#METABOLOMICS WORKBENCH Ghizal_20220317_163621 DATATRACK_ID:3130 STUDY_ID:ST002108 ANALYSIS_ID:AN003449 PROJECT_ID:PR001335
VERSION 1
CREATED_ON March 18, 2022, 8:02 am
#PROJECT
PR:PROJECT_TITLE Genetic and chemical validation of Plasmodium falciparum aminopeptidase PfA-M17
PR:PROJECT_TITLE as a drug target in the hemoglobin digestion pathway
PR:PROJECT_SUMMARY Plasmodium falciparum, the causative agent of malaria, continues to remain a
PR:PROJECT_SUMMARY global health threat since these parasites are now resistant to all anti-malaria
PR:PROJECT_SUMMARY drugs used throughout the world. Accordingly, drugs with novel modes of action
PR:PROJECT_SUMMARY are desperately required to combat malaria. P. falciparum parasites infect human
PR:PROJECT_SUMMARY red blood cells where they digest the hosts main protein constituent,
PR:PROJECT_SUMMARY hemoglobin. Leucine aminopeptidase PfA-M17 is one of several aminopeptidases
PR:PROJECT_SUMMARY that have been implicated in the last step of this digestive pathway. Here we
PR:PROJECT_SUMMARY utilize both reverse genetics and a compound specifically designed to inhibit
PR:PROJECT_SUMMARY the activity of PfA-M17 to show that PfA-M17 is essential for P. falciparum
PR:PROJECT_SUMMARY survival as it provides parasites with free amino acids for growth, many of
PR:PROJECT_SUMMARY which are highly likely to originate from hemoglobin. We further show that our
PR:PROJECT_SUMMARY inhibitor is on-target for PfA-M17 and has the ability to kill parasites at
PR:PROJECT_SUMMARY nanomolar concentrations. Thus, in contrast to other hemoglobin-degrading
PR:PROJECT_SUMMARY proteases that have overlapping redundant functions, we validate PfA-M17 as a
PR:PROJECT_SUMMARY potential novel drug target.
PR:INSTITUTE Monash University
PR:LAST_NAME Siddiqui
PR:FIRST_NAME Ghizal
PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia
PR:EMAIL ghizal.siddiqui@monash.edu
PR:PHONE 99039282
#STUDY
ST:STUDY_TITLE Genetic and chemical validation of Plasmodium falciparum aminopeptidase PfA-M17
ST:STUDY_TITLE as a drug target in the hemoglobin digestion pathway (Part 3)
ST:STUDY_SUMMARY Plasmodium falciparum, the causative agent of malaria, continues to remain a
ST:STUDY_SUMMARY global health threat since these parasites are now resistant to all anti-malaria
ST:STUDY_SUMMARY drugs used throughout the world. Accordingly, drugs with novel modes of action
ST:STUDY_SUMMARY are desperately required to combat malaria. P. falciparum parasites infect human
ST:STUDY_SUMMARY red blood cells where they digest the hosts main protein constituent,
ST:STUDY_SUMMARY hemoglobin. Leucine aminopeptidase PfA-M17 is one of several aminopeptidases
ST:STUDY_SUMMARY that have been implicated in the last step of this digestive pathway. Here we
ST:STUDY_SUMMARY utilize both reverse genetics and a compound specifically designed to inhibit
ST:STUDY_SUMMARY the activity of PfA-M17 to show that PfA-M17 is essential for P. falciparum
ST:STUDY_SUMMARY survival as it provides parasites with free amino acids for growth, many of
ST:STUDY_SUMMARY which are highly likely to originate from hemoglobin. We further show that our
ST:STUDY_SUMMARY inhibitor is on-target for PfA-M17 and has the ability to kill parasites at
ST:STUDY_SUMMARY nanomolar concentrations. Thus, in contrast to other hemoglobin-degrading
ST:STUDY_SUMMARY proteases that have overlapping redundant functions, we validate PfA-M17 as a
ST:STUDY_SUMMARY potential novel drug target.
ST:INSTITUTE Monash University
ST:LAST_NAME Siddiqui
ST:FIRST_NAME Ghizal
ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia
ST:EMAIL ghizal.siddiqui@monash.edu
ST:PHONE 99039282
#SUBJECT
SU:SUBJECT_TYPE Cultured cells
SU:SUBJECT_SPECIES Plasmodium falciparum
SU:TAXONOMY_ID 5833
#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 - 71_irbcs_p_1 cell_type:iRBC | treatment:Compound 3 RAW_FILE_NAME=71_irbcs_p_1
SUBJECT_SAMPLE_FACTORS - 71_irbcs_p_2 cell_type:iRBC | treatment:Compound 3 RAW_FILE_NAME=71_irbcs_p_2
SUBJECT_SAMPLE_FACTORS - 71_irbcs_p_3 cell_type:iRBC | treatment:Compound 3 RAW_FILE_NAME=71_irbcs_p_3
SUBJECT_SAMPLE_FACTORS - 71_irbcs_p_4 cell_type:iRBC | treatment:Compound 3 RAW_FILE_NAME=71_irbcs_p_4
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_1 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_1
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_2 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_2
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_3 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_3
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_4 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_4
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_5 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_5
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_6 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_6
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_7 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_7
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_8 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_8
SUBJECT_SAMPLE_FACTORS - DMSO_iRBC_p_9 cell_type:iRBC | treatment:DMSO RAW_FILE_NAME=DMSO_iRBC_p_9
#COLLECTION
CO:COLLECTION_SUMMARY Pf3D7 cultures underwent double sorbitol synchronization 14 h apart, followed by
CO:COLLECTION_SUMMARY further incubation for 28-42 h to achieve the desired trophozoite stage (28 hpi)
CO:COLLECTION_SUMMARY at 6% parasitaemia and 2% hematocrit. Infected RBCs (2x108) were treated with
CO:COLLECTION_SUMMARY 10x the EC50 of compound 3 for 1 h, after which metabolites were extracted.
CO:COLLECTION_SUMMARY During the drug incubation period parasites were at 37°C under a gas atmosphere
CO:COLLECTION_SUMMARY of 94% N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min,
CO:COLLECTION_SUMMARY the supernatant was removed, and the pellet washed in 500 µL of ice-cold PBS.
CO:COLLECTION_SUMMARY Samples were again centrifuged at 650 g for 3 min and pellets were resuspended
CO:COLLECTION_SUMMARY in 150 µL of ice-cold extraction buffer (100% methanol) and quickly
CO:COLLECTION_SUMMARY resuspended. The samples were then incubated on a vortex mixer for 1 h at 4°C
CO:COLLECTION_SUMMARY before being centrifuged at 17,000 g for 10 min; from this 100 µL of
CO:COLLECTION_SUMMARY supernatant was collected and stored at -80°C until analysis. For each sample,
CO:COLLECTION_SUMMARY another 10 µL was collected and pooled, to serve as a quality control (QC)
CO:COLLECTION_SUMMARY sample.
CO:SAMPLE_TYPE Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY Pf3D7 cultures underwent double sorbitol synchronization 14 h apart, followed by
TR:TREATMENT_SUMMARY further incubation for 28-42 h to achieve the desired trophozoite stage (28 hpi)
TR:TREATMENT_SUMMARY at 6% parasitaemia and 2% hematocrit. Infected RBCs (2x108) were treated with
TR:TREATMENT_SUMMARY 10x the EC50 of compound 3 for 1 h, after which metabolites were extracted.
TR:TREATMENT_SUMMARY During the drug incubation period parasites were at 37°C under a gas atmosphere
TR:TREATMENT_SUMMARY of 94% N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min,
TR:TREATMENT_SUMMARY the supernatant was removed, and the pellet washed in 500 µL of ice-cold PBS.
TR:TREATMENT_SUMMARY Samples were again centrifuged at 650 g for 3 min and pellets were resuspended
TR:TREATMENT_SUMMARY in 150 µL of ice-cold extraction buffer (100% methanol) and quickly
TR:TREATMENT_SUMMARY resuspended. The samples were then incubated on a vortex mixer for 1 h at 4°C
TR:TREATMENT_SUMMARY before being centrifuged at 17,000 g for 10 min; from this 100 µL of
TR:TREATMENT_SUMMARY supernatant was collected and stored at -80°C until analysis. For each sample,
TR:TREATMENT_SUMMARY another 10 µL was collected and pooled, to serve as a quality control (QC)
TR:TREATMENT_SUMMARY sample.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Pf3D7 cultures underwent double sorbitol synchronization 14 h apart, followed by
SP:SAMPLEPREP_SUMMARY further incubation for 28-42 h to achieve the desired trophozoite stage (28 hpi)
SP:SAMPLEPREP_SUMMARY at 6% parasitaemia and 2% hematocrit. Infected RBCs (2x108) were treated with
SP:SAMPLEPREP_SUMMARY 10x the EC50 of compound 3 for 1 h, after which metabolites were extracted.
SP:SAMPLEPREP_SUMMARY During the drug incubation period parasites were at 37°C under a gas atmosphere
SP:SAMPLEPREP_SUMMARY of 94% N2, 5% CO2 and 1% O2. All samples were centrifuged at 650 g for 3 min,
SP:SAMPLEPREP_SUMMARY the supernatant was removed, and the pellet washed in 500 µL of ice-cold PBS.
SP:SAMPLEPREP_SUMMARY Samples were again centrifuged at 650 g for 3 min and pellets were resuspended
SP:SAMPLEPREP_SUMMARY in 150 µL of ice-cold extraction buffer (100% methanol) and quickly
SP:SAMPLEPREP_SUMMARY resuspended. The samples were then incubated on a vortex mixer for 1 h at 4°C
SP:SAMPLEPREP_SUMMARY before being centrifuged at 17,000 g for 10 min; from this 100 µL of
SP:SAMPLEPREP_SUMMARY supernatant was collected and stored at -80°C until analysis. For each sample,
SP:SAMPLEPREP_SUMMARY another 10 µL was collected and pooled, to serve as a quality control (QC)
SP:SAMPLEPREP_SUMMARY sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME ZIC-pHILIC column equipped with a guard (5 μm, 4.6 × 150 mm,
CH:COLUMN_NAME SeQuant®, Merck)
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS Metabolite detection was performed using a high-resolution Q Exactive MS
MS:MS_COMMENTS (ThermoFisher) in both positive and negative ionisation modes. The PBQC sample
MS:MS_COMMENTS was run periodically throughout each LC-MS batch to monitor signal
MS:MS_COMMENTS reproducibility and support downstream metabolite identification. Extraction
MS:MS_COMMENTS solvent blank samples were also analysed to identify possible contaminating
MS:MS_COMMENTS chemical species. To aid in metabolite identification, approximately 250
MS:MS_COMMENTS authentic metabolite standards were analysed prior to each LC-MS batch and their
MS:MS_COMMENTS peaks and retention time manually checked using the ToxID software
MS:MS_COMMENTS (ThermoFisher). Metabolomics data were analysed using the IDEOM workflow (Creek
MS:MS_COMMENTS et al. 2012). Briefly, the IDEOM processing pipeline uses msconvert for
MS:MS_COMMENTS conversion of raw files to mzXML files and split polarity, XCMS to extract raw
MS:MS_COMMENTS peak intensities and mzMatch to align samples, filter noise, fill missing peaks
MS:MS_COMMENTS and annotate related peaks. Manual assessment of spiked internal standards,
MS:MS_COMMENTS total ion chromatograms and median peak heights ensured signal reproducibility
MS:MS_COMMENTS and allowed exclusion of outlier samples. LC MS peak heights representing
MS:MS_COMMENTS metabolite abundances were normalised by median peak height. High confidence
MS:MS_COMMENTS metabolite identification (MSI level 1) was made by matching accurate mass and
MS:MS_COMMENTS retention time to authentic metabolite standards. Putative identifications (MSI
MS:MS_COMMENTS level 2) for metabolites lacking standards were based on exact mass and
MS:MS_COMMENTS predicted retention times.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS relative intensity
MS_METABOLITE_DATA_START
Samples 71_irbcs_p_1 71_irbcs_p_2 71_irbcs_p_3 71_irbcs_p_4 DMSO_iRBC_p_1 DMSO_iRBC_p_2 DMSO_iRBC_p_3 DMSO_iRBC_p_4 DMSO_iRBC_p_5 DMSO_iRBC_p_6 DMSO_iRBC_p_7 DMSO_iRBC_p_8 DMSO_iRBC_p_9
Factors cell_type:iRBC | treatment:Compound 3 cell_type:iRBC | treatment:Compound 3 cell_type:iRBC | treatment:Compound 3 cell_type:iRBC | treatment:Compound 3 cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO cell_type:iRBC | treatment:DMSO
Malonic semialdehyde 206566.5781 287964.1563 302496.875 194619.2969 248287.9844 323221.9688 277052.5938 420295.0313 371413.6875 365375.3438 220826.9219 280007 189339.8438
3-Hydroxypropenoate 54246.61719 119660.8438 170041.6094 102989.5938 104912.4219 148859.6094 168086.625 295166.9375 308328.3438 223737.4375 59462.70703 105423.25 87589.52344
Pyruvic acid 47351.03125 95691.67188 87032.28906 25474.88086 41452.38281 81006.60938 42562.03125 177628.9688 63258.05078 110028.7188 66122.14063 101774.6797 41311.98438
Lactic acid 3969823 2672750.25 6995493.5 1436307.25 1782547.625 3362834.5 2316663 7545603.5 6698687.5 8493017 6216986.5 2881176.25 1709005.75
Phosphoramidate 321259.6875 399564.5313 544361.1875 454657.8125 373561.8125 421461.5313 441965.5938 521737.4375 486955.2188 452300.8438 420973.1875 400489.4375 407139.5313
Hydrogen phosphate 13400000 14700000 17700000 13900000 13700000 15200000 19200000 21800000 19500000 16700000 16000000 15300000 14400000
Hexanal 58943.82422 231798.2344 238148.1563 167084.7344 186570.6563 128408.1953 100885.9922 185365.8281 211571.125 130621.6875 91130.96094 218274.375 119794.875
Acetoacetic acid 95879.47656 352951.9375 520167.2813 365371.9375 134669.8906 287948.9063 367636.4063 414148.4688 434913.7813 307721.1563 113439.2422 313047.8125 332333.7813
Hydroxypyruvic acid 0 26218.08008 40267.08984 26948.84375 20170.5957 28333.37891 53039.23438 183249.4531 276683.5313 158458.1406 46597.94922 48801.30078 17021.55078
Glyceric acid 63618.68359 72443.98438 99223.6875 57328.90625 62337.19141 97797.13281 87372.75781 84196.07813 108980.4688 158762.875 85270.17188 70901.35938 48631.39453
Imidazole-4-acetaldehyde 78270.96875 82402.14844 71852.46875 48421.39844 57610.14844 64241.65625 63120.29688 68736.07031 51712.24609 74209.03125 98401.125 102752.6797 46182.9375
selenium dioxide 502862.6875 375910.6875 609790.375 658091.625 578295.3125 544410.6875 514565.9375 533911.875 513269.5938 539772 537964.5625 581983.125 539366
Monomethyl sulfate 29687.0918 36012.25781 61579.91406 18747.08008 33137.64063 0 116249.1094 122477.1094 42399.22656 64464.6875 55743.75391 39972.15625 14510.80664
Hydroxymethylphosphonate 277554.875 216675.625 369784.3438 248674.2656 236206.1094 229982.7031 321182.0313 475197.6563 510352.9688 438798.9063 319820.0313 239204.7031 237111.9219
Uracil 115125.6484 427501.2188 1223411.375 893811.6875 49620.74609 64613.08594 119892.0078 150463.9219 191985.7188 191174.5781 123349.2813 363232.8438 871554.5
2-Hydroxy-2,4-pentadienoate 218117.7656 563469.8125 516568.4375 463467.8438 1259472.75 421542.8438 957682.6875 902945.1875 2873216.25 2452936 245395.7188 1966622.25 473290.875
Formylpyruvate 66131.625 226445.6094 591816.75 503191.9375 465498.7813 397840.9063 623746.25 568802.6875 448480.4688 492884.125 78421.67188 310304.4063 542591.6875
Succinic acid 132038.9375 167379 204678.4844 132237.3281 184250.25 289879.625 183146 238973.2656 599341 312715.0938 172352.2969 193363.5781 147417.75
Erythrulose 122831.9609 317202.9063 402095.375 322657.75 1014111.625 321655.5 759469 684526.125 2276621.25 1950248.25 188221.3281 1626722.875 346394.5625
Threose 82557.58594 166471.0156 139572.4219 169838.0313 137867.9688 146758.625 521700.4375 80840.23438 240069.3281 231187.1406 148202.8281 209110.625 137848
Erythrose 55969.44922 88326.83594 85087.88281 53158.38672 52805.90234 111096.2266 79187.82813 105070.6563 168257 154360.1094 70719.10156 81747.09375 67460.28906
Taurine 754061.6875 2702391 2839246.5 1557805 1292458.25 1672765.5 2549698.25 3851124.75 6868530.5 4883545 791075.6875 4719115.5 1465752.875
2-Hydroxyethanesulfonate 44812.48828 84050.72656 282442.9375 163385.6406 135691.3594 82441.01563 217032.1406 262689.5625 210666.4375 58728.21875 62595.78125 82084.10156 121093.5625
2-(Methylthio)pyrazine 294925.875 742267.0625 140217.375 116278.4609 57407.82813 696290.0625 160913 118875.0078 207673.9219 190784.25 453720.8125 507404.4063 151267.5
Thymine 71147.78906 61469.88281 102749.5 56538.60547 71462.64063 70611.69531 48143.12891 98444.1875 61699.13672 59728.53516 101848.5078 69393.63281 73017.875
2-octenal 447497.4375 974169.9375 1742932.625 775595.75 1623845.125 386775.4688 280037.7813 1236411.875 1334892.75 979668.6875 732439.4375 1464477.75 632137.6875
Pyroglutamic acid 5292446 4304880 8287418.5 4525243 4935885.5 6228787 5744660 7211201.5 7686951 6752675 7903829.5 4939913.5 4334696.5
4-Oxoproline 938990.25 905444.375 1211435.125 856210.625 767133.8125 735632.1875 2655553 981007.875 867260.875 2549210.75 1082844.5 892600.1875 853501.375
Itaconic acid 35651.57031 68157.46875 83089.14063 57452.98047 43208.07813 64666.33984 65971.0625 104309.375 142670.4063 88620.82813 46045.09766 62432.71875 49239.52344
2,5-Dioxopentanoate 69570.55469 103832.6016 111281.25 71436.89063 87313.25781 111416.7813 113270.9688 151119.6875 142670.4063 131388.5781 81117.72656 92583.6875 74681.57813
Ketoleucine 900852.4375 496025.3438 385651.9375 328298.2188 217154.6719 196804.4375 264032.6875 432453.4688 426821.375 438762.0625 1509608.5 692220 336376.125
3-hydroxy-3-methyl-2-oxo-butanoic acid 48952.46875 63331.63672 70278.46094 53692.83984 52003.47266 61228.87891 72672.79688 101862.8047 74723.10938 67070.01563 60137.80859 60672.85938 60674.36719
4-Hydroxy-2-oxopentanoate 46039.66016 94028.04688 117018.7969 64504.88281 69139.17188 124869.5547 68534.39063 120783.1641 166474.9219 113932.8828 54837.25391 96069.9375 65392.34375
2-Acetolactate 91731.3125 167222.625 139399.5156 155281.9844 353103.3438 172970.5156 353855.0313 362555.8438 827559.8125 606089.8125 96104.98438 669811.375 136621.5
(2R,4S)-2,4-Diaminopentanoate 274813.375 293410.75 402571.0938 310580.5313 226351.2969 196376.5781 439320.375 471967.8125 392109.25 321338.0313 342479.3125 263505.75 270127.3125
Aspartic acid 5114865.5 20200000 54300000 47400000 55300000 40100000 58900000 51900000 40500000 42800000 5896650.5 24800000 47200000
Malic acid 5537451.5 6933720.5 7967870.5 4419446.5 5465992.5 8274641.5 5089227.5 8965038 24900000 13900000 6390958.5 7533489 5149260
2,3,4-trihydroxy-butanoic acid 1319469 2219631.25 2377535.25 760223.25 1814223.75 2867688.25 2702973 6219420 7514471.5 3897262.25 1407640.625 1927370.125 1112723.5
Erythronic acid 156243.0156 858148.375 885990.0625 385163.8125 422156.5938 1042673.688 907834.625 2813894.75 3286805 1871264.25 174881.7031 928440.25 342482.25
1-carboxymethylpyridinium 95764.23438 110643.125 178797.4375 175577.2813 127656.8906 93657.39844 121700.9531 195299.6094 211593.0781 228252.3438 103405.6172 96194.78906 203615.8594
Urocanic acid 424449.875 402839.3125 373116.2188 254356.0938 285834.9375 329743.0938 302190.3125 325739.6875 291788.8438 348285.9375 477660.5625 435351.3125 221001.7188
Trigonelline 18400000 14800000 29300000 20900000 19900000 16300000 22800000 23500000 19800000 23500000 23100000 18900000 19000000
beta-methylenecyclopropyl pyruvate 81917.29688 58545.83984 86963.44531 105303.25 75850.85156 60642.83984 102731.625 95877.03125 94426.32031 101831.1016 121730.7031 74175.74219 78393.24219
2-Octenoic acid 46466.46875 31611.30273 93431.86719 52472.16406 60922.62109 53466.98438 76329.32031 108235 156458.9063 55211.85156 45667.23828 38543.41406 63588.26563
N-Nitrosoproline 127130.5781 193773.6875 240587.7188 177883.6875 130353.125 160131.1875 274596.2188 198011.5156 121442.8281 245234.7344 122549.6016 223294.2813 170413.6563
2-hydroxyparaconate 2590343 1329991.75 656250.75 481548.8125 1164014.625 3843167.25 289236.3125 2313689.5 5039797.5 2163450.25 3834115.25 1287328.625 685476.625
2-Aceto-2-hydroxybutanoic acid 249258.0781 296717.4063 255396.0469 258116.9844 244252.2188 292366.1563 291068 230109.125 282109.0938 257730.9219 291802.1875 280264.1875 259892.8594
Fagomine 21078.42578 34547.80469 62553.76953 30099.74609 20278.87891 28439.31055 49625.25 129010.8516 74680.64063 38706.82813 24008.1582 30274.6875 32617.27148
2-Hydroxyglutaric acid 18200000 13000000 6569185 4227926.5 8920703 7610310.5 4667909.5 11700000 17000000 17900000 26000000 13400000 5225687.5
3-carboxy-2,3-dihydroxypropanoate 224612.6406 242820.1563 218854.1094 194232.9531 204026.3594 222177.5469 396227.9063 486960.1875 211464.125 214603.2188 201912.75 202026.0469 190300.1094
Arabinose 127478.5469 208470.1719 287344.6563 177691.5469 262713.7813 210302.375 287310.8438 386444.4688 662193.3125 488931.875 124846.6797 405247.8125 176575.5938
Ribulose 127478.5469 165209.5 174265.0469 153021.3125 360342.5625 169265.5625 302738.5313 288093.375 658150.3125 650992.125 155536.7969 480568.875 137004.9375
Xylose 48853.93359 248601.3906 304847.25 144847.3125 99393.96094 253973.25 289363.9375 865793.625 628036.625 362177.4375 67018.14844 229070.5313 144546.1094
Ribose 590946.5625 628499.5 838690.375 808716.0625 715545.6875 569764.0625 1409951.75 1007706.313 675039.5 1105155.125 748060 628437.375 764352.75
Hydrocinnamic acid 15682.9541 18739.83008 21578.56836 23233.4043 62229.23828 52491.02734 12703.49316 20445.85352 85938.17969 605091.4375 19583.45117 14595.39941 10770.0166
4-Hydroxyphenylacetaldehyde-oxime 118189.5469 123273.2969 169621.0938 109909.1953 99198.58594 139809.3906 164506.4844 129274.8828 120316.1641 55589.21875 65226.00391 179363.2031 106016.3047
N-Acetoxyarylamine 80190.08594 67458.47656 98514.71875 77009.44531 60825.01172 60034.23828 95647.41406 72609.85938 83633.60156 118860.5 102864.2813 96604.64844 125652.1641
Arabitol 141744.4063 171097.1406 81410.70313 128787.4219 97350.91406 125172.7031 215647.9375 82415 108004.7578 275097.5313 184498.3438 144872.5625 115421.4141
Dopamine 1463120.75 893701.125 1161422.125 1160164.25 1094914.75 1018913.938 1207393 1368532 1086863.875 1428485 1303282 1237293.25 1184811.5
cyclo(glycyl-L-prolyl) 27658.88086 64634.21094 82490.77344 40725.79688 68113.625 97994.71875 105422.6406 50134.32031 28677.28906 81759.34375 38747.69922 43050.14453 46489.05469
Orotic acid 81709.79688 19247.89453 32750.05273 31861.30664 53193.74219 48511.75781 0 0 0 59361.71484 122603.5547 33775.82813 29289.19727
Allantoin 7721.337402 38192.19531 60642.03125 16604.19922 7460.804688 50841.26563 42270.6875 96080.95313 226918.5781 40526.76172 16281.86816 43931.55859 16428.10547
Alanyl-D-alanine 134309.8125 126114.6406 135893.1563 94707.5625 16119.17871 17378.42578 19313.4082 26508.42773 33150.41016 22877.46094 10537.63379 16235.98926 8325.969727
Hydroxyoctanoic acid 69237.14063 71293.24219 82616.60156 75171.89844 53488.54297 42095.18359 76727.29688 78036.8125 76937.89844 91930.85156 68263.36719 121116.6719 54856.43359
A-Ketoglutaric acid oxime 31838.78125 30810.60547 94415.76563 54565.54688 85016.65625 30926.5293 109924.8516 105803 55667.875 87140.03906 119343.7969 37318.79688 44050.86328
2-Hydroxy-2-ethylsuccinic acid 102083.5078 235257.8906 215903.0313 111622.7266 105397.625 317082.6563 166180.2813 158525.8906 335320.2813 167481.0156 122693.7656 244984.6406 109986.8359
2-Dehydro-D-xylonate 32402.9375 52471.08203 43238.35938 12597.33008 43236.48828 61704.08594 71593.09375 126542.875 119395.8125 97180.67969 42827.81641 39760.02734 30418.31055
Rhamnose 76024.28125 118575.7891 180664.4844 90247.96875 97239.79688 108170.7109 133259.6875 210316.125 166351.375 167756.5156 84977.44531 102974.4375 94912.53125
4-Pyridoxolactone 116512.1797 130179.4531 148633.1094 121358.2656 169606.2813 172720.8594 194755.9375 182603.5313 223298.1875 205604 172687.2344 197481.6563 171228.1406
Arabinonate 806154.5 941666.625 1197494.375 808154.125 1487761.125 1364937.125 1642667.875 2238003.25 732657.375 734859.1875 605759.5 859070.25 821399.6875
2,3,4,5-Tetrahydroxypentanoic acid 677207.9375 1338703 803538.5625 808154.125 853388.5625 1682054.875 2431174.25 3576279.5 1439504.125 836129.8125 806348.375 1359362.25 415524.6563
3-Phosphonopyruvate 21153.31836 19862.40039 219245.7656 72292.24219 0 41903.95703 46699.32813 374749.5 55159.85938 92346.75 30076.11523 29493.24219 31294.8125
Phosphoenolpyruvic acid 377392.7813 299015.4375 283517.9375 364301.9063 354417.6563 270713.9375 517875.7813 315640.5313 535216.125 664234.3125 433147.5938 356892.8438 416893.5625
hydroxypyruvaldehyde phosphate 31952.26953 18410.12305 87343.92188 37643.19922 29349.48047 18886.99219 211625.6094 227238 289376.625 189117.3438 31814.96875 36040.91016 31383.60938
Cysteic acid 14371.34277 34458 125841.2734 75915.6875 45369.59766 82710.91406 98916.39063 124121.5391 158817.4063 70383.16406 16638.40625 23198.89063 66181.28906
Phosphodimethylethanolamine 55678.89063 13543.40137 16846.21875 57588.41797 47657.34375 36776.05859 27542.5332 21203.55664 77045.01563 109393.6484 60955.75 27871.82422 48036.85938
Dihydroxyacetone phosphate 1343040.375 1637655.625 2661645.75 2130727.5 1380722.5 1240681 15900000 1951519.75 11100000 12600000 1767592.75 1931610.625 1680134.375
Tetrahydrodipicolinate 144162.6406 113294.0781 179358.4688 151209.2188 216186.7969 118424.0078 161189.4063 228925.0156 180903.2031 216666.3125 184490.4688 128370.75 107257.7656
Glycerol 3-phosphate 2816613.25 2366515 2885555 4446343.5 4864930.5 1834523.375 8596700 2426758 3338651.25 4388101.5 3343263 2333382.75 4186628.25
Hydantoin-5-propionic acid 408854.0313 397307.4688 416741.2813 298923.5313 207146.1719 330637.9688 283288.7188 453090.875 663104.8125 353696.5 385841.9375 324782.75 251882.0625
Quinaldic acid 183390.2344 144403.4688 319864.9688 188605.2969 273944.75 43174.46875 311762.4375 369141.5313 815950.25 269448.2813 67957.08594 174767.5781 190004.1875
Dehydroascorbic acid 57526.64453 152715.5781 88427.85938 35582.27344 67510.19531 236871.6406 121845.3672 320209.9063 716162.25 224559.6719 68353.13281 160017.5625 43859.26563
N-Acetyl-L-aspartic acid 56501.26953 108457.8359 120376.8828 78301.02344 62152.13672 68945.25781 132442.0469 229281.0469 276306 235082.6719 85105.83594 110430.5469 90165.76563
Ureidosuccinic acid 1242644 471778.4375 745365.8125 1331225.625 1352848.75 518622.4688 856214.125 501653.25 494373.75 1251506.125 1653246.125 589949.9375 1485584.25
N5-formyl-N5-hydroxy-L-ornithine 135319.6875 94609.85156 128722.5313 104184.5859 25937.83594 11194.3291 15307.54492 36293.10547 35109.32422 14345.45117 27882.32227 12963.91797 0
Alanyl-Serine 299695.6563 240925.0625 290286.7813 225007.9375 38459.73828 40936.60938 39974.31641 51048.35938 86135.14844 45991.48828 37824.87109 35861.12109 36854.68359
4-Hydroxy-4-methylglutamate 77381.25 109361.8906 148446.5938 92867.85156 58819.32031 92827.92188 250532.6406 624893.9375 261482.7344 182584.4688 108195.3984 110235.2422 91977.97656
3,3'-Thiobispropanoic acid 104701.4766 148918.4688 259760.25 74379.14844 127032.7578 406642.5938 196197.5469 466392.6563 367813.5625 329895.125 162812.3125 233011.2344 58684.48438
2-Keto-3-deoxy-D-gluconic acid 3407266.75 5304097.5 6107946.5 3653818.5 4409351.5 6339685.5 5262774.5 8245088 7020478 6594921.5 3842458.25 4947678.5 3731909
2,4,6/3,5-Pentahydroxycyclohexanone 582849.9375 1795862.125 2806907 1542712.75 1351366.25 2394650.75 2663054.75 5146273.5 4973483 3585979.75 662757.5625 1634445.25 1308655.25
Hippuric acid 234011.5938 560222 399773 157194.4531 343412.6563 680068.875 373555.7813 544016.6875 1071655.125 545097.1875 353798.8438 542090.375 152223.3438
N-Acetylanthranilate 137245.7656 127050.2656 100230.8438 72508.76563 176984.125 171313.5781 86829.78906 99061.99219 140463.8906 111278.1641 95973.42969 102277.8984 61373.09375
Nicotinuric acid 66224.17188 91674.61719 85270.51563 67124.52344 51907.48438 89784.17969 116430.6406 69310.57813 50487.20313 118675.2891 53357.45313 86978.625 62343.74219
Glucose 771215.625 2188024 1763048.25 1843072 5892149.5 1469187 4050313.25 3480547.25 13600000 11700000 957461 10900000 1941777.25
Mannose 517023.9063 1552091.375 1654808.5 1280242.75 3991126.25 1222483.75 3371844 3480547.25 12900000 8579252 687448.625 8167474.5 1433894.5
Galactose 10700000 10800000 18300000 12100000 7619555 8312291 21100000 29100000 14400000 14400000 10100000 9834116 11000000
Fructose 337795.1563 1047384.375 1157440.375 423943.6875 368607.9375 1422971.875 4013000.75 10400000 4135545.75 1144581.125 438824.2813 986142.9375 392276.75
myo-Inositol 2190226.75 1926634.875 2354892 1983069.5 1974821.875 1779711.5 1964526.375 1783252.5 1607771.25 2055907.375 2490989.5 1598866.625 1807613
Beta-Tyrosine 320051.9688 276231.7813 379920.8438 257263.4063 309543.5938 214535.7031 313597.3125 356683.2188 303357.5938 310387.2188 336202.5938 322227.25 257359.875
Hydroxyphenyllactic acid 93344.33594 165887.2344 165645.1406 25595.07031 42754.10156 223005.9844 51182.74219 156195.6719 302614.3125 111322.2188 123103.1094 153736.0156 26795.21484
Mannitol 23300000 44800000 65800000 49600000 25200000 44900000 67200000 78200000 53900000 56600000 25300000 45000000 47400000
4-Pyridoxic acid 230662.9063 217737.1406 362315.1563 327806.9375 241336.3281 268152 285900.5 306567.625 254696.1719 300614.4063 324704.25 264085.9375 262948.7188
2'-hydroxypyridoxol 37378.5 46960.27344 40375.31641 40548.1875 112266.3281 21388.35547 65657.60938 71043.89063 26486.38867 157827.4375 54878.73828 56218.73828 44095.98438
8-keto-7-aminoperlagonate 58311.99609 21073.51367 156917.0156 64469.32422 84161.04688 24056.40039 133776.5469 318056.5938 249635.25 180263.8906 74157.67188 58856.66797 25502.5332
2-Phospho-D-glyceric acid 123904.8906 63970.28125 63813.88281 159321.7656 227173.2656 62103.33594 394933.375 103072.6641 240479.3594 485432.3125 142119.9219 79891.22656 166503.875
2-Hydroxy-3-(phosphonatooxy)propanoate 1340926.25 1075749.75 1245026.25 1496384.875 1252785.25 1089957.625 2832734.5 2268798.5 3750437.5 3432602.75 1675550.625 1380828.375 1443339.5
AMPA 29745.20313 62804.02734 47945.83984 80757.25 31896.58398 69369.36719 85384.21094 94303.58594 132393.125 67868.26563 42858.15625 54976.35547 45519.60938
Indoleacrylic acid 1010647.938 1401236.375 885369.375 572808.8125 249523.9375 370748.1875 4301961.5 4491771 4205967 4523478.5 1187783.5 1243773.375 543176.0625
2-Keto-6-acetamidocaproate 69046.04688 25739.60938 57321.78906 62563.875 59597.83203 21157.75586 49106.01172 25822.98633 33995.87109 59264.97656 133443.4375 37809.53125 53506.33984
alpha-Amino-gamma-oxalylaminobutyric acid 192697.1719 112789.7734 137866.2344 139389.0938 106956.6875 93671.14844 58159.98438 68233.24219 69992.79688 150423.8125 166400.3906 89514.44531 116583.3047
N5-acetyl-N5-hydroxy-L-ornithine 101021.5547 100461.4063 87322.46875 73501.29688 23455.77734 16928.70117 26461.36523 10537.95313 10269.88965 21672.60938 33608.0625 14682.33398 15165.62598
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 105850.6484 78182.75 193832.5938 130969 107678.4063 91045.66406 120808.2813 150830.0156 107817.7266 137307.0938 124805.5391 86921.28125 113740.1563
Glucuronate 521885.75 731318.9375 731727.1875 535046.25 415868.1875 591919.375 433022.5313 863609 1240623.375 880426.8125 700098.375 641448.1875 543116.375
1-O-Methyl-myo-inositol 46940.74609 50058.75781 21662.34766 13134.94629 16554.375 30470.07813 70333.375 101694.3516 58083.91406 66126.90625 46793.41797 52483.27734 16525.74609
D,L--methylphosphinothricin 234396.9531 224263.2031 95253.25781 71427.77344 313124.3125 385619.1563 415485.9375 412539.9375 146199.3438 155177.0625 282661.5313 229276.9375 76395.46094
1-thio--D-glucose 173212.4688 251696 124171.9375 53739.11719 136362.5 1120963.875 18805.35938 84404.82031 111102.8359 128917.4219 321481.5625 246204.7188 82310.41406
Altronate 2680919.75 4469953 4802044 3707939.5 4242087.5 5584931.5 5556604 7156296 11000000 8781999 3343457.5 4199751.5 2570979.5
Gluconic acid 13400000 21800000 27300000 20000000 13200000 17600000 21300000 27000000 24100000 22700000 16700000 21700000 17300000
Clavulanate 88772.47656 57130.83984 140988.3438 73458.59375 144425.5313 266432 119653.5781 128006.0156 67729.26563 89502.08594 155277.4063 74905.26563 70900.79688
Bergaptol 280940.75 321136.8125 138719.5938 159054.5469 236226.0781 275448.8438 266706.1875 348818.2188 286857.6875 244073.7344 312660.2813 259893.7813 315301.7813
Indolepyruvate 37016.75 39938.39063 26021.56445 14274.15527 0 6553.308594 116754.8203 132265.2344 98610.34375 115353.6016 35749.78906 30866.48828 11531.6123
beta-aspartyl-L-alanine 116250.7422 85588.41406 98485.77344 84842.85938 77550.47656 68585.67188 86279.89844 139264.9688 268007.625 101199.6328 82507.60156 86175.36719 68230.04688
Alanyl-Aspartic acid 171692.0625 82164.60938 108713.2813 107928.5156 47182.59375 29190.60742 53374.28906 63608.26172 85380.15625 119978.4297 56518.48828 29773.42578 59765.76563
gamma-Glutamylglycine 238642.9688 161046.5313 191841.0625 145729.9688 115299.0313 72797.45313 94973.5 92926.75781 58859.85156 153856.1094 137490.6875 93687.9375 109288.5781
N6-Acetyl-N6-hydroxy-L-lysine 154911.7813 179208.6094 344497.2188 236706.2344 179527.5781 192723.3906 304985.9063 364473.5 174063.8594 153045.8281 196116.6563 175923.9844 231362.375
N-Acetyl-D-fucosamine 553873.875 657856.4375 123767.4609 100382 392750.1563 507066.2813 525088.25 553864.25 387537.9688 484646.8438 706997.25 570074.875 95594.16406
N-Ethylglycocyamine 101492.3984 148157.4375 185678.4531 107414.2813 59576.9375 74764.47656 108051.5469 161628.6406 141726.4219 140921.8594 153704.6875 144390.3906 108557.7656
Garcinia acid 122518.3906 694946.625 683317.3125 313951.625 292614.5625 903442.3125 740704.1875 2406315.25 2807147 1585717.25 134758.8438 875184.8125 275213.875
N-Benzyloxycarbonylglycine 961057.625 787484.1875 1178984.375 945724.625 811431.8125 836049.6875 821502.6875 981908 856617.5 1110099.125 1039366.563 688927.625 758825.1875
Hydroxyphenylacetylglycine 519485.8125 351592.8125 499701.25 465329.5938 520390.2813 362672.5313 524166.3438 619894.375 567871.125 545643.6875 544490.375 469928.6875 405353.7813
Glucaric acid 46278.78516 45292.375 42620.35547 24976.4043 19922.7832 19756.29297 108383.1797 139864.3281 52859.08594 62780.74609 55036.77344 53359.14063 20024.96484
Sedoheptulose 74680.25 108894.0469 79646.67969 49834.55859 36175.39453 64491.71484 133725 138711.2969 81146.17188 78122.66406 94604.32813 84321.91406 51587.66406
beta-D-Sedoheptulopyranose 63209.13281 62602.74609 91411.50781 68015.71875 56302.25391 65493.23438 106449.0156 121379.7578 65870.98438 56975.27734 74312.67969 75887.67969 65313.75
phosphinomethylmalate 136973.6875 259313.3125 448172.8438 214845.1406 150478.8594 165691.8438 284863.875 1422945.125 1717846.75 1168906.375 171332.9063 249185.7188 222268.5938
P-DPD 451832.1875 385728.125 459005.5 538303.375 425669.0938 285638 382710.75 349262.3438 274674.3438 465842.5 515734.9688 374284.75 510060.5625
phosphinomethylisomalate 402582.4063 452375.5 791739.3125 327111.7813 128533.8125 138037.6875 306205.7188 1482714.625 1866507 1344648.625 514839.125 478697.0625 308351.1875
Traumatin 43199.77734 41056.08984 47797.76563 39619.30859 41478.96484 49485.00781 48326.27734 66127.96094 108701.75 47423.48438 38396.46484 44911.18359 38877.73828
2-Amino-9,10-epoxy-8-oxodecanoic acid 40401.03906 56582.50391 109472.3125 45523.13672 31833.07422 48953.47656 67358.67188 87148.20313 69524.6875 41644.60547 48144.29688 36563.80078 40289.79297
2-C-Methyl-D-erythritol 4-phosphate 88247.90625 407001.5 393507.9375 135466.7344 162886.0156 917709.75 435740.1563 613461.1875 1401860.75 319633.2188 123773.5781 310388.7188 96177.15625
Valyl-Valine 564949.6875 378415.4375 387191.0625 206825.1406 0 0 0 0 0 0 0 0 0
beta-aspartyl-L-serine 353859.1563 200019.75 230464.1406 220960.6406 78286.14063 74315.88281 84267.47656 137379.125 138301.8438 128445.6484 108417.1328 95589.19531 85931.55469
N2-hydroxy-L-tryptophan 89795.48438 108771.7188 155768.7969 102864.1563 94534.75 103950.0547 129599.7891 167842.2344 134811.2969 129227.3672 115775.875 97575.30469 109668.0234
3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 185943.3281 118907.5 106354.1719 102432.7109 11009.58496 0 0 10166.64648 7807.723633 11800.12988 0 7539.628418 5161.803711
D-galactopyranosyl trimethylammonium bromide 261682.6094 354321.2813 541001 336175.4688 114988.9219 138049.4063 180153.2656 196850.2656 190387.8438 228131.9688 305322.375 313522.8438 350869.0938
Phenylalanyl-Glycine 335995.5313 346750.4688 357012.0938 291286.1563 41444.42578 0 0 0 0 0 61944.52734 37513.28516 0
N-acetyl -D- glucosaminitol 165599.7656 803575.5625 1454382.625 995150.6875 299549.875 647568.3125 1006392.438 1161690.375 1091332.875 826651.0625 195686.5625 763783.75 922428.5625
4-Amino-4-deoxychorismate 220630.4844 234214.6563 490390.75 234354.7344 240732.5938 202288.6719 406126.8438 467737.4375 450777.875 444995.25 263228.9375 245898.9219 208845.0156
2-amino-2-deoxy-isochorismate 86519.73438 79126.60938 147546.1563 99408.14063 98444.75781 79566.58594 139827.1719 151202.8438 136392.8438 139983.1094 74999.03906 95982.42969 102212.4219
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 918693.4375 737759.6875 560529.375 773537.375 517649.0313 541912 432534.3125 264770.9063 240133.6563 499670.7188 835539.5 660646.875 820354.375
2,3,4,5,6,7-Hexahydroxyheptanoic acid 41081.69141 101795.1953 128003.1875 92871.8125 194235.375 68639.25 144155.9375 144318.0469 350092.8438 297454.0625 50499.22266 223896.1719 89779.66406
trans-Tetra-dec-2-enoic acid 90623.39844 69382.09375 103723.0547 94148.47656 88321.74219 61263.51172 121210.7266 127814.7188 207700.25 146318.2188 81115.0625 66668.11719 93586.88281
PA 82775.85938 103531.4844 55679.31641 61453.01953 72276.44531 60113.20313 104968.7422 95711.59375 79752.80469 94727.38281 83158.30469 96409.64063 108616.4688
Myristic acid 1705466 1281162.5 1626945 1503033.75 1331919.25 1706063.375 2041855.25 2310936.75 1980067 2376647.5 1554087.625 1212686.5 1466289.5
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 104849.9844 85971.3125 212696.5781 136181.8125 159585.1406 81880.33594 176699.8906 229227.2344 246967.5938 216202.0469 115099.125 101998.9453 117377.9922
Ribose 5-phosphate 331371.0313 343205.7188 446843.5625 442396.5 337734.0625 278112.5625 1674693.625 481264.5 1216255 1547864.375 371445.3125 322756.7813 475595.3125
6-Methoxy-3-(2-thiazolyl)-1H-indole 411830.1563 412720.125 347841.625 348714.4063 337590.4375 356209.1875 233618.2031 314140.5 239735.9688 253896.6875 420791.2188 338797.125 387407.4063
Aspartyl-L-proline 2946098.75 1752854.5 2884899.25 2069691.875 1569638.875 1195671.25 487544.9063 1033496.5 1374989.5 1859693.25 1746764.125 1143878 1432859.125
Isoleucyl-Valine 786736.625 568673.3125 582910.375 328453.75 0 0 0 46784.71484 58928.91797 0 0 0 0
1,2-dibutyrin 0 36848.42578 30663.14063 24969.14648 22483.73828 42525.21094 34727.67969 65038.12109 103281.4922 73781.24219 20485.54102 62216.10547 29827.22656
Lomustine 629813.25 794826.875 597171.6875 365645.0313 569421.125 629849.125 551658.1875 506757.5 443478.2188 574364.1875 988408.75 750569.3125 436733.4375
Ala/Gly/Ser 619617.3125 333927.125 399431.7813 349055.0313 29369.99805 17439.63281 13851.44629 37722.86719 37057.54297 64458.49609 23877.6543 25643.27344 16892.76758
beta-aspartyl-L-threonine 407782.0625 235636.8125 330349.875 248447.0313 75355.29688 60556.55859 97592.17188 122269.2109 141237.9688 67757.78125 111817.2656 65089.64453 76760.01563
Cysteinosuccinic acid 183370.7031 208548.5781 217408.3438 194716.3438 77810.44531 95918.22656 278931.3125 325182.3125 333059.0313 311044.5313 222045.6094 220172.0781 166935.1094
N-Glycolyl-D-glucosamine 172454.2813 229650.8281 510002.5625 196902.1719 240584.2188 396215.625 471995.0313 660923.25 501680.75 478567.9688 213507.9375 211280.4375 178212.75
N-Acetyl-D-glucosaminate 331327.2188 460340.2188 798431.1875 362347.4063 240584.2188 490616.9375 784922.625 1359019.625 1038496.625 789486.0625 432267 413103.5938 342952.9375
15(R)-hydroperoxy-EPE 45400000 39600000 47000000 44400000 55000000 40300000 62900000 67100000 133000000 84400000 48000000 37000000 38500000
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 842203 772649 1258019.5 979578.25 781683.875 633231.4375 990829.75 1101684.375 937845.5 1145479 1187734.5 771013.4375 959919.375
glycero-L-galacto-Octulose 166353.2656 149789.7656 239166.2969 121217.6094 225339.0625 152538.875 197211.2813 246445.1094 203258.8594 331181.5938 209492.0313 197235.1094 138776.375
Methocarbamol 264673.875 175731.9219 84548.52344 125665.2344 42058.98828 140362.1563 65937.34375 131360.7344 110282.4922 88238.04688 253992.125 198038.0781 120435.3828
6-deoxy-5-ketofructose-1-phosphate 124784.7813 134062.8281 349453.1875 245479.2344 118206.0469 121554.1328 149892.7188 183159.1094 116056.4141 137164.6563 181025.1094 123994.0313 245217.0313
Inositol cyclic phosphate 277401.7813 53449.49609 74639.53906 68471.74219 63482.5625 54522.75 167799.8906 182882.3906 198084.3594 162004.125 371067.8438 72626.05469 82336.10938
methanofuran biosynththesis intermediate MF3 277401.7813 180721.5625 387241.5625 208340.6719 140381.2813 115035.8125 85463.73438 157048.9844 118838.5859 205204.0938 371067.8438 188354.0313 193624.125
FA methyl(14:0) 680022.25 556343.125 927537.125 871714.5625 676746.5625 721383.1875 984381.1875 1211922.875 1100201.75 1143612.625 674566.4375 638459.75 701433.0625
Fuculose 1-phosphate 53290.55859 47140.23047 39737.43359 34854.51953 47324.77344 0 38200.5 40685.57031 41633.03906 131333.2813 54765.51563 71549.10156 19368.52734
Isoleucyl-Asparagine 222582.1719 132508.5313 150622.0156 163151.8125 12704.375 16571.92383 10620.43652 18739.39258 20691.16211 23486.06641 6018.181152 11420.0127 7831.963379
rhamnitol-1-phosphate 60833.76953 61385.19531 59915.18359 55042.48438 75302.5625 68875.52344 129324.0078 131288.8438 76595.03125 89428.95313 72470.53906 65649.65625 80540.92969
Glycerophosphoglycerol 596395.6875 276152.125 1381404.25 434592.7188 318828.7813 360052.1875 181896.8438 253078.1563 294040.375 284212.3438 838718.125 301050.9688 428543.3125
gamma-Glutamylvaline 441220.3438 299753.0938 157306.8906 226348.5156 43973.57422 49407.00781 69943.98438 81450.60938 64496.25 45145.74609 60672.82422 41188.63672 53100.63672
beta-aspartyl-L-leucine 441220.3438 299753.0938 263578.9375 242022.75 112010.7969 86092.77344 85726.47656 81450.60938 64496.25 75017.69531 205615.875 82423.64063 171511.8594
N-Succinyl-L-glutamate 75123.83594 59026.46094 83440.27344 54090.08984 48994.87109 62638.32031 21320.14844 35549.11719 67945.82813 78212.53906 104850.5078 54714.46094 46623.06641
4-bromodiphenyl ether 26492.95313 25135.48242 26545.08203 27884.55469 23748.78906 27338.47852 50396.16406 60303.74609 116600.7969 34239.13672 30408.95313 26986.33789 26777.05859
Pyridoxine 5'-phosphate 186995.9531 263543.5 217219.9531 169751.2969 166574.1719 199684.2969 318264.4063 342365.6875 120279.75 70034.67969 205007.375 224582.875 155728.5781
1-deoxy-1-morpholino-D-fructose 146231.0625 215157.7656 351156.5625 223052.6875 176877.9531 198141.8281 145023.2031 165257.8438 93431.58594 98113.54688 203712.6875 187586.125 232237.5781
Galactosylglycerol 392323.875 508074.375 734652.3125 474407 473581.3438 544966 316119.375 500066.7813 224978.8594 240281.1094 474757 420179.9063 488821.8438
Gallicynoic acid A 54174.4375 66494.50781 44819.85547 82491.30469 33072.65625 55463.91016 64675.86328 38146.01172 32862.86719 163711.4063 47037.87109 85797.55469 82678.75
Palmitoleic acid 501596.0625 413675.0313 598490.125 552003.4375 511232.6563 575877.375 773092.75 843710.3125 1233643.125 1038448.563 646105.625 420470 594067.125
N-D-Glucosylarylamine 275048.6563 226124.0313 172435.1875 174991.375 200696.6563 89087.46875 166822.8125 198234.7656 233815.9844 211179.2656 231795.6094 280948.9375 188767.4688
ancymidol 322974.8125 186370.2656 276112.3438 235045.75 217721.3281 156258.9531 282626.0938 174973.2188 172189.1406 235246.4688 254161.9844 262562.875 229536.1563
Palmitic acid 44300000 25300000 24200000 29600000 22200000 49900000 37600000 53900000 30800000 33800000 33500000 21500000 21400000
Lofexidine 112147.4531 181442.8438 176119.4063 143637.0625 97051.76563 113707.3594 143152.2188 120571.6875 122213.9844 155532.4375 151892.8594 160008.3594 154630.375
glycerophosphoserine 86983.17188 51960.37891 70507.75 94620.42969 67190.71094 35496.19922 124503.25 89247.67188 69780.14063 138689.4219 105519.1563 25959.75195 60599.66406
Methyl-5-thio-D-ribose 1-phosphate 16340.42676 47650.12109 49691.82031 18783.59961 30109.53906 111735.2422 0 39455.66797 0 47376.69531 49518.98828 44577.26563 11653.22266
Hexose phosphate 2497485 4708230.5 7333288 5495171.5 4999868.5 5817732.5 6822620 17500000 36600000 26100000 2966942 6668153 6029944
Fructose 6-phosphate 1507944.5 1699107 1293333.5 2555277 2984656.25 1616417.875 15500000 2042773.5 2213996.5 5805354 1791393.5 1654695 2455388.75
Glucose 6-phosphate 4109443.25 4420583 4661821 3850946.5 5744519 4726359 3612691.25 7497631.5 2277855.75 2270265.75 4559749 4165487.5 3506070
Ala/Asp/Gly 260917.2188 112268.6484 123736.0391 117247.7109 87371.61719 56378.94141 88392.64844 80704.55469 134034.4219 110204.4453 100440.1328 86510.10156 60945.32813
Sorbitol-6-phosphate 5741759.5 2744603.5 5654929 5552255 6375139.5 4002535.75 7622722.5 5820144.5 7223154 12300000 6932370 3609442 5803548
beta-aspartyl-L-glutamic acid 206574.6875 117198.0547 272773.1875 159894.3906 150681.8281 314921.5625 27999.07813 66056.1875 63103.47656 235666.7656 153211.5625 105899.8125 135818.4219
1-[(3-Carboxypropyl)amino]-1-deoxyfructose 76622.78125 186003.5469 172149.3594 89756.83594 71229.03906 127154.0313 167712.4063 192705 249571.0625 219376.6719 104676.6797 167014.75 98190.14844
2,3-Diphosphoglyceric acid 1403358.375 604725.1875 561186.125 1844926.5 2425853 436913.9063 4065118.5 1022303.563 2282176.75 5068833 1631947.375 786180.25 1879845.875
5'-Oxoinosine 130187.8203 173254.4219 162129.4063 118477.7422 112436.2969 137092.2188 143314.0938 166178.0625 132262.7813 163410.0938 157496.0938 138819.3906 150358.1875
Phenylalanyl-Threonine 372198.5938 330355.3125 261648.6719 240686.4688 0 0 0 0 0 0 0 0 0
2(alpha-D-Mannosyl)-D-glycerate 248482.5625 313010.7813 620645.6875 415467.6875 849133.0625 728084.25 720665.6875 696667.3125 545359.8125 397166.25 323988.375 419659.4063 386526.5313
10-methyl-hexadec-7-enoate 213754.875 191671.5625 273169.625 275008.7813 259970.8594 333543.2813 347819.9063 420232.5938 550076.6875 444114.75 268762.7813 169290.25 254988.625
2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 271158.9375 242234.875 343469.0313 326529.4375 195669.4688 133706.3594 214977.0313 258201.375 226025.1406 303510.0625 311605.3438 253079.5625 281827.9063
erythro-L-galacto-Nonulose 134959.3281 153287.4688 236903.1875 154109.0938 130817.3672 163358.1406 197692.9531 215876.125 146308.7031 165572.0625 161480.0156 133826.0156 155614.5
2-hexyl-3-oxodecanoate 122627.5703 109595.6328 98098.1875 85585.46875 84717.85938 99968.65625 105491.4219 97090.85156 87809.00781 118441.4453 126611.5938 110458.3906 56186.02344
Heptadecanoic acid 1543108.75 1613090.125 2819527.25 2201435.25 1927440.25 2563240.75 2878219 3428370.25 2590348.5 2545072.5 1846221.75 1506339.875 1919396.125
PE 40451.27344 68938.35938 38722.99609 19310.96289 8787.996094 17853.23047 157016.4531 155430.5781 102578.2891 134857.0313 52677.07422 46473.93359 25291.60938
(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 168258.4063 177677.125 162989.1094 140647.7031 170528.9219 177597.8281 338032.9063 331919.5625 211259.5156 273894.8438 213274.4219 204310.8438 235676.3438
indole-3-acetyl-proline 62544.30859 54102.26563 166843.8594 55441.47266 43718.49219 44061.27344 75752.29688 139212.3438 71822.76563 68778.92969 78724.42969 68226.36719 36732.16016
(2R,3S)-2-hexyl-3-hydroxydecanoate 72023.39844 74966.67969 69166.03125 50083.37109 43937.07422 73388.30469 78790.17188 72236.77344 73130.125 86186.80469 100925.1016 72382.125 61861.59766
N2-gamma-Glutamylglutamine 151716.5313 90162.71094 106948.0547 126849.8438 85766.21875 51720.58984 17266.7207 28006.51758 64440.17578 27259.85938 86908.14063 43858.76563 45923.15625
2-Carboxy-D-arabinitol 1-phosphate 67395.32813 54778.94922 84035.74219 77773.8125 95714.72656 89410.70313 153374 191377.3906 135990.5313 107738.7578 76719.13281 64340.25781 92037.14063
6-Phosphogluconic acid 109892.3047 109591.7344 158139.5313 135862.625 198627.2344 147261.7031 322107.2813 368229.625 322328.5 298846.3125 128134.9531 112299.7188 173359.5938
2-C-methyl-D-erythritol-2,4-cyclodiphosphate 130958.5859 60230.66406 92335.27344 76424.10938 78782.21875 171699.6094 14685.02148 57619.69141 93806.8125 80813.03906 137726.5781 61731.70313 74382.89844
Pyrimidine 5'-deoxynucleotide 81612.97656 195678.125 78061.42188 54437.41406 24951.91406 71298.82813 60079.50391 121569.9531 158602.1719 148079.4844 70821.21875 196414.25 52940.02734
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 372936.3438 364458.5 364265.3125 272054.5625 271484.0938 281531.2813 265561.6875 202288.875 120318.125 245436.7969 444958.9375 314827.8125 334088.8438
FA (18:3) 354586.5 341787.5938 326932.1563 397482.75 309907.625 332410.4063 492080.4063 563826.625 961409.25 567376.6875 305262.8438 277820.5625 443887.9688
1-Methoxyspirobrassinin 29988.26563 139997.8281 340687.4375 274702.125 138729.9688 234411.9844 211729.125 283296.3125 76370.22656 61033.48047 0 79913.42969 246265.875
N-carbobenzyloxy-L-glutamine 111390.7422 52760.67188 51891.82422 60958.8125 0 0 0 0 0 8990.972656 0 0 0
FA (18:2) 1792342.125 1696470.625 1490807.5 2506540.25 1522473.625 1399177.375 1550459.875 2939119.5 2594376 1767106 1631086.625 1236792.375 2469392
Xylobiose 72289.67969 97456.92969 135732.9375 91969.28125 78501.46875 83338.69531 76104.77344 109536.1094 103944.4609 105817.8594 92311.21094 80970.95313 101320.6563
octadecenoic acid 6098357 4864341.5 8649376 8937057 7636283.5 9768732 10100000 12100000 15500000 10900000 5891475 4700038.5 9106078
Stearic acid 50100000 30400000 34900000 34300000 30100000 54100000 44000000 59400000 36200000 42000000 44300000 27700000 29700000
Ile/Gly/Val 163305.6094 151240.3906 88579.03906 75305.42969 8050.288086 29309.66992 0 0 5828.572754 43626.32422 20291.9043 0 40475.43359
Orotidine 1166305 4622338 14200000 10400000 507133.1875 604065.1875 1312014.5 1578106.375 2120125 2171568 1358646.25 4021982.25 9603606
Ile/Ala/Ser 34561.42969 37599.60938 49965.24609 42917.64063 53079.88281 39475.77734 61121.77344 62974.74219 117134.2188 61965.85938 37333.91016 45185.32422 28513.38086
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate 2097242.5 1299996.125 701261.9375 2155662 3110585.5 1423338.125 7993256 1564683.75 583509.3125 3596139 2419171.75 1125812.75 2097881.5
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 1586096.625 1847032.25 2359093.5 1415636.375 957602.25 1144654.75 2298718.25 119276.6406 3235104 2349586.5 2060511 1744877.75 1545392
2,7-Anhydro-alpha-N-acetylneuraminic acid 1979063.75 2228362.25 3912043 1928651.5 1628413.625 1740089.25 5563924 7559883.5 2334590.25 1821380.5 2427570.25 1869429.875 2068811.75
3,4,5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid 446564.1563 270735.375 358509.375 206033.5156 210489.125 436373.4688 307146 379161 170972.5938 226166.4844 277722.125 225790.1719 249601.5625
Quinalphos 338266.1875 581749.75 743155.3125 437092.6875 369147.75 238648.0781 718978.6875 1150744 475399.7188 315886.9375 353698.9688 505321.3125 946351.0625
3-Oxooctadecanoic acid 217430.7656 149026.6406 141232.6094 139473.375 134838.9219 209934.5 254117.2188 211662.5156 179461.5 186416.4375 190868.2813 162294.1563 167832.4844
Tuberculostearic acid 232295.7188 239020.4063 360861.375 234933.25 256561.0156 319853.0625 242893.9844 332119.3125 263744.4375 246703.6094 237133.7969 214134.9063 215744.1563
diazaborine 180316.6094 235084.7188 205910.7188 216982.7969 188914.3906 179701.2969 201786.0156 202390.4688 198595.6875 226841.7344 205474.5156 181068.1406 191942.6563
6,7-Dihydroxy-5,4'-dimethoxy-flavylium 1083883.75 955353.125 1021380.5 1055004.25 1340155.875 959080.75 1487175.5 1608194.75 3161677.25 2062500.25 1124288.75 1325815.625 901159.4375
2-Hydroxystearic acid 118932.8125 73100.0625 101201.7188 60534.89063 95997.26563 68136.34375 110384.125 123906.4375 547906.0625 122910.8828 98919.30469 92776.64844 83704.42969
Febrifugine 313171.2188 219310.375 201400.6719 202779.3125 18591.50977 16431.71289 0 7426.907227 14467.57813 15868.1582 19042.09766 13119.37109 12689.99121
Pyrogallol-2-O-glucuronide 233112.4219 133646.9375 215680.7188 223564.5938 147990.0313 92056 80294.59375 113425.5 88355.98438 90227.19531 238490.1406 153439.7813 164447.9063
kauralexin B1 93607.80469 89898.36719 129792.7578 116291.5078 119716.0781 138917.3125 190917.7656 146274.8438 231918.5781 189390.6563 77355.05469 42513.49219 147512.5781
kauralexin A1 247196.7188 214498.8594 293332.6875 351435.5938 393347.75 302578.1563 426496.3438 398586.0625 657595 434440.4688 276114.5625 209500.5938 327633.9375
N-(4-oxoglutaryl)-L-cysteinylglycine 37087.05078 32235.53125 48112.67578 47075.40625 39677.64453 37385.84766 95919.82031 125121.4766 95625.49219 69406.97656 44966.75 38963.20703 55219.87109
O-Acetylneuraminic acid 97413.10156 77221.73438 91833.42188 76225.25 59869.64844 39552.70703 60601.62109 58955.45313 50644.21094 76458.14063 115039.4922 75458.40625 78701.09375
N-acetylneuraminate 23942.39063 65256.68359 55561.08594 26194.37305 22703.8457 143112.1406 47532.6875 63805.30469 177567.3281 82349.35938 37537.48047 55584.33203 23900.00391
Ala/Gly/Tyr 148238.6875 80042.36719 168780.6094 115140.8047 60313.02344 57827.5625 32310.36328 26824.91602 22864.39844 92182.54688 163593.4219 44318.3125 116278.2344
Ribose 1,5-bisphosphate 11921.34961 11812.18457 29264.04297 23337.1543 12759.06934 12472.97266 73445.75 29966.27344 98986.25 125045.8984 13107.63965 8725.682617 19836.05273
6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 99154.89844 125764.9141 343247.375 264605.2813 294226.2188 277693.8438 183989.8594 158041.2031 65932.89063 72931.29688 77987.36719 123918.7969 266257.9375
2'-phospho-cyclic ADP-ribose 55183.50781 48647.05859 65308.10938 56465.82813 62544.04297 56168.33984 96773.13281 103907.8203 119261.6328 99579.94531 72730.04688 61900.38281 55745.14844
tunicamine 49193.89063 240849.3438 238390.3438 134227.375 322677.8438 200184.4219 218078.5156 601149.0625 1299498 459805.0313 63280.85547 706962 129284.625
Arachidic acid 783635 601918.625 796563.25 738756.25 699440.625 917309.0625 813831.5 934376.5625 983305.25 1086709 661934.5625 537729.625 657069.5
Flunitrazepam 181109.2969 309104.0313 260743.7188 131162.2656 197755.6563 320808.625 316574.0313 278574.1875 237780.3125 268788.7188 214551.4531 249238.3906 83557.89063
Margaroyl-EA 1936751.5 1419223.125 460258.4375 1256043.5 1403348.625 460100.7188 460901.8125 0 174597.6719 907940.625 1605459.875 1802731.25 1387250.875
9,10-DHOME 51542.24609 38546.41016 123098.4297 28502.08984 72240.64063 16407.89453 33050.07813 45343.32422 143240.4375 74516.14063 16396.85742 20203.5293 40695.29297
sulfoquinovosyl-1-O-dihydroxyacetone 236328.7031 215441.0156 258891.6406 227978.0625 278613.4063 256096.8438 237989.6406 227271.7344 206919.5781 210653.125 227421.5313 260852.5313 293925.5938
2,5-dihydroxybenzoate 2-O--D-glucoside 272469.2813 186897.1094 308713.7813 326163.4375 295775 136661.7031 56394.57031 152412.0625 81383.22656 91443.27344 367876.9688 255300.2344 244407.2813
coptisine 1538719.125 1850053.375 2511907.25 1366657.125 1436265 471505.75 4313226.5 7887081.5 3865486.25 4324109 2051572 2243313.75 1348924.875
Ile/Pro/Pro/Gln/Trp 111969.2422 57242.67969 77391.03906 52826.89844 222721.2031 149986.3281 148938.5781 177011.2969 132718.0625 94287.20313 48165.40625 67337.96875 52534.68359
{2-hydroxy-5-[-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid 212892.8438 244243.9219 205055.8906 204586.8125 206983.2188 185405.8125 84899.07813 167274.3438 102449.0547 104595.1719 214530.6094 235223.3281 224081.9063
8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone 537999.5 378614.5938 564599.3125 602062.3125 600595 504654.5313 481794.2188 494143.625 500357.875 533998 493454.4063 499916.1875 563557.125
3-Deoxy-D-manno-octulosonate 8-phosphate 824776.5 414879.1875 278816.375 642085.75 811367.1875 407646.375 2207830.75 626726.875 384066.6875 1441481.625 847743.125 413645.7188 609807.1875
Formylfusarochromanone 42650.73828 44789.92188 105701.1719 63020.32422 107945.6719 89315.35156 267886.2188 231100.4844 51347.91797 122427.8672 71030.5625 61924.41406 85699.71875
sulfonic acid 201887.4063 184740.4531 153031.3594 205392.5 190645.0625 121399.5938 121170.625 134705.8281 125177.5391 127225.25 188330.4688 201092.2031 181368.4844
Avenic acid A 660691.3125 768292.375 1126154.875 688011.1875 607619.25 626614.125 578742.625 914427.6875 675406.8125 746457.1875 795099.5 714657 652774.625
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose 75090.0625 93243.17188 130579.0859 90392.96094 102458.4063 109311.9766 106281.8984 106781.375 98968.25 88859.66406 94709.39063 83557.07813 97004.29688
6-(5-ethyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 814343.6875 749654.875 916876.75 775127.6875 865252.6875 668029.875 212939.3594 622144.4375 409090.25 288489.375 818551.8125 734220.9375 617234
Docosapentaenoic acid (22n-6) 245065.7656 223170.9375 523240.8438 388306.8125 379840.4375 433459.9688 475832.125 414669.0938 535520.75 394772.4063 204918.2813 166733.3125 433169.3125
1-(sn-Glycero-3-phospho)-myo-inositol 94334.35156 121609.2188 248137.8281 136434.0781 135415.0469 91790.73438 81572.625 87842.89063 83009.69531 112622.7734 126124.0469 115072.1172 148172.4063
Glu/Ser/Thr 628570.5625 1020677 353949.3438 384205 1085496.5 372501.6563 459281.4688 724130.3125 3379801 2458712.5 713742.9375 2900588 403942.9063
erucamide 1032274.125 799530.4375 422142.1875 419460.3125 97617.63281 419904.375 496038.4375 142819.2188 411029.9063 101510.3438 282024.3438 254542.3125 464292.1563
AICAR 145167.4063 155150.875 175892.4375 119164.3047 100157.1328 106755.7969 152322.2656 212130.6563 169034.9375 141514.3125 178741.5938 147665.9531 118753.1953
Cys/Cys/Gly/Gly 1524461.5 1333366.625 1347850.375 1589250.875 1169813.5 954841.125 1210080.875 1211237.5 1210537 1493026.625 1518043.375 1457411.125 1505793.625
Fructose 2,6-bisphosphate 38424.5 45646.26953 96568.25 69314.74219 30991.43945 32501.8418 6068820 70582.49219 1829382.125 2853862.25 44973.38672 53624.83203 60679.91016
Fructose 1,6-bisphosphate 748349.5 752752.0625 910295.5 941255.0625 1068967.5 870850.8125 10600000 2102806.5 5167713.5 5425968 770071.5625 806766.9375 961550.9375
Guanosine 2',3'-cyclic phosphate 105693.1875 135368.4063 233341.4219 138626.0469 135944.875 158700.6719 490042.7188 516075.4063 905933.3125 396257.3438 109363.0078 164150.2656 156522.8438
Dide-O-methylsimmondsin 46799.32422 86243.88281 113124.25 94231.64063 75770.85156 86344.6875 113310.5469 110273.9766 112139.6875 142614.0625 49075.72656 108477.3906 85358.67188
Inosinic acid 1235714.25 3400419.25 9870257 4332347.5 2091615.625 9871652 4188875.25 11100000 10500000 4184774.25 1470894.25 3320145 4513168
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 83752.40625 116222.7656 120087.0156 162582.7813 609222.9375 81794.46094 762120.3125 233699.25 911504.6875 1060068.625 87021.82813 399957.4375 198270.4844
Phenolsulfonphthalein 10300000 8278551 8126847.5 7078439.5 7341032.5 6424133.5 8810501 13100000 10200000 7335867.5 9204061 11400000 7227452
melibionate 179860.25 218564.6875 256959.7969 182242.2031 241328.7188 237926.5938 241423.3906 334865.8438 363507.5938 314962.1875 179678 256486.6094 153252.3438
Miroestrol 158428.5 132866.5313 140356.8281 173573.5469 178629.0938 114459.0781 197061.1719 127891.3203 162732.4219 174553.4375 170792.2188 180710.1563 138118.5
Ala/Ala/Asp/Ser 13763.82422 119490.9844 161443.2031 97532.97656 117572.0156 109777.1563 103537.4922 259364.875 449948.5313 301288.125 0 346752.4688 94145.11719
Sedoheptulose 1,7-bisphosphate 16488.34375 6513.708008 12722.25293 19914.14648 30800.6582 6280.663086 449603.0625 17702.13867 67920.09375 142240.7656 14314.41406 12682.3125 21894.84961
Thioridazine 565902.6875 632163.875 317849.6875 428894.0625 0 0 0 0 0 0 0 0 0
Isradipine 373252.1875 821185.4375 969419.6875 1037018.688 375977.9375 713911.4375 1319820 1156990.875 897877 1096443.25 339127.9375 750472.0625 936749
fumiquinazoline F-indoline-3'-ol 4877556.5 2513441 4700552.5 3526647.75 3824458.75 4240551.5 4990207 6071026.5 5392973 4852319.5 5296123.5 2237063.25 3591253
Galactinoldihydrate 144092.0938 267439.5625 403271.9688 172973.9219 201961.6094 418575.75 387475.3438 592346.25 414622.75 464293.1563 176611.7031 345275.9063 181194.125
Sphingosine 1-phosphate 75745.95313 232234.8125 207320.1563 57122.25 65017.75391 209623.0156 49150.53516 224012.0625 264305.8125 168220.4219 88568.71094 252232.4844 69322.4375
Oxopurpureine 76750.20313 45326.53516 18153.19727 98856.83594 101333.3438 0 512935.7813 44957.97266 23179.32031 217491.5781 82441.20313 58507.82813 101459.2188
prebassianin A 110456.125 159120.2031 29442.34375 7026.012207 91761.27344 134266.1563 170621.7969 190365.6875 182218.5 155567.2031 116666.375 84797.97656 0
Sphinganine 1-phosphate 476594.4688 402621.875 138841.7188 128996.1797 132977.2031 246991.9375 95305.21094 152909.3906 203103.9688 221745.0313 562911.875 290630.5 110127.1641
Cys/Phe/Gly/Gly 39254.39063 55337.44141 74524.85156 21583.85938 51592.91016 103658.2891 68002.92969 84675.73438 119865.1016 82180.57813 36359.89453 49213.99219 21273.75977
glutathione-sulfite 188381.2031 183835.5 148735.1094 104303.9453 204516.9219 87701.57813 149782.4375 178095.7813 247046.75 132052.9688 151106.0313 210177.3906 100666.2188
3b,12a-Dihydroxy-5a-cholanoic acid 51304.1875 69492.91406 71596.05469 72995.57031 66676.90625 54568.92969 68331.01563 122415.0938 99681.375 84522.20313 98624.85938 109084.3984 75154.96875
5-hydroxy-9-methoxycamptothecin 159645.4844 48682.03125 52810.30469 61121.84375 47956.40234 57070.10156 60123.51953 44980.26953 16160.36523 37935.95703 163101.2813 45587.42188 46028.71484
3a,7a,12b-Trihydroxy-5b-cholanoic acid 141696 133074.2813 140226.0938 216946.0469 192944.1563 192671.7031 241626.8438 373717.875 318700.8125 312285.9375 99971.96875 159091.4531 279917.125
LysoPA(0:0/16:0) 84322.09375 117217.0156 221241.5156 144968.9063 97217.21094 89222.46875 156863.5938 246199.2656 183042.1719 142954.3125 69729.01563 138766.0625 142570.4063
Met/Met/Met 91999.41406 94239.42188 70956.92969 96425.03125 95893.14844 80123.74219 212797.7969 96174.92969 56004.3125 124494.6016 106959.3125 80343.1875 82731.94531
Patientoside A 1178779.125 600332.25 1100245.375 822399.875 881398 1099010.625 741274.9375 970825.375 368351.5 549444.5625 768189.6875 767892.9375 798500.5625
6-Heptenyl glucosinolate 104055.7734 54468.90625 84469.71875 68268.35156 85615 51659.00391 67028.8125 76586.88281 95215.03125 164573.9375 117271.8594 74647.44531 83710.39844
5-{[-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-4-(sulfooxy)cyclohex-1-ene-1-carboxylic acid 123331.9766 54232.84375 102067.8203 91621.46094 166747 137813.6875 36710.14844 45888.78906 40658.98047 73458.38281 176316.7031 102803.875 93311.28125
19-dimethylarsinoyl-nonadecanoic acid 110987.375 112741.1406 156226.1875 96671.48438 105980.5938 120657.8828 132258.7656 180794.7656 122431.3516 124871.4375 122053.5859 99611.49219 96234.39844
Mangiferin 154253.4844 130837.2891 109559.9375 212960.7656 165748.1094 95225.61719 61666.72266 0 22646.08789 108977.6406 164873.8438 168101.5938 175048.875
Axillarin 7-sulfate 15773.46973 43439.60547 118853.2969 59023.13281 21196.85742 117996.2188 46973.30078 129538.2109 113943.8906 54115.61328 16043.89063 45968.64063 56182.38672
ADP 87379.33594 106921.3594 340854.75 142874.7031 101845.2422 199591.875 525381.8125 1110923.375 1072445 402564.0625 116151.3594 126782.9297 133405.7813
Arg/Val/Gly/Pro 124832.5 102365.0547 162252.7188 106675.4375 0 0 0 0 0 23371.82813 0 0 0
CMP-2-aminoethylphosphonate 751937.4375 1042975.188 1567345.375 1055583 773844.625 1001862.438 1508729.625 2172738 2641413.25 2678750.75 825049.0625 1014703.625 987956.4375
Aliarin 4'-methyl ether 44996.38672 58430.93359 78420.47656 45647.40625 28792.35938 60251.55859 55832.15625 103951.125 56293.29297 76676.10938 59076.02734 39796.84766 54833.90234
Glu/Cys/Trp 33613.14063 53721.5625 86098.17969 45067.10547 57370.625 92594.83594 74744.14844 141828.3125 123973.4453 51942.44141 40798.90234 47859.47656 18391.73047
LysoPA(0:0/18:1) 42974.86719 45535.61719 92888.22656 72755.89063 49226.86328 40780.58594 75968.92969 117710.5391 94124.26563 80217.60156 48462.40625 54973.97266 96600.375
PE(P-16:0e/0:0) 337542.9375 157187.5781 136824.9219 301885.6875 174245.5938 0 369839.375 302309.0938 226180.2188 208301.9531 201260.3125 274058.875 354005.5938
9,10-dibromo-stearic acid 69684.47656 84929.82031 170562.4844 102362.3516 85885.78906 66991.52344 95381.15625 133594.6875 151490.8594 154297.3281 93781.49219 79260.69531 102517.6875
Deoxycholic acid glycine conjugate 63230.70313 81139.33594 82259.99219 91641.75 95021.98438 72062.99219 83774.45313 114932.4063 145191.9688 138846.4375 45080.48828 69848.625 106198.4453
Sambutoxin 1090635.125 633862.9375 707170.125 1259736.25 399863.8125 0 1132394.75 1685117.25 1175566.375 1131799.875 910299 1047816.125 1744965.875
Asn/Asn/Asp/Pro 70707.90625 86348.89063 101666.625 60912.25781 52323.37109 65534.46094 54072.35938 133386.6406 83473.4375 54584.65234 60466.21094 94306.67188 57050.28125
Asn/Asp/Asp/Pro 150116.2031 179062.6406 207455.7813 160886.0625 120360.6641 88117.29688 248123.9531 222621.5625 247786.25 236149.2813 179790.8906 144083.0938 153597.3281
Glucosylsphingosine 164362.5 265769.5938 221117.4688 227500.6406 208591.0938 293354.8438 287184.375 268112.8125 302391.7813 292730.1563 69849.83594 347191.9688 216130.7031
LysoPE(18:1) 321220.375 201738.7813 149967.75 370667.1563 185764.0156 0 366514.8438 426202.25 371053.9063 344259 277812.9375 289102.1875 368936.9688
Cholesterol sulfate 1196124.75 1213615.125 1250918 1179316.25 1256558.875 1289257.5 1287259.5 1208658.75 1239970.375 1481719.25 1459344.125 988760.375 1366953.375
Dichamanetin 325685.3125 298853.875 271713.0938 262040.3125 275307.8438 152307.4063 102934.8672 163435.1563 96274.26563 131289.6719 374389.75 287939.875 262765.75
LysoPE(0:0/18:2) 217065.125 137490.6719 270763.7813 340766.4688 150924.7656 0 319518.875 403797.125 285269.7188 265384.6875 167421.7656 285976.2188 342349.5313
sn-glycero-3-phospho-N-(oleoyl)ethanolamine 950686.875 554175.75 742283.5625 1222380.125 473716.8438 185980.6094 1328599.25 1627361.5 1159957.25 896397.9375 748940.5625 1016550.813 1426474.875
6-{3-[3-(3,4-dihydroxyphenyl)-3-oxopropyl]-6-hydroxy-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 84265.17188 106558.2891 137262.25 115540.7109 115854.2891 72410.67188 48135.03125 109119.9141 40999.81641 80287.53125 120128.8047 93572.03906 92055.20313
Melleolide D 643449.75 665222.1875 731793.4375 562995.9375 574014.0625 454248.5 126619.7031 432897.1875 228378.9531 160593.8906 711748.5 593546.8125 523961
PIP(16:0/22:4) 122043.5469 263575.1875 157538.9219 272122.6563 284520.0938 175453.5 253866.625 94556.16406 212867.4688 215005.0938 134421.125 423503.0625 447319.25
Cys/Cys/Ser/Ser/Ser 554565.9375 451048 442937.25 575217.0625 434255.2188 304030.0625 431551.7813 321135.5313 288130.3125 507010.5 631201.5625 413200.875 553571.75
Cys/Gly/His/Ser/Ser 30622.72656 111646.1797 151649.8594 149766.0781 33800.01563 108972.8359 109568.0703 224014.8438 103356.0234 145127.2813 74538.70313 147070.2031 138401.4688
3-O-alpha-L-rhamnopyranosyl-3-hydroxynonanoyl-3-hydroxydecanoic acid 178134.4063 146825.1094 197685.3438 118264.1719 164697.6563 130056.4922 128119.3906 182473.5781 139451.3594 126492.2969 149228.2344 135224.0313 137888.9531
Asn/Lys/Met/Cys 48143.42969 42796.30078 20327.18164 39435.87891 52105.49609 45753.66797 22959.04688 49181.45703 107343.3438 124591.9609 57849.01172 97935.51563 41042.89063
Ala/Met/Asp/Tyr 2581341.75 2548819.25 2632417.75 2146304 2288244.75 2873389 2468084.25 2555373.5 1785598.75 2091849.25 2383044.5 1968290.75 2364974.5
Asp/Met/Phe/Ser 1206017.875 1197234.125 963435.0625 1001402.5 1393102.625 1298239.625 1547563.375 1510782.875 1603140.625 1541569.125 1454873.25 947605.3125 1016877.813
LysoPE(0:0/20:5) 59523.36719 47826.47656 64379.39844 78722.41406 58158.21484 39106 63825.04297 103271.2031 96256.13281 92248.02344 67620.77344 57952.23438 101042.1797
sn-glycero-3-phospho-N-(arachidonoyl)ethanolamine 700205 442864.125 576513.75 712047.125 362238.4063 227897.9531 977278.375 1114277.375 732008.75 769467.5 442975.1875 568018.125 864378
3-(ADP)-glycerate 15258.52441 6404.125977 49504.25391 13902.84473 7957.594238 21110.74023 41130.51172 151817.375 64963.62109 74353.57813 17493.90234 13042.01465 15960.80762
Cys/Asp/Asp/Gly/Asn 46200.68359 70323.26563 60421.04297 64954.71484 38217.60156 0 73774.63281 64673.51953 40764.43359 118635.1797 80249.59375 71339.10156 60419.84766
1-Oleoylglycerophosphoserine 188232.3594 114306.1875 112803.9922 155021.9375 106443.8516 87215.17188 112819.2109 204410.0156 190833.5469 171191.8594 192758.5156 92022.53906 160438.0156
{2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid 12054.47363 25691.6543 22634.53516 42859.72266 38534.42578 32733.14648 51847.1875 72355.54688 224317.0781 71600.42969 10803.35645 24352.00586 28825.25391
1-Stearoylglycerophosphoserine 361136.7813 234702.125 269402.4688 395881.4063 271419.375 144292.7969 658691.4375 883052 1016490.813 733410.5 423387.5 336297.625 539434
Ile/Met/Thr/Tyr 0 79221.75781 143252.7813 100331.4844 71997.75 107977.8438 136733.2188 187587.3125 91104.08594 129768.1797 46950.70313 63847.67188 97073.70313
Ala/Cys/Cys/Cys/Glu 169268.0156 280331.5 313789.5313 381290.25 191635 289786.2813 496289.4688 464789.3438 351530.4063 379079.9375 170111.9063 324265.3438 329854.3438
Ala/Asp/His/Ser/Thr 51786.73047 73966.94531 124060.6563 62963.51172 58152.07813 70912.82813 0 64265.63672 69592.42188 26874.48438 52031.37109 77101.6875 55775.83594
Cyclic ADP-ribose 939015.625 791223.25 1471944.125 921219.9375 1179411.75 1058023.375 738794.0625 941459.4375 983735.75 995218.375 1143744.5 776547.5 885952.3125
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 102210.3828 151092.1094 330663 192074.4844 175746.6719 193474.0313 209522.2656 351525.625 219163.7969 210637.0313 138066.0938 158603.2656 277736
1-(eicosatetraenoyl)-sn-glycero-3-phosphoserine 160445.125 108621.875 55505.97266 116661.9375 69821.64844 0 212674.1094 187530.2656 158881.7188 241221.4375 163578.5156 144539.5313 222869.2813
Phe/Gly/Tyr/Tyr 46466.25391 111975.1328 101742.3594 88155.83594 70805 96772.625 78474.01563 117240.5078 86202.82813 101268.2109 55340.78516 90590.90625 88230.30469
Ile/Lys/Gln/Tyr 489880.9688 473699.6563 439743.625 477086.9375 443886.4375 419701.9063 349171.9688 393977.5625 401480.875 398659.9688 441347.7188 494032.4063 436730.2813
Gln/Leu/Lys/Tyr 421366.4063 397436.0313 419018.3125 393650.7813 451536.3125 446863.6563 362291.0625 405715.5313 412526.75 337244.2813 420249.4375 433763.0938 372574.1563
Adenosine diphosphate ribose 78335.40625 25638.11523 96254.13281 33536.55078 54223.40234 0 41036.93359 106804.9922 101973.7734 114215.5547 37105.67969 33810.22656 48041.74609
Ala/Phe/Tyr/Tyr 121332.7578 136209.2188 49812.89453 22528.99023 0 44815.33594 90480.11719 119822.3047 246219.5625 194411.5469 132775.9531 100795.9297 20079.0332
Uridine diphosphate glucose 1891189.375 2357285 6430324 4544260.5 2616332.25 2940695.75 4327733.5 4863088 3706223 3059783.5 2379406.5 2565361.75 4595206
1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine 52607.54297 83217.96875 99068.38281 90791.95313 74862.76563 85413.875 85159.42969 139982.0781 106363.1641 99117.38281 63034.53516 101549.0625 87317.44531
Uridine diphosphate glucuronic acid 32937.52344 37068.41016 62922 59315.18359 40562.65234 38360.30469 131747.875 149104.4219 200738.7031 130788.8984 42125.76172 45536.37109 64851.50391
Ile/Ile/Ile/Ile/Asn 480843.3438 408420.0625 411212.5938 422354.6563 438002.5938 351779.5313 400506.7813 344377.5 368316.4063 364052.4063 468080.2813 414255.125 418957.5
Asp/Ile/Ile/Ile/Ile 224099.7969 526981.375 1022378.813 1114793.625 1383105.25 1145572.625 1020198.125 1026557.5 465624.4375 652763.25 228196.8438 479989.4063 1281375.875
Ile/Ile/Ile/Ile/Gln 647636.125 664914.875 604057.4375 558362.5 622600.625 509791.0313 202162.5781 554050.4375 319642.9375 263003.9688 673904.5625 650656.875 602066.125
Glu/Ile/Ile/Ile/Ile 1600719.875 1528402.375 1504796.25 1726610 2082353.5 1316559.875 1504323.75 1317936.25 1338050.625 1675342.625 1601835.5 1623255 1569564.375
1-Stearoylglycerophosphoinositol 99199.23438 84868.34375 50867.15234 78448.21875 72079.80469 68953.64844 54320.81641 58194.59375 72885.53906 84198.78125 131833.9063 69210.77344 71322.625
Ile/Ile/Ile/Ile/Met 67897.5 66792.75781 111591.6641 100165.0078 74850.85938 80840.9375 78337.60938 88960.80469 93241.46875 87039.82813 65188.01563 78091.92188 81589.35938
PKOOA-PE 62225.51953 89177.96094 102508.2891 160796.6875 56186.32422 27270.99805 285248.875 329648.875 183721.7344 136669.3281 80149.17188 103423.3359 160621.7031
Uridine diphosphate-N-acetylglucosamine 686398.1875 1032445.563 2261675.5 1972847.25 991027.8125 1073391 1237637.375 1567270.25 921280.9375 995922.3125 766287.125 1115052.25 1920545.25
His/Lys/Met/Pro/Val 310312.8438 319333.1875 293595.0625 293462.3125 299423.4375 219218.2031 350430.875 345613.9688 265944.6875 326766.5625 268644.9063 262725.1875 329569.125
His/His/Pro/Pro/Gln 338358.6875 379693.6563 419347.7188 341703.375 320739.3438 294147.875 338003.3125 314559.5 361885.4063 307406.375 397929.7188 346735.4063 466949.4375
Cys/Cys/Glu/Met/Met 199335.625 213208.9219 398304.9688 188026.8125 313015.1875 276763.5313 719658.875 909429.4375 955913.1875 440082.5938 195695.2813 211595.625 208405.5313
PHODiA-PE 165155.4375 73985.85938 217502.8125 88770.9375 255450.5938 301356.25 354803.6875 370186.25 299033 224631.8281 101838.4219 86665.85156 86073.35938
Ala/Lys/Lys/Val/Trp 121164.5781 235932.7969 226754.1406 118656.625 161972.6875 216013.7813 222830.5938 345963.0938 320247.5313 256113.9531 148645.7344 164197.6406 107296.375
Kaempferol 3-(4''-acetyl-6''-p-coumarylglucoside) 1031894.313 1584988 1068355.75 1350925.25 1008306.438 1477032.875 1734242.75 1311888.875 940751.875 1676242.25 1055738.25 1487510.875 1386033.5
Ala/Glu/Phe/Pro/Trp 94973.26563 84239.375 89619.3125 95562.51563 91168.30469 81904.63281 66424.97656 80404.34375 75696.92188 90605.03125 83159.625 100969.1719 81825.39844
Phe/Ile/Lys/Lys/Asn 107208.4688 195893.6875 154913.4844 176099.6875 86339.60156 101601.9531 108366.875 111457.25 96320.6875 127570.5938 143006.0781 174139.5938 161630.4531
PA(14:0/18:0) 485893.4688 301666.5313 70999.46875 218459.0625 319710.0313 267378.7813 157587.25 0 36790.07813 137419.5 493971.8125 312153.5625 231970.5469
Asp/Glu/Glu/Met/Gln 127985.0313 135756.8594 105497.5547 101483.9141 96495.51563 81139.49219 0 75014.64063 0 0 107653.3984 100198.2578 84088.85938
Ala/Asp/Asp/Phe/Trp 262784.2813 260787.5938 449531.9063 351367.5313 324799.5938 299214.4063 341301.8125 263382 294102.0313 233037.7344 414891.6563 331718.4063 326651.375
Ganglioside GA1 (d18:1/22:0) 774979.6875 795159.125 297400.8438 500137.125 1030437.938 541121 263612.6563 61425.73047 131844.2969 302648.9375 760759.25 859628.6875 789525.0625
Phe/Phe/Phe/Pro/Thr 37253.69922 181300.6406 334556.625 181035.9063 91345.94531 224346.5625 293461.0313 441005.2188 163958.6406 232781.0469 71629.8125 145844.6875 177803.1406
Fenugreekine 6490499 5156251.5 10500000 5732472 8541580 7195879 5031757.5 6091427.5 6577150 6205359.5 7714719.5 5107170 5762564
Cys/Asp/Asp/Glu/Trp 86244.75 79763.60938 75560.85938 100472.5547 78680.92969 77257.95313 0 63230.29688 0 0 70352.8125 85360.42969 64642.12109
Ganglioside GA1 (d18:1/24:1) 196207.5313 174221.6094 144844.2656 162516.2031 142539.2969 121555.2969 86233.82031 60015.05859 118638.3203 106679.4609 144270.5469 167601.3906 175392.9531
Phe/Phe/Pro/Val/Tyr 148230.0156 131305.4688 61145.17969 46918.57031 22841.75391 35619.70703 201219.5156 224088.9688 265556.4688 410922.5313 123581.1016 103943.8984 39294.60938
PA(14:1/20:1) 2322409.25 1771143.625 874946.4375 1140973.25 1857261.125 1388577.625 791019.9375 562205.8125 484900.3125 878519.625 2811586 1578928.5 1578363
PA(14:0/20:1) 3136744.75 2318156 1591932.25 2380297.5 2600083 1981938.875 1116008.625 674897.4375 594836.75 1267287.75 3880468.75 2125478.75 2743746.25
nicotinamide guanine dinucleotide 9801.100586 39218.07031 86735.47656 21292.00781 11540.10059 60945.06641 74611.67969 223531.2188 110747.6016 85558.67969 0 44257.5 22124.03711
Asp/Glu/Phe/Met/Arg 67140.73438 78917.08594 66377.32031 72589.85156 69481.21875 43893.44141 190339.5313 80191.61719 124539.8281 174729.6875 89782.44531 76303.45313 63348.05859
PA(14:1/22:2) 1136460.375 824012.6875 582388.6875 657675.5 1120708 785113.875 416626.125 254667.5 247511.7031 561570.625 1143043.875 759527.625 772170.5625
PA(16:1/20:1) 1278710 1008171.063 628959.3125 1004458.813 1391852.875 987840.9375 564241 305692.3438 279494.9375 622915.9375 1493907.875 856351.5 1081889.625
PE(16:0/P-18:1) 124485.6328 144218.5156 138048.4688 162147.9531 115747.2578 107175.8047 125905.6016 100895.1719 100462.8516 98975.82031 140512.1094 119082.2344 146090.5625
PA(14:1/22:0) 1020044.125 923450.875 391813.75 719132.4375 997656.875 584386.875 351440.2813 195339.625 251661.6875 624333.5 1129188.375 847845.5625 868053.0625
PA(O-38:5) 451619.4375 381273.9688 193848.625 266210.9688 323413 225926.375 106075.5391 59833.34766 99477.60156 243351.6563 288721.0938 214887.4219 292222.2813
Digitalin 34830.61328 45001.58984 69980.20313 52982.44531 45460.73047 48040.40234 86185.89844 205377.3438 317808.25 203607.2031 31628.38672 72998.73438 65937.80469
PE(16:0(9Cp)/16:0(9Cp)) 733493.8125 668635.3125 828355 749412.625 936914.5625 891452.5 678158.75 708283.1875 603966.875 659897 780627 612904.125 839967.875
PE(14:0/20:1) 355972.3438 336479.5313 302390.125 255375.5313 615920.8125 479796.5 287490.125 202816.625 162057.0313 233431.75 274314.6875 221289.625 319366.0625
PE(18:1/16:0) 587488.0625 556312.875 527322 458618.125 788898.8125 639598.125 530333.5625 505068.6563 367473.7813 421535.5313 507711.4688 386250.0313 556194.6875
PA(16:0/22:6) 686315 446865.375 146786 157505.7344 348568.75 240341.9219 158613.3281 91048.04688 98783.08594 141452.6406 647769.4375 470685 193253.8281
PA(16:1/22:4) 798980.8125 687196.3125 307646.875 442068.0938 546451.875 476665.5938 321115.875 148218.4531 164542.125 382703.5625 962336.4375 593823.375 518885.4688
PE(18:1/P-18:0) 188157.4375 176020.9375 175323.5156 197609.6563 176156.4688 185141.4063 169592.2344 159328.5625 135490.8594 166126.3906 198300.6406 185609.3125 197201.1094
PE(14:1/22:2) 847448.625 916361.9375 1256393.375 982832.9375 1062169.75 1107449.125 1084155.125 1194487.75 1079082 1082823.375 784727.5625 857243.875 1001094.688
Pro/Gln/Gln/Trp/Trp 30189.64648 85371.22656 88403.1875 80568.89844 105252.1328 149715.6563 134850.2188 192159.1406 182415.7656 87376.96094 66081.54688 163913.7188 124904.5547
PE(18:0(11Cp)/16:0(9Cp)) 875848.375 861905.0625 1081215.375 908562.375 916492.75 985246.6875 1058332.5 1082010.875 807211 834368.9375 809759.8125 813095 1086626.5
PC(13:0/20:2) 282498.7188 314158.125 309719.75 563575.375 318509.2813 277268.5625 634019.75 315354.3438 209905.1563 515343.25 254720.375 438332.5313 268599.7813
PE(14:1/22:0) 471480.75 430249.75 494223.2188 384625.875 505370.5938 518643.6563 445179.6563 360848.8125 380626.8125 367074.4063 481668.9688 413206.5625 451274.3125
PG(16:0/18:1) 1257037.625 567704.25 707472.4375 569217.625 1033152.563 1948134.75 388388.4063 422768.8125 536995.4375 696260.5625 1572690.625 614456.875 805890.4375
PE(P-18:1/20:3) 683734.3125 752877.875 585226.5625 518624.625 725481.3125 620865.3125 638458.25 567339.4375 544536.3125 706873.5 583164.0625 533877.1875 547356.6875
PGP(a-13:0/i-16:0) 58922.50781 75174.82031 83307.4375 56892.52734 82720.67188 62439.30078 104603.7656 94070.34375 76539.85156 69394.21875 61850.85938 55145.99609 51918.56641
PS(16:0/18:1) 1329935.875 924847.125 1465146.875 1135487.875 1160057.625 1075667 1388017.25 1083017 1097117.625 1930618 1799246.125 854161.6875 1612392.75
PC(15:0/20:5) 2058775.125 2543060.5 2280364.75 2228072 1741016 2033611.75 2156608.5 2465626 1756810.5 2372803.5 1938613.625 2020108.625 1928242.875
PA(O-42:4) 545916.1875 517099.7188 522588.0938 557339.125 417194.1875 395261.5 538666.5 830618.5 643511.375 432623.125 589505.5 529342.25 537152.625
PE(16:0/22:4) 1653940.125 1979356.5 1900798.625 1622944.625 1424398 1625787.125 1824649.125 1852495.375 2006102.875 2096739.75 1656611 1762644.75 1713089.5
PC(P-16:0/20:3) 179291.7031 194798.6406 142284.4688 122071.9453 159450.0781 151283.5625 145520.5781 116374.3125 98891.35156 138877.4688 130732.5625 106393.3984 143624.0938
PG(16:0/20:3) 589716.4375 262337.5 230408.0781 253138.9219 358179.375 543189.5 74930.59375 124869.7422 182019.9531 363202.0313 686141.125 258913.4531 283014.75
PE(P-18:1/22:6) 426699.6875 475444.7188 260935.8594 282135.7813 350559.1563 398054.875 364799.7188 301103.625 275528.4063 348198.5 428540.3125 438693.9688 291393.1563
PG(18:0/18:2) 1174230.25 520336.9375 469579.3125 471696.1875 609362.75 1341599.875 213727.0781 303765.7813 486333.9063 807467.8125 1661826.125 571962.5625 540757.125
PE(P-18:1/22:5) 1201247.375 1156861 648517.8125 783019.0625 983152 1112287.875 917961.625 848333.0625 990577.0625 1309524.375 1350298 1120372.75 774456.375
PG(18:0/18:1) 1544476.5 553331.6875 377439.5313 400384.625 484679.125 824847.375 463173.1563 361339.3125 487664.0313 774592.25 1707128.75 739121.3125 552613.1875
PI(12:0/18:2) 778000.3125 803334 956481.875 987167.4375 948044.375 829244.5 794192.4375 933702.625 900845.5 807633.125 931233.9375 936019.8125 892660.25
PG(18:0/18:0) 342244.4375 427916.8125 472009.5 395367.1875 463102.625 499799.25 412188.4375 462084.75 455562.25 489423.3125 342227.6563 408974.875 501497.5625
PE(P-18:0/22:4) 382396.7188 603579.4375 699778.1875 818657.875 575084.625 563621.5 681695.5625 226695.6563 686491.8125 711366.5 369771.75 490868.7813 802946.9375
PS(16:0/20:4) 740211.125 620730.75 790394.0625 741732.1875 886460.5625 866565.1875 694606.5625 714579.5 368209.8125 648112.8125 908605.3125 527737.4375 836854.625
PS(16:0/20:3) 1086517.75 521999.7813 631783.0625 563776.125 600076.0625 612647.625 524695.25 617205.8125 413722.6875 556010.75 1280773.5 554699.375 778815.3125
PS(18:0/18:2) 3260008.75 2420754.25 2848389.75 2678207.75 2535200 2702383.75 2936168.75 2415752.75 1967584.125 3254993.5 4321907 2405598 3319059.25
Dulcoside A 14158.89453 118981.3984 215355.8281 93842.45313 45758.70703 129393.9375 165704.9219 335442.0313 117577.9453 172141.5313 18772.23242 80447.10156 80139.39844
PS(18:0/18:1) 7771871.5 5610373 6587863.5 6316651 6503965 6129309.5 5970855 4086866.75 3244436 4913337 9598087 5425353.5 8547088
PG(16:0/22:5) 291784.7813 218855.4063 189913.2031 188536.125 276007.5625 380415.5313 67636.09375 149014.1875 124009.7656 331321.9688 355470.375 171368.875 225567.0781
PS(20:3/18:3) 664250.75 550925.625 473436.7813 459343.1563 748716.3125 753362.1875 510058.0313 518326.75 373296.5625 617142.125 734874.875 452767.625 523879.4063
PS(18:1/20:4) 4406021.5 4334568 4347112.5 3806019.25 4973187 5326656 4443996 4386986 3038877.25 5478729 4672791 3600717 4472529
PS(18:0/20:4) 39700000 41100000 43800000 38100000 41500000 38600000 41900000 36500000 32800000 45800000 45600000 35800000 47800000
PG(18:4/22:6) 328504.6563 326170.4688 293632.625 349864.375 253751.125 322308.125 265643.2188 133936.625 207408 350323.9375 444893 438419.2813 551983.125
DGCC(20:5/20:5) 430877.0625 541744.8125 369557.8438 294507.2813 647427.6875 678261.9375 386094.5 813490.125 425989.5625 383915.5625 314525.1875 315693.0313 262924.5313
PI(O-34:0) 337854.4688 302757.0313 279708.8125 237455.0469 313642.1875 228800.0781 91163.51563 223646.3438 154612.9219 116563.7109 275540.2188 296514.2813 288674.4375
PS(39:4) 1111459.5 1046291.5 447756.5 491790.1875 410976.9688 389337.375 473334.2813 493538.6875 382237.875 529148.5625 1417829.5 938688.875 550187.6875
PS(18:2/22:6) 222761.4844 302242.4375 347645.5313 347914.7188 314628.6563 338926.5 397517.8125 406655.625 201269.3906 359729.7813 211638.5156 246022.2344 297296.5
PC(MonoMe(11,3)/MonoMe(11,3)) 10900000 10600000 9971975 9447804 9105207 8022351.5 10100000 8348976.5 8902967 12800000 11500000 8427427 11700000
PS(18:0/22:4) 3775435.75 4632166.5 5778339 5821824 3407901 3308373.75 5752555 4533867.5 4865323 6632331 4782118.5 3966155.75 7067120.5
PI(16:0/20:4) 466785.4688 545116.5 890787.1875 831442.8125 661169.4375 606694.6875 663031.3125 632520.1875 256789.2969 536262.375 451887.0313 465976.4688 884315.3125
PI(16:0/20:2) 688610.1875 331937.2188 449541.4375 483753.6875 478499.0938 536194.9375 363964.625 353054.4688 283942.0313 408464.375 779856.375 370481.9375 722972.25
PI(14:0/22:1) 1143030.25 625124.125 508650.3438 720994.625 678568.125 897958.625 374444.7188 257253.9375 533596.125 636130.75 1378139.75 611125 789131.3125
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose 32438.26953 50061.91406 63021.79688 39981.94141 36181.12109 38138.20703 46908.9375 58423.94531 100634.1953 113213.6172 42337.94922 38009.56641 39884.41016
PI(18:1/20:4) 236045.375 272309.4063 459601.4063 400665.625 388825.625 311105.625 294542.1563 364039.5 170765.5 260130.8438 394009.4688 239828.375 547661.75
PI(16:0/22:4) 1490353.875 1596518.875 2939515.5 2523466.75 1909157.625 1535053.875 2154451.5 1799733.125 980612.5625 1299156.5 1886960.75 1534428.125 3329446
Trihexosylceramide (d18:1/16:0) 80086.85156 100836.5 87406.28125 82060.24219 73416.34375 68347.34375 106848.8203 21651.19531 0 120082.2422 172885.9844 138106.4375 133140.4219
O-mannopyranosyl-alpha-1,3-[O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine 28351.88867 32293.06055 50138.41016 31905.97852 36610.78516 47282.74609 37087.44141 61353.21484 100051.2656 97096.49219 33503.43359 35609.69141 27825.39453
Trihexosylceramide (d18:1/24:1) 131323.2031 122604.1172 118009.2344 167957.75 219559.1719 155906.2656 104925.0938 0 9569.717773 152333.25 144504.5469 151386.2188 234466.0781
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY
Malonic semialdehyde 11.53406085 88.01591965 C00222 HMDB11111_HMDB0011111 0 OAKURXIZZOAYBC-UHFFFAOYSA-N
3-Hydroxypropenoate 12.376179 88.01593728 C12069 0 0 ZJKIBABOSPFBNO-OWOJBTEDSA-N
Pyruvic acid 7.807802438 88.01597937 C00022 HMDB0000243_HMDB00243 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N
Lactic acid 9.123705088 90.03161076 C00186_C00256 HMDB00190_HMDB01311_HMDB0144295_HMDB0000190_HMDB0001311 LMFA01050002 JVTAAEKCZFNVCJ-REOHCLBHSA-N
Phosphoramidate 27.84862565 96.99285745 C02306 0 0 PTMHPRAIXMAOOB-UHFFFAOYSA-N
Hydrogen phosphate 12.56075556 97.97701187 C00009 HMDB0002105_HMDB0001429_HMDB0002142_HMDB0000973_HMDB02142_HMDB02105 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N
Hexanal 4.305384322 100.0887713 C02373 HMDB05994_HMDB0005994 LMFA06000109 JARKCYVAAOWBJS-UHFFFAOYSA-N
Acetoacetic acid 13.33220216 102.0316549 C00164 HMDB0000060_HMDB00060 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N
Hydroxypyruvic acid 7.832848835 104.0109643 C00168 HMDB0001352_HMDB01352 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N
Glyceric acid 11.42923698 106.0265985 C00258 HMDB00139_HMDB0000139 0 RBNPOMFGQQGHHO-UWTATZPHSA-N
Imidazole-4-acetaldehyde 12.21214968 110.0479991 C05130 HMDB0003905_HMDB03905 0 MQSRGWNVEZRLDK-UHFFFAOYSA-N
selenium dioxide 12.51660374 111.9062626 0 0 0 JPJALAQPGMAKDF-UHFFFAOYSA-N
Monomethyl sulfate 12.40359722 111.9830207 C02704 0 0 JZMJDSHXVKJFKW-UHFFFAOYSA-N
Hydroxymethylphosphonate 14.1491016 111.9924359 C06455 0 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N
Uracil 11.86768744 112.0269495 C00106 HMDB00300_HMDB0000300 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N
2-Hydroxy-2,4-pentadienoate 14.71332342 114.0316563 C00596 0 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N
Formylpyruvate 14.76769058 116.0109153 C02150 0 0 YEZSWHPLZBZVLH-UHFFFAOYSA-N
Succinic acid 14.66348457 118.0266152 C00042 HMDB0000254_HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N
Erythrulose 14.58465697 120.0422427 C02022_C02045 HMDB06293 0 UQPHVQVXLPRNCX-UHFFFAOYSA-N
Threose 10.29103795 120.0422509 C06463 0 0 FMAORJIQYMIRHF-BCDHYOAOSA-N
Erythrose 12.22022177 120.0422673 C01796 HMDB02649_HMDB0002649 0 FMAORJIQYMIRHF-HERZVMAMSA-N
Taurine 14.7244617 125.0146204 C00245 HMDB00251_HMDB0000251 0 XOAAWQZATWQOTB-UHFFFAOYSA-N
2-Hydroxyethanesulfonate 10.22201416 125.9986969 C05123 HMDB0003903_HMDB03903 0 SUMDYPCJJOFFON-UHFFFAOYSA-N
2-(Methylthio)pyrazine 14.72749763 126.0251553 0 HMDB0033152 0 KBPBOWBQRUXMFV-UHFFFAOYSA-N
Thymine 14.96419216 126.0428532 C00178 HMDB00262_HMDB0000262 0 RWQNBRDOKXIBIV-UHFFFAOYSA-N
2-octenal 4.263888152 126.1044533 0 HMDB0030961_HMDB0013809 LMFA06000029 LVBXEMGDVWVTGY-UHFFFAOYSA-N
Pyroglutamic acid 9.90194997 129.0425674 C02237_C01879 HMDB0060262_HMDB0000805_HMDB00267_HMDB0000267 0 ODHCTXKNWHHXJC-VKHMYHEASA-N
4-Oxoproline 14.82976831 129.0425775 C01877 0 0 HFXAFXVXPMUQCQ-UHFFFAOYSA-N
Itaconic acid 12.4241507 130.0265683 C00490 HMDB02092_HMDB0002092 LMFA01170063 LVHBHZANLOWSRM-UHFFFAOYSA-N
2,5-Dioxopentanoate 11.64916662 130.0266088 C00433 HMDB0060365 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N
Ketoleucine 4.825002425 130.0629903 C00233 HMDB00695_HMDB0000695 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N
3-hydroxy-3-methyl-2-oxo-butanoic acid 12.53955989 132.0422293 C04181 0 LMFA01020277 DNOPJXBPONYBLB-UHFFFAOYSA-N
4-Hydroxy-2-oxopentanoate 13.70615195 132.0422564 C03589 0 LMFA01050466 HFKQINMYQUXOCH-UHFFFAOYSA-N
2-Acetolactate 14.57001908 132.0422702 C00900_C06010 HMDB06833_HMDB06855_HMDB0006855_HMDB0006833 LMFA01050472_LMFA01050460 NMDWGEGFJUBKLB-UHFFFAOYSA-N
(2R,4S)-2,4-Diaminopentanoate 23.8879286 132.0898893 C03943 0 0 PCEJMSIIDXUDSN-IUYQGCFVSA-N
Aspartic acid 14.65549999 133.0374688 C00049_C00402 HMDB00191_HMDB06483_HMDB0006483_HMDB0000191_HMDB0062501_HMDB0062186 0 CKLJMWTZIZZHCS-REOHCLBHSA-N
Malic acid 15.4960657 134.021505 C00497_C00149_C03668 HMDB0031518_HMDB0000156_HMDB00156_HMDB0000744 0 BJEPYKJPYRNKOW-REOHCLBHSA-N
2,3,4-trihydroxy-butanoic acid 12.1333538 136.0372081 C01620 HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N
Erythronic acid 15.84176095 136.0372295 0 HMDB0000613_HMDB00613 0 JPIJQSOTBSSVTP-PWNYCUMCSA-N
1-carboxymethylpyridinium 10.09150916 137.0475246 0 0 0 GJJPLKJBULCRQI-UHFFFAOYSA-O
Urocanic acid 12.28522097 138.0428584 C00785 HMDB00301_HMDB0034174_HMDB0000301_HMDB0062562 0 LOIYMIARKYCTBW-OWOJBTEDSA-N
Trigonelline 7.817428265 139.0633172 C01004 HMDB0000875 0 WWNNZCOKKKDOPX-UHFFFAOYSA-N
beta-methylenecyclopropyl pyruvate 12.62618581 140.0473105 0 0 0 IKTGVEIOCJLOFU-UHFFFAOYSA-N
2-Octenoic acid 4.599291572 142.0993702 0 HMDB00392_HMDB0000392_HMDB0001568 LMFA01030018_LMFA01030017 CWMPPVPFLSZGCY-SREVYHEPSA-N
N-Nitrosoproline 13.96846214 144.0531934 C19485 HMDB0041946 0 WLKPHJWEIIAIFW-UHFFFAOYSA-N
2-hydroxyparaconate 15.01022459 146.0216984 0 0 0 VCYINFNRMDFDMP-UHFFFAOYSA-M
2-Aceto-2-hydroxybutanoic acid 12.68370221 146.0579171 C06006_C00659 HMDB06900_HMDB0006900 LMFA01050501_LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N
Fagomine 13.1000973 147.089534 C10144 HMDB0033453 0 YZNNBIPIQWYLDM-HSUXUTPPSA-N
2-Hydroxyglutaric acid 14.71139109 148.0371402 C02630_C03196_C01087 HMDB00606_HMDB0000606_HMDB0000694_HMDB00694_HMDB0059655 LMFA01050483 HWXBTNAVRSUOJR-GSVOUGTGSA-N
3-carboxy-2,3-dihydroxypropanoate 16.93044442 150.0165213 C00552_C00898 HMDB00956_HMDB0062642 0 FEWJPZIEWOKRBE-UHFFFAOYSA-N
Arabinose 14.18995024 150.0527032 C00259 HMDB00646_HMDB0000646 0 SRBFZHDQGSBBOR-HWQSCIPKSA-N
Ribulose 14.75900673 150.0527942 C00309 HMDB00621 0 LQXVFWRQNMEDEE-ZZKAVYKESA-N
Xylose 12.25959046 150.0528449 C00181 HMDB00098_HMDB0000098 0 SRBFZHDQGSBBOR-IOVATXLUSA-N
Ribose 11.60629343 150.0529495 C00121 HMDB00283_HMDB0000283 0 HMFHBZSHGGEWLO-SOOFDHNKSA-N
Hydrocinnamic acid 4.814687647 150.0680688 C05629 HMDB00764_HMDB0000764 0 XMIIGOLPHOKFCH-UHFFFAOYSA-N
4-Hydroxyphenylacetaldehyde-oxime 7.96176446 151.0632932 C04353_C05602_C04350 0 0 TVXJJNJGTDWFLD-TWGQIWQCSA-N
N-Acetoxyarylamine 4.921476583 151.0633176 C02709 0 0 BJKZXRGDVGYJTP-UHFFFAOYSA-N
Arabitol 12.92818223 152.0684301 C01904_C00379_C00474 HMDB02917_HMDB00568_HMDB00508 0 HEBKCHPVOIAQTA-UHFFFAOYSA-N
Dopamine 7.813763288 153.0789542 C03758 HMDB0000073_HMDB00073 0 VYFYYTLLBUKUHU-UHFFFAOYSA-N
cyclo(glycyl-L-prolyl) 13.97372569 154.074214 0 0 0 OWOHLURDBZHNGG-YFKPBYRVSA-N
Orotic acid 9.662643595 156.0170879 C00295 HMDB0000226_HMDB00226 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N
Allantoin 13.60198441 158.0439684 C02348_C01551_C02350 HMDB00462_HMDB0000462 0 POJWUDADGALRAB-UHFFFAOYSA-N
Alanyl-D-alanine 10.94561663 160.084744 C00993 HMDB03459_HMDB0028680_HMDB0003459 0 DEFJQIDDEAULHB-QWWZWVQMSA-N
Hydroxyoctanoic acid 4.810085263 160.109917 0 HMDB0000711_HMDB02264_HMDB0002264_HMDB00711 LMFA01050020_LMFA01050313 JKRDADVRIYVCCY-UHFFFAOYSA-N
A-Ketoglutaric acid oxime 7.847050295 161.0323996 0 HMDB02467_HMDB0002467 0 RSXBEVMDACDZRB-ZZXKWVIFSA-N
2-Hydroxy-2-ethylsuccinic acid 13.53537661 162.0528403 C02488 HMDB0059758 LMFA01050454 YVYGHRNLPUMVBU-UHFFFAOYSA-N
2-Dehydro-D-xylonate 12.32397117 164.0319993 C02928 0 0 NKOHBIIOWAKHMF-GBXIJSLDSA-N
Rhamnose 11.34151011 164.0685772 C00507 HMDB0000849_HMDB00849 0 SHZGCJCMOBCMKK-JFNONXLTSA-N
4-Pyridoxolactone 13.75879228 165.0423803 C00971 HMDB03454_HMDB0003454 0 HHPDVQLBYQFYFA-UHFFFAOYSA-N
Arabinonate 12.60958284 166.0477715 C00545 HMDB00539 0 QXKAIJAYHKCRRA-LKHOQCSESA-N
2,3,4,5-Tetrahydroxypentanoic acid 13.18293619 166.0477946 C01685_C00502_C05411_C05412_C00878 HMDB0060255_HMDB00867_HMDB0059750 0 QXKAIJAYHKCRRA-UHFFFAOYSA-N
3-Phosphonopyruvate 15.47671886 167.982132 C02798 0 0 CHDDAVCOAOFSLD-UHFFFAOYSA-N
Phosphoenolpyruvic acid 17.070862 167.9823421 C00074 HMDB0000263_HMDB00263 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N
hydroxypyruvaldehyde phosphate 12.44391509 167.9823737 0 0 0 NZAAQWRNVFEKME-UHFFFAOYSA-N
Cysteic acid 15.05899051 169.0042855 C00506 HMDB0002757_HMDB02757 0 XVOYSCVBGLVSOL-UHFFFAOYSA-N
Phosphodimethylethanolamine 14.7956945 169.0500463 C13482 HMDB0060244 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N
Dihydroxyacetone phosphate 14.96187247 169.9979811 C00111 HMDB0001473_HMDB01473 0 GNGACRATGGDKBX-UHFFFAOYSA-N
Tetrahydrodipicolinate 7.820636815 171.0531145 C03972 HMDB0012289_HMDB12289 0 CXMBCXQHOXUCEO-UHFFFAOYSA-N
Glycerol 3-phosphate 14.62139809 172.0135942 C00093_C00623 HMDB00126_HMDB0000126 0 AWUCVROLDVIAJX-GSVOUGTGSA-N
Hydantoin-5-propionic acid 15.00640059 172.0482759 C05565 HMDB01212_HMDB0001212 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N
Quinaldic acid 7.807717193 173.0476081 C06325 HMDB00842_HMDB0000842 0 LOAUVZALPPNFOQ-UHFFFAOYSA-N
Dehydroascorbic acid 17.23097622 174.0164381 C05422_C00425 HMDB01264_HMDB0001264 0 SBJKKFFYIZUCET-DUZGATOHSA-N
N-Acetyl-L-aspartic acid 14.17847154 175.0480539 C01042 HMDB0000812_HMDB00812 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N
Ureidosuccinic acid 16.20061907 176.0433786 C00438 HMDB00828_HMDB0000828 0 HLKXYZVTANABHZ-REOHCLBHSA-N
N5-formyl-N5-hydroxy-L-ornithine 12.19442837 176.0796554 0 0 0 KORLZEIJSHHTDW-UHFFFAOYSA-N
Alanyl-Serine 11.52539248 176.0796769 0 HMDB0028696 0 IPWKGIFRRBGCJO-UHFFFAOYSA-N
4-Hydroxy-4-methylglutamate 12.79313607 177.0637128 C06034 0 0 ONTAOGAXMOTXQW-DZSWIPIPSA-N
3,3'-Thiobispropanoic acid 7.81768582 178.0300053 0 HMDB0031162 0 ODJQKYXPKWQWNK-UHFFFAOYSA-N
2-Keto-3-deoxy-D-gluconic acid 11.63154735 178.0477345 C01216_C00204 HMDB0001353_HMDB01353 LMFA01050486_LMFA01050475 WPAMZTWLKIDIOP-NQXXGFSBSA-N
2,4,6/3,5-Pentahydroxycyclohexanone 12.25947469 178.0477408 C00691 0 0 VYEGBDHSGHXOGT-ZLIBEWLCSA-N
Hippuric acid 8.038200208 179.0582087 C01586 HMDB11723_HMDB0000714_HMDB0062583 0 QIAFMBKCNZACKA-UHFFFAOYSA-N
N-Acetylanthranilate 6.761063265 179.058215 C06332 0 0 QSACCXVHEVWNMX-UHFFFAOYSA-N
Nicotinuric acid 13.98066219 180.0535121 C05380 HMDB03269_HMDB0003269 0 ZBSGKPYXQINNGF-UHFFFAOYSA-N
Glucose 14.71844735 180.0633304 C00031_C00221 HMDB00122_HMDB0000122 0 WQZGKKKJIJFFOK-GASJEMHNSA-N
Mannose 14.31847663 180.0633394 C00159 HMDB00169_HMDB0000169 0 WQZGKKKJIJFFOK-QTVWNMPRSA-N
Galactose 12.48278114 180.0633477 C00124_C00984 HMDB0033704_HMDB00143 0 WQZGKKKJIJFFOK-SVZMEOIVSA-N
Fructose 13.21045557 180.0633788 C00095 HMDB00660 0 RFSUNEUAIZKAJO-VRPWFDPXSA-N
myo-Inositol 16.99541785 180.063387 C00137_C06152_C06153 HMDB0062138_HMDB0034220_HMDB0006088_HMDB06088_HMDB0240209_HMDB0000211_HMDB0240211_HMDB00211_HMDB0240208_HMDB0240210_HMDB0240207 0 CDAISMWEOUEBRE-GPIVLXJGSA-N
Beta-Tyrosine 7.812114595 181.0738315 C04368 HMDB0003831_HMDB03831 0 JYPHNHPXFNEZBR-UHFFFAOYSA-N
Hydroxyphenyllactic acid 8.529382817 182.0578902 C03964_C03672 HMDB00755_HMDB0000755 0 JVGVDSSUAVXRDY-UHFFFAOYSA-N
Mannitol 13.93405554 182.0789766 C00392 HMDB0000765_HMDB00765 0 FBPFZTCFMRRESA-KVTDHHQDSA-N
4-Pyridoxic acid 7.814677962 183.0531261 C00847 HMDB0000017_HMDB00017 0 HXACOUQIXZGNBF-UHFFFAOYSA-N
2'-hydroxypyridoxol 7.917991307 185.0687727 0 0 0 FLVIETJQVDUKMQ-UHFFFAOYSA-N
8-keto-7-aminoperlagonate 4.837808705 185.1051616 0 0 0 SPEOMSNDOPIARV-UHFFFAOYSA-N
2-Phospho-D-glyceric acid 17.57900253 185.9928833 C00631 HMDB03391_HMDB0003391 0 GXIURPTVHJPJLF-UWTATZPHSA-N
2-Hydroxy-3-(phosphonatooxy)propanoate 16.46336765 185.9929901 C00197 HMDB00807_HMDB0060180 0 OSJPPGNTCRNQQC-UWTATZPHSA-N
AMPA 14.11002906 186.0639762 C11033 0 0 MGRVRXRGTBOSHW-UHFFFAOYSA-N
Indoleacrylic acid 8.799807297 187.063293 0 HMDB0000734_HMDB00734 0 SXOUIMVOMIGLHO-AATRIKPKSA-N
2-Keto-6-acetamidocaproate 7.966519083 187.0845003 C05548 HMDB0012150_HMDB12150 0 NGCXIFFZXAZRAF-UHFFFAOYSA-N
alpha-Amino-gamma-oxalylaminobutyric acid 16.11000713 190.059018 C08266 0 0 DSBZQNMJXKJWTO-VKHMYHEASA-N
N5-acetyl-N5-hydroxy-L-ornithine 11.18991179 190.095362 0 0 0 LUZHSHCYVQASCO-UHFFFAOYSA-N
2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 12.52833091 191.079278 C16850 0 LMFA01050473 IFMHGOADXGYWMO-UHFFFAOYSA-N
Glucuronate 14.08604444 194.0426276 C00191 HMDB00127 0 AEMOLEFTQBMNLQ-AQKNRBDQSA-N
1-O-Methyl-myo-inositol 12.42783208 194.0789662 C03659 0 0 DSCFFEYYQKSRSV-DQUUFWEPSA-N
D,L--methylphosphinothricin 12.29014455 195.0662466 0 0 0 BGDOUYCSLAVFRE-UHFFFAOYSA-N
1-thio--D-glucose 8.035687347 196.0405292 0 0 0 JUSMHIGDXPKSID-UHFFFAOYSA-N
Altronate 13.95625118 196.058259 C00817 0 0 RGHNJXZEOKUKBD-AIHAYLRMSA-N
Gluconic acid 13.1321809 196.0582617 C00880_C00800_C00770_C15930_C00514_C00257 HMDB03290_HMDB00625 0 RGHNJXZEOKUKBD-UHFFFAOYSA-N
Clavulanate 7.811061213 199.0480694 C11833_C06662 HMDB0014904 0 HZZVJAQRINQKSD-PBFISZAISA-N
Bergaptol 14.98185988 202.0266351 C00758 HMDB0013679 0 GIJHDGJRTUSBJR-UHFFFAOYSA-N
Indolepyruvate 8.948229588 203.0580376 C00331 HMDB0060484 0 RSTKLPZEZYGQPY-UHFFFAOYSA-N
beta-aspartyl-L-alanine 14.24839839 204.0744299 0 HMDB11162_HMDB0011162 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N
Alanyl-Aspartic acid 15.83375195 204.0745341 0 HMDB0028683 0 XAEWTDMGFGHWFK-UHFFFAOYSA-N
gamma-Glutamylglycine 15.02617388 204.0746101 0 HMDB11667_HMDB0011667 0 ACIJGUBIMXQCMF-BYPYZUCNSA-N
N6-Acetyl-N6-hydroxy-L-lysine 17.82029022 204.1110773 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N
N-Acetyl-D-fucosamine 10.77311887 205.0949901 C15480_C15481 0 0 XOCCAGJZGBCJME-IANFNVNHSA-N
N-Ethylglycocyamine 13.32361424 207.1107267 C02852 0 0 CTNBESGEKMCKRZ-AACCOFLISA-N
Garcinia acid 15.83322851 208.0219692 0 HMDB0031159 LMFA01050511 ZMJBYMUCKBYSCP-UHFFFAOYSA-N
N-Benzyloxycarbonylglycine 4.452199465 209.068813 C03710 0 0 CJUMAFVKTCBCJK-UHFFFAOYSA-N
Hydroxyphenylacetylglycine 7.807023392 209.0688369 C05596 HMDB0000735_HMDB00735 0 CPPDWYIPKSSNNM-UHFFFAOYSA-N
Glucaric acid 16.49313169 210.037672 C01807_C00879_C00818_C01357 HMDB00639_HMDB0029881 LMFA01170107 DSLZVSRJTYRBFB-UHFFFAOYSA-N
Sedoheptulose 13.52632448 210.0739778 C02076 HMDB03219 0 HAIWUXASLYEWLM-QTSLKERKSA-N
beta-D-Sedoheptulopyranose 11.76397612 210.0743164 C08355 0 0 HAIWUXASLYEWLM-BNWJMWRWSA-N
phosphinomethylmalate 13.00733784 212.0085719 0 0 0 ZKRDXWTUWPUWEG-UHFFFAOYSA-N
P-DPD 15.05678033 212.0086196 0 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-N
phosphinomethylisomalate 12.21816584 212.0086369 0 0 0 RZQCPFXISXNJHP-UHFFFAOYSA-N
Traumatin 4.294993963 212.1413352 C16309 HMDB0037326 LMFA01060094_LMFA01060093 INMKWUNQKOWGEZ-VQHVLOKHSA-N
2-Amino-9,10-epoxy-8-oxodecanoic acid 12.70206852 215.1156662 C12027 0 LMFA01060176 PFDHVDFPTKSEKN-JAVCKPHESA-N
2-C-Methyl-D-erythritol 4-phosphate 13.43758075 216.0401244 C11434 0 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N
Valyl-Valine 7.80893037 216.1470678 0 HMDB0029140 0 KRNYOVHEKOBTEF-UHFFFAOYSA-N
beta-aspartyl-L-serine 15.29350888 220.0695625 0 HMDB11168_HMDB0011168 0 NXUUVXVCYTVIQQ-UHFFFAOYSA-N
N2-hydroxy-L-tryptophan 10.81692148 220.0849991 0 0 0 PNBGTYVVHKDDFM-JTQLQIEISA-M
3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 10.93551194 220.1059244 0 0 0 URHGTJHSHKLWGZ-UHFFFAOYSA-N
D-galactopyranosyl trimethylammonium bromide 13.33905246 221.1263452 0 0 0 XJJVSXNWONDQRZ-QMGXLNLGSA-N
Phenylalanyl-Glycine 7.827710732 222.1000909 0 HMDB0028995 0 GLUBLISJVJFHQS-UHFFFAOYSA-N
N-acetyl -D- glucosaminitol 13.26418685 223.1056457 0 0 0 DWAICOVNOFPYLS-UHFFFAOYSA-N
4-Amino-4-deoxychorismate 12.73070659 225.063711 C11355 0 0 OIUJHGOLFKDBSU-HTQZYQBOSA-N
2-amino-2-deoxy-isochorismate 11.37046125 225.0637144 0 0 0 OKLGKGPAZUNROU-UHFFFAOYSA-N
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 4.487076043 225.1001329 0 HMDB0142154 0 BQHWFYPBSKGBMV-NSHDSACASA-N
2,3,4,5,6,7-Hexahydroxyheptanoic acid 14.60553312 226.0688093 0 HMDB0240292 0 KWMLJOLKUYYJFJ-GASJEMHNSA-N
trans-Tetra-dec-2-enoic acid 4.021508203 226.1926773 0 HMDB10732_HMDB0010732 LMFA01030047_LMFA01031161 IBYFOBGPNPINBU-OUKQBFOZSA-N
PA 15.25958311 228.0034257 0 0 0 YOMDOOYNZDMRMW-UHFFFAOYSA-N
Myristic acid 4.012715237 228.208952 C06424 HMDB00806_HMDB0000806 LMFA01010044_LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 14.38153039 229.0584313 C04796 0 0 PIYTUGMLAKPQKI-HOXQHFATSA-N
Ribose 5-phosphate 15.19444096 230.0192901 C00117 HMDB0001548_HMDB01548 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N
6-Methoxy-3-(2-thiazolyl)-1H-indole 15.00217679 230.051485 0 HMDB0038632 0 FGXYYCWDPYDAOS-UHFFFAOYSA-N
Aspartyl-L-proline 15.02709649 230.0902784 0 HMDB0028761_HMDB0002335_HMDB02335 0 UKGGPJNBONZZCM-WDSKDSINSA-N
Isoleucyl-Valine 7.81680956 230.1627472 0 HMDB0028920 0 BCXBIONYYJCSDF-UHFFFAOYSA-N
1,2-dibutyrin 4.82838255 232.131126 0 0 0 AWHAUPZHZYUHOM-VIFPVBQESA-N
Lomustine 12.30504321 233.0928056 C07079 HMDB0015337 0 GQYIWUVLTXOXAJ-UHFFFAOYSA-N
Ala/Gly/Ser 12.50575923 233.101752 0 0 0 NBTGEURICRTMGL-WHFBIAKZSA-N
beta-aspartyl-L-threonine 15.15875505 234.0852519 0 HMDB11169_HMDB0011169 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N
Cysteinosuccinic acid 16.72105913 237.0309298 0 HMDB0029418 0 XPKKFTKCRVIDAG-UHFFFAOYSA-N
N-Glycolyl-D-glucosamine 12.67636883 237.0849995 C03521_C03146 0 0 KSWRTSFNOKOHBE-PNAXYBNRSA-N
N-Acetyl-D-glucosaminate 12.05976983 237.0851032 C01133 0 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N
15(R)-hydroperoxy-EPE 9.61687278 238.0985786 0 HMDB0062295 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 4.762355652 239.0794821 0 HMDB0131468 0 UFBSPOIKQBQXCT-UHFFFAOYSA-N
glycero-L-galacto-Octulose 14.78115328 240.0845359 0 HMDB0029954 0 HYWDXGGHANXDIV-UHFFFAOYSA-N
Methocarbamol 7.822224827 241.094969 0 HMDB0014567 0 GNXFOGHNGIVQEH-UHFFFAOYSA-N
6-deoxy-5-ketofructose-1-phosphate 13.5924753 242.0191272 0 0 0 XBUYIELOLLPBOC-UHFFFAOYSA-N
Inositol cyclic phosphate 17.12685815 242.0192138 C04299 HMDB01125_HMDB0001125 0 SXHMVNXROAUURW-FTYOSCRSSA-N
methanofuran biosynththesis intermediate MF3 16.57351848 242.0193861 0 0 0 BMSSTXPSRCSJBF-UHFFFAOYSA-N
FA methyl(14:0) 3.976146138 242.2247237 C16665 0 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N
Fuculose 1-phosphate 13.44798528 244.0349095 C01099 0 0 PTVXQARCLQPGIR-KGJVWPDLSA-N
Isoleucyl-Asparagine 8.862699505 245.1373245 0 HMDB0028902 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N
rhamnitol-1-phosphate 22.06139152 246.0503681 0 0 0 ZCDHQTZAGLCRPK-UHFFFAOYSA-N
Glycerophosphoglycerol 12.36890699 246.0505974 C03274 0 0 LLCSXHMJULHSJN-UHFFFAOYSA-N
gamma-Glutamylvaline 11.19860561 246.121669 0 HMDB0011172_HMDB11172 0 AQAKHZVPOOGUCK-XPUUQOCRSA-N
beta-aspartyl-L-leucine 11.68206557 246.121681 0 HMDB11166_HMDB0011166 0 IYJILWQAFPUBHP-UHFFFAOYSA-N
N-Succinyl-L-glutamate 13.59056423 247.0692492 C05931 0 0 JCNBNOQGFSXOML-YFKPBYRVSA-N
4-bromodiphenyl ether 17.42474872 247.9839788 0 0 0 AHDAKFFMKLQPTD-UHFFFAOYSA-N
Pyridoxine 5'-phosphate 13.48203712 249.0403575 C00627 HMDB0001319_HMDB01319 0 WHOMFKWHIQZTHY-UHFFFAOYSA-N
1-deoxy-1-morpholino-D-fructose 11.82078282 249.1214168 0 0 0 WEFIJUJCAJBJLB-IMSYWVGJSA-N
Galactosylglycerol 13.70775376 254.1003416 C05401 HMDB0038664_HMDB0006790_HMDB06790 0 NHJUPBDCSOGIKX-VGPGGAHRSA-N
Gallicynoic acid A 4.249512807 254.1518807 0 0 LMFA01050575 WSAOFJBMEVAKDJ-YVMONPNESA-N
Palmitoleic acid 3.956707248 254.2248094 C08362 HMDB03229_HMDB0012328_HMDB0003229_HMDB12328 LMFA01030056_LMFA01030057 SECPZKHBENQXJG-FPLPWBNLSA-N
N-D-Glucosylarylamine 7.801110758 255.1105981 C03142 0 0 LKZGXPMJCWRGTC-RMPHRYRLSA-N
ancymidol 7.806355923 256.1207866 0 0 0 HUTDUHSNJYTCAR-UHFFFAOYSA-N
Palmitic acid 3.946203625 256.240306 C00249 HMDB00220_HMDB0000220 LMFA01010001_LMFA01010046 IPCSVZSSVZVIGE-UHFFFAOYSA-N
Lofexidine 13.13537586 258.0327965 0 HMDB0015606 0 KSMAGQUYOIHWFS-UHFFFAOYSA-N
glycerophosphoserine 14.27817823 259.0455274 0 0 0 ZWZWYGMENQVNFU-UHFFFAOYSA-N
Methyl-5-thio-D-ribose 1-phosphate 12.57301824 260.0119389 C04188 HMDB00963 0 JTFITTQBRJDSTL-KAZBKCHUSA-N
Hexose phosphate 14.80863336 260.0298109 C02965_C02962 0 0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N
Fructose 6-phosphate 15.69516243 260.0298707 C00085 HMDB0000124_HMDB00124 0 GSXOAOHZAIYLCY-HSUXUTPPSA-N
Glucose 6-phosphate 16.4097543 260.0299399 C00092 HMDB01401_HMDB0001401 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N
Ala/Asp/Gly 14.72208541 261.0961149 0 0 0 KIUYPHAMDKDICO-WHFBIAKZSA-N
Sorbitol-6-phosphate 14.82705398 262.0455001 C00644_C02810_C01096 HMDB05831_HMDB01530_HMDB0005831 0 GACTWZZMVMUKNG-UHFFFAOYSA-N
beta-aspartyl-L-glutamic acid 13.84652526 262.0802852 0 HMDB11164_HMDB0011164 0 DBMVITQDGVMXEY-UHFFFAOYSA-N
1-[(3-Carboxypropyl)amino]-1-deoxyfructose 11.04278466 265.1163352 0 HMDB0038663 0 HUEOABWGBTXQNF-SFKDOBOXSA-N
2,3-Diphosphoglyceric acid 17.59978498 265.9595476 C01159 HMDB01294_HMDB0001294 0 XOHUEYCVLUUEJJ-UWTATZPHSA-N
5'-Oxoinosine 11.62264099 266.0644944 C01993 0 0 UXDAQDIRNNXQHZ-KQYNXXCUSA-N
Phenylalanyl-Threonine 7.837548293 266.1268098 0 HMDB0029005 0 NYQBYASWHVRESG-UHFFFAOYSA-N
2(alpha-D-Mannosyl)-D-glycerate 14.56127018 268.0796813 C11544 0 0 DDXCFDOPXBPUJC-WEDYNZIRSA-N
10-methyl-hexadec-7-enoate 3.963447353 268.2404855 0 0 0 OEOQZQDQDCPYDB-FLIBITNWSA-M
2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 4.719422855 269.0901687 0 HMDB0142117 0 WIGPKROUXMWBRT-UHFFFAOYSA-N
erythro-L-galacto-Nonulose 16.55284084 270.0955083 0 HMDB0029955 0 USEZWDIVUDJKCA-UHFFFAOYSA-N
2-hexyl-3-oxodecanoate 4.02484227 270.2196254 0 0 0 UVCZASASCDVJMK-CQSZACIVSA-M
Heptadecanoic acid 3.92262368 270.2560685 0 HMDB02259_HMDB0002259 LMFA01010017_LMFA01010048 KEMQGTRYUADPNZ-UHFFFAOYSA-N
PE 8.792116727 271.0459043 0 0 0 FNMRNKWEDURENQ-UHFFFAOYSA-N
(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 22.06213757 272.0298696 0 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N
indole-3-acetyl-proline 4.799984422 272.1153537 0 0 0 STGVBTJKCSSKNP-UHFFFAOYSA-N
(2R,3S)-2-hexyl-3-hydroxydecanoate 4.057125603 272.2352771 0 0 0 MAJPNCZLAWPPTG-CABCVRRESA-M
N2-gamma-Glutamylglutamine 14.61492687 275.1120807 C05283 HMDB11738_HMDB0011738 0 JBFYFLXEJFQWMU-WDSKDSINSA-N
2-Carboxy-D-arabinitol 1-phosphate 16.63347203 276.0250019 C04234 0 0 UJTMIRNFEXKGMS-UHFFFAOYSA-N
6-Phosphogluconic acid 17.15111022 276.0250533 C00345 HMDB0001316_HMDB01316 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N
2-C-methyl-D-erythritol-2,4-cyclodiphosphate 15.00232962 277.99596 0 0 0 SFRQRNJMIIUYDI-UHNVWZDZSA-L
Pyrimidine 5'-deoxynucleotide 14.71137152 278.066027 C08249 0 0 OEUMKDRFRJFWKM-DJLDLDEBSA-N
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 4.025837742 278.1884518 C10482 HMDB0030801 0 CZNLTCTYLMYLHL-UHFFFAOYSA-N
FA (18:3) 3.934381127 278.2247864 0 0 LMFA01030140_LMFA01031055 FEWFGHQMEYATJR-XTEDJDMISA-N
1-Methoxyspirobrassinin 14.6894079 280.0342366 0 HMDB0034303 0 HXTLALYTXJCGLD-UHFFFAOYSA-N
N-carbobenzyloxy-L-glutamine 10.75494145 280.1061044 0 0 0 JIMLDJNLXLMGLX-JTQLQIEISA-M
FA (18:2) 3.921173685 280.2404189 0 0 LMFA01030115 QJKCKUNKNNYJNS-BNFZFUHLSA-N
Xylobiose 13.73042742 282.0953236 C01630 0 0 LGQKSQQRKHFMLI-WSNPFVOISA-N
octadecenoic acid 3.91134034 282.2560463 0 HMDB0062242 LMFA01030069_LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N
Stearic acid 3.900071513 284.2716417 C01530 HMDB00827_HMDB0000827 LMFA01010018_LMFA01010047 QIQXTHQIDYTFRH-UHFFFAOYSA-N
Ile/Gly/Val 7.849777655 287.1844845 0 0 0 VOBYAKCXGQQFLR-LSJOCFKGSA-N
Orotidine 11.8593 288.0595632 C01103 HMDB0000788_HMDB00788 0 FKCRAVPPBFWEJD-XVFCMESISA-N
Ile/Ala/Ser 9.085782097 289.1636165 0 0 0 HDOYNXLPTRQLAD-JBDRJPRFSA-N
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate 15.81153305 290.0405414 C04691 0 0 PJWIPEXIFFQAQZ-PUFIMZNGSA-N
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 12.84208744 291.0955168 C04580 0 0 JINJZWSZQKHCIP-IUSKBOIHSA-N
2,7-Anhydro-alpha-N-acetylneuraminic acid 12.27070026 291.0955826 C04521 0 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N
3,4,5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid 10.17123496 294.058266 0 HMDB0130026 0 NDPWWRLMAKENDI-UHFFFAOYSA-N
Quinalphos 4.10428165 298.0545374 C11030 0 0 JYQUHIFYBATCCY-UHFFFAOYSA-N
3-Oxooctadecanoic acid 3.964234073 298.2510523 0 HMDB0010736_HMDB10736 LMFA01060060_LMFA02000240 YQGGUZWHNVQJMF-UHFFFAOYSA-N
Tuberculostearic acid 3.894181163 298.2872509 C16794 HMDB0004085_HMDB04085 LMFA01020269_LMFA01020015_LMFA01020396 BEOUGZFCUMNGOU-UHFFFAOYSA-N
diazaborine 10.68680924 300.0736485 0 0 0 UQIDNSKBUXCODH-UHFFFAOYSA-N
6,7-Dihydroxy-5,4'-dimethoxy-flavylium 9.626750805 300.099159 0 0 LMPK12010441 XPZAWRNPMRAKDD-UHFFFAOYSA-O
2-Hydroxystearic acid 3.968823932 300.266578 C03045_C03042 HMDB0062549 LMFA02000120_LMFA01050054_LMFA01050286_LMFA01050485_LMFA02000195 KIHBGTRZFAVZRV-UHFFFAOYSA-N
Febrifugine 8.361438075 301.1426244 C10677 0 0 FWVHWDSCPKXMDB-LSDHHAIUSA-N
Pyrogallol-2-O-glucuronide 15.05672086 302.0633808 0 HMDB0060017 0 SOHXEAWMMVSJFL-COGRHJPHSA-N
kauralexin B1 3.972546825 302.2249541 0 0 0 DULGJEIWRQIEDP-UHFFFAOYSA-M
kauralexin A1 3.905822895 304.2405382 0 0 0 KNCGYSOHQZGPKT-UHFFFAOYSA-M
N-(4-oxoglutaryl)-L-cysteinylglycine 11.93027124 306.0523606 0 0 0 PMIVQUCENWNWHX-YFKPBYRVSA-L
O-Acetylneuraminic acid 15.18379501 309.1053705 C03525 0 0 BJOZNDRNJJZHPZ-LUWBGTNYSA-N
N-acetylneuraminate 13.01561558 309.1062458 C00270 HMDB00230 0 SQVRNKJHWKZAKO-SACGTNBBSA-N
Ala/Gly/Tyr 7.877718303 309.1326148 0 0 0 NIZKGBJVCMRDKO-KWQFWETISA-N
Ribose 1,5-bisphosphate 17.1743606 309.985738 C01151 HMDB11688 0 AAAFZMYJJHWUPN-AIHAYLRMSA-N
6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 14.60842329 310.0894928 0 HMDB0127649 0 FPMYMXMFCSWJAE-UHFFFAOYSA-N
2'-phospho-cyclic ADP-ribose 16.37206931 310.5141234 0 0 0 FUQPZSKOSARDNY-KEOHHSTQSA-K
tunicamine 14.31076324 311.1216335 0 0 0 VEIVJIBQYGHAIH-AXBJHQMOSA-O
Arachidic acid 3.867625618 312.3031083 C06425 HMDB02212_HMDB0002212 LMFA01010049_LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N
Flunitrazepam 12.61019033 313.0865518 0 HMDB0015510 0 PPTYJKAXVCCBDU-UHFFFAOYSA-N
Margaroyl-EA 3.864629885 313.297783 0 0 LMFA08040049 GCCFMSAXQJECNH-UHFFFAOYSA-N
9,10-DHOME 4.210838375 314.2459012 C14828 HMDB0031679_HMDB04704_HMDB0004704 LMFA01050350_LMFA02000229_LMFA02000161_LMFA02000235_LMFA01050126 XEBKSQSGNGRGDW-YFHOEESVSA-N
sulfoquinovosyl-1-O-dihydroxyacetone 9.27025031 316.0471295 0 0 0 QIDXYXWDZKLVBN-ZEBDFXRSSA-M
2,5-dihydroxybenzoate 2-O--D-glucoside 15.12910105 316.0798039 0 0 0 GEZJVEGHJRPQEX-BZNQNGANSA-M
coptisine 12.91434544 319.0838792 0 0 0 XYHOBCMEDLZUMP-UHFFFAOYSA-N
Ile/Pro/Pro/Gln/Trp 4.387085803 319.6693869 0 0 0 FYYRHZPXBVBZMO-RWXUZHKTSA-N
{2-hydroxy-5-[-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid 14.99645268 320.0345179 0 HMDB0135412 0 NBIIOVFNJQYTKU-SOFGYWHQSA-N
8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone 9.53071138 320.0445116 0 0 LMPK12140304 ZOHPKYIJNNAJAJ-UHFFFAOYSA-N
3-Deoxy-D-manno-octulosonate 8-phosphate 16.07872152 320.0510821 C04478 0 0 IZZNRKJLBIYBJN-XMABDTGBSA-N
Formylfusarochromanone 22.06493553 320.1374491 0 HMDB0038970 0 ZSARLQOBZZVZSB-UHFFFAOYSA-N
sulfonic acid 14.98943436 322.0873127 0 HMDB0142472 0 QIFDCILTTXPUSC-UHFFFAOYSA-N
Avenic acid A 15.03466562 322.1376623 0 HMDB0030416 0 QUKMQOBHQMWLLR-UHFFFAOYSA-N
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose 15.96543976 326.1214541 C08244 0 0 VSRVRBXGIRFARR-OUEGHFHCSA-N
6-(5-ethyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 14.96283965 330.095184 0 HMDB0128028 0 OXMMOCDGLISCPM-UHFFFAOYSA-N
Docosapentaenoic acid (22n-6) 3.874702905 330.2561713 0 HMDB0001976_HMDB13123 LMFA04000064_LMFA01030182 AVKOENOBFIYBSA-WMPRHZDHSA-N
1-(sn-Glycero-3-phospho)-myo-inositol 15.76704384 334.0668468 C01225 HMDB0011649_HMDB11649 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N
Glu/Ser/Thr 14.66779524 335.1329812 0 0 0 JWNZHMSRZXXGTM-XKBZYTNZSA-N
erucamide 4.32368237 337.3346431 0 0 0 UAUDZVJPLUQNMU-KTKRTIGZSA-N
AICAR 15.33056833 338.0620899 C04677 HMDB0001517_HMDB01517 0 NOTGFIUVDGNKRI-UUOKFMHZSA-N
Cys/Cys/Gly/Gly 14.3541957 338.0710775 0 0 0 SULPWAZUAVLSPB-WDSKDSINSA-N
Fructose 2,6-bisphosphate 15.07930997 339.9959717 C00665 HMDB01047_HMDB0001047 0 YXWOAJXNVLXPMU-ZXXMMSQZSA-N
Fructose 1,6-bisphosphate 17.47991545 339.9961485 C00354 HMDB01058 0 RNBGYGVWRKECFJ-VRPWFDPXSA-N
Guanosine 2',3'-cyclic phosphate 14.77368095 347.0633546 C06194 HMDB0011629_HMDB11629 0 UASRYODFRYWBRC-UUOKFMHZSA-N
Dide-O-methylsimmondsin 13.88624085 347.1215637 0 HMDB0041207 0 MRQYIJOEUFLPMV-KTAJNNJTSA-N
Inosinic acid 15.07660818 348.0471044 C00130 HMDB00175_HMDB0000175 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 14.68028101 352.0771442 C19562 HMDB0060420 0 WYUDBEMLROEPHR-UHFFFAOYSA-N
Phenolsulfonphthalein 7.79534628 354.0562529 C12600 0 0 BELBBZDIHDAJOR-UHFFFAOYSA-N
melibionate 14.89648602 358.1110665 0 0 0 MUUBPEHTAPZMCA-UHFFFAOYSA-N
Miroestrol 14.34926606 358.1411801 C08831 0 0 RJKLDOLOCIQYFS-LGWSCOPASA-N
Ala/Ala/Asp/Ser 14.15735369 362.1429962 0 0 0 WSEKOWVLSXZLPQ-XAMCCFCMSA-N
Sedoheptulose 1,7-bisphosphate 17.74467498 370.0067657 C00447 0 0 OKHXOUGRECCASI-UHFFFAOYSA-N
Thioridazine 4.786258443 370.1527684 0 HMDB0014817 0 KLBQZWRITKRQQV-UHFFFAOYSA-N
Isradipine 13.92592087 371.1475844 0 HMDB0014415 0 HMJIYCCIJYRONP-UHFFFAOYSA-N
fumiquinazoline F-indoline-3'-ol 10.17928649 374.1371797 0 0 0 RVQNOOJOTDDOBU-LKNMKHRSSA-O
Galactinoldihydrate 14.02576962 378.1378041 0 HMDB11739 0 HGCURVXTXVAIIR-XIENVMDPSA-N
Sphingosine 1-phosphate 7.834329052 379.2488724 C06124 HMDB0000277_HMDB00277 LMSP01050001 DUYSYHSSBDVJSM-KRWOKUGFSA-N
Oxopurpureine 14.84038463 381.1205082 0 HMDB0033522 0 AZTLZBDEFBJZQG-UHFFFAOYSA-N
prebassianin A 10.69419657 381.1933637 0 0 0 HXKIGJBVAYEOHS-ZDNNFFFZSA-M
Sphinganine 1-phosphate 4.840096453 381.2644489 C01120 HMDB01383_HMDB0001383 LMSP01050002 YHEDRJPUIRMZMP-ZWKOTPCHSA-N
Cys/Phe/Gly/Gly 10.76114758 382.1311744 0 0 0 IJADDNVDXSHULQ-RYUDHWBXSA-N
glutathione-sulfite 18.41208867 387.0409977 0 0 0 WVRBCFLALSFRAF-UHFFFAOYSA-N
3b,12a-Dihydroxy-5a-cholanoic acid 4.729027475 392.2927737 C04483_C15515_C17687_C17660_C02528_C17662_C17646_C07880_C17664_C15517_C17661 HMDB00686_HMDB00478_HMDB02451_HMDB0002585_HMDB0000348_HMDB0000733_HMDB0000946_HMDB0000664_HMDB0000518_HMDB0002488_HMDB0000811_HMDB00733_HMDB0000361_HMDB00518_HMDB0000626_HMDB0000514_HMDB0000478_HMDB00514_HMDB0002451_HMDB02488_HMDB00411_HMDB0000686_HMDB0000411_HMDB00946_HMDB02585_HMDB00348_HMDB0000438_HMDB00438_HMDB02536_HMDB00626_HMDB00361_HMDB00384_HMDB0002536_HMDB0000384_HMDB00811_HMDB00664 LMST04010050_LMST04010039_LMST04010255_LMST04010023_LMST04010288_LMST04010041_LMST04010042_LMST04010054_LMST04010428_LMST04010035_LMST04010025_LMST04010048_LMST04010308_LMST04010353_LMST04010046_LMST04010049_LMST04010036_LMST04010052_LMST04010024_LMST04010020_LMST04010045_LMST04010055_LMST04010032_LMST04010044_LMST04010019_LMST04010043_LMST04010033_LMST04010026_LMST04010027_LMST04010031_LMST04010021_LMST04010352_LMST04010053_LMST04010040_LMST04010029_LMST04010030_LMST04030211_LMST04010412_LMST04010034_LMST04010038_LMST04010022_LMST04010386_LMST04010447_LMST04010047_LMST04010368_LMST04010028_LMST04010056_LMST04010051_LMST04010309_LMST04010037 KXGVEGMKQFWNSR-UPSXFCICSA-N
5-hydroxy-9-methoxycamptothecin 16.9605 394.1162595 0 0 0 PYOJODNTFHIGRT-ZYZRXSCRSA-N
3a,7a,12b-Trihydroxy-5b-cholanoic acid 7.805445698 408.2874345 C17644_C17727_C04661_C00695_C17726_C17650_C17668_C17657_C17654_C01558_C17647_C17737_C17649_C17667 HMDB0000312_HMDB0000390_HMDB00376_HMDB0000432_HMDB0000371_HMDB00527_HMDB00312_HMDB0000414_HMDB00419_HMDB00917_HMDB0000427_HMDB0000415_HMDB00326_HMDB00330_HMDB0000364_HMDB0000619_HMDB0000376_HMDB00505_HMDB0000505_HMDB0000865_HMDB00414_HMDB00427_HMDB00395_HMDB0000320_HMDB0000326_HMDB00760_HMDB00364_HMDB00506_HMDB0000917_HMDB0000404_HMDB0000395_HMDB00415_HMDB0000760_HMDB00404_HMDB0000330_HMDB00320_HMDB00390_HMDB0000419_HMDB00371_HMDB00432_HMDB0000506_HMDB0000527_HMDB00865_HMDB00619 LMST04010085_LMST04010246_LMST04010111_LMST04010449_LMST04010107_LMST04010247_LMST04010087_LMST04010061_LMST04010068_LMST04010074_LMST04010090_LMST04010372_LMST04010057_LMST04010093_LMST04010099_LMST04010373_LMST04010063_LMST04010067_LMST04010100_LMST04010072_LMST04010256_LMST04010098_LMST04010285_LMST04010105_LMST04010092_LMST04010089_LMST04010370_LMST04010418_LMST04010113_LMST04010078_LMST04010251_LMST04010112_LMST04010071_LMST04010300_LMST04010065_LMST04010103_LMST04010083_LMST04010102_LMST04010414_LMST04010104_LMST04010081_LMST04010411_LMST04010339_LMST04010417_LMST04010070_LMST04010064_LMST04010082_LMST04010097_LMST04010060_LMST04010059_LMST04010066_LMST04010075_LMST04010077_LMST04010086_LMST04010094_LMST04010096_LMST04010088_LMST04010079_LMST04010091_LMST04010248_LMST04010076_LMST04010001_LMST04010069_LMST04010371_LMST04010101_LMST04010109_LMST04010080_LMST04010257_LMST04010058_LMST04010062_LMST04010095_LMST04010249_LMST04010073_LMST04010250_LMST04010108_LMST04010110 BHQCQFFYRZLCQQ-KRHHAYMPSA-N
LysoPA(0:0/16:0) 4.726302398 410.2428804 C04036_C00416 HMDB0007849_HMDB07853_HMDB07849_HMDB0007853 LMGP10050041_LMGP10050042_LMGP10050006 LPQBQFLKBCPNAV-UHFFFAOYSA-N
Met/Met/Met 13.83929849 411.1311585 0 0 0 VWWGEKCAPBMIFE-SRVKXCTJSA-N
Patientoside A 10.17380323 412.0930096 0 HMDB0037098 0 HEPVWAFOECZRTB-UHFFFAOYSA-N
6-Heptenyl glucosinolate 14.78194088 415.0975885 0 HMDB0038425 0 YCWIQCABRUTWQD-XNTDXEJSSA-N
5-{[-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-4-(sulfooxy)cyclohex-1-ene-1-carboxylic acid 15.49207158 416.0417948 0 HMDB0130155 0 OSQOSDCSYSIPFY-DUXPYHPUSA-N
19-dimethylarsinoyl-nonadecanoic acid 21.35222575 418.2431111 0 0 LMFA00000039 DQMMGFZOXXMBBB-UHFFFAOYSA-N
Mangiferin 12.97476311 422.0854462 C10077 HMDB0034410 0 AEDDIBAIWPIIBD-UHFFFAOYSA-N
Axillarin 7-sulfate 15.08467233 426.0246184 0 0 LMPK12113031_LMPK12113032_LMPK12112974 AYBWPCJLKMIOED-UHFFFAOYSA-N
ADP 16.0504132 427.0295717 C00008 HMDB0001341_HMDB01341 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N
Arg/Val/Gly/Pro 13.81991949 427.25326 0 0 0 QJXAFOSKZHOIGH-OBJOEFQTSA-N
CMP-2-aminoethylphosphonate 15.02401315 430.0656474 C05673 HMDB0060067 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N
Aliarin 4'-methyl ether 11.61026213 430.161864 0 0 LMPK12112858_LMPK12112856 DKLGTRLGRWKLHB-UHFFFAOYSA-N
Glu/Cys/Trp 14.1116178 436.1427283 0 0 0 VSMQDIVEBXPKRT-QEJZJMRPSA-N
LysoPA(0:0/18:1) 4.68580593 436.2587364 C00416 HMDB0007855_HMDB07855_HMDB0007851_HMDB07851 LMGP10050008_LMGP10050045_LMGP10050014 ZOOLJLSXNRZLDH-KTKRTIGZSA-N
PE(P-16:0e/0:0) 7.805340657 437.2906455 0 HMDB0011152_HMDB11152 LMGP02070001 QYTPGOPLNFESQC-NUTQULCTSA-N
9,10-dibromo-stearic acid 15.91989205 440.0934445 0 0 LMFA01090084 UXHXSKUOVZUHBJ-UHFFFAOYSA-N
Deoxycholic acid glycine conjugate 4.726388713 449.3147354 C05466_C05464_C04721_C05462_C05464 HMDB00631_HMDB0000631_HMDB00708_HMDB0000637_HMDB06898_HMDB0006898_HMDB00637_HMDB0000708 LMST05030002_LMST05030006_LMST05030008_LMST04010445_LMST05030003 WVULKSPCQVQLCU-ZMBDPXIHSA-N
Sambutoxin 7.811400565 453.2882041 0 HMDB0041085 0 FVYDVAOTXPELMH-HMMYKYKNSA-N
Asn/Asn/Asp/Pro 14.90206833 458.1751562 0 0 0 IOHBQIZVVNDZNI-XKNYDFJKSA-N
Asn/Asp/Asp/Pro 14.37056526 459.1593063 0 0 0 IAHISJYNLNPZSB-XKNYDFJKSA-N
Glucosylsphingosine 7.798901663 461.3353203 C03108_C01747 HMDB0000648_HMDB00596_HMDB00648_HMDB0000596 LMSP07000001_LMSP05010031 HHJTWTPUPVQKNA-KEVGHMQTSA-N
LysoPE(18:1) 7.804506117 465.3224847 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N
Cholesterol sulfate 3.750434352 466.3120409 C18043 HMDB0000653_HMDB00653 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N
Dichamanetin 15.0830807 468.1562439 0 0 LMPK12140150 WBZSDBHJYZORRP-UHFFFAOYSA-N
LysoPE(0:0/18:2) 7.811784197 477.2854397 0 HMDB11507_HMDB11477_HMDB0011477_HMDB0011507 LMGP02050041_LMGP02050011 SVRBKLJIDJHADS-USWSLJGRSA-N
sn-glycero-3-phospho-N-(oleoyl)ethanolamine 7.807018543 479.3015025 0 0 0 VBNXVCGZJCGEKO-MZMPXXGTSA-M
6-{3-[3-(3,4-dihydroxyphenyl)-3-oxopropyl]-6-hydroxy-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 15.01773608 480.1266646 0 HMDB0126061 0 ZFPWINHLBYLRBL-UHFFFAOYSA-N
Melleolide D 14.9650648 482.1716113 0 HMDB0037042 0 PSCSRVBGZZBKIW-UHFFFAOYSA-N
PIP(16:0/22:4) 7.830447397 483.2612981 C00626 HMDB0009978_HMDB10008_HMDB10012_HMDB09978_HMDB0010007_HMDB09956_HMDB09979_HMDB10027_HMDB10028_HMDB0009957_HMDB0009965_HMDB0009979_HMDB0010004_HMDB10013_HMDB09922_HMDB09965_HMDB0009956_HMDB0009922_HMDB0009936_HMDB0010020_HMDB09957_HMDB0010027_HMDB09966_HMDB10004_HMDB09990_HMDB0009966_HMDB10016_HMDB0009990_HMDB10020_HMDB0010012_HMDB0010028_HMDB10007_HMDB09936_HMDB0010013_HMDB0010008_HMDB0010016 0 OXBDQZJHLRKLND-COINVZCISA-N
Cys/Cys/Ser/Ser/Ser 14.35120076 485.1240678 0 0 0 ZUYOXFKXUWGICA-WYCDGMCDSA-N
Cys/Gly/His/Ser/Ser 13.9628964 489.1632002 0 0 0 QPQBWUIPPAMWPF-BJDJZHNGSA-N
3-O-alpha-L-rhamnopyranosyl-3-hydroxynonanoyl-3-hydroxydecanoic acid 11.19757437 490.3129395 0 0 LMFA13030011 XHNBTUJCLWCVLZ-WAJLVERESA-N
Asn/Lys/Met/Cys 14.75409922 494.1993562 0 0 0 XVNLRDMIOXSHHD-CYDGBPFRSA-N
Ala/Met/Asp/Tyr 10.18574128 498.1796565 0 0 0 REAQAWSENITKJL-DDWPSWQVSA-N
Asp/Met/Phe/Ser 9.723482517 498.1796965 0 0 0 WGANZJRNXFCLQM-VGWMRTNUSA-N
LysoPE(0:0/20:5) 4.679512833 499.2704125 0 HMDB11489_HMDB0011489_HMDB0011519_HMDB11519 LMGP02050053_LMGP02050027 MMHCCHGAKPRCIO-KOYQJJOGSA-N
sn-glycero-3-phospho-N-(arachidonoyl)ethanolamine 7.802802417 501.2858988 0 0 0 PAGKVQGBMADPCS-XSQXPFHXSA-M
3-(ADP)-glycerate 16.02730889 515.0457572 C02509 0 0 APVQTUURIRQYIT-NRJACJQQSA-N
Cys/Asp/Asp/Gly/Asn 12.93695246 522.1395121 0 0 0 JHKIQMJFWOXNBV-JBDRJPRFSA-N
1-Oleoylglycerophosphoserine 4.266993525 523.2915701 0 HMDB0061694 LMGP03050001 JZWNYZVVZXZRRH-UHFFFAOYSA-N
{2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid 16.67878573 524.0619051 0 HMDB0127334 0 PTYYTRCNRAWUSQ-UHFFFAOYSA-N
1-Stearoylglycerophosphoserine 4.24556894 525.3070775 0 HMDB0061698 LMGP03050006 ZPDQFUYPBVXUKS-UHFFFAOYSA-N
Ile/Met/Thr/Tyr 14.61452026 526.2462282 0 0 0 IVYROLTWDQXMDS-XTUUMGGZSA-N
Ala/Cys/Cys/Cys/Glu 13.91515342 527.1164492 0 0 0 BOSXZUWRRNJFJR-QHZLYTNSSA-N
Ala/Asp/His/Ser/Thr 14.9126222 529.2124359 0 0 0 SJERFPGCDIBGNQ-KABHBGGMSA-N
Cyclic ADP-ribose 13.95637422 541.0598161 C13050 0 0 BQOHYSXSASDCEA-KEOHHSTQSA-N
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 4.720070427 541.3385038 0 0 LMGP03060017 DSQIMWJOWYOZRV-BGTNVORWSA-N
1-(eicosatetraenoyl)-sn-glycero-3-phosphoserine 7.812919653 545.2756678 0 0 LMGP03050007 XHWSRRGLFMDBOB-RRJHOXOUSA-N
Phe/Gly/Tyr/Tyr 14.61057229 548.2278474 0 0 0 JEPZVVYATWEFIP-SDHOMARFSA-N
Ile/Lys/Gln/Tyr 16.05198093 550.310654 0 0 0 RTFMYYUJHXRVQU-BTAJCFKJSA-N
Gln/Leu/Lys/Tyr 15.49900849 550.3122019 0 0 0 UMHFMBFYXQGJPP-TUFLPTIASA-N
Adenosine diphosphate ribose 14.40713361 559.0719395 C00301 HMDB0001178_HMDB01178 0 SRNWOUGRCWSEMX-UHFFFAOYSA-N
Ala/Phe/Tyr/Tyr 14.5230602 562.2430899 0 0 0 KTLPYCRHMZMJSV-UZTPZCRESA-N
Uridine diphosphate glucose 15.84926461 566.0554503 C00029_C00052 HMDB0000286_HMDB00302_HMDB0060079_HMDB0000302_HMDB0062573_HMDB00286 0 HSCJRCZFDFQWRP-LPTOLDDLSA-N
1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine 4.677459963 569.3699144 0 0 LMGP03060019 ATNQRUHZINXRNA-ITNFAHLUSA-N
Uridine diphosphate glucuronic acid 18.39416668 580.0349411 C02330_C00617_C00167 HMDB00935_HMDB12304_HMDB0012302_HMDB12302_HMDB0000935_HMDB0012304 0 HDYANYHVCAPMJV-LXQIFKJMSA-N
Ile/Ile/Ile/Ile/Asn 15.16502535 584.3902351 0 0 0 ZHBKWDGNAMBSJE-UPBZFLHXSA-N
Asp/Ile/Ile/Ile/Ile 14.62988546 585.3741032 0 0 0 OKAHFQLPVLQHHJ-UPBZFLHXSA-N
Ile/Ile/Ile/Ile/Gln 14.9702034 598.4046526 0 0 0 UZYYQMDYBOWXIK-FNQHACSRSA-N
Glu/Ile/Ile/Ile/Ile 14.32141122 599.390367 0 0 0 UEZBKGPJHWDYJJ-FNQHACSRSA-N
1-Stearoylglycerophosphoinositol 4.307233605 600.3277889 0 HMDB0062777_HMDB0061696_HMDB0240261 LMGP06050004_LMGP02060007 MXAFDFDAIFZFET-CZDOQZASSA-N
Ile/Ile/Ile/Ile/Met 11.5438386 601.3877373 0 0 0 DWNQCNZKLBVQOA-WIKDVRPQSA-N
PKOOA-PE 4.652254985 605.3330452 0 0 LMGP20020022 RFLSUNZNGCAQEJ-DRTHVRHMSA-N
Uridine diphosphate-N-acetylglucosamine 14.68167528 607.081958 C00203_C01170_C00043 HMDB0000304_HMDB00290_HMDB00304_HMDB0013112_HMDB13112_HMDB0060522_HMDB0000290_HMDB0062760 LMSL01010002 LFTYTUAZOPRMMI-CFRASDGPSA-N
His/Lys/Met/Pro/Val 10.12409342 610.3250152 0 0 0 CVBAHFFCFICZNX-YFNVTMOMSA-N
His/His/Pro/Pro/Gln 28.58871982 614.2936305 0 0 0 BDHCFEZNQGXNRZ-SXYSDOLCSA-N
Cys/Cys/Glu/Met/Met 17.00492737 615.1527882 0 0 0 FCAIQACVVYBWRS-YTFOTSKYSA-N
PHODiA-PE 4.012871768 623.3436032 0 0 LMGP20020021 GHAGXTIPRXJPAN-MDRDBUOMSA-N
Ala/Lys/Lys/Val/Trp 11.57569838 630.3844027 0 0 0 PJFUMZMTIYNQFP-YPOOPGCJSA-N
Kaempferol 3-(4''-acetyl-6''-p-coumarylglucoside) 14.00509823 636.1495101 0 0 LMPK12111945_LMPK12111946_LMPK12111793 JAEYMNWXBQIRKF-PZCODMSRSA-N
Ala/Glu/Phe/Pro/Trp 15.70869575 648.2908348 0 0 0 DSIFTWMLNUPSTC-UVUUWJHSSA-N
Phe/Ile/Lys/Lys/Asn 13.14531394 648.3950356 0 0 0 WLVSKBBHUFUERG-PSEZLDIXSA-N
PA(14:0/18:0) 3.799156482 648.4732679 C00416 HMDB0115059_HMDB0000674_HMDB0114873_HMDB00674 LMGP10010889_LMGP10010930_LMGP10010012_LMGP10010866_LMGP10010936_LMGP10010897_LMGP10010871_LMGP10010941_LMGP10010917_LMGP10010027 OFTQLDAAJRJUBV-MGBGTMOVSA-N
Asp/Glu/Glu/Met/Gln 14.96048206 650.2225926 0 0 0 WBIPNIKNSZPZSF-YTFOTSKYSA-N
Ala/Asp/Asp/Phe/Trp 28.5490756 652.2496548 0 0 0 YFQXIDSTKLYJPB-AGIBEUSCSA-N
Ganglioside GA1 (d18:1/22:0) 7.823180162 655.4212493 C06136_C06136 HMDB04905_HMDB0004905 LMSP0503AB04 SFQALHZMYKXUDN-NNQLCXAVSA-N
Phe/Phe/Phe/Pro/Thr 14.61114382 657.3152502 0 0 0 RPZZAKSAVYWKBA-GYRZJGLGSA-N
Fenugreekine 13.96029096 663.1095069 0 HMDB0039421 0 LFERELMXERXKKQ-KMXXXSRASA-N
Cys/Asp/Asp/Glu/Trp 14.9587873 666.1952676 0 0 0 DNXSBAIBKPKKHA-GBBGEASQSA-N
Ganglioside GA1 (d18:1/24:1) 4.801970445 668.4300801 C06136_C06136 HMDB0004906_HMDB04906 LMSP0503AB07 HVSCPOORNCFFOM-FLSKXLKNSA-N
Phe/Phe/Pro/Val/Tyr 14.53553457 671.3314755 0 0 0 TYRGNUHGVILLGW-XDIGFQIYSA-N
PA(14:1/20:1) 3.771345692 672.4735798 C00416 HMDB0115504_HMDB0115532_HMDB0115092_HMDB0007860_HMDB07860_HMDB0114949_HMDB0114925 LMGP10010284_LMGP10010101_LMGP10010230_LMGP10010877_LMGP10010529_LMGP10010483_LMGP10010126_LMGP10010892_LMGP10010881_LMGP10010903_LMGP10010023_LMGP10010177_LMGP10010755_LMGP10010064_LMGP10010558 BVUVPMXWNQLWSZ-VCEJZXRASA-N
PA(14:0/20:1) 3.766568547 674.4885859 C13889_C00416 HMDB0007859_HMDB0007858_HMDB07858_HMDB0115062_HMDB0114877_HMDB0114924_HMDB0031130_HMDB07859_HMDB0115091 LMGP10010032_LMGP10010964_LMGP10010482_LMGP10010007_LMGP10010125_LMGP10010254_LMGP10010455_LMGP10010724_LMGP10010063_LMGP10010528_LMGP10010018_LMGP10010100_LMGP10010209_LMGP10010147_LMGP10010229_LMGP10010887_LMGP10010176_LMGP10010509 LCTKESRXOZSUCR-XHYHITGYSA-N
nicotinamide guanine dinucleotide 12.79805681 679.1042779 0 0 0 NCFRZZVNRVEQJK-UHFFFAOYSA-O
Asp/Glu/Phe/Met/Arg 14.59847417 696.2910737 0 0 0 OTQVDGDVKFZZIR-SXYSDOLCSA-N
PA(14:1/22:2) 3.763391938 698.4884164 0 HMDB0114878_HMDB0114879_HMDB0115512_HMDB0114978_HMDB0114953_HMDB0114927_HMDB0115511_HMDB0114805_HMDB0115536_HMDB0115297_HMDB0115005_HMDB0115564 LMGP10010216_LMGP10010563_LMGP10010961_LMGP10010314_LMGP10010313_LMGP10010348_LMGP10010134_LMGP10010375_LMGP10010405_LMGP10010293_LMGP10010488_LMGP10010905_LMGP10010593_LMGP10010758 URUVXHGRYHVJHP-RGWCGLOOSA-N
PA(16:1/20:1) 3.747149448 700.5039411 C00416 HMDB0031129_HMDB07863_HMDB0007862_HMDB07865_HMDB0115510_HMDB0115535_HMDB0116699_HMDB0007861_HMDB0114951_HMDB0115095_HMDB0115296_HMDB07861_HMDB0007865 LMGP10010562_LMGP10010195_LMGP10010292_LMGP10010487_LMGP10010533_LMGP10010876_LMGP10010133_LMGP10010105_LMGP10010263_LMGP10010036_LMGP10010459_LMGP10010727_LMGP10010757_LMGP10010962_LMGP10010215 RSNSJXSVMVCSHT-AVWHJSSGSA-N
PE(16:0/P-18:1) 4.696376087 701.5375594 C00350 HMDB0008952_HMDB08951 0 FCPBFHHIKXPHHN-CSTBBDSDSA-N
PA(14:1/22:0) 3.758837623 702.5196785 0 HMDB0115241_HMDB0114926_HMDB0115094_HMDB0115065 LMGP10010104_LMGP10010184_LMGP10010236_LMGP10010963_LMGP10010701_LMGP10010532_LMGP10010458_LMGP10010132_LMGP10010678_LMGP10010726_LMGP10010486_LMGP10010037_LMGP10010262_LMGP10010214_LMGP10010972_LMGP10010512 QWNJKTNPNHAYRH-CAPKZEEOSA-N
PA(O-38:5) 3.729486288 708.5093158 0 0 LMGP10020087 JAQLTHPCSVEQKJ-FIIISHEISA-N
Digitalin 14.81909731 712.3668341 C08862 0 LMST01120015 CKNOLMVLQUPVMU-YMMLYESFSA-N
PE(16:0(9Cp)/16:0(9Cp)) 4.021381463 715.5160357 C00350 HMDB0008867_HMDB09251_HMDB09088_HMDB08959_HMDB08928_HMDB08835_HMDB09283_HMDB0008835_HMDB09056_HMDB0008959_HMDB0009056_HMDB08867_HMDB0009283_HMDB08960_HMDB0009251_HMDB0008960_HMDB0009088_HMDB0008928 LMGP02010441_LMGP02011071_LMGP02010599_LMGP02010844_LMGP02011209_LMGP02010042_LMGP02010492_LMGP02011198_LMGP02010873_LMGP02011269_LMGP02010545_LMGP02010798_LMGP02011220_LMGP02010416_LMGP02011194_LMGP02010379 FTCITDHJQWUTEF-QQVMGQLUSA-N
PE(14:0/20:1) 6.650551883 717.5312242 C00350_C13877 HMDB0008958_HMDB0009055_HMDB09250_HMDB08958_HMDB09055_HMDB08926_HMDB0008834_HMDB0008926_HMDB0009250_HMDB0008990_HMDB08866_HMDB08927_HMDB08990_HMDB0008866_HMDB08834_HMDB0009218_HMDB0008927_HMDB09218 LMGP02010524_LMGP02010378_LMGP02010100_LMGP02010843_LMGP02010491_LMGP02010010_LMGP02010415_LMGP02010770_LMGP02010440_LMGP02010569_LMGP02010797_LMGP02011204_LMGP02010009_LMGP02010824_LMGP02010099_LMGP02010544_LMGP02010311_LMGP02011040_LMGP02010462 BPFXNETZQIVTNB-OBYUZFALSA-N
PE(18:1/16:0) 5.565303237 717.531227 C00350 HMDB0009022_HMDB09022 0 BGGKMIPCFKMSNW-IEHWZJNJSA-N
PA(16:0/22:6) 3.746560648 720.473602 0 HMDB0115542_HMDB0114961_HMDB0114849_HMDB0115526_HMDB0114936_HMDB0115569_HMDB0115570_HMDB0115523_HMDB0115152_HMDB0115404_HMDB0115204_HMDB0115525 LMGP10010572_LMGP10010602_LMGP10010878_LMGP10010875_LMGP10010038_LMGP10010856_LMGP10010386_LMGP10010601_LMGP10010845_LMGP10010414_LMGP10010444_LMGP10010630 NXXSEGVRTTVEEI-QPKMWZFCSA-N
PA(16:1/22:4) 3.739727677 722.4885154 0 HMDB0115521_HMDB0115524_HMDB0116704_HMDB0115495_HMDB0115540_HMDB0114886_HMDB0115040_HMDB0115151_HMDB0114934_HMDB0115102_HMDB0115541_HMDB0115522_HMDB0114867_HMDB0115327 LMGP10010600_LMGP10010223_LMGP10010570_LMGP10010658_LMGP10010629_LMGP10010357_LMGP10010542_LMGP10010413_LMGP10010879_LMGP10010385_LMGP10010571_LMGP10010793_LMGP10010443_LMGP10010884 QZKYQQZCWDOSMU-SFYMUWBZSA-N
PE(18:1/P-18:0) 3.995105743 729.567754 C00350 HMDB09017_HMDB0009082 0 UJKZLJHORBRGNZ-QZEVRULJSA-N
PE(14:1/22:2) 3.99483225 741.5294135 C00350 HMDB09027_HMDB0008936_HMDB0008995_HMDB0009548_HMDB0009352_HMDB0009156_HMDB08876_HMDB0009287_HMDB09123_HMDB0008876_HMDB09092_HMDB08935_HMDB09091_HMDB0008967_HMDB09548_HMDB0008935_HMDB08967_HMDB08996_HMDB0009092_HMDB0009060_HMDB09060_HMDB0009091_HMDB0009123_HMDB09287_HMDB0008996_HMDB09352_HMDB09156_HMDB08936_HMDB08995 LMGP02010628_LMGP02010045_LMGP02010803_LMGP02011074_LMGP02010531_LMGP02010608_LMGP02010690_LMGP02010629_LMGP02010720_LMGP02010048_LMGP02010449_LMGP02010878_LMGP02010908_LMGP02010663_LMGP02011222 XQEKQVXPNUSEMG-UUYHJMQVSA-N
Pro/Gln/Gln/Trp/Trp 15.48820584 743.3405475 0 0 0 NTQWCPPIFVIOTQ-IIZANFQQSA-N
PE(18:0(11Cp)/16:0(9Cp)) 3.982220693 743.5465734 C00350 HMDB09059_HMDB09254_HMDB09547_HMDB0009090_HMDB08966_HMDB0008843_HMDB08875_HMDB0009254_HMDB0008994_HMDB09286_HMDB0009286_HMDB08843_HMDB0009547_HMDB0008966_HMDB0008934_HMDB08934_HMDB0008875_HMDB0009059_HMDB09090_HMDB08994_HMDB09026 LMGP02010420_LMGP02010530_LMGP02010044_LMGP02010774_LMGP02011193_LMGP02011043_LMGP02010109_LMGP02010052_LMGP02010039_LMGP02011270_LMGP02010578_LMGP02010043_LMGP02010448_LMGP02011073_LMGP02010034_LMGP02010607_LMGP02010877_LMGP02010848_LMGP02010510_LMGP02010802 VRFDKJQRKGBUFM-VEJIKZNJSA-N
PC(13:0/20:2) 4.571283878 743.547305 C00157 HMDB08132_HMDB07940_HMDB0007940_HMDB0008132 LMGP01011618_LMGP01011465_LMGP01010543_LMGP01011481_LMGP01011396_LMGP01011759_LMGP01011528_LMGP01011443_LMGP01011836_LMGP01011599_LMGP01011557_LMGP01011354 QHOURZDLKBFDGQ-ZSIBMOKUSA-N
PE(14:1/22:0) 4.002138802 745.560912 C00350 HMDB08965_HMDB09221_HMDB0114041_HMDB0009482_HMDB09057_HMDB0008965_HMDB0008874_HMDB10568_HMDB0010568_HMDB0008992_HMDB08933_HMDB0009024_HMDB09514_HMDB08993_HMDB0009221_HMDB09482_HMDB0009514_HMDB0009253_HMDB09024_HMDB09253_HMDB0009057_HMDB08874_HMDB08992_HMDB0008933_HMDB0008993 LMGP02010577_LMGP02010801_LMGP02010330_LMGP02010499_LMGP02010773_LMGP02010827_LMGP02010529_LMGP02010993_LMGP02010419_LMGP02010050_LMGP02010301_LMGP02011042_LMGP02010312_LMGP02010036_LMGP02010447_LMGP02011016_LMGP02010322_LMGP02010847_LMGP02010551 BSVQKPRGDPWRBO-IQEWKVFESA-N
PG(16:0/18:1) 3.705088975 748.5251319 C13883 HMDB10574_HMDB0010601_HMDB0010574_HMDB0010587_HMDB0010630_HMDB0010573_HMDB10630_HMDB10601_HMDB10587_HMDB10573 LMGP04010987_LMGP04010231_LMGP04010002_LMGP04010457_LMGP04010511_LMGP04010178_LMGP04010962_LMGP04010065_LMGP04010256_LMGP04010484_LMGP04010530_LMGP04010008_LMGP04010887_LMGP04010149_LMGP04010725_LMGP04010211_LMGP04010127_LMGP04010102 ADYWCMPUNIVOEA-GPJPVTGXSA-N
PE(P-18:1/20:3) 5.399157263 751.5520249 0 HMDB11386_HMDB0011417 0 MKPCPKZFAQUSTO-FWNCOMTNSA-N
PGP(a-13:0/i-16:0) 12.10931644 760.4295207 0 HMDB0116522 0 GDXALHUPZNJFSO-ADIDXWPESA-N
PS(16:0/18:1) 3.789002692 761.5214985 C13880 HMDB12367_HMDB0112274_HMDB0112540_HMDB0012387_HMDB0012377_HMDB0112512_HMDB12387_HMDB12357_HMDB0012357_HMDB0112277_HMDB0012367_HMDB12377_HMDB0112267 LMGP03010511_LMGP03010887_LMGP03010484_LMGP03010530_LMGP03010211_LMGP03010102_LMGP03010959_LMGP03010457_LMGP03010149_LMGP03010725_LMGP03010065_LMGP03010010_LMGP03010127_LMGP03010231_LMGP03010178_LMGP03010024_LMGP03010256_LMGP03010007 OIWCYIUQAVBPGV-DAQGAKHBSA-N
PC(15:0/20:5) 3.944496033 765.5301104 C00157 HMDB07951_HMDB0008494_HMDB08494_HMDB0007951 LMGP01011902_LMGP01011425_LMGP01011564_LMGP01011681_LMGP01011454_LMGP01011930_LMGP01011565_LMGP01011650_LMGP01011709_LMGP01011536 UJMUDAMKHIWLCZ-OTHSKKDYSA-N
PA(O-42:4) 4.378175128 766.5855532 0 0 LMGP10020069 CQZWFFADRVQCKP-SANZOQRGSA-N
PE(16:0/22:4) 3.95088863 767.5454022 C00350 HMDB08943_HMDB0009356_HMDB09322_HMDB0009003_HMDB0009322_HMDB09003_HMDB0009228_HMDB09323_HMDB09260_HMDB09068_HMDB09164_HMDB09228_HMDB09355_HMDB0009004_HMDB0009420_HMDB0009099_HMDB0009196_HMDB09067_HMDB0009355_HMDB0008943_HMDB0009291_HMDB0009583_HMDB0009068_HMDB08969_HMDB0009067_HMDB0009387_HMDB0008969_HMDB09131_HMDB09196_HMDB09583_HMDB0009260_HMDB0009131_HMDB09099_HMDB0009323_HMDB09035_HMDB0009164_HMDB09259_HMDB09420_HMDB0009259_HMDB09291_HMDB09387_HMDB09356 LMGP02010855_LMGP02010116_LMGP02010943_LMGP02010117_LMGP02010699_LMGP02010757_LMGP02010914_LMGP02010118_LMGP02010884_LMGP02010114_LMGP02010115_LMGP02010119_LMGP02010727_LMGP02010671_LMGP02010027_LMGP02010648_LMGP02010856_LMGP02011108_LMGP02010532_LMGP02010129 SQGZFCFLUVPOSZ-IVQYLSTHSA-N
PC(P-16:0/20:3) 7.731610755 767.5837761 0 HMDB0011218_HMDB0011219_HMDB0011246_HMDB0011277_HMDB11277_HMDB11245_HMDB0011245_HMDB0011310_HMDB11218_HMDB11310_HMDB13435_HMDB11219_HMDB0013435_HMDB11246 LMGP01030060_LMGP01030039_LMGP01030059_LMGP01030129_LMGP01030119_LMGP01020270 XWYIIYJIVUGRQE-YDGSBDHOSA-N
PG(16:0/20:3) 3.663011833 772.5251944 0 HMDB10677_HMDB10607_HMDB0010606_HMDB0010607_HMDB0010677_HMDB0010648_HMDB10579_HMDB0010620_HMDB0010579_HMDB0010635_HMDB10606_HMDB10648_HMDB10635_HMDB10662_HMDB0010649_HMDB10620_HMDB0010662_HMDB10649 LMGP04010759_LMGP04010595_LMGP04010960_LMGP04010490_LMGP04010136_LMGP04010295_LMGP04010904_LMGP04010350_LMGP04010218_LMGP04010407_LMGP04010315_LMGP04010377_LMGP04010565_LMGP04010316 YQISKVDQGRCZBE-WQQWEMLQSA-N
PE(P-18:1/22:6) 3.90815887 773.5346478 0 HMDB0011460_HMDB11460 LMGP02030006 UKPNUUDYLNCIOE-IZHHWLPXSA-N
PG(18:0/18:2) 3.686721498 774.5413029 0 HMDB10634_HMDB0010605_HMDB0010647_HMDB0010634_HMDB0010618_HMDB10605_HMDB10619_HMDB10647 LMGP04010107_LMGP04010294_LMGP04010461_LMGP04010489_LMGP04010535_LMGP04010728_LMGP04010876_LMGP04010135_LMGP04010982_LMGP04010265_LMGP04010033_LMGP04010985_LMGP04010758_LMGP04010564_LMGP04010197_LMGP04010217 JPRWHUSRRGNLOV-KKUBIFFLSA-N
PE(P-18:1/22:5) 3.908119632 775.5508288 0 HMDB0011426_HMDB11425 0 KDXMXWCPOUBKJJ-GUTIQBPVSA-N
PG(18:0/18:1) 3.795363707 776.5552327 0 HMDB10632_HMDB0010617_HMDB0010603_HMDB0010604_HMDB10617_HMDB10604_HMDB0010632_HMDB10603 LMGP04010460_LMGP04010238_LMGP04010037_LMGP04010702_LMGP04010679_LMGP04010970_LMGP04010488_LMGP04010264_LMGP04010727_LMGP04010186_LMGP04010534_LMGP04010961_LMGP04010134_LMGP04010106_LMGP04010514_LMGP04010216 DLNHWYPDKXOVLH-KBTQSRGQSA-N
PI(12:0/18:2) 28.59107 778.4611886 0 0 LMGP06010134_LMGP06010083_LMGP06010021_LMGP06010247_LMGP06010308_LMGP06010172_LMGP06010043 HZLKVGRNNQDKES-OTXIYSAJSA-N
PG(18:0/18:0) 3.964988975 778.5726074 0 HMDB0010602_HMDB10602 LMGP04010459_LMGP04010038_LMGP04010864_LMGP04010678_LMGP04010237_LMGP04010912_LMGP04010971_LMGP04010848_LMGP04010922 FVJZSBGHRPJMMA-IOLBBIBUSA-N
PE(P-18:0/22:4) 3.948808613 779.5832449 0 HMDB0011391_HMDB11391 LMGP02030061_LMGP02030085 TVTRPEJBOGUHBJ-IKHSQHJKSA-N
PS(16:0/20:4) 3.776584145 783.5055429 0 HMDB0012421_HMDB12361_HMDB0112303_HMDB12431_HMDB12402_HMDB0012361_HMDB0112788_HMDB12421_HMDB12392_HMDB0012392_HMDB0112450_HMDB0012371_HMDB0012412_HMDB12412_HMDB12371_HMDB0112410_HMDB0112490_HMDB0012431_HMDB0012402_HMDB0112374 LMGP03010436_LMGP03010038_LMGP03010023_LMGP03010596_LMGP03010108_LMGP03010330_LMGP03010789_LMGP03010886_LMGP03010219_LMGP03010378_LMGP03010874_LMGP03010859_LMGP03010880 DKLQKRSJZISZKW-KNFJROLASA-N
PS(16:0/20:3) 3.774869357 785.5209454 0 HMDB0012381_HMDB12360_HMDB0112762_HMDB0012411_HMDB0112571_HMDB12391_HMDB0112315_HMDB12381_HMDB0012420_HMDB12420_HMDB0012391_HMDB0112360_HMDB0112373_HMDB12401_HMDB0012360_HMDB12411_HMDB0112448_HMDB0012401 LMGP03010136_LMGP03010295_LMGP03010316_LMGP03010903_LMGP03010315_LMGP03010350_LMGP03010958_LMGP03010595_LMGP03010565_LMGP03010218_LMGP03010018_LMGP03010377_LMGP03010759_LMGP03010490_LMGP03010407 AURXVWGKRCWXBT-BDVHGAHCSA-N
PS(18:0/18:2) 3.774847622 787.5368764 0 HMDB0012390_HMDB0112570_HMDB0112288_HMDB0012400_HMDB12380_HMDB0112346_HMDB0112544_HMDB12390_HMDB0012380_HMDB0112761_HMDB0112302_HMDB12400 LMGP03010294_LMGP03010728_LMGP03010031_LMGP03010461_LMGP03010107_LMGP03010758_LMGP03010030_LMGP03010265_LMGP03010564_LMGP03010135_LMGP03010197_LMGP03010489_LMGP03010217_LMGP03010876_LMGP03010535 AGTPCXBHIGMTEU-NREGDSCDSA-N
Dulcoside A 14.61189616 788.3852162 0 HMDB0036708 0 CANAPGLEBDTCAF-UHFFFAOYSA-N
PS(18:0/18:1) 3.78400151 789.5517848 C02737 HMDB0010163_HMDB0112286_HMDB0112287_HMDB0112708_HMDB0112543_HMDB12389_HMDB0112279_HMDB0012389_HMDB0112515_HMDB10163 LMGP03010106_LMGP03010216_LMGP03010702_LMGP03010025_LMGP03010134_LMGP03010727_LMGP03010967_LMGP03010264_LMGP03010186_LMGP03010034_LMGP03010514_LMGP03010679_LMGP03010534_LMGP03010460_LMGP03010488_LMGP03010238 AJFWREUFUPEYII-PAHWMLEVSA-N
PG(16:0/22:5) 3.68033654 796.5259634 0 HMDB0116581_HMDB0010625_HMDB0010596_HMDB10596_HMDB10640_HMDB10654_HMDB0010640_HMDB0010583_HMDB0116610_HMDB10625_HMDB0010654_HMDB10582 LMGP04010359_LMGP04010415_LMGP04010884_LMGP04010572_LMGP04010544_LMGP04010225_LMGP04010387_LMGP04010659_LMGP04010794_LMGP04010573_LMGP04010445_LMGP04010879_LMGP04010631_LMGP04010602 AUXSCXICKMGRJE-SAQQATFDSA-N
PS(20:3/18:3) 3.75891558 807.5056409 0 HMDB0012405_HMDB12442_HMDB0112577_HMDB0012442_HMDB0112498_HMDB0112457_HMDB0012435_HMDB0012415_HMDB12425_HMDB12435_HMDB12415_HMDB0112623_HMDB0112416_HMDB0012362_HMDB0112686_HMDB12362_HMDB12405_HMDB0012425 LMGP03010878_LMGP03010632_LMGP03010574_LMGP03010603_LMGP03010604_LMGP03010846_LMGP03010388_LMGP03010446_LMGP03010857_LMGP03010043_LMGP03010875_LMGP03010416 NGXDZRGVXNXWSW-UHFFFAOYSA-N
PS(18:1/20:4) 3.755180372 809.5214471 0 HMDB12404_HMDB0112473_HMDB12394_HMDB0112576_HMDB12424_HMDB0012424_HMDB0012434_HMDB0012404_HMDB0112367_HMDB0116754_HMDB0116758_HMDB0012394_HMDB0112684_HMDB0112378_HMDB12434_HMDB0116761_HMDB0112792_HMDB0116763 LMGP03010602_LMGP03010387_LMGP03010544_LMGP03010879_LMGP03010359_LMGP03010884_LMGP03010445_LMGP03010573_LMGP03010794_LMGP03010631_LMGP03010572_LMGP03010415_LMGP03010225_LMGP03010659 PVENTVZLUAWWEI-OXBTWZGPSA-N
PS(18:0/20:4) 3.7586102 811.5368797 C02737 HMDB0112522_HMDB0112431_HMDB12393_HMDB0112472_HMDB0012433_HMDB10165_HMDB0112550_HMDB12423_HMDB0112497_HMDB0112549_HMDB0012423_HMDB12383_HMDB0112791_HMDB0112455_HMDB0112352_HMDB0112575_HMDB0012393_HMDB12433_HMDB0010165_HMDB0012383 LMGP03010386_LMGP03010335_LMGP03010444_LMGP03010542_LMGP03010630_LMGP03010601_LMGP03010358_LMGP03010543_LMGP03010965_LMGP03010949_LMGP03010793_LMGP03010039_LMGP03010571_LMGP03010414 IULWELDCBXQXED-DWOSIAKHSA-N
PG(18:4/22:6) 7.816264768 814.4799696 0 0 LMGP04010455_LMGP04010832_LMGP04010671 BMKGVIWEXORLPR-NHCONJQASA-N
DGCC(20:5/20:5) 5.579866183 819.5629059 0 0 LMGL00000133 SHMVZTSAPMILDF-GNEHRQDPSA-N
PI(O-34:0) 14.96977458 824.5763533 0 0 LMGP06020074_LMGP06020081_LMGP06020044 ALSFYLPROHQTRN-PBYYAGTFSA-N
PS(39:4) 3.749336008 825.5544466 0 0 LMGP03010636_LMGP03010607_LMGP03010472_LMGP03010450_LMGP03010766_LMGP03010247_LMGP03010305_LMGP03010689_LMGP03010795_LMGP03010502 HKVBMGDYFMSDES-JEJCSLMQSA-N
PS(18:2/22:6) 3.756455642 831.5062086 0 HMDB0116767_HMDB12406_HMDB0112506_HMDB12446_HMDB0012438_HMDB0012406_HMDB0112694_HMDB0112799_HMDB12438_HMDB0012446 LMGP03010669_LMGP03010858_LMGP03010979_LMGP03010454_LMGP03010829_LMGP03010613_LMGP03010803 UKKRKBLKOFZCGO-NJNSWFATSA-N
PC(MonoMe(11,3)/MonoMe(11,3)) 3.74969021 837.550828 0 HMDB0061440 0 IATWLRHXKRGRPF-UHFFFAOYSA-O
PS(18:0/22:4) 3.756413175 839.566134 0 HMDB0112382_HMDB0112504_HMDB0112580_HMDB0112769_HMDB0112718_HMDB0112555_HMDB0112793_HMDB0112528_HMDB0112626_HMDB0112640_HMDB0112437 LMGP03010579_LMGP03010713_LMGP03010862_LMGP03010364_LMGP03010769_LMGP03010798_LMGP03010393_LMGP03010421_LMGP03010638_LMGP03010883_LMGP03010609_LMGP03010740_LMGP03010451_LMGP03010549_LMGP03010739 UZBGQAUYCOMBMI-FBAMSMPZSA-N
PI(16:0/20:4) 3.776106988 858.5256552 C00626 HMDB09864_HMDB0062771_HMDB0009840_HMDB0009839_HMDB0009860_HMDB0009864_HMDB09860_HMDB09840_HMDB0009863_HMDB09859_HMDB09850_HMDB0009893_HMDB09789_HMDB09827_HMDB0009828_HMDB0009850_HMDB09893_HMDB0009789_HMDB0009827_HMDB09863_HMDB09839 LMGP06010828_LMGP06010958_LMGP06010564_LMGP06010856_LMGP06010927_LMGP06010346_LMGP06010843_LMGP06010187_LMGP06010758_LMGP06010404_LMGP06010076_LMGP06010850_LMGP06010298 KIQYUSYSJTUGFZ-GWAZTMTOSA-N
PI(16:0/20:2) 3.783281708 862.5567522 C00626 HMDB0009824_HMDB09875_HMDB09809_HMDB0009809_HMDB0009875_HMDB09837_HMDB0009847_HMDB0009786_HMDB09847_HMDB09786 LMGP06010103_LMGP06010697_LMGP06010457_LMGP06010956_LMGP06010727_LMGP06010503_LMGP06010233_LMGP06010262_LMGP06010009_LMGP06010429_LMGP06010532_LMGP06010165_LMGP06010075_LMGP06010185_LMGP06010846 UJENRFPZRNBKKL-UWKRNJIGSA-N
PI(14:0/22:1) 3.791295968 864.572768 0 0 LMGP06010648_LMGP06010957_LMGP06010074_LMGP06010696_LMGP06010428_LMGP06010932_LMGP06010941_LMGP06010154_LMGP06010232_LMGP06010482_LMGP06010184_LMGP06010456_LMGP06010502_LMGP06010102_LMGP06010206_LMGP06010671 PONHAMBNZIFEKT-HLQOLDBXSA-N
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose 17.38996775 869.3028922 C04923 0 0 JMTBNWRTXSLTIC-CDJUDSBSSA-N
PI(18:1/20:4) 3.764445692 884.5426343 C00626 HMDB0009855_HMDB09855_HMDB0009844_HMDB09832_HMDB09896_HMDB09844_HMDB0009883_HMDB0009890_HMDB09901_HMDB0009845_HMDB0009896_HMDB0009833_HMDB09854_HMDB0009895_HMDB09890_HMDB0062586_HMDB09883 LMGP06010599_LMGP06010413_LMGP06010512_LMGP06010541_LMGP06010849_LMGP06010628_LMGP06010570_LMGP06010763_LMGP06010540_LMGP06010327_LMGP06010383_LMGP06010193_LMGP06010854_LMGP06010355 HKZUQGZNSPCSAQ-JRRRANSLSA-N
PI(16:0/22:4) 3.76702778 886.5580129 C00626 HMDB0009894_HMDB0009853_HMDB09794_HMDB09853_HMDB0009889_HMDB09793_HMDB09912_HMDB0009877_HMDB09842_HMDB0009794_HMDB09894_HMDB09914_HMDB09815_HMDB0009843_HMDB0009815_HMDB09877_HMDB09889_HMDB09843_HMDB0009912_HMDB0009793_HMDB0009816_HMDB0009914 LMGP06010326_LMGP06010510_LMGP06010921_LMGP06010412_LMGP06010939_LMGP06010382_LMGP06010303_LMGP06010539_LMGP06010598_LMGP06010569_LMGP06010354_LMGP06010762_LMGP06010010_LMGP06010511 PSFLOZGKTVHJEH-HACPKTPBSA-N
Trihexosylceramide (d18:1/16:0) 7.853337595 1023.672416 C04737 HMDB04879_HMDB0004879 LMSP0502AA01 MGOOTGNGBOPVIV-ORIPQNMZSA-N
O-mannopyranosyl-alpha-1,3-[O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine 18.72845972 1031.356799 0 0 0 PEUZRRLTMGKWMA-DWMVHJGWSA-N
Trihexosylceramide (d18:1/24:1) 7.857713767 1133.779114 C04737 HMDB0004883_HMDB04883 LMSP0502AA07 FZLJBZZCTNZGFA-YOPMPTLHSA-N
METABOLITES_END
#END