0 0 DOFAQXCYFQKSHT-SRVKXCTJSA-N
Asp/Ile/Lys/Lys/Ser 10.28871918 589.3437299 0 0 0 ZTWJOIJOSFBBNJ-CPVUPJMFSA-N
Pro/Trp/Thr 6.720509186 402.1904207 #N/A #N/A #N/A #N/A
Ala/Leu/Met/Ser/Thr 7.524585902 553.2784287 0 0 0 DXOOVMHSHRFVEZ-KARBZBNUSA-N
Thr/Lys 11.65886083 247.1531843 #N/A #N/A #N/A #N/A
Cys/Cys/Asp/Asp/Thr 13.00087775 555.130662 0 0 0 VWDKLKGGAFIWSQ-ZJCIEABUSA-N
Ala/Leu/Val/Ser 8.857659149 388.2323712 0 0 0 OMFMCIVBKCEMAK-CYDGBPFRSA-N
Cys/Cys/Asp/Gly/Ser 12.87950999 483.1095791 0 0 0 HDEIBNWDJUFGMV-JBDRJPRFSA-N
His/Val/Asp/Asp 11.63827413 484.1920352 #N/A #N/A #N/A #N/A
Cys/Thr/Thr/Thr 9.608561656 424.162906 0 0 0 AJGYPIBBAPIZFS-ZTBJAHKGSA-N
Asp/Pro/Pro 10.49757838 327.1430307 0 0 0 BKOIIURTQAJHAT-GUBZILKMSA-N
Pro/Val/Asn 7.824640884 328.1747544 #N/A #N/A #N/A #N/A
Ile/Gly/Phe 6.850310872 335.1845283 0 0 0 ODPKZZLRDNXTJZ-WHOFXGATSA-N
Tyr/His 7.924462741 318.1328183 0 HMDB0029107 0 ZQOOYCZQENFIMC-UHFFFAOYSA-N
Thr/His 9.138634135 256.1171855 0 HMDB0029063 0 WXVIGTAUZBUDPZ-UHFFFAOYSA-N
Trp/Val 6.589578802 320.1848241 0 HMDB0029096 0 LWFWZRANSFAJDR-UHFFFAOYSA-N
His/Val/Asp 7.324238332 369.1649622 #N/A #N/A #N/A #N/A
Val/Gly/Pro 7.067443654 271.1532514 0 0 0 YTPLVNUZZOBFFC-WPRPVWTQSA-N
Trp/Gly/Ser 6.62151914 365.1700026 0 0 0 NXQAOORHSYJRGH-AAEUAGOBSA-N
Ala/Glu 11.55310834 218.0902322 0 HMDB0028686 0 VYZAGTDAHUIRQA-UHFFFAOYSA-N
Thr/Gly 9.797045898 176.0796899 0 HMDB0029061 0 BIYXEUAFGLTAEM-UHFFFAOYSA-N
Ala/Thr/Ala/Ser 10.84383509 348.1645014 0 0 0 AAVNFMNYTSGOCG-PQFOHKHZSA-N
Ile/Ala/Gly 10.3927738 259.1532085 0 0 0 AQCUAZTZSPQJFF-ZKWXMUAHSA-N
Met/Phe/Asp 9.346930796 428.1734153 0 0 0 IILAGWCGKJSBGB-IHRRRGAJSA-N
Lys/Met/Met/Val/Tyr 7.452425842 670.3178064 0 0 0 SJFGJSPBIKUUFQ-KEOOTSPTSA-N
Ile/Gly/Pro 6.51727697 285.1689335 0 0 0 GQKSJYINYYWPMR-QXEWZRGKSA-N
Cys/Asp/Asp/Met/Arg 9.929800924 638.2154343 0 0 0 NNHYJQPWXNQNKH-PEDHHIEDSA-N
Ala/Ile/Ala/Ile 7.113690847 386.2530336 0 0 0 XFTCXIICOUZELX-LHEWDLALSA-N
Thr/Gln 9.538781586 247.1168956 0 HMDB0029059 0 BWUHENPAEMNGQJ-UHFFFAOYSA-N
Arg/Thr/Asp/Ser 12.63506755 477.2184699 0 0 0 AREVRZNTAUOBIM-CUAHWVMCSA-N
Cys/Cys/Asp/His/His 19.39881931 613.1743596 0 0 0 NPMGUNQGLFZPEN-QXKUPLGCSA-N
Ala/Asp/Ser 11.83059998 291.1067149 0 0 0 BUDNAJYVCUHLSV-ZLUOBGJFSA-N
Ala/Asn/Pro/Pro 6.056464996 397.1961786 0 0 0 VCZXXTYRCBKDHO-BJDJZHNGSA-N
Ala/Ala/Glu/Arg/Tyr 6.240109126 608.2922828 0 0 0 QZTYAONHKFVYCY-ZENYQMPMSA-N
Thr/Pro/Thr 8.701470744 317.1585182 #N/A #N/A #N/A #N/A
Cys/His/Lys/Asn/Pro 7.00138087 597.2683586 0 0 0 HNONLJIFNWBNRQ-ATIWLJMLSA-N
Ala/Glu/Met/Pro/Thr 6.270088348 547.2315273 0 0 0 OOTANMMRAGPFPT-ODIPTECFSA-N
Asp/Asp/His/Asn/Asn 10.07530838 613.2088859 0 0 0 CBXGRSKRHCIKAQ-VLJOUNFMSA-N
Asn/Glu/Asp/Ile 9.979328461 489.2074618 0 0 0 ZENBOEBITJPBHA-DMZJWBPISA-N
Ala/Ala/Thr 12.24340581 261.132504 0 0 0 JBVSSSZFNTXJDX-YTLHQDLWSA-N
Ser/His 9.767301687 242.1015646 0 HMDB0029041 0 YZMPDHTZJJCGEI-UHFFFAOYSA-N
Ala/Val/Ala/Asn 10.56255 373.1962754 0 0 0 VWIOIISBDAYRRL-KBIXCLLPSA-N
Arg/Asp/Asp/Gly 12.769505 461.1872668 0 0 0 RCUGDOJLDKYHPQ-CIUDSAMLSA-N
Asp/Thr/Pro/Pro 7.274963633 428.1907448 0 0 0 NXKHKEJBAMSAHW-FGPLHTHASA-N
Ala/Tyr 6.087155554 252.1110178 0 HMDB0028699 0 ALZVPLKYDKJKQU-UHFFFAOYSA-N
Ala/Gln 9.586503245 217.1063159 0 HMDB0028685 0 HJCMDXDYPOUFDY-UHFFFAOYSA-N
Asp/Asn/Asn/Asn/Ser 9.191654104 562.1981982 0 0 0 GPQHFKZIUDZDNR-WYCDGMCDSA-N
Asp/Glu/Lys/Met/Thr 8.765505829 622.2636715 0 0 0 MCJDHRFRWJQQRJ-SLAPHGMWSA-N
Glu/Glu/Lys/Pro 12.07940501 250.6216698 0 0 0 WWTOBYDOJCBNLS-AJNGGQMLSA-N
Ala/Leu/Cys/Gln 9.477544912 433.1996245 0 0 0 DPXGBFTWRLONHX-BJDJZHNGSA-N
Thr/Pro/Pro 8.97659907 313.163806 0 0 0 MROIJTGJGIDEEJ-RCWTZXSCSA-N
Ile/Arg 9.147824148 287.1957089 0 HMDB0028901 0 HYXQKVOADYPQEA-UHFFFAOYSA-N
Pro/Pro/Ser 9.618560791 299.1477794 0 0 0 FDMKYQQYJKYCLV-GUBZILKMSA-N
Lys/Phe 15.13182424 310.2005716 0 HMDB0028958 0 QCZYYEFXOBKCNQ-UHFFFAOYSA-N
His/His/His/Lys/Tyr 6.105282466 720.3450762 0 0 0 YKTCFOUOKAGRIT-XLIKFSOKSA-N
Asp/Leu/Pro/Ser 7.16330836 430.2064904 0 0 0 NXYPYYNPZMWFGP-CYDGBPFRSA-N
Asn/His 10.16290009 269.112528 0 HMDB0028733 0 FFMIYIMKQIMDPK-UHFFFAOYSA-N
Leu/Asn/Gly 10.02195338 302.1590257 0 0 0 OIARJGNVARWKFP-YUMQZZPRSA-N
Cys/Asp/Gly/His/Pro 12.21894984 527.1800765 0 0 0 BNKDECHMEFRZGZ-XUXIUFHCSA-N
Lys/His 11.96994235 283.1639616 0 HMDB0028953 0 IGRMTQMIDNDFAA-UHFFFAOYSA-N
Ala/Leu/Ala/Gln 9.366055908 401.2275139 0 0 0 KCYLGUGTDCTWCP-BJDJZHNGSA-N
Lys/Pro/Pro 11.69849253 340.2111072 0 0 0 UQJOKDAYFULYIX-AVGNSLFASA-N
Cys/Lys/Asn/Arg/Tyr 9.242293193 682.3210497 0 0 0 DJMHSTZQVRKUKE-SXYSDOLCSA-N
Glu/Glu/Gln/Leu 7.58802002 517.2386874 0 0 0 OJWLIZBZQKBUNS-XUXIUFHCSA-N
Phe/Pro/His 6.291373571 399.1901524 0 0 0 GZGPMBKUJDRICD-ULQDDVLXSA-N
Ile/Asn 7.658432515 245.1375957 0 HMDB0028902 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N
Ile/Lys/Ser 12.60696828 346.2214735 0 0 0 AKOYRLRUFBZOSP-BJDJZHNGSA-N
Ala/Thr/Val/Val 7.746859182 388.2322668 0 0 0 MRPPBBHIAITSGP-PPCPHDFISA-N
Asp/Gln/Arg/Val/Trp 6.288865051 702.3438352 0 0 0 MONBIDOHACOUTE-HLPFYSDJSA-N
Asp/Glu/Leu/Met/Trp 7.391742325 346.1423806 0 0 0 GEGUWAGZGKYJHG-DUSBTPNUSA-N
Val/Gly 7.456029828 174.100414 0 HMDB0029127 0 IOUPEELXVYPCPG-UHFFFAOYSA-N
Lys/Val/Pro 10.06008006 342.2267438 0 0 0 OZVXDDFYCQOPFD-AVGNSLFASA-N
Ile/Pro/Pro 6.020957554 325.2002149 0 0 0 FQYQMFCIJNWDQZ-CYDGBPFRSA-N
Ala/Leu/Ala/Ser 10.05018824 360.2008554 0 0 0 LNAOMRBEPJRQDI-NAKRPEOUSA-N
Ala/Asp/Ile/Gln/Val 10.49369003 544.2858687 0 0 0 FJHVUSWDDZSENE-RJNKSYOCSA-N
His/His/His/Lys/Gln 10.32762497 685.3396225 0 0 0 WSJBNENCJSBZGI-VUBDRERZSA-N
Pro/Ala/Glu/Phe 8.279566701 462.2115639 #N/A #N/A #N/A #N/A
Leu/Ser 12.55970505 218.126663 0 HMDB0028938 0 XGDCYUQSFDQISZ-UHFFFAOYSA-N
Ala/Asp/Gln/Gln 11.70088923 460.1920213 0 0 0 IUMAIPSNNMXJSY-XKNYDFJKSA-N
Ala/Thr/Ala/Pro 7.983264999 358.1853707 0 0 0 HIIJOGIBQXHFKE-HHKYUTTNSA-N
Ala/Val/Asp/Pro 9.279191691 400.195917 0 0 0 OAIGZYFGCNNVIE-ZPFDUUQYSA-N
Cys/Gly/His/Asn/Arg 6.600766754 585.243882 0 0 0 QPDOPQQDAXNTEO-XUXIUFHCSA-N
Cys/Asp/His/His/Thr 7.72772583 611.2130225 0 0 0 BZHAVHRAYUNMQB-ZMBMMWMISA-N
Ala/Cys/Lys/Ser/Thr 7.415224202 508.2315419 0 0 0 PVKGUECXXYTITF-ZFSZKFIGSA-N
Phe/Thr/Thr/Tyr 7.308863373 530.2379429 0 0 0 VMGINZFUSFJWKP-XPVJXBEJSA-N
Thr/Ala 10.60692825 190.0953593 0 HMDB0029054 0 VPZKQTYZIVOJDV-UHFFFAOYSA-N
Ala/Pro/Pro/Ser 6.217964198 370.1852591 0 0 0 KVUWDMVRHISIEF-BJDJZHNGSA-N
Cys/His/Lys/Pro/Gln 9.244726715 611.2840142 0 0 0 KCESRLHWYGBMIW-VMXHOPILSA-N
Pro/Pro/Pro 6.966234182 309.1688804 0 0 0 SBVPYBFMIGDIDX-SRVKXCTJSA-N
Ile/His/Ser 10.51047587 355.1855457 0 0 0 KEKTTYCXKGBAAL-VGDYDELISA-N
Cys/Phe/His/His/Asn 6.044150011 656.2485091 0 0 0 AKZPCQJJOOFWJA-YFNVTMOMSA-N
Ile/Lys 9.248492533 259.1896547 0 HMDB0028912 0 UWBDLNOCIDGPQE-UHFFFAOYSA-N
Glu/Ser/Thr 11.79774923 335.1329913 0 0 0 JWNZHMSRZXXGTM-XKBZYTNZSA-N
Ile/Gly/Val 6.001757272 287.1844744 0 0 0 VOBYAKCXGQQFLR-LSJOCFKGSA-N
Cys/Asp/Lys/Met/Asn 11.99664169 609.2254056 0 0 0 OPUWYUVVQOBOGT-YTFOTSKYSA-N
Leu/Met/Thr/Ser 8.066067505 450.2149839 0 0 0 VAUMMLZJJCMVIG-QMVSFRDZSA-N
Ala/Ala/Phe/His/Arg 6.379398346 600.3124443 0 0 0 UXOCTVAWGPYIDM-NHUSPQTBSA-N
Asn/Asn 10.73207418 246.096206 0 HMDB0028726 0 RJUHZPRQRQLCFL-UHFFFAOYSA-N
Ala/Asp/Lys/Val/Tyr 6.026762496 198.1004256 0 0 0 CVYFPZWHZOAJEF-BTAJCFKJSA-N
Ala/Ala/Glu/Glu/His 9.467517395 555.2291918 0 0 0 REGVOTKOMSYAAW-SIGLWIIPSA-N
Pro/His 9.510973734 252.122309 0 HMDB0029019 0 BEPSGCXDIVACBU-UHFFFAOYSA-N
Ala/Ala/Ala/Arg 10.23743169 387.2232072 0 0 0 IMTNUYYFLHOIBR-XKNYDFJKSA-N
Cys/Cys/Gly/His/Lys 10.42434499 546.2038179 0 0 0 BJGURAUTYJOZCS-AJNGGQMLSA-N
Cys/Ser/Ser/Tyr/Tyr 6.04051829 621.2110354 0 0 0 HISNXXAEBCYJJC-YFNVTMOMSA-N
Leu/Gly/His 7.294417521 325.1749492 0 0 0 VBZOAGIPCULURB-QWRGUYRKSA-N
Ala/Ala/Asn/Gln 10.87363098 402.1864532 0 0 0 QYDVFFKYQDAFMR-JBDRJPRFSA-N
Ala/Thr/Trp/Arg 7.774013138 266.1376244 0 0 0 VHQUKGDZIOEWGB-OLZVCHQQSA-N
Ala/Val/Ser/Ser 9.927450765 362.1801131 0 0 0 PYBNHAYHJYGNFE-XKNYDFJKSA-N
Lys/Ser 12.18083176 233.1375348 0 HMDB0028960 0 YSZNURNVYFUEHC-UHFFFAOYSA-N
Ala/Arg/Val/Tyr/Tyr 6.020438775 670.3441891 0 0 0 WHLYDEJGYSLGNO-UXXDJHJKSA-N
Asp/His/Ser/Ser/Ser 11.53504578 531.1920343 0 0 0 IDNYNTRIVLLDRC-VLJOUNFMSA-N
Trp/Gln 7.774359156 332.1485741 0 HMDB0029081 0 NZCPCJCJZHKFGZ-UHFFFAOYSA-N
Trp/Cys/Gly 6.71832667 364.1205772 0 0 0 WQYPAGQDXAJNED-AAEUAGOBSA-N
Val/Gly/His 6.082286227 311.1589333 0 0 0 GMOLURHJBLOBFW-ONGXEEELSA-N
Asn/Gly/Pro 7.10682251 268.1171816 0 0 0 GJFYPBDMUGGLFR-BQBZGAKWSA-N
Met/Thr/Asp 9.264660797 365.1256872 0 0 0 KYXDADPHSNFWQX-VEVYYDQMSA-N
Thr/Thr/Thr 10.78232834 321.1535452 0 0 0 COYHRQWNJDJCNA-NUJDXYNKSA-N
Ala/Ala/Asn/Ser 10.34042918 361.1598251 0 0 0 CGIQQGJKRPSQJU-XAMCCFCMSA-N
Ala/Ala/Ala/Ser 12.0311999 318.1538801 0 0 0 CKAPPXBMIVQTMA-XAMCCFCMSA-N
Pro/Ala/Pro 9.011997579 283.1281105 #N/A #N/A #N/A #N/A
Cys/His/His/Lys/Tyr 5.990906677 686.2962187 0 0 0 ZIRHGGKNSUXSMY-KEOOTSPTSA-N
Pro/Gly/Gly/Pro 8.829440765 326.1587322 0 0 0 AUTGOMVGZWGRHG-UWVGGRQHSA-N
Ala/Leu/Asp/Ser 11.05743116 404.1913539 0 0 0 VOSSMWANRWPIFB-NAKRPEOUSA-N
Ala/Ala/Ala/Asn 11.01549586 345.1647702 0 0 0 GKGBXHVMOKDGLK-XAMCCFCMSA-N
Pro/Tyr 6.31999516 278.1266531 0 HMDB0029029 0 OIDKVWTWGDWMHY-UHFFFAOYSA-N
Glu/Met/Thr 9.252203318 379.1414274 0 0 0 YHOJJFFTSMWVGR-HJGDQZAQSA-N
Asp/Phe/Trp/Val 8.806633352 565.2532794 0 0 0 LAIIAAUDVSVNOQ-IVIIFCHOSA-N
Leu/His 6.525497538 268.1536352 #N/A #N/A #N/A #N/A
Ile/Lys/Met/Met/Tyr 6.033431125 684.333615 0 0 0 ABBREIVPGXIWIH-KTHKBMNISA-N
Val/Arg 10.06766068 273.1800881 0 HMDB0029121 0 IBIDRSSEHFLGSD-UHFFFAOYSA-N
Gly/Pro/Pro 9.197774251 269.1374866 0 0 0 OOCFXNOVSLSHAB-IUCAKERBSA-N
Ala/Ala/Asp 10.97385747 275.1117972 0 0 0 DKJPOZOEBONHFS-ZLUOBGJFSA-N
Asp/Met/Cys/Cys 10.83705073 470.0969458 0 0 0 ZCXRUUXBEBLJDC-XKNYDFJKSA-N
Pro/Pro/Val/Gln 7.981867549 439.243304 #N/A #N/A #N/A #N/A
Gly/Ser/His 9.797112427 299.1230093 0 0 0 MKIAPEZXQDILRR-YUMQZZPRSA-N
Asn/Gly/Pro/Pro 8.658616587 383.1805585 0 0 0 WQVRLFAVAPKKOJ-DCAQKATOSA-N
His/Lys/Trp/Ser 6.498900859 278.1378624 0 0 0 YHMFAXIDYPVAER-QESAQDPVSA-N
Asn/Glu/Ile/Pro 9.248396556 471.2338407 0 0 0 YWBARTZZUCVYGJ-YTORKDELSA-N
Ile/Met/Thr/Ser 8.466675059 450.2148101 0 0 0 NHKDCPCTXUOBFL-ZFSZKFIGSA-N
Phe/Gly 6.028045803 222.100457 0 HMDB0028995 0 GLUBLISJVJFHQS-UHFFFAOYSA-N
Gln/Trp/Pro/Tyr 8.71977005 592.2642786 0 0 0 IIHBMRIVKWITAG-LFBFJMOVSA-N
Thr/Thr/Thr/Thr 10.11101171 422.2012654 0 0 0 HHKOKPCUYXIMRQ-FMHBTRDDSA-N
Ala/Phe/His/Ile/Lys 6.023659939 614.3534891 0 0 0 VCTMRZOIBYDUQL-JMKMKAIISA-N
Ala/Asp/Asp/Ile/Ile 6.178415044 545.2699932 0 0 0 WKELREFJAHOZEL-CCFBNDPTSA-N
Val/Ala 11.02255898 188.1160931 0 HMDB0029120 0 HSRXSKHRSXRCFC-UHFFFAOYSA-N
Glu/Lys/Lys/Gln/Tyr 6.650418345 694.3652445 0 0 0 WAVDKHLULQWWSO-LSBAASHUSA-N
Ala/Trp/Pro/Tyr 8.651074168 535.242889 0 0 0 SMMKFEFDABEITH-GRYKHCQJSA-N
Gly/Leu 6.62556466 188.1161184 C02155 HMDB00759_HMDB0000759 0 DKEXFJVMVGETOO-LURJTMIESA-N
His/Leu/Lys/Pro 14.89363322 246.6505997 0 0 0 YAPWHGMGTPJTIO-VJANTYMQSA-N
Ala/Thr/Ala/Gln 11.67338994 389.1911939 0 0 0 XPFFCRHBJQAJDE-UBVHSMIISA-N
Ala/Cys/Lys/Met/Tyr 3.60658863 614.2547168 0 0 0 CLTSVXMYDQUSJI-JMMIECQRSA-N
Asn/Met/Gln/Ser 6.924472978 478.1847945 0 0 0 UWZYGEINWFIBTB-NAKRPEOUSA-N
Ala/Gln/Gln/Tyr 8.032020849 508.2282343 0 0 0 VGFSITAIDKBHCB-DDWPSWQVSA-N
Ala/Met/Met/Pro 7.637106679 224.0909112 0 0 0 RWWYACTVGTUFCJ-XUXIUFHCSA-N
Ala/Glu/Lys/Lys/Trp 6.600905524 330.1791314 0 0 0 LCFFVWQBBZWUDO-WCJQXVFBSA-N
Cys/Cys/Ile/Lys/Pro 10.63989426 562.2602074 0 0 0 UPARZHYLYZEFQS-QQCJEOGWSA-N
Glu/Cys/Cys 8.931230774 353.0716097 0 0 0 MXPBQDFWIMBACQ-ACZMJKKPSA-N
Val/Lys 10.16050247 245.1739701 #N/A #N/A #N/A #N/A
Glu/Ile/Pro/Pro 8.579991709 454.2428998 0 0 0 SDAHSIWGYKPTPL-BWJWTDLKSA-N
His/Ile/Met/Arg/Thr 9.844335887 656.3419203 0 0 0 DXQRXBLTIUCHDD-MAWUUKHOSA-N
Glu/Cys/Thr 9.193252462 351.1100786 0 0 0 UENPHLAAKDPZQY-XKBZYTNZSA-N
Ala/Leu/Asp/Asp 8.151318309 432.1855462 0 0 0 GHBSKQGCIYSCNS-NAKRPEOUSA-N
Lys/Tyr 9.22704244 309.1688838 0 HMDB0028963 0 MYTOTTSMVMWVJN-UHFFFAOYSA-N
Ala/Asp/Phe/Pro/Arg 6.568895798 604.2973375 0 0 0 SZZARHKAZCZMFM-JBDAPHQKSA-N
Phe/Thr 6.02550763 266.1265447 0 HMDB0029005 0 NYQBYASWHVRESG-UHFFFAOYSA-N
Ala/Lys/Val/Pro 14.77307409 206.6318905 0 0 0 HUXOWCVFLWFNPK-AJNGGQMLSA-N
Asp/Met/Met/Arg/Tyr 7.797979177 714.2824645 0 0 0 QVJKFALRQYSZOH-YFNVTMOMSA-N
Asp/Glu/Glu/Glu/Ile 6.051092504 633.2495691 0 0 0 VQBAZDJJUBUCCV-PXYOJJGMSA-N
Ala/Ala/Glu/Trp/Trp 6.039049123 661.2864718 0 0 0 HFTCIFVJKTUZFX-ZAUZBPKXSA-N
Ile/Cys/Tyr 7.723292542 397.1670372 0 0 0 VCYVLFAWCJRXFT-HJPIBITLSA-N
Cys/Tyr 6.790849152 301.1096325 0 HMDB0028787 0 DSTWKJOBKSMVCV-UHFFFAOYSA-N
Asp/Asp/Ile/Lys/Pro 6.043526662 586.2964524 0 0 0 BFPJKDNAEQPEIB-QXKNQTRRSA-N
Ala/Ala/Ile/Pro/Gln 6.042060827 498.2803529 0 0 0 QJMUIBYFOQEZRN-ADLLZNHASA-N
Pro/Trp 7.029728317 301.1426848 0 HMDB0029028 0 UEKYKRQIAQHOOZ-UHFFFAOYSA-N
Ala/His 9.213772481 226.1066385 0 HMDB0028689 0 XZWXFWBHYRFLEF-UHFFFAOYSA-N
Thr/Val 10.63906743 218.126724 0 HMDB0029074 0 CKHWEVXPLJBEOZ-UHFFFAOYSA-N
Glu/Trp/Trp/Cys 10.01282425 622.2206835 0 0 0 FGXDPARSMMEUPP-VDVKDMFPSA-N
Ala/Val/Asn/Pro 10.41970245 399.211789 0 0 0 QKRZRXJTKNUBMD-ZPFDUUQYSA-N
Ala/His/Met/Arg/Thr 10.84223658 614.2948497 0 0 0 HPBKEUZZCDTNDC-PYCKYVDESA-N
Asn/Thr/Thr/Tyr/Tyr 8.642360234 660.2747315 0 0 0 QLHHQRRZGSHBET-RTVJTPQYSA-N
Val/Val 6.018992996 216.1473387 0 HMDB0029140 0 KRNYOVHEKOBTEF-UHFFFAOYSA-N
Ala/Cys/Cys/Cys/Asn 9.880189056 512.1187264 0 0 0 NFMASAQRDZOEJM-WYCDGMCDSA-N
Ala/Pro/Ser/Ser 9.540432332 360.1645392 0 0 0 DUNNSAWLIJOLBZ-XKNYDFJKSA-N
Ile/Thr 6.032924143 232.1423029 0 HMDB0028917 0 DRCKHKZYDLJYFQ-UHFFFAOYSA-N
Ala/Val/Gly/Pro 7.495529989 342.1903279 0 0 0 WSMLXNLWOXQZKS-NHCYSSNCSA-N
Asn/Pro/Arg/Thr/Trp 6.064097468 672.3334814 0 0 0 QTAMVLCDCPXSPH-ODZGKYQISA-N
Myxochelin A 6.014486618 404.1584925 C12220 0 0 WNBVGSNESTZACV-UHFFFAOYSA-N
Ala/Leu/Ser/Ser 10.81641678 376.1958557 0 0 0 WTLXFTHYCCQKOS-NAKRPEOUSA-N
Asn/Lys/Gly/Gly 10.45397827 374.1914829 0 0 0 OZZACKHDNQVXGU-IUCAKERBSA-N
Ala/Lys/Val/Gly 9.420707601 373.2325484 0 0 0 VGCJXEXWHSQWCM-GVXVVHGQSA-N
Ala/Val/Gly/His 10.7279271 382.196876 0 0 0 PDJOANHHUUMLEL-GAFUQQFSSA-N
Ala/Asp/Ser/Ser/Trp 10.12407425 564.2170534 0 0 0 XLQBTFPBOWTRIX-FTVWVSNZSA-N
Ala/Glu/Ile/Lys/Thr 6.03900828 560.317625 0 0 0 MJMZBTPJEHIFFU-BECBKZTQSA-N
Phe/Ala 6.016477712 236.1160848 0 HMDB0028988 0 MIDZLCFIAINOQN-UHFFFAOYSA-N
Arg/Asp/Gly/Ser 15.97540741 433.1914708 0 0 0 IZSPIWXRVHAYRZ-CIUDSAMLSA-N
Val/Gly/Ala 10.92071004 245.1376054 #N/A #N/A #N/A #N/A
Leu/Leu/Pro/Ser 7.113052071 214.1316072 0 0 0 UPUAHGDECRRLGV-VGWMRTNUSA-N
Ile/Ser/Val 12.13135747 317.1949848 0 0 0 HXIDVIFHRYRXLZ-NAKRPEOUSA-N
Met/Thr/Thr/Thr/Thr 7.112895025 553.2420417 0 0 0 OXSZFCGJCSXOAD-ZAALRAECSA-N
Ala/Lys/Gln/Val/Tyr 6.000742493 607.3334442 0 0 0 VOOVUXIAHRXWJQ-BQSWGBOTSA-N
Met/Ala/Gly 9.580891622 277.1096355 0 0 0 GAELMDJMQDUDLJ-BQBZGAKWSA-N
Met/Ser 7.161122462 236.0830828 0 HMDB0028982 0 WEDDFMCSUNNZJR-UHFFFAOYSA-N
Cys/His/Lys/Tyr/Tyr 14.08508624 712.3006523 0 0 0 GBGGMBKTQGSBRE-XLIKFSOKSA-N
gamma-Glutamylleucine 10.72470088 260.1372378 0 HMDB0011171_HMDB11171 0 MYFMARDICOWMQP-YUMQZZPRSA-N
His/Ile/Met/Pro/Arg 6.181400884 652.3468697 0 0 0 ALZXYBXDLPAQMV-PLOPKLDOSA-N
Ala/Glu/Lys/Lys/Tyr 5.988672536 637.3443684 0 0 0 GBDRACHMDJXTNM-RSYUGDCRSA-N
Thr/Trp/Cys 11.39933589 408.1468175 0 0 0 DKNYWNPPSZCWCJ-GBALPHGKSA-N
Leu/Ser/Tyr 16.02962986 127.0633226 0 0 0 SQUFDMCWMFOEBA-KKUMJFAQSA-N
Val/Val/Tyr/Pro 10.40167711 238.1317306 #N/A #N/A #N/A #N/A
Ala/Leu/Gly/Ser 10.64139664 346.1851782 0 0 0 IRTCSXKLUGJECB-GUBZILKMSA-N
Thr/Cys 9.483654124 222.0673939 0 HMDB0029058 0 CUTPSEKWUPZFLV-UHFFFAOYSA-N
Asn/Met/Thr/Thr 8.033599141 465.189487 0 0 0 MPXTVIOEYISUQC-DHATWTDPSA-N
Pro/Ser 10.04288898 202.0954183 0 HMDB0029026 0 AFWBWPCXSWUCLB-UHFFFAOYSA-N
Ala/Asp/Gly/Arg 11.51905757 417.1972403 0 0 0 PHDHSIQEHCXJSZ-CIUDSAMLSA-N
Asp/Ile/Ile/Asn/Pro 9.531178284 570.3016353 0 0 0 UWLOGXAPHIWCAK-NKURYSMOSA-N
Lys/Pro 11.31801076 243.1582897 0 HMDB0028959 0 AIXUQKMMBQJZCU-UHFFFAOYSA-N
Cys/Asn/Pro/Arg/Ser 6.031419195 575.248076 0 0 0 RGSDEVGYFJYTIJ-PEDHHIEDSA-N
Ala/Asp/Ile/Pro/Thr 6.034496663 515.2593787 0 0 0 UGYLIDUILUBXDS-VIQAUYLTSA-N
Val/His 7.614856695 254.137948 0 HMDB0029129 0 BNQVUHQWZGTIBX-UHFFFAOYSA-N
Asp/Phe/Gly/Gly 8.740967407 411.1754771 0 0 0 FTKQKPYGPWCENU-RYUDHWBXSA-N
Gly/Pro 9.787816026 172.0847791 0 HMDB00721_HMDB0000721 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N
Glu/Met/Phe 8.968118388 442.1887061 0 0 0 XEKAJTCACGEBOK-KKUMJFAQSA-N
Glu/Lys/Pro/Gln/Tyr 5.968228968 663.3216059 0 0 0 ZBDHEXXKDASVQE-VUBDRERZSA-N
Cys/Cys/His/His/Trp 5.969067319 684.2257509 0 0 0 NKOZKPGWZUQKCO-DUSBTPNUSA-N
Ala/Asp/Cys 12.12043484 307.0838901 0 0 0 WQVYAWIMAWTGMW-ZLUOBGJFSA-N
Phe/Asn 6.127259064 296.1482801 0 HMDB0028990 0 BXNGIHFNNNSEOS-UHFFFAOYSA-N
Asn/Thr/Asp/Gly 17.63538183 422.1757425 0 0 0 ZZKFIYSDLIKKOJ-WDOVLDDZSA-N
Cys/Phe/Gly/Gly 7.89173584 382.1312363 0 0 0 IJADDNVDXSHULQ-RYUDHWBXSA-N
Asp/Gly/Asn/Asn/Asn 9.868898163 532.1875431 0 0 0 PAEXQRMEYKRXQW-JBDRJPRFSA-N
Pro/Gly/Ala 9.778829193 243.1219549 #N/A #N/A #N/A #N/A
Asn/Asn/Asp/Gly 11.02467428 418.1444562 0 0 0 NTKDOFKHVHOBBM-ACZMJKKPSA-N
Asp/Asp/Asp/Arg/Tyr 8.766172434 682.2566981 0 0 0 RKFWIJHYJCQTKW-ATIWLJMLSA-N
Ile/Gly/His 10.60928736 325.1749934 0 0 0 KIAOPHMUNPPGEN-PEXQALLHSA-N
Val/Glu 10.35770412 246.1215556 #N/A #N/A #N/A #N/A
Ala/Met/Thr/Ser 10.28343084 440.194176 0 0 0 COIOTQGPRNCMBO-SSRBZLIGSA-N
Ala/Ala 6.054752753 160.0848237 C00993 HMDB0028680 0 DEFJQIDDEAULHB-UHFFFAOYSA-N
Ala/Lys/Asn/Pro/Tyr 5.991686681 591.302134 0 0 0 ZTLJBGFUWLDQDW-JMMIECQRSA-N
Ala/Ala/Pro/Arg/Tyr 6.019906591 576.3014907 0 0 0 RRKDHLFXXFXOBZ-ZESOOZHZSA-N
Ala/Ala/Gly/His 8.777654114 354.1652059 0 0 0 ZHXYNJDEHXXKBE-NRPADANISA-N
Phe/Lys/Arg/Thr/Tyr 14.1095283 713.3850866 0 0 0 RXECZQWZSMBFQN-JENZNMKPSA-N
Tyr/Tyr 6.019833247 344.1373029 0 HMDB0029117 0 JAQGKXUEKGKTKX-UHFFFAOYSA-N
Glu/Phe/Lys/Gln/Val 3.448611666 649.3440854 0 0 0 IWGHWWASQZDNNG-XHVFSLISSA-N
Gln/Leu/Thr/Gln 9.972273153 488.2596812 0 0 0 GCZHFJAIDIRFBM-UWHVMBRKSA-N
Ala/Val/Val/Ser 13.57809998 187.1082309 0 0 0 YKMMLKRZNDUFTD-BJDJZHNGSA-N
Leu/Asp 9.551610396 246.1215615 0 HMDB0028925 0 DVCSNHXRZUVYAM-UHFFFAOYSA-N
Ala/Asn/Asp/Ser 17.98038203 422.1757517 0 0 0 UDTWEXYCDSTYIQ-XAMCCFCMSA-N
Ile/Cys/Phe 6.339169108 381.1723031 0 0 0 SYVMEYAPXRRXAN-MXAVVETBSA-N
Val/Leu 5.996186108 230.1630143 #N/A #N/A #N/A #N/A
Glu/Lys 11.13290151 275.1481049 C04700 HMDB04207_HMDB0004207 0 BBBXWRGITSUJPB-YUMQZZPRSA-N
Phe/Gly/His/Lys/Arg 8.64569163 643.3544346 0 0 0 JUTPASRWBWTQIX-MLCQCVOFSA-N
Thr/Ala/Ser 10.94884165 277.1274101 0 0 0 DWYAUVCQDTZIJI-VZFHVOOUSA-N
Lys/Thr/Ser/Tyr 10.86758087 497.2488037 0 0 0 GVLHGSKQYCQBSH-QNHTTWNFSA-N
Ile/Ala 6.027450689 202.1317047 0 HMDB0028900 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N
His/His/Asn/Trp/Trp 14.07743765 778.3291893 0 0 0 YRTPLQMYSUQMJY-LJEIBCANSA-N
Ala/Ile/Lys/Lys/Trp 5.962010447 644.401324 0 0 0 DUHRHEYUDMPLNL-OHZUUNIUSA-N
Asp/Lys/Lys/Pro/Tyr 6.009076614 649.3440142 0 0 0 JKCGFKHYBYQLDR-LSBAASHUSA-N
Glu/Pro/Pro 10.50124079 341.1586657 0 0 0 DCBSZJJHOTXMHY-DCAQKATOSA-N
Val/Asp 10.66716042 232.1059971 0 HMDB0029123 0 OBTCMSPFOITUIJ-UHFFFAOYSA-N
Val/Pro 6.174061118 214.1316547 0 HMDB0029135 0 GIAZPLMMQOERPN-UHFFFAOYSA-N
Ala/Phe/His/Pro/Arg 6.035250829 626.3279834 0 0 0 SWLACNVDRBRHQF-RSYUGDCRSA-N
Cys/Gly/Pro 7.784370804 275.0939797 0 0 0 SKSJPIBFNFPTJB-BQBZGAKWSA-N
Val/Ser/Ser 10.69403249 291.1430741 0 0 0 PZTZYZUTCPZWJH-FXQIFTODSA-N
Cys/Asp/Met/Arg/Trp 8.659331073 709.2675257 0 0 0 OZRLNCSZMDMTQP-ZONLJJFTSA-N
Leu/Pro 6.051554171 228.1473948 0 HMDB0011175_HMDB11175 0 VTJUNIYRYIAIHF-UHFFFAOYSA-N
Glu/Arg/Arg/Arg/Tyr 14.07924415 778.4203623 0 0 0 QQVOEJDPLKITRW-VUBDRERZSA-N
Ala/Leu/Lys/Pro 14.5074558 213.6396537 0 0 0 HCHROPWNQHLSBX-VGWMRTNUSA-N
Asp/Leu/Lys/Lys 15.16934418 251.1557808 0 0 0 RYOISRZMHCIUER-QAETUUGQSA-N
Asp/Ile/Pro/Pro/Ser 6.045824178 527.2593958 0 0 0 KJIHIKAGQTUMML-WELJMZOKSA-N
Pro/Val/Gln/Ala 7.219372533 413.2275702 #N/A #N/A #N/A #N/A
Ala/His/Ile/Ile/Gln 7.983367513 580.3335078 0 0 0 CTPLJMJCVPYRJX-ILULXJDESA-N
Pro/Val/Asn/Phe 6.032172496 475.2432863 #N/A #N/A #N/A #N/A
Ala/Asp/Met/Thr/Thr 10.06315664 537.2107319 0 0 0 ZNHGEFKUWDFHMZ-SNVGUIIKSA-N
Cys/Asp/Phe/Pro/Pro 11.21034587 577.220126 0 0 0 HXJFNWHNHZJTBU-HVTWWXFQSA-N
Pro/Asn 10.2812208 229.1062944 #N/A #N/A #N/A #N/A
Ala/Ala/His 7.415784124 297.1437424 0 0 0 WQVFQXXBNHHPLX-ZKWXMUAHSA-N
Asp/Glu/Glu/Lys/Lys 2.614150694 647.3117311 0 0 0 LXZZJEXLAIROCW-ATIWLJMLSA-N
Cys/Cys/Asp/Pro/Trp 2.621196567 622.1876064 0 0 0 BFMPHHBXABDPTM-JBDAPHQKSA-N
Ile/Pro 9.64717848 228.1474513 0 HMDB11174_HMDB0011174 0 BBIXOODYWPFNDT-UHFFFAOYSA-N
Ala/Leu/Thr/Ala 10.59998413 374.2165772 0 0 0 BDAGVICMEUTBGG-SVNGYHJRSA-N
Cys/Asp/Glu/His/Trp 2.632189571 688.2271179 0 0 0 GWDZWVWIHAOIHV-ZONLJJFTSA-N
Pro/Glu 11.53165554 244.1059071 #N/A #N/A #N/A #N/A
Asn/Gln/Thr/Tyr/Tyr 8.095537128 687.2854576 0 0 0 JYNDXTYOJRIORA-HCRNZNEWSA-N
Glu/Ile/Gln/Thr 10.60470749 489.243659 0 0 0 DOLUHSOMSKBESN-JEMPKFIZSA-N
Cys/Asp/Glu/Phe/Tyr 2.646002081 675.2197224 0 0 0 XTOQZFDHGMNSQE-VUBDRERZSA-N
Cys/Gly/Arg/Arg/Tyr 2.667554167 653.3069117 0 0 0 WDPAVWVFIUUSSW-VJANTYMQSA-N
Asp/Phe/Lys/Gln/Tyr 2.630739551 699.3226637 0 0 0 KPNQSGSHPBNGLS-LROMGURASA-N
Leu/Ala 9.440241727 202.1317468 0 HMDB0028922 0 HSQGMTRYSIHDAC-UHFFFAOYSA-N
Ala/Phe/Ala/Ala 6.012948278 395.2169362 0 0 0 CVIHWSAYJRZGKO-MNXVOIDGSA-N
Cys/His/Ile/Gln/Gln 7.777441686 627.278916 0 0 0 HVWZLQGALMJCRU-FSXJVZOISA-N
Pro/Thr 9.074361608 216.110939 0 HMDB0029027 0 GVUVRRPYYDHHGK-UHFFFAOYSA-N
Ala/Leu/Asn/Ser 10.90395498 403.2068287 0 0 0 MNTIKBSAXJQAGQ-NAKRPEOUSA-N
Ile/His/Val 6.032172496 367.2220115 0 0 0 APDIECQNNDGFPD-PYJNHQTQSA-N
Ala/Pro 8.931465869 186.1004549 0 HMDB0028695 0 WPWUFUBLGADILS-UHFFFAOYSA-N
Cys/Cys/Asp/Lys/Gln 9.997602488 595.2097659 0 0 0 YSFMYQWGWZXNMP-PEDHHIEDSA-N
Ala/Ala/Glu/Ile/Pro 6.023026606 499.2645368 0 0 0 XTSAOBWUVRGPOZ-ADLLZNHASA-N
Pro/Asp 11.78207504 230.0902783 #N/A #N/A #N/A #N/A
Gly/His 8.805252881 212.0910971 0 HMDB0028843 0 YIWFXZNIBQBFHR-UHFFFAOYSA-N
Asp/Phe/Ile/Lys/Asn 3.471491661 635.3281398 0 0 0 RARDNILHZGRGLT-XFWAVSDGSA-N
Ile/Lys/Pro 14.70373332 356.2423489 0 0 0 GLYJPWIRLBAIJH-XUXIUFHCSA-N
Asp/Val/Pro/Ser 7.780559998 416.1907504 0 0 0 BJKUVECUGXLVBW-ZPFDUUQYSA-N
Ala/Glu/Ile/Pro/Thr 6.032865929 529.2749669 0 0 0 WMUYDCBTADWQHV-CRADAHJUSA-N
N-(eicosanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 3.089344179 688.5524469 0 0 LMSP03020008_LMSP03020022 INTONJGGXIKSRI-YPDYIYJKSA-N
N-(docosanoyl)-pentadecasphingadienine-1-phosphoethanolamine 2.914059404 700.5524971 0 0 LMSP03020045_LMSP03020041_LMSP03020057 GHOYZKFJGQWFEZ-IGUKYYCESA-N
N-(tricosanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 3.693184153 730.5991861 0 0 LMSP03020025_LMSP03020013_LMSP03020018 PBJQROPNJJQVIY-YJFXYUILSA-N
N-(docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 4.781565901 702.5679541 0 0 LMSP03020010_LMSP03020023_LMSP03020017 DAJDHSUNMLBGKS-GWQJGLRPSA-N
6-O-Methylarmillaridin 11.98051453 462.1817594 0 HMDB0035690 0 OFHJKWNSOIQOPB-UHFFFAOYSA-N
2-O-methyl cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate 12.52446558 302.0401642 0 0 0 CCWGGDIDQPGNLT-MNCSTQPFSA-K
1-dimethylarsinoyl-decane 12.12832591 262.1276546 0 0 LMFA11000719 XBMIKXCQVQNAIN-UHFFFAOYSA-N
20-hydroxy-prefusarin 15.57286011 371.2089527 0 0 0 BXRAGMDRNOMBQY-GIKXFTCASA-N
2-(N-Methyl-perfluorooctane sulfanamido) acetic acid 12.25372256 588.0015774 0 HMDB0061742 0 QNDHIRFIMVNHBN-UHFFFAOYSA-N
gamma-glutamyl-L-alaninol 13.15078425 204.1108788 0 0 0 JJWXGBABENFUNJ-UHFFFAOYSA-N
Acetylphosphopantetheine 6.715199916 400.1069986 C03725 0 0 AJFWMDFTVVFMHY-NSHDSACASA-N
O-(17-carboxyheptadecanoyl)carnitine 19.34464586 457.3404225 0 0 LMFA07070085 ULCCGBCYWCYNIC-UHFFFAOYSA-N
quinocarcin 15.97081752 330.1580422 0 0 0 VOUMVHRRAVBACH-RXCQEBQVSA-M
"(1,3-diphenylpropoxy)sulfonic acid" 12.12294011 292.0770618 0 HMDB0135230 0 NHBDIFPGEJWWES-UHFFFAOYSA-N
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 8.942435811 190.0953728 0 HMDB0031412 0 BKHCIFAZUHUBPL-AKGZTFGVSA-N
2-nitro-1-propanol 8.7508933 105.0425357 0 0 0 PCNWBUOSTLGPMI-UHFFFAOYSA-N
manumycin B 9.590929108 510.2362288 0 0 0 ZGICGDCGECBVTD-ULNOGCHZSA-N
"2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol" 14.16557291 270.1944275 0 0 0 LGEIPBYULZCRGR-UHFFFAOYSA-O
Coriandrone D 2.125997893 369.1787159 0 HMDB0029972 0 ZSKZYWHCOISHNI-UHFFFAOYSA-N
"alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate" 12.30989746 272.0298821 0 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N
Cyclohex-2-enone 5.991363843 96.05745692 C02395 0 0 FWFSEYBSWVRWGL-UHFFFAOYSA-N
Convicine 13.88803828 305.0859122 C08430 0 0 JJWYIMQKLTVAGZ-SYCVNHKBSA-N
"3,4,5-trihydroxy-6-({17-hydroxy-11,18-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0,.0,.0,]icosa-1(12),2(9),4,10,14,16,18-heptaen-15-yl}oxy)oxane-2-carboxylic acid" 8.966215007 563.1267661 0 HMDB0128906 0 AXFHXDUVFWWFJM-UHFFFAOYSA-N
Phosphinothricin 12.00577825 181.050399 C05042_C04650 0 0 IAJOBQBIJHVGMQ-BYPYZUCNSA-N
"3,4-dihydroxybenzoate-spermidine" 19.34077793 281.1739641 0 0 0 IMDGSDQDBBVVDA-UHFFFAOYSA-N
N-Desalkyl flurazepam 15.97160578 288.0463252 0 HMDB0061161 0 UVCOILFBWYKHHB-UHFFFAOYSA-N
Nalpha-Methylhistidine 9.864940694 169.0851784 C03298 0 0 CYZKJBZEIFWZSR-LURJTMIESA-N
Brunfelsamidine 9.53816452 109.0639607 C10133 0 0 QLILMARGWDFNHA-UHFFFAOYSA-N
6-Amino-9H-purine-9-propanoic acid 7.318879979 207.0758141 0 HMDB0029939 0 QXAYJKFBMWMARF-UHFFFAOYSA-N
Mimosine 8.813479055 198.0641377 C04771 HMDB0015188 0 WZNJWVWKTVETCG-YFKPBYRVSA-N
Procaterol 1.946072218 307.1895804 0 HMDB0015453 0 FKNXQNWAXFXVNW-BLLLJJGKSA-N
16-dimethylarsinoyl-hexadecenoic acid 11.02463175 374.1802341 0 0 LMFA00000032 FZOQEVBDCNSQIJ-HYXAFXHYSA-N
"L,L-Cyclo(leucylprolyl)" 14.58833758 227.1633336 0 HMDB0034276 0 SZJNCZMRZAUNQT-UHFFFAOYSA-N
"xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole" 15.97969585 98.08432947 0 HMDB0037787 0 DIHAURBCYGTGCV-UHFFFAOYSA-N
3-nitro-2-butanol 7.975556225 119.0582348 0 0 0 OJVOGABFNZDOOZ-UHFFFAOYSA-N
Linamarin 9.948920848 247.1056402 C01594 HMDB0033699 0 QLTCHMYAEJEXBT-ZEBDFXRSSA-N
Thiomorpholine 3-carboxylate 6.859478277 147.0354447 C03901 HMDB0059611 0 JOKIQGQOKXGHDV-UHFFFAOYSA-N
5'-Dehydroadenosine 10.52203756 265.0811027 C11500 0 0 CWNMDMYGRVHXDR-KQYNXXCUSA-N
Sarcodon scabrosus Depsipeptide 11.59499919 485.274009 0 HMDB0041421 0 ZZZCVVSDKFDQJU-UHFFFAOYSA-N
3'-amino-3'-deoxyadenosine 9.675680033 266.1128089 0 0 0 ILDPUOKUEKVHIL-UHFFFAOYSA-N
phenyl sulfoxide 13.00439911 202.0453568 0 0 0 JJHHIJFTHRNPIK-UHFFFAOYSA-N
diamide 17.03859166 172.0960011 0 0 0 VLSDXINSOMDCBK-BQYQJAHWSA-N
Cohibin A 2.183970582 548.4808762 0 HMDB0031168 0 GFUJWCRMULHYHE-QOCHGBHMSA-N
Tritoqualine 10.1963267 500.215484 0 HMDB0240249 0 IRGJVQIJENCTQF-UHFFFAOYSA-N
hexenedioylcarnitine 2.157351377 287.136859 0 0 LMFA07070013 XBOISISLTCYSPV-FNORWQNLSA-N
nva-FMDP 7.431299133 315.1430076 0 0 0 UIRYEXFXYYEJGD-UHFFFAOYSA-N
dodecyltrimethylammonium 7.938117498 227.2613837 0 0 0 VICYBMUVWHJEFT-UHFFFAOYSA-N
benzoyl cyanide 6.004906667 131.0371494 0 0 0 GJQBHOAJJGIPRH-UHFFFAOYSA-N
Carbidopa 6.353537454 226.0953388 0 HMDB0014336 0 TZFNLOMSOLWIDK-JTQLQIEISA-N
"3',4',5'-Trimethoxycinnamyl alcohol acetate" 6.001999982 283.1419943 0 HMDB0040891 0 IMLQOKDTSYBFHF-WAYWQWQTSA-N
"Ne,Ne dimethyllysine" 14.96903335 174.1368079 C05545 _C05545 HMDB13287_HMDB0013287 0 XXEWFEBMSGLYBY-UHFFFAOYSA-N
magnesium-protoporphyrin IX 13-monomethyl ester 6.022178411 598.24317 0 0 0 JHTBRMHXRULRGV-MBRZXTJSSA-L
Phenylethylmalonamide 6.411870172 206.1054507 C07499 0 0 JFZHPFOXAAIUMB-UHFFFAOYSA-N
Polyoxyethylene dioleate 2.177964006 590.527731 0 HMDB0032475 0 NKSOSPOXQKNIKJ-CLFAGFIQSA-N
Kanzonol V 7.717995046 376.1667919 0 HMDB0029788 0 AKOSXIFOBUWPLU-UHFFFAOYSA-N
Hydroxyprolyl-Proline 8.977377023 228.1108566 0 HMDB0028871 0 GIOMWAZJQDYWEU-UHFFFAOYSA-N
6-Hydroxy-R-acenocoumarol 9.982191226 369.0842988 0 HMDB0060882 0 SUHPKJKJROTWOQ-AWEZNQCLSA-N
N-(1-Deoxy-1-fructosyl)proline 9.471321665 277.1160685 0 HMDB0038493 0 GSFRYAKUDPPHHG-MKSMHYHASA-N
Butenylcarnitine 9.172261047 229.1315344 0 HMDB0013126_HMDB13126 LMFA07070053 HQDBMDGXEZLSNK-CYNONHLPSA-N
LPC 8.834876709 285.0977105 0 0 0 YWDSJNDDNINOJM-UHFFFAOYSA-O
"dTDP-3,4-dioxo-2,6-dideoxy-D-glucose" 10.46690165 528.0548498 C06620 0 0 FHKRUUVTZNTHKJ-NJIBTWPXSA-N
Nalpha-(3-hydroxy-3-methylhexanoyl)-L-glutamine 9.979337463 274.1529087 0 0 0 VICYTSBIRVLSRJ-KBPLZSHQSA-M
PHODiA-PG 7.964202499 654.3379896 0 0 LMGP20060007 IZAWODGMBPNPBY-DVYIRHKNSA-N
AK toxin I 10.03343669 413.1832978 C16787 HMDB0030401 0 HGSOUJPIFSDBKJ-OUYMFVGOSA-N
Pipericine 6.409192581 352.3454463 0 HMDB0031678 0 QQCGKIZHTJLRNN-JUJVUSMPSA-N
Mayolene-20 2.185525831 588.5121091 0 0 LMFA07010691 TWSDQPAKNQMSSC-QXDCLJFISA-N
Roxatidine acetate 6.234304894 365.2315143 0 HMDB0015695 0 SMTZFNFIKUPEJC-UHFFFAOYSA-N
gamma-glutamyl-isopropylamide 10.35730345 188.1161209 0 0 0 CABXGBMKSVRWOG-UHFFFAOYSA-N
"6-[5-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid" 9.041922607 535.2046035 0 HMDB0135509 0 AMAFCXCOOQRTDY-UHFFFAOYSA-N
Balenine 6.058718313 240.1222512 0 HMDB0005769_HMDB05769 0 SLRNWACWRVGMKD-QMMMGPOBSA-N
"{[6-({3-[3,5-dimethoxy-4-(sulfooxy)phenyl]-11-hydroxy-7-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0,]trideca-1(12),3,5,9(13),10-pentaen-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}oxidanium" 10.47387578 688.1091232 0 HMDB0134839 0 XZFHAGCXXVRITR-UHFFFAOYSA-N
3-O-alpha-L-Arabinopyranosylproanthocyanidin A5' 10.68095088 708.1686979 0 HMDB0039861 0 SFVJFSIQKBXNPZ-UHFFFAOYSA-N
"6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside" 10.65274999 426.1532991 0 HMDB0034032 0 DSNULGSRJZPYOC-UHFFFAOYSA-N
Triethanolamine 7.078602812 149.1052156 C06771 HMDB0032538 0 GSEJCLTVZPLZKY-UHFFFAOYSA-N
thiazolidine-4-carboxylate 6.929827423 133.0197623 0 0 0 DZLNHFMRPBPULJ-UHFFFAOYSA-N
penem CGP31608 6.590204976 244.0518085 0 0 0 RXCNILVLOHRALM-UHFFFAOYSA-N
Indenestrol A 7.228459218 266.1301805 C14546_C14545 0 0 BBOUFHMHCBZYJJ-NSHDSACASA-N
Acrimarine N 7.71872083 557.2046064 0 HMDB0040791 0 DRQKNTLMXYUGTO-UHFFFAOYSA-N
"(2R*,3R*)-1,2,3-Butanetriol" 5.689687517 106.0629389 0 HMDB0034778 0 YAXKTBLXMTYWDQ-UHFFFAOYSA-N
Demethylated antipyrine 7.977966685 174.07932 C13008 HMDB06240_HMDB0006240 0 KZQYIMCESJLPQH-UHFFFAOYSA-N
indole-3-acetonitrile oxide 6.051055307 172.0636984 0 0 0 WOXXCJPORJLDNR-UHFFFAOYSA-N
Dieporeticenin 2.186990827 572.4806902 0 HMDB0029792 0 NHZOCAXASXRFNX-JZJYNLBNSA-N
N-a-Acetyl-L-arginine 10.98966675 216.1221014 0 HMDB04620_HMDB0004620 0 SNEIUMQYRCDYCH-LURJTMIESA-N
Ethyl carbamate 7.713628493 89.04765325 C01537 HMDB0031219 0 JOYRKODLDBILNP-UHFFFAOYSA-N
5-Methoxytryptophan 6.434068743 234.1004346 0 HMDB0002339_HMDB02339 0 KVNPSKDDJARYKK-JTQLQIEISA-N
pentetate 11.00482005 393.1384598 0 0 0 QPCDCPDFJACHGM-UHFFFAOYSA-K
2-{[1-(R)-Carboxyethyl]amino}pentanoate 6.885966682 189.1001417 C06326 0 0 AMDDRMIFTJHJGD-RITPCOANSA-N
Alexine 7.514000024 189.1001452 C10124 0 0 AIQMLBKBQCVDEY-DWOUCZDBSA-N
17-AAG 10.60232254 585.3047982 0 0 0 AYUNIORJHRXIBJ-TXHRRWQRSA-N
Allylcysteine 6.031540648 161.0510652 C16759 HMDB0034323 0 ZFAHNWWNDFHPOH-UHFFFAOYSA-N
Neotussilagine 7.830804846 199.1207453 C10411 HMDB0031820 0 LADVYSUMGRTFSZ-UHFFFAOYSA-N
5-Valerolactone 3.116070324 100.0523623 C02240 0 0 OZJPLYNZGCXSJM-UHFFFAOYSA-N
2-Nitropropane 6.021002049 89.0476513 C02116 0 0 FGLBSLMDCBOPQK-UHFFFAOYSA-N
N-(3-oxooctanoyl)-L-homoserine 10.00905486 259.142029 0 0 0 VUBQCPVNCMCCJD-UHFFFAOYSA-N
Gamma-Butyrolactone 3.439227527 86.03674934 C01770 HMDB00549_HMDB0000549 LMFA07040004 YEJRWHAVMIAJKC-UHFFFAOYSA-N
Catalposide 11.45650991 482.1430796 C09775 0 0 UXSACQOOWZMGSE-BJKKOKHHSA-N
N-Hexadecanoylpyrrolidine 7.000699158 326.3297895 0 HMDB0032740 0 ULDNZNZTSYZQKK-UHFFFAOYSA-N
2-acetamidoglucal 9.412856844 203.0794077 0 0 0 LKFJQOCOGNNTCY-UHFFFAOYSA-N
platensimycin 11.77105087 441.1782209 0 0 0 CSOMAHTTWTVBFL-OFBLZTNGSA-M
Pseudoconhydrine 15.03041823 143.1310477 C10168 0 0 BQSAUYXITCMAKS-YUMQZZPRSA-N
5'-deoxyuridine 10.67874079 228.0747389 0 0 0 WUBAOANSQGKRHF-UHFFFAOYSA-N
Eucaglobulin 18.23897247 498.1739331 0 HMDB0036742 0 GMBUWWLCKJYTTG-UHFFFAOYSA-N
"N-Acetyl-2,3-dihydro-1H-pyrrole" 9.637742996 111.0684152 0 HMDB0031163 0 CMFWLOPIOWBYCM-UHFFFAOYSA-N
bacteriochlorophyllide a 6.025426636 632.2492791 0 0 0 JFXNCOJBSRTSND-PFKXLOMBSA-K
Tenuazonic acid 3.257292366 197.1051548 C08511 HMDB0036074 0 CEIZFXOZIQNICU-UHFFFAOYSA-N
Mercaptoethanol 6.024818039 78.01395748 C00928 0 0 DGVVWUTYPXICAM-UHFFFAOYSA-N
formylaminopyrimidine 6.069286791 166.0854677 0 0 0 PVWNFAGYFUUDRC-UHFFFAOYSA-N
1(2H)-Isoquinolinone 8.978108368 145.052791 C06324 0 0 VDBNYAPERZTOOF-UHFFFAOYSA-N
2-{[hydroxy(5-hydroxy-1H-indol-3-yl)methylidene]amino}acetic acid 11.79835956 234.0640517 0 HMDB0134939 0 QHAVMYGKSRARTE-UHFFFAOYSA-N
Demeclocycline 10.60688573 464.0991529 0 HMDB0014756_HMDB0144089 0 FMTDIUIBLCQGJB-FOMFVERFSA-N
2-methyladenine ribotide phosphate 7.583559163 361.078869 0 0 0 DEYSCYWEHGTTSA-IOSLPCCCSA-L
Deidaclin 5.753904194 271.1056313 C08329 0 0 HBCFZAXOSTUEHA-ZSOJELSESA-N
2-Methylbutyroylcarnitine 6.04883336 245.1627097 0 HMDB00378_HMDB0000378 LMFA07070034 IHCPDBBYTYJYIL-UHFFFAOYSA-N
5'-methylthioformycin 4.818555074 297.0895672 0 0 0 MKHSXTZLSSHHQZ-UHFFFAOYSA-N
Hexylamine 12.83730825 101.1203893 C08306 HMDB0032323 0 BMVXCPBXGZKUPN-UHFFFAOYSA-N
Tetraethylammonium 11.78518884 129.1517439 C07512 0 0 CBXCPBUEXACCNR-UHFFFAOYSA-N
Ethyl beta-D-glucopyranoside 6.341735374 208.0946632 0 HMDB0029968 0 WYUFTYLVLQZQNH-UHFFFAOYSA-N
Biotin amide 7.793420792 243.104156 C01893 HMDB01458_HMDB0001458 0 XFLVBMBRLSCJAI-ZXFLCMHBSA-N
Fabianine 6.372767364 219.1623198 C09949 0 0 ZKWQRKACMGTYMH-JOYOIKCWSA-N
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 19.40310415 248.1987531 0 HMDB0032181 0 PXWCUJRVSZCPHE-UHFFFAOYSA-N
CTAB 6.022299237 283.3239081 C11275 0 0 RLGQACBPNDBWTB-UHFFFAOYSA-N
Centarol 3.027364171 255.2198384 C09632 0 0 NUXLUAXOQWMFEE-CXTNEJHOSA-N
Swainsonine 8.788064745 173.1051786 C10173 0 0 FXUAIOOAOAVCGD-WCTZXXKLSA-N
Jasminine 8.107689582 220.0849343 C09985 0 0 KSMITTDZTTZFML-LURJTMIESA-N
"2,3-Butanediol glucoside" 6.033563368 269.147487 0 HMDB0040822 0 ZLXYJEYKAQYNPV-UHFFFAOYSA-N
Nalpha-[-3-methylhex-2-enoyl]-L-glutamine 2.1753757 256.1422247 0 0 0 AUBGCRXOZPJJJG-FUOZMLNRSA-M
Labienoxime 19.42213186 209.1780573 0 HMDB0036031 0 MEJYWDUBOCZFFS-FENWIEIGSA-N
Methyl 2-diazoacetamidohexonate 10.44853117 213.1113406 C01223 0 0 OZHCMJTXDLRZPF-ZETCQYMHSA-O
POV-PG 5.930969213 582.3172915 0 0 LMGP20060015 QLZLSMOBIJWBNU-LOSJGSFVSA-N
N(alpha)-t-Butoxycarbonyl-L-leucine 6.449871551 231.1470509 C04301 0 0 MDXGYYOJGPFFJL-QMMMGPOBSA-N
Fasoracetam 6.024851375 196.1212015 C13311 0 0 GOWRRBABHQUJMX-MRVPVSSYSA-N
Avenanthramide 2s 6.176895803 376.1272044 0 HMDB0029286 0 IYRNSMDETLBKHB-ZZXKWVIFSA-N
6-Acetamido-3-aminohexanoate 9.161004766 188.1161079 C03846 0 0 MBZWIPOSTWTKSV-UHFFFAOYSA-N
4-Hydroxyglucobrassicin 11.50956253 481.0819413 C08422 0 0 CSMYCLLHRFFFLG-IRHMCKRBSA-N
6-allyl-8b-Carboxy-ergoline 8.328697925 296.1519437 0 HMDB0060782 0 YAICYXFUKKMAKO-DBQWNMKUSA-N
N-(1-Deoxy-1-fructosyl)leucine 7.644969129 293.1475271 0 HMDB0037840 0 KGTRBDVOUPALMB-PPNLDZOPSA-N
Inosyl-L-homocysteine 11.28545659 385.1057666 C03431 0 0 VNPWVMVYUSNFAW-WFMPWKQPSA-N
N-D-Glucosylarylamine 5.98361045 255.1107089 C03142 0 0 LKZGXPMJCWRGTC-RMPHRYRLSA-N
3-Indoleacetaldoxime 4.686354129 174.0793119 C02937 0 0 ZLIGRGHTISHYNH-WUXMJOGZSA-N
2-Amino-3-(1-pyrazolyl)propanoic acid 12.5186854 155.0695031 C01162 HMDB0034267 0 PIGOPELHGLPKLL-UHFFFAOYSA-N
Caribine 8.215726084 326.162512 C08522 0 0 YZJARFWVCIXVDT-DVORTUFPSA-N
"1,2,3-Tris(1-ethoxyethoxy)propane" 3.129931948 308.2199274 0 HMDB0037162 0 NSVOKCWMHBVBIU-UHFFFAOYSA-N
N-Acetyl-D-fucosamine 9.153141581 205.0953153 C15480 0 0 XOCCAGJZGBCJME-IANFNVNHSA-N
3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 6.027702177 188.0585741 0 HMDB0038633 0 IXOBWMNTICTXOJ-UHFFFAOYSA-N
fumiquinazoline F-indoline-3'-ol 8.061709239 374.1372517 0 0 0 RVQNOOJOTDDOBU-LKNMKHRSSA-O
Cichorine 3.27566736 193.0739025 C10581 0 0 ICZVDXDXJQCDOJ-UHFFFAOYSA-N
Ophthalmic acid 10.18722005 289.1273763 0 HMDB0005765_HMDB05765 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N
3-(Cystein-S-yl)acetaminophen 6.319377518 270.0674933 0 HMDB0240217 0 LLHICPSCVFRWDT-QMMMGPOBSA-N
Piperidine 6.034391636 85.08913563 C01746 HMDB0034301 0 NQRYJNQNLNOLGT-UHFFFAOYSA-N
mycaminose 9.301126561 191.1157869 0 0 0 IJUPCLYLISRDRA-ULAWRXDQSA-O
quinoline-4-carboxylate 4.441834901 173.047693 C06414 0 0 VQMSRUREDGBWKT-UHFFFAOYSA-N
Sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside 14.08431388 856.2623298 0 HMDB0041211 0 IJZGFTCXUSMUHI-UHFFFAOYSA-N
Avenic acid A 11.17539083 322.1376662 0 HMDB0030416 0 QUKMQOBHQMWLLR-UHFFFAOYSA-N
alpha-NADP+ 12.43412425 743.0757346 0 0 0 XJLXINKUBYWONI-OPDHFMQKSA-K
4-(Trimethylammonio)but-2-enoate 8.038435427 143.0946796 C04114 0 0 GUYHPGUANSLONG-SNAWJCMRSA-O
N-hydroxy-L-dihomomethionine 7.844024997 193.0772591 0 0 0 UCJWADAPVIQJLU-LURJTMIESA-M
Otonecine 8.914760378 185.1052572 C10356 0 0 GRAGROPQORVALZ-VKWJFSHESA-N
Oleoylcarnitine 3.15985583 425.3507165 0 HMDB05065_HMDB0005065_HMDB06464 LMFA07070096 ASTZXVSQSSBFOS-QHCPKHFHSA-N
N-Acetylhistidine 8.029897098 197.0800713 C02997 HMDB0032055 0 KBOJOGQFRVVWBH-UHFFFAOYSA-N
N-acetyl-O-acetylneuraminate 11.3537708 351.1171649 C03708_C04017 HMDB0060492 0 NYWZBRWKDRMPAS-CQYNJFSHSA-N
"7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol" 6.382545878 614.172928 0 0 0 ASUOGKFKMDYVPM-UHFFFAOYSA-N
acyl phosphatidylglycerol (n-C12:0) 3.600782471 792.550126 0 0 0 AJCVDIXUOBZCPE-UHFFFAOYSA-N
Muramic acid 11.06201731 251.1007822 C06470 HMDB03254_HMDB0003254 0 MSFSPUZXLOGKHJ-LEISLEKSSA-N
"erythro-(2R,3R)-dihydroxybutylamide" 6.135708343 119.0582253 C11108 0 0 LTMJJNPVAMLQGV-UHFFFAOYSA-N
Demethoxyfumitremorgin C 8.210330443 349.1784795 0 HMDB0029565 0 LQXCSIKDOISJTI-UHFFFAOYSA-N
alpha-D-desosamine 9.366195015 175.1208721 0 0 0 ZOYWWAGVGBSJDL-CWKFCGSDSA-O
FeHM 19.44440969 615.1697598 0 0 0 GGIDWJQWCUJYRY-RGGAHWMASA-L
Isopentyl beta-D-glucoside 3.387350019 267.1682103 0 HMDB0034750 0 PPOCTRFLRHRTTR-UHFFFAOYSA-N
Aloesol 7-glucoside 11.2946907 396.142589 0 HMDB0040565 0 OUFZAUOJAQUDOD-UHFFFAOYSA-N
Cysteinyl-Hydroxyproline 8.069291687 234.0673506 0 HMDB0028776 0 JQNFSWJEERESHM-UHFFFAOYSA-N
3-Methyleneoxindole 6.074688628 145.0528087 C02796 0 0 IGXUUWYVUGBMFT-UHFFFAOYSA-N
Montecristin 2.179463323 574.4962879 0 HMDB0029795 0 ULFROYYCMRNCTL-ACNZRUBCSA-N
(3-Arylcarbonyl)-alanine 6.029334026 193.0739657 C03450 0 0 QXRCVKLRAOSZCP-UHFFFAOYSA-N
PC(P-32:0) 2.706342506 717.565927 0 HMDB0011232 0 VKQPPRFFLYKMPX-JIRBQVQQSA-N
Methocarbamol 3.44260487 241.0950152 0 HMDB0014567 0 GNXFOGHNGIVQEH-UHFFFAOYSA-N
Agaritinal 6.033840919 265.1063889 0 HMDB0040694 0 OLPOUQMVOMXOGV-UHFFFAOYSA-N
Stearoylcarnitine 3.169128342 427.3662205 0 HMDB0000848_HMDB00848 LMFA07070008_LMFA07070051 FNPHNLNTJNMAEE-HSZRJFAPSA-N
1-Caffeoyl-4-deoxyquinic acid 11.25352315 338.1008044 C10432 0 0 IQRPXVABWMLCMZ-LOMYTOQZSA-N
11-nitro-1-undecene 3.248960431 199.1572046 0 HMDB0062669 0 QSFROPSPQWQTKU-UHFFFAOYSA-N
N-Acetyllactosamine 10.18573766 383.142867 C00611 HMDB0001542_HMDB01542 0 KFEUJDWYNGMDBV-LODBTCKLSA-N
"2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine" 6.03066747 420.1534615 C06446 0 0 GSCFVSZRSAIVET-UHFFFAOYSA-N
N-Methylalanine 7.973763869 103.0632898 C02721 HMDB0094692 0 GDFAOVXKHJXLEI-VKHMYHEASA-N
Lycoflexine 5.558142365 275.1885094 C09879 0 0 SJIMDGIDDDGXLI-OSRSDYAFSA-N
"2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one" 6.026823595 199.0844787 0 HMDB0035177 0 OISIGIMXBVOALX-UHFFFAOYSA-N
Allopurinol 11.70690983 136.0385291 D00224 HMDB0014581 0 OFCNXPDARWKPPY-UHFFFAOYSA-N
PA-PI 7.567531268 759.4166926 0 0 LMGP20050013 GASSMURBTFATAP-ZLRASOHFSA-N
Bis(2-ethylhexyl)phthalate 3.539084721 390.2771083 C03690 0 0 BJQHLKABXJIVAM-UHFFFAOYSA-N
PC(P-36:2) 2.564579361 769.5972773 0 HMDB0011334_HMDB0011301_HMDB0011333_HMDB0011300 0 WBQMXDUFWFHART-DZZHLSRZSA-N
Pyrene 2.764782609 202.0782084 C14335 HMDB0042002 0 BBEAQIROQSPTKN-UHFFFAOYSA-N
flutolanil 6.02443517 323.1134287 0 0 0 PTCGDEVVHUXTMP-UHFFFAOYSA-N
dioctylamine 5.986406357 241.2769787 0 0 0 LAWOZCWGWDVVSG-UHFFFAOYSA-O
PC(P-36:1) 2.926676078 771.6127752 0 HMDB0011299_HMDB0011267_HMDB0011332_HMDB0011268 0 QZOQBILZVZLLKA-VXUWBODBSA-N
Quinaldic acid 5.987407684 173.0477021 C06325 HMDB0000842_HMDB00842 0 LOAUVZALPPNFOQ-UHFFFAOYSA-N
hydroxyisovaleroyl carnitine 7.803356628 261.1576837 0 HMDB0062555 LMFA07070073 DHRNMNHPSWBJEN-UHFFFAOYSA-N
3-nitro-2-pentanol 6.02230623 133.073906 0 0 0 CHOTTWGZEKCPHA-UHFFFAOYSA-N
9'-Carboxy-alpha-chromanol 2.321239588 390.27709 0 HMDB12866_HMDB0012866 0 CUGVBZDXUTZXJO-GCIQOJCMSA-N
6-Methyltetrahydropterin 7.955969162 181.0963654 0 HMDB0002249_HMDB02249 0 HWOZEJJVUCALGB-UHFFFAOYSA-N
5'-methoxy-6'-chloroarmillane 10.65650162 468.1907434 0 0 0 CDZOUKIQVOWDFN-DRCOUIQZSA-N
Cohibin C 2.192826799 576.5120123 0 HMDB0035397 0 HVFRQLAWDLEDRL-FLFQWRMESA-N
benzalkonium 6.017761019 303.2926354 0 0 0 CYDRXTMLKJDRQH-UHFFFAOYSA-N
"cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)" 5.415137439 715.5158462 0 0 0 DTFRUHREBAYLCS-UHFFFAOYSA-N
5-Nitro-2-(3-phenylpropylamino)benzoic acid 6.021448288 300.1110242 C13705 0 0 WBSMIPAMAXNXFS-UHFFFAOYSA-N
DL-2-Aminooctanoic acid 9.876241726 159.1259784 0 HMDB0000991_HMDB00991 LMFA01100056 AKVBCGQVQXPRLD-UHFFFAOYSA-N
Homoglutathione 9.871144918 321.0995276 C04544 HMDB0029395 0 HKBNQXMLSMKLJV-UHFFFAOYSA-N
Nicotinamide hypoxanthine dinucleotide 10.74195333 664.093582 C04423 0 0 DGVSIBCCYUVRNA-NNYOXOHSSA-O
piperidine-3-carboxylate 15.15471666 129.0789937 0 0 0 XJLSEXAGTJCILF-UHFFFAOYSA-N
Ethyl -3-hydroxybutyrate 3.457730569 132.078644 C03499 HMDB0040409 0 OMSUIQOIVADKIM-UHFFFAOYSA-N
3-tert-Butyl-5-methylcatechol 6.014537409 197.1415854 C03929 0 0 YKYXORJDSTUCTN-UHFFFAOYSA-N
Barbinine 2.668802081 666.314314 C08662 0 0 VBFGMIUWGBSAGV-FIOMUTMBSA-N
Heliamine 9.000524351 193.1102896 C09460 0 0 CEIXWJHURKEBMQ-UHFFFAOYSA-N
triethylene glycol 4.228002803 150.0892387 0 0 0 ZIBGPFATKBEMQZ-UHFFFAOYSA-N
Arg-OEt 15.0618138 202.1429813 C01404 0 0 AKGWUHIOEVNNPC-LURJTMIESA-N
Octylamine 7.586772198 129.1517837 C01740 0 0 IOQPZZOEVPZRBK-UHFFFAOYSA-N
PC(P-34:1) 2.610126805 743.582447 0 HMDB0011234_HMDB0011298_HMDB0011235_HMDB0011331 0 OKKXTXQOJMLVPP-JLFFLFAUSA-N
Tetraethylene glycol 5.5930535 194.1154492 0 HMDB0094708 0 UWHCKJMYHZGTIT-UHFFFAOYSA-N
Lotaustralin 9.787310079 261.1213245 C08334 HMDB0033865 0 WEWBWVMTOYUPHH-UHFFFAOYSA-N
Isonicotineamide 10.51545554 122.0480212 C02421 0 0 VFQXVTODMYMSMJ-UHFFFAOYSA-N
Lenticin 6.618135676 246.1368911 C09213 HMDB0061115 0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N
Hexaethylene glycol 3.443156274 299.1943698 0 HMDB0061822 0 IIRDTKBZINWQAW-UHFFFAOYSA-N
2-Pyrrolidinone 11.45107079 85.05277562 C11118 HMDB02039_HMDB0002039 0 HNJBEVLQSNELDL-UHFFFAOYSA-N
pentaethylene glycol 3.449552091 238.1416498 0 0 0 JLFNLZLINWHATN-UHFFFAOYSA-N
Fenugreekine 10.46781591 663.1091604 0 HMDB0039421 0 LFERELMXERXKKQ-KMXXXSRASA-N
2-methylphosphinoyl-2-hydroxyacetate 11.23347147 183.0658958 0 0 0 DHSVEJKJFFGGGI-UHFFFAOYSA-N
15(R)-hydroperoxy-EPE 8.271131939 238.0986084 0 HMDB0062295 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N
METABOLITES_END
#END