#METABOLOMICS WORKBENCH carlo_g_20240406_211846 DATATRACK_ID:4763 STUDY_ID:ST003160 ANALYSIS_ID:AN005184 PROJECT_ID:PR001965
VERSION 1
CREATED_ON April 7, 2024, 10:07 pm
#PROJECT
PR:PROJECT_TITLE New class of heterospirocyclic compounds present strong and rapid activity
PR:PROJECT_TITLE against artemisinin- and multidrug-resistant P. falciparum parasites
PR:PROJECT_SUMMARY Malaria remains a significant health burden and a leading contributor to global
PR:PROJECT_SUMMARY mortality rates. Increasing drug resistance creates an urgent demand for novel
PR:PROJECT_SUMMARY treatment options. We have synthesised a new class of heterospirocyclic
PR:PROJECT_SUMMARY compounds with novel chemical connectivities. Compounds 25 and 26 display
PR:PROJECT_SUMMARY antimalarial activity within 24 h and have similar potency against a panel of
PR:PROJECT_SUMMARY drug-resistant strains of Plasmodium falciparum, the most virulent of human
PR:PROJECT_SUMMARY malaria parasites, including parasites resistant to the frontline artemisinin
PR:PROJECT_SUMMARY antimalarials. C25 and C26 do not induce major toxicity in kidney- and
PR:PROJECT_SUMMARY hepatic-derived human cell lines, highlighting their specificity. Untargeted
PR:PROJECT_SUMMARY metabolomics analysis of P. falciparum infected red blood cells revealed that
PR:PROJECT_SUMMARY the mechanism of action of C25 involves disruption of the pyrimidine
PR:PROJECT_SUMMARY biosynthesis pathway and haemoglobin catabolism. These heterospirocyclic
PR:PROJECT_SUMMARY compounds represent a promising opportunity for antimalarial drug development
PR:PROJECT_SUMMARY and could prove relevant against drug resistant malaria.
PR:INSTITUTE Monash University
PR:LAST_NAME Giannangelo
PR:FIRST_NAME Carlo
PR:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia
PR:EMAIL carlo.giannangelo@monash.edu
PR:PHONE 99039282
#STUDY
ST:STUDY_TITLE New class of heterospirocyclic compounds present strong and rapid activity
ST:STUDY_TITLE against artemisinin- and multidrug-resistant P. falciparum parasites
ST:STUDY_SUMMARY Malaria remains a significant health burden and a leading contributor to global
ST:STUDY_SUMMARY mortality rates. Increasing drug resistance creates an urgent demand for novel
ST:STUDY_SUMMARY treatment options. We have synthesised a new class of heterospirocyclic
ST:STUDY_SUMMARY compounds with novel chemical connectivities. Compounds 25 and 26 display
ST:STUDY_SUMMARY antimalarial activity within 24 h and have similar potency against a panel of
ST:STUDY_SUMMARY drug-resistant strains of Plasmodium falciparum, the most virulent of human
ST:STUDY_SUMMARY malaria parasites, including parasites resistant to the frontline artemisinin
ST:STUDY_SUMMARY antimalarials. C25 and C26 do not induce major toxicity in kidney- and
ST:STUDY_SUMMARY hepatic-derived human cell lines, highlighting their specificity. Untargeted
ST:STUDY_SUMMARY metabolomics analysis of P. falciparum infected red blood cells revealed that
ST:STUDY_SUMMARY the mechanism of action of C25 involves disruption of the pyrimidine
ST:STUDY_SUMMARY biosynthesis pathway and haemoglobin catabolism. These heterospirocyclic
ST:STUDY_SUMMARY compounds represent a promising opportunity for antimalarial drug development
ST:STUDY_SUMMARY and could prove relevant against drug resistant malaria.
ST:INSTITUTE Monash University
ST:LAST_NAME Giannangelo
ST:FIRST_NAME Carlo
ST:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia
ST:EMAIL carlo.giannangelo@monash.edu
ST:PHONE 99039282
#SUBJECT
SU:SUBJECT_TYPE Cultured cells
SU:SUBJECT_SPECIES Plasmodium falciparum
SU:TAXONOMY_ID 5833
SU:SPECIES_GROUP 3D7 strain
#FACTORS
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - ATV_1 Sample source:iRBC | Treatment:Atovaquone RAW_FILE_NAME=ATV_1.raw
SUBJECT_SAMPLE_FACTORS - ATV_2 Sample source:iRBC | Treatment:Atovaquone RAW_FILE_NAME=ATV_2.raw
SUBJECT_SAMPLE_FACTORS - ATV_3 Sample source:iRBC | Treatment:Atovaquone RAW_FILE_NAME=ATV_3.raw
SUBJECT_SAMPLE_FACTORS - ATV_4 Sample source:iRBC | Treatment:Atovaquone RAW_FILE_NAME=ATV_4.raw
SUBJECT_SAMPLE_FACTORS - C25_1 Sample source:iRBC | Treatment:C25 RAW_FILE_NAME=C25_1.raw
SUBJECT_SAMPLE_FACTORS - C25_2 Sample source:iRBC | Treatment:C25 RAW_FILE_NAME=C25_2.raw
SUBJECT_SAMPLE_FACTORS - C25_3 Sample source:iRBC | Treatment:C25 RAW_FILE_NAME=C25_3.raw
SUBJECT_SAMPLE_FACTORS - C25_4 Sample source:iRBC | Treatment:C25 RAW_FILE_NAME=C25_4.raw
SUBJECT_SAMPLE_FACTORS - DMSO_1 Sample source:iRBC | Treatment:DMSO RAW_FILE_NAME=DMSO_1.raw
SUBJECT_SAMPLE_FACTORS - DMSO_2 Sample source:iRBC | Treatment:DMSO RAW_FILE_NAME=DMSO_2.raw
SUBJECT_SAMPLE_FACTORS - DMSO_3 Sample source:iRBC | Treatment:DMSO RAW_FILE_NAME=DMSO_3.raw
SUBJECT_SAMPLE_FACTORS - DMSO_4 Sample source:iRBC | Treatment:DMSO RAW_FILE_NAME=DMSO_4.raw
SUBJECT_SAMPLE_FACTORS - PS027_1 Sample source:iRBC | Treatment:PS027 RAW_FILE_NAME=PS027_1.raw
SUBJECT_SAMPLE_FACTORS - PS027_2 Sample source:iRBC | Treatment:PS027 RAW_FILE_NAME=PS027_2.raw
SUBJECT_SAMPLE_FACTORS - PS027_3 Sample source:iRBC | Treatment:PS027 RAW_FILE_NAME=PS027_3.raw
SUBJECT_SAMPLE_FACTORS - PS027_4 Sample source:iRBC | Treatment:PS027 RAW_FILE_NAME=PS027_4.raw
SUBJECT_SAMPLE_FACTORS - C25_0HR_1 Sample source:iRBC | Treatment:C25_0HR_control RAW_FILE_NAME=C25_0HR_1.raw
SUBJECT_SAMPLE_FACTORS - C25_0HR_2 Sample source:iRBC | Treatment:C25_0HR_control RAW_FILE_NAME=C25_0HR_2.raw
SUBJECT_SAMPLE_FACTORS - C25_0HR_3 Sample source:iRBC | Treatment:C25_0HR_control RAW_FILE_NAME=C25_0HR_3.raw
SUBJECT_SAMPLE_FACTORS - C25_0HR_4 Sample source:iRBC | Treatment:C25_0HR_control RAW_FILE_NAME=C25_0HR_4.raw
#COLLECTION
CO:COLLECTION_SUMMARY Plasmodium falciparum cultures (3D7 strain) synchronised to the trophozoite
CO:COLLECTION_SUMMARY stage were magnet purified to achieve a parasitaemia of >90% and haematocrit of
CO:COLLECTION_SUMMARY 0.5%. Four different experiment conditions were used: (i) the active
CO:COLLECTION_SUMMARY heterospirocyclic compound, compound 25 (C25); (ii) the inactive precursor of
CO:COLLECTION_SUMMARY compound 25, PS027; (iii) atovaquone; and (iv) DMSO alone as the negative (no
CO:COLLECTION_SUMMARY drug) control. Following compound incubation (5 h), cultures were centrifuged at
CO:COLLECTION_SUMMARY 2,000 RPM for 5 minutes, the media was removed and the cell pellets were washed
CO:COLLECTION_SUMMARY in ice cold PBS. All samples were centrifuged at 1,200g for 3 minutes, after
CO:COLLECTION_SUMMARY which metabolites were extracted from 5e7 cells using 100 µL of ice-cold
CO:COLLECTION_SUMMARY methanol extraction solvent. Samples were placed on a shaker at 4°C for 1 h and
CO:COLLECTION_SUMMARY spun at 13,000 RPM for 10 minutes at 4 °C. Supernatants were transferred into
CO:COLLECTION_SUMMARY high-performance liquid chromatography (HPLC) vials and stored at -80°C until
CO:COLLECTION_SUMMARY liquid chromatography-mass spectrometry (LC-MS) analysis. A pooled biological
CO:COLLECTION_SUMMARY quality control sample consisting of a 15 µL aliquot from each sample was also
CO:COLLECTION_SUMMARY generated for analytical quality control and to aid metabolite identification.
CO:SAMPLE_TYPE Plasmodium cells
#TREATMENT
TR:TREATMENT_SUMMARY Plasmodium falciparum cultures (3D7 strain) synchronised to the trophozoite
TR:TREATMENT_SUMMARY stage were magnet purified to achieve a parasitaemia of >90% and haematocrit of
TR:TREATMENT_SUMMARY 0.5%. Four different experiment conditions were used: (i) the active
TR:TREATMENT_SUMMARY heterospirocyclic compound, compound 25 (C25); (ii) the inactive precursor of
TR:TREATMENT_SUMMARY compound 25, PS027; (iii) atovaquone; and (iv) DMSO alone as the negative (no
TR:TREATMENT_SUMMARY drug) control. Following compound incubation (5 h), cultures were centrifuged at
TR:TREATMENT_SUMMARY 2,000 RPM for 5 minutes, the media was removed and the cell pellets were washed
TR:TREATMENT_SUMMARY in ice cold PBS. All samples were centrifuged at 1,200g for 3 minutes, after
TR:TREATMENT_SUMMARY which metabolites were extracted from 5e7 cells using 100 µL of ice-cold
TR:TREATMENT_SUMMARY methanol extraction solvent. Samples were placed on a shaker at 4°C for 1 h and
TR:TREATMENT_SUMMARY spun at 13,000 RPM for 10 minutes at 4 °C. Supernatants were transferred into
TR:TREATMENT_SUMMARY high-performance liquid chromatography (HPLC) vials and stored at -80°C until
TR:TREATMENT_SUMMARY liquid chromatography-mass spectrometry (LC-MS) analysis. A pooled biological
TR:TREATMENT_SUMMARY quality control sample consisting of a 15 µL aliquot from each sample was also
TR:TREATMENT_SUMMARY generated for analytical quality control and to aid metabolite identification.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Plasmodium falciparum cultures (3D7 strain) synchronised to the trophozoite
SP:SAMPLEPREP_SUMMARY stage were magnet purified to achieve a parasitaemia of >90% and haematocrit of
SP:SAMPLEPREP_SUMMARY 0.5%. Four different experiment conditions were used: (i) the active
SP:SAMPLEPREP_SUMMARY heterospirocyclic compound, compound 25 (C25); (ii) the inactive precursor of
SP:SAMPLEPREP_SUMMARY compound 25, PS027; (iii) atovaquone; and (iv) DMSO alone as the negative (no
SP:SAMPLEPREP_SUMMARY drug) control. Following compound incubation (5 h), cultures were centrifuged at
SP:SAMPLEPREP_SUMMARY 2,000 RPM for 5 minutes, the media was removed and the cell pellets were washed
SP:SAMPLEPREP_SUMMARY in ice cold PBS. All samples were centrifuged at 1,200g for 3 minutes, after
SP:SAMPLEPREP_SUMMARY which metabolites were extracted from 5e7 cells using 100 µL of ice-cold
SP:SAMPLEPREP_SUMMARY methanol extraction solvent. Samples were placed on a shaker at 4°C for 1 h and
SP:SAMPLEPREP_SUMMARY spun at 13,000 RPM for 10 minutes at 4 °C. Supernatants were transferred into
SP:SAMPLEPREP_SUMMARY high-performance liquid chromatography (HPLC) vials and stored at -80°C until
SP:SAMPLEPREP_SUMMARY liquid chromatography-mass spectrometry (LC-MS) analysis. A pooled biological
SP:SAMPLEPREP_SUMMARY quality control sample consisting of a 15 µL aliquot from each sample was also
SP:SAMPLEPREP_SUMMARY generated for analytical quality control and to aid metabolite identification.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 4.6mm,5um)
CH:SOLVENT_A 100% Water; 20 mM ammonium carbonate
CH:SOLVENT_B 100% Acetonitrile
CH:FLOW_GRADIENT 0–15 min, 80–50% B; 15–18 min, 50–5% B; 18–21 min, 5% B; 21–24 min,
CH:FLOW_GRADIENT 5–80% B and 24–32 min, 80% B
CH:FLOW_RATE 0.3 mL/min
CH:COLUMN_TEMPERATURE 25
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS Liquid chromatography-mass spectrometry (LC-MS) data was acquired on a
MS:MS_COMMENTS Q-Exactive Orbitrap mass spectrometer (Thermo Scientific) coupled with
MS:MS_COMMENTS high-performance liquid chromatography system (HPLC, Dionex Ultimate 3000 RS,
MS:MS_COMMENTS Thermo Scientific) as described previously (Creek et al. 2016). Samples within
MS:MS_COMMENTS the LC-MS batch were sorted according to blocks of replicates and randomized. To
MS:MS_COMMENTS facilitate metabolite identification, approximately 350 authentic metabolite
MS:MS_COMMENTS standards were analysed prior to the LC-MS batch and their peaks and retention
MS:MS_COMMENTS time manually checked using the MZmine software. Pooled biological quality
MS:MS_COMMENTS control samples and extraction solvent blanks were analysed periodically
MS:MS_COMMENTS throughout the batch to monitor LC-MS signal reproducibility and aid downstream
MS:MS_COMMENTS metabolite identification procedures. Raw LC-MS metabolomics data were analysed
MS:MS_COMMENTS using the open source software, IDEOM
MS:MS_COMMENTS (http://mzmatch.sourceforge.net/ideom.php). Briefly, the IDEOM workflow uses
MS:MS_COMMENTS msconvert to convert raw files to mzXML format, XCMS (Centwave) to pick LC-MS
MS:MS_COMMENTS peak signals and MZmatch for alignment and annotation of related metabolite
MS:MS_COMMENTS peaks. Default IDEOM parameters were used to eliminate unwanted noise and
MS:MS_COMMENTS artefact peaks. Confident metabolite identification was made by matching
MS:MS_COMMENTS accurate masses to retention time of the ~350 authentic standards. When these
MS:MS_COMMENTS authentic standards were unavailable, putative metabolite identification used
MS:MS_COMMENTS accurate mass and predicted retention times. Metabolite abundance was
MS:MS_COMMENTS represented by LC-MS peak height.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak height
MS_METABOLITE_DATA_START
Samples ATV_1 ATV_2 ATV_3 ATV_4 C25_1 C25_2 C25_3 C25_4 DMSO_1 DMSO_2 DMSO_3 DMSO_4 PS027_1 PS027_2 PS027_3 PS027_4 C25_0HR_1 C25_0HR_2 C25_0HR_3 C25_0HR_4
Factors Sample source:iRBC | Treatment:Atovaquone Sample source:iRBC | Treatment:Atovaquone Sample source:iRBC | Treatment:Atovaquone Sample source:iRBC | Treatment:Atovaquone Sample source:iRBC | Treatment:C25 Sample source:iRBC | Treatment:C25 Sample source:iRBC | Treatment:C25 Sample source:iRBC | Treatment:C25 Sample source:iRBC | Treatment:DMSO Sample source:iRBC | Treatment:DMSO Sample source:iRBC | Treatment:DMSO Sample source:iRBC | Treatment:DMSO Sample source:iRBC | Treatment:PS027 Sample source:iRBC | Treatment:PS027 Sample source:iRBC | Treatment:PS027 Sample source:iRBC | Treatment:PS027 Sample source:iRBC | Treatment:C25_0HR_control Sample source:iRBC | Treatment:C25_0HR_control Sample source:iRBC | Treatment:C25_0HR_control Sample source:iRBC | Treatment:C25_0HR_control
C25 0 0 0 0 32100000 34800000 26700000 23400000 0 0 0 0 0 0 0 0 70300000 45500000 33400000 44100000
N-Undecanoylglycine 650365.4375 1037590.563 698031.5625 668438.25 1705284.625 795324.125 5257900.5 908947.375 580478.375 828263.8125 608253.3125 1232765 772141.625 672089.6875 659919.625 868947.4375 937042.625 1462268.5 752738.875 1276270.25
9'-Carboxy-alpha-chromanol 1979770.75 2977228.75 2874722.75 2936830 4108755.5 3785689.25 4977275 3928634.75 1991611.875 2311927 3400794.5 2598254.75 1950104.375 2785068.25 2967649.25 3127942 4672892 4421841.5 4490842.5 5292884.5
octyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside 614992.3125 1439651.125 205051.7969 195739.9375 828402.6875 744475.6875 885616.4375 341416.125 557296.9375 236404.3281 304256.75 821933.75 566027.25 374841.875 280056.2188 177003.4063 789000.8125 1819311.75 474455.8125 357567.1563
3-Isopropylcatechol 1995670 1846607.375 2414130 2632027.5 2120218.75 2067399.875 2575653.25 2705032 1238724 1568578.875 1679062.375 2044041.875 2012823.875 1873000.375 2709002.75 1746552.75 2307928.5 1311427.375 1753475.5 3953971.25
Dehydrovomifoliol 1114639.125 1211016.125 1112721.25 1439271.125 1177373.125 2778438.5 1207228.75 1440671.5 1191655 1187292.5 997661.9375 1202664.875 888044.5 1108597.625 1306391.625 1311520.125 1073676.375 1085726 1250353.75 1449965.375
N-acetyl-demethylphophinothricin 660353.375 852314.9375 622315.3125 704545.9375 936842.375 946866.5625 855917.6875 497751.8438 713052.75 739752.8125 440270.1875 502844.5938 861330.875 924146.1875 702798.875 389971.3438 819755.25 1015006 632487.8125 373973.3438
Isopropylbenzene 3554494 3189132.25 3140693.25 3872415.25 3547179.5 5670864 3281628 4180757.25 2981758.75 3130809.25 2889955.75 3392169 4653591.5 3175779.75 2778285 3888058.5 2875145 3187646.5 3425264.5 3819764
"2-Methyl-6-oxohepta-2,4-dienal" 3037831 2850508.75 2603262 3538760 3123111.75 6637266.5 3061741.5 3395657.75 2856421 3177227.75 3104523.5 3052348.75 4499322.5 1885884.125 2763394 3434057 3203888 3141237 3144088 4064192.75
Cuauhtemone 851120.1875 1052557.25 944370.625 1204498.75 871938.5625 1386378.75 772142.0625 937446.9375 689155.875 857818.125 584598.3125 860872.1875 790848.25 714292.75 683759.4375 852888.4375 893258.625 846447.9375 987799.3125 1075244
Muramic acid 455570.4063 377842.8125 404858.0938 315989.9063 481969 743345.25 416112.5938 397343.375 399628.5 567501.1875 300840.875 276845.4375 393694.2813 621874.125 377062.5625 220923.9688 773797 745367.6875 494095.375 515006.5938
Thymyl acetate 1862943.75 1508007.375 1727544 2125009 1494167.375 4126519.75 2063338.625 1701503.375 1490912.875 1602322.25 1575789.875 2462086.25 1695611.875 1508222.75 1453437 1880215.875 1756454.75 1679290 1645198.625 2493740.75
N-hydroxy-L-dihomomethionine 954479.9375 862627.375 798473.375 794456.0625 1173638.75 1017507.438 861624.0625 876171.625 787954.8125 806578.625 701382.3125 695921.75 797654.3125 1267235.625 664117.1875 756407.4375 839803.8125 691095.0625 855973.9375 693259
4-(Trimethylammonio)but-2-enoate 0 1817726 1707728.5 1095043.25 1341708.625 2097016 1956311.375 903809.125 852964.125 1525512.125 1297838.125 1198832.875 1303407.25 1704790.875 1807237.25 967431.25 1489725.25 2219403 2222132 1205351.125
N-alpha-acetyl lysine methyl ester 221397.25 389921.0938 537677.625 396896.0938 329884.3438 654442.3125 449541.4688 298532.2813 260555.6563 414905.5625 411265.6875 292725.25 271421.1875 429953.5625 694114.5625 302952.25 412903.0625 795566.125 672803.25 275056.75
Tenuazonic acid 324771.9375 368662.0625 460215.0938 458460.375 438438.2188 561927.5 537238.25 560318.375 459788.4063 391012.5 407216.875 428235.375 347707.5938 405284.2188 408120.9063 475588.0625 509512.0313 425635.5 485373.25 511113.5938
epsilon-aminocaproamide 18200000 4529553 4956989.5 4944769.5 5396263.5 5772689 5743486.5 4870215.5 3874487.5 4622168 4758926.5 4870896 3789119.5 9381017 4928045.5 4975383 8950060 10300000 10500000 8713732
O-Methylarmepavine 2150450.5 1179895.875 1091889.5 1029766.688 922523.4375 1515766.5 1235858.875 885456.0625 614270.9375 1160262.875 1008262.188 1016721 775619.375 1756483.75 1041027.375 783579.25 1337108.625 1124761.625 976939.125 1172617.875
phenyl sulfoxide 1737996 0 0 240790.8594 195733.1719 176520.875 0 273712.8438 142571.1563 210040.4063 0 190073.1719 148040.5781 1094539.625 0 217703.5 485591.125 544444.625 286946.0313 463726
"Cyclohexane-1,3-dione" 1188154.625 1039456.438 1505073.625 1182092 1288118.375 1298814.25 2514884 1294213.625 1232869.75 1408898.375 1224120 1510241.5 1174641.75 1417645.75 1374908.25 1251042.375 1313800.875 1129326.625 1257513 2262631.25
Isopetasoside 748218 780943.9375 648018.125 908943.9375 826955.8125 692385.8125 620173.4375 892867.5 602665.0625 621217.8125 579571.375 754916.375 763373.125 877768.5 755992.125 857252.6875 704038.4375 698648.75 965520.125 841949
DL-2-Aminooctanoic acid 570911.1875 1171036.875 1768584.625 1133353.5 1062196.75 1771380.625 1700520.875 1108077.375 749304.9375 1454124.125 1564980.875 1004313.125 847421 1337760.375 1793625.625 1125440.625 1171668.75 1886837.75 2503179.75 1091298.5
3-tert-Butyl-5-methylcatechol 5881239.5 5841829.5 5354720 6431512 6996679.5 8280412 5817245 7126220.5 5334760.5 6842639 5520888.5 6315575 6407237.5 5560882.5 5298062 7069036.5 5607289 6493494.5 5482603.5 6720008
Selenium Sulfide 2183337 2302825.75 1586870.125 1221553.5 2103607.75 2269103.5 2244305.25 1581563 2197883.75 1186414.375 2204807 1505673.5 2444902.75 1935331.875 2761123.5 2280266 2188234.25 2630748.25 2241340 1819022.625
5'-methylthioformycin 4156298.25 9448486 10900000 16000000 9499149 12700000 9261115 13900000 7184723 11300000 9045215 12000000 5817580 13600000 8690544 9412193 9199021 8389050 9595284 8444879
Convicine 245036.2031 391843.2813 552730.25 331567.9375 403279.6563 453898.0313 325313.5625 353974.8438 339499.5313 378657.625 376618.5625 286052.125 337418.875 362658.3438 351261.0313 359792.8438 317896.0313 351611.5313 394323.2188 331671.8438
trichotriol 1023589.938 959182.875 916026.375 1189702.5 891220.3125 1306568.75 924830.4375 1010136.375 916121 997616.125 846900.625 960919.25 1114920 890271.1875 981730.875 1059340.25 906424.5625 1244228.625 1097097.625 1097580.75
Isonicotineamide 9503022 15800000 16700000 17600000 15800000 19500000 13100000 10300000 13500000 15100000 14900000 9442445 11900000 19400000 13200000 9468125 13200000 15700000 13100000 11700000
Ovalicin 1095665.25 1172919.5 1005619.188 1250390 1253000 1081441.75 1045546.625 1317987.375 1042710.438 1053203.25 684862.0625 1486628.75 1116420 1387853.75 1219333 1064583.75 1098273.5 1070030.375 1271326.375 1139092.875
Rugosal 2290343.75 2227460.25 2265480.5 2647458 2544214.25 3684706.5 2055537.5 2791165.5 2451520.75 2427817.75 2441232.5 2788622.5 2320452.25 2419485 2339899.75 2807131 2451733.5 2225896.5 2515747 2466327.75
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 10500000 10200000 8567986 12200000 10300000 9750212 10600000 12000000 8003857.5 10300000 9347579 11600000 10100000 8716203 9034958 10800000 9727564 10100000 10600000 13200000
Fenugreekine 22800000 46000000 47000000 35900000 39600000 53700000 36000000 27400000 34000000 45900000 37600000 27200000 32000000 42500000 35500000 24900000 38000000 43000000 38100000 24000000
"2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}acetic acid" 2125979 1750339 1590926.375 1063942.5 1216921.25 1784082 1545760.125 901239.5625 1002372.313 1821899.875 1354027.875 872547.8125 1001582.438 2186971.75 1408582.5 952917.625 778319.5625 1156668.875 955900.9375 598078
CHAPS 4350563 4563115.5 4336985.5 4783287.5 4843892 4601911 4643704 4959021 3833069.25 4726521 4233777.5 4899252 4198333 4559394.5 4836591.5 4638087.5 4630333.5 4349110 4906229 4981269.5
olivetol 3795839 3293033 4986526.5 4861071 4328483.5 4927517.5 6218478 3969024 4465448 4775047.5 4554213.5 4599773.5 4046476 5073440 4363500 4261919.5 4166018.75 3720027.75 4348754 4634039.5
"3,5-Dimethoxytoluene" 1159478.75 1550284.125 2414130 2595158.75 2120218.75 2067399.875 2575653.25 2705032 2164432.75 2278548.25 1706354.125 2813068.75 2012823.875 1616696.875 2390955.75 2298492.25 2437133.5 1904671.875 2320469.75 1859856.25
Cyclohex-2-enone 2998806.25 3316768.75 3092014 3530080 2753746.25 2642904.25 3072842.75 3113384.5 2415609.75 3298697 2242047.75 3073126 3212015 2635380.25 2824914.5 4247651 3092016.5 2817694.75 2689713.25 4266367
4-Hexyloxyphenol 1611605.75 1204775.5 1407753.125 1667389.375 1359613.75 1668674.75 1743213.625 1760751.375 1797809.625 1426642.75 1454037.375 1547604.25 1762560.375 2033895.125 1387144.5 1534844 1496212.5 1285980.125 1215371.25 1760473.625
benzalkonium 3882239.5 12600000 4526371 4277828.5 3676444.75 2579065.25 8015510 3433444.5 4057333 3545665.5 4055708.5 5284966 3619273.75 4313244.5 5380517 11900000 9643254 13100000 5993681 4931310.5
"3,4-Methyleneazelaic acid" 1150117.625 999054.5 1313991.625 1300762.75 1178097.625 1142906.125 1373794 1166176.75 1092787.125 1208815.875 1144850.5 1256617.625 1286650.5 971012.6875 1123575.25 1187095.75 1299427.75 1319954.875 1187316.25 1172857.25
hydroxyisovaleroyl carnitine 2473261.5 2326488.5 2156139.75 2288829.25 2596136 2305144.25 2071141.5 2079904.125 2139704.5 2107326 1991536.375 2552735.5 2567842.75 2226548.5 2019688.75 2379615.25 2634091.25 2507601.75 2047273.625 2811912.5
Alpha-dihydroartemisinin 2280772.25 1969339.625 1975215.75 2594275.75 2076888.5 2082965.75 2065760 2517841 1997876.625 2260609.25 1983594 2275226.25 2041325.375 2139908 2075008.125 2615584.5 2001617.875 2038084.625 2093544.375 2710625.5
triethylene glycol 2760975.25 5286791.5 4972038.5 6155588 5684388 4280450 5989225 4823945.5 4363993 4941195 5542190 5463610.5 4361720.5 5066407 4264377.5 6079230.5 5010302 4807718.5 4629839 5615129
formylaminopyrimidine 4375307.5 4006430.5 4431126 3181470.25 3328017.75 4411631.5 4002985.75 3437572 4407839.5 4271492.5 3569621.75 2638608.5 2800126.75 4714014 3836368 2807459.5 1590694.375 2342140.75 2961022.75 2178016
Sulfinpyrazone sulfide 307857.0938 582469.5 638935.75 486133.6875 611735.6875 571961.9375 592457.875 372135.9063 550004 588350.5 593215.625 375663.6875 478851.625 473321.7813 505912.0938 347680.8125 439004.4063 542434.8125 470226.25 310052.4063
Picolinamide 113000000 46400000 62200000 37100000 25100000 74400000 50000000 48000000 29300000 59300000 70700000 35400000 51200000 83100000 80500000 51100000 40500000 61900000 89600000 55200000
diuron 8754027 9389579 10200000 9351517 8257954 9358255 9095092 8677063 8507257 9741175 8924337 7730730.5 8243114 9558890 8219058.5 6891397 6999895 7800477 7548185 6138957
"xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole" 9272721 3068031.75 3023005 2338299.25 2589030.5 3517316.5 3089355.75 2417785 2057182.875 4188872.25 2738500 2475415 2257009.5 7586048 2632779.5 2117869.25 3721555.25 3929933.25 2955065 2466105.75
Gallicynoic acid A 4540260.5 3859188.5 3825118.25 4493725.5 4154403.5 4065570 3755727.5 4121502.25 3299808.25 4099453 3538248.5 5076394 3949026.75 3855433.5 3551457 4378411.5 4589298.5 3522710.75 4072015.5 4760584
8-oxogeranial 997992.0625 774843.9375 1264847.125 1155435.625 936421.3125 934210.9375 1487905 1185700 830452.75 1159554.875 1122865.875 1432473.25 1061270.875 1332084.25 947307.4375 1311476.375 1011596.063 824487.875 1033234.938 1294034.25
3-Indoleacetaldoxime 13300000 5296048 7732227.5 5593217.5 3921799 6922402.5 6405201.5 4820095 3486234.25 6645197 6855919 5117109.5 2549628.5 10800000 5230803.5 4921372.5 6381136 9131694 11300000 9173059
Homoarecoline 1071935.375 1037066.938 1286383.125 1581574.75 1433723.875 1291625.625 1877038.5 1458079.75 1357493.375 1297998 1436049.375 1988796.75 1109336.375 1469700 1295974.75 1354993.875 1134055.625 1241909.5 1491423.75 1483792
mupirocin H 2414258.75 1870958.375 2099367.75 2470398.5 2230632.5 2113381.25 2318852.25 1956628.5 1772572 2649194 1772808.25 2505452 2148792.75 2241040.5 1936804 2309599.25 2197570.25 2312594.75 1811877.875 2899227.75
2-Piperidinone 389945.3125 601608.8125 846067.4375 616314.875 638307.8125 617263.8125 847378.9375 596945 612239.25 667551.9375 664889.1875 782528.125 797078 615424.4375 699828.8125 833734.9375 829278.4375 721961.3125 1151919.125 703787
pyridine-3-aldoxime 8051898.5 4002591 5141473 2918160.5 1878997.125 5351767 4080708.25 3871013.25 1728766.5 4341797 5324623 4178808 3731156.5 6199886 5655286 4244547.5 3280970.75 5194919.5 8845253 4155919.5
1-Octen-3-yl glucoside 1555873.625 1313607.25 1197249.875 1561456.875 1341328.25 1294994.625 1417030.75 1543768.625 1213027.875 1463091.125 1545450.5 1521454.375 1191798.75 1175094 1262101.25 1290001.5 1454244 1681966.25 1366108.375 1706362
Methylisoeugenol 1324769.625 1273747 1954649.375 1556641.375 1600574.25 1465921 1622895.375 1354350 1386708.25 1636142.25 1522742.125 1675059.875 1258989.25 1710506.375 1402847.75 1628638.5 1495744.625 1402505.875 1693453.25 1237438.125
"1,2-Dihydroxymint lactone" 434741.9063 516674.7813 744770 594973.8125 463100.0938 642733.4375 574196.25 694601.125 556936.1875 573905.5625 535117.125 779466.1875 517212.9688 620875.6875 495813.3125 690904.75 635918.125 468764.2188 691095.5625 569677.125
N-(1-Deoxy-1-fructosyl)leucine 3558407.25 454461.3438 556226.375 648923.5625 332125.25 390891.1563 473631.7188 289693.125 275250.1875 438270.0938 471183.2813 346245.25 349928.6875 1532326.875 351731.2188 223691.9844 513501.5 528271.6875 451437.625 302995.5938
"14-hydroxy-10,13-dioxoheptadec-7-enoic acid" 1889583.125 2008687.125 1680976.75 1552297.25 2166289.75 2281087.75 1879459.25 2295470.5 2289889.75 2453805.25 2231767.75 1915582.125 1370663.875 1517091.25 2081444.375 2089270.25 1715436 1393894.375 1837179.25 2338704.75
Quinaldic acid 10900000 2751476.75 4019051.5 2636777.75 1621918 3257640 3917244 2703449 2044300.625 3792087 3048615.25 2988678.25 1988179.875 5673229 3005646.5 2685640 3808434.5 4943113 7108370.5 5597614.5
5-Methoxytryptophol 1757947.625 1463716.75 2433987.25 1792238.25 1981088.125 1877621.25 2164738.75 1868792.75 2258103.25 1990350.5 2164953 1760729.25 1828192.125 2066916.625 1958889.875 2012482.875 1881725.5 1901660.75 2122616.25 1333491
"N-Acetyl-2,3-dihydro-1H-pyrrole" 2283390.75 2523811.25 3153028.75 2337098.5 2193287.25 2401185.5 2342064 2738936.75 2273723.75 2289343 2914178.75 2563933.5 2719950.25 2889247.75 2822723 2969863.75 2356523 2066053 3032490.5 2804255.5
"3,4,5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid" 15600000 1334627.875 1194324.75 452031.3125 346323.375 1119926 701555.5 283196.625 376070 1277519.625 627641.75 293530.875 319332.5938 6828362.5 614749.375 320183.375 607926.375 625915.0625 390732.0625 0
3-Aminodihydro-2(3H)-furanone 3380931.5 2384268 1368474.375 2107833.75 2002431.75 2291365.75 1397574.125 1461121.75 1924443.875 3081712.25 1166259 1342223.5 676182.9375 1644249 816918.0625 710378.3125 1886154.25 1963883.375 1513287.625 1089527.75
2-nitro-1-propanol 0 387621.875 353227.8438 266125.9688 203425.4844 369649.9688 323977.0625 197778.3906 195740.1406 342045.3125 259002.3438 360048.125 275452.1875 433463.6875 247351.375 212384.4375 276540.5313 371737.3438 322039.125 254658.5938
3-Methyleneoxindole 21900000 7430740.5 8294357.5 8171556.5 4295842 8292275.5 8656374 7599238.5 5196898 8249794 8695039 8604096 3315538.75 13300000 7734571 9034610 7284392 12100000 15100000 15400000
Thienodihydropyridinium 416403.5938 712276.6875 623703.875 554616.0625 620604.3125 599207.6875 535777.25 468871.0313 589038.5625 786370.0625 459040.4063 536859.125 460671.5938 497439.0313 396690.9688 357553.125 1024687.438 994436 681479.625 477863.125
N-hydroxyvaline 742226.5625 1000669.688 751658.125 1231481.125 939917.0625 822998.5 976690.75 1116154.125 747809.75 742748.1875 1116195.125 1507896.25 590685.3125 1204581.5 951658.375 916000.5625 680655.5 874926.875 934025.625 1393883.5
Umbelliferone 551659.75 561298.4375 719895.1875 656187.25 392703.9375 570608.375 585857.4375 632905.6875 458431.9063 464703.625 770866.5 650845 668767.8125 679497.0625 574865.1875 496759.7188 554290.3125 570459.25 796715.25 626025.3125
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 1429644.375 2374831.25 2789115 2234660.75 2269993.25 1567913.125 2796517.5 2131739.5 2323761.25 2286272.75 2055326.375 2837453 1462460.75 2120341.25 2217248.5 3213872.25 2390082 2681835.5 1561817 2754749.75
"Ne,Ne dimethyllysine" 437173.3438 1060697.375 815018.1875 538997 889090.3125 1219578.125 765489.75 495202.3438 1054742.875 1225952.875 795341.125 601303.8125 838064.625 1267424.625 865181.25 579145.1875 542521.875 584122.3125 482864.5625 293019.875
2-amino-2-deoxy-D-mannitol 248306.8594 236116.0469 197739.2344 316263.0313 246988.2656 186205.3281 331504.7188 191278.3594 170519 150043.3438 223353.7656 501156.625 157058.0625 261443.4531 289086.875 243527.5 157860.0781 218477.6875 207322.7188 373012.4375
1(2H)-Phthalazinone 2965240.25 4418225 3587821.25 3769621 3399625.25 3650186.25 3806554.25 3737085.75 3915135 4460206.5 3891334.75 3753716.75 2895124 3472829.75 3800716.5 4298656.5 2201998.5 3443998 3508510.5 3627240.75
Glycerol tripropanoate 3315912.25 3843372.5 4343018 4480223 3575728.25 4221569 3624137 4405759 3707941.25 4719023 4165619.25 4918307 4378968 4745982.5 4385915.5 5001998.5 4968259 3792630.25 4552213.5 5544238.5
Mesitylene 2307889 1978870.125 3298059 2716807.25 2757844.25 2615213.75 2584178.75 2321117.75 2789774.5 2850527 2707617 3131444 2286925 2976961.5 2727868 2618255.5 2295395.5 2235231.5 3006093 2315361.5
Proline betaine 1478099.625 1938202.375 2657224.75 2530354.5 1349856.75 1959855.75 2352166.5 2557368.5 1852762.375 1910043.625 2883430.5 2629948.75 1472287.375 2627574 2127332.5 2518131.5 1471147.625 1343626.25 2496582.5 1988611.375
Triethanolamine 934109.0625 680841.4375 806473.1875 612228.3125 436543.4688 507387.1563 653987.5625 796676.5625 439314.7188 594393.5 901422.625 879390.1875 712532.25 1054824.375 502776.4375 412136.8438 920489.4375 870240.0625 662548.125 545076.875
p-aminobenzoyl glutamate 1992730.125 570590.625 946420.625 545504.75 455438 624084.1875 559356.5625 561573.1875 562069.3125 736771.25 681881.625 606778.8125 460365.9063 736499.25 646406.9375 467964.875 518989.75 685367.8125 601430.375 636384.25
Isovalerylalanine 502077.1563 644707 606184.625 804612.5 772258.8125 678539.125 478723.5938 578664.3125 648132.625 855240.6875 670544.75 792299.6875 697625.6875 777681.3125 747824.3125 547145.1875 616004.4375 596446.4375 735379.6875 554269.875
N-hydroxyisoleucine 392256.1563 499873.6563 532350.375 1285318.25 344381.125 374132.375 410629.5625 394299.7188 480158.9688 424667.0313 435341.9063 464387.5625 344682.5938 472862.375 693369.25 417372.7813 667862.6875 549135.5 673417.0625 339417.8438
Ethyl beta-D-glucopyranoside 356245.9063 309202.5625 391476.4375 645359 266514.8125 275378.3125 739134.5 276151.875 282855.375 307093.6563 344952.4375 910265.9375 316768.9063 400059.4688 341090.8125 389356.6875 325858.1875 399747.375 319031.9063 597493.25
"19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one" 28000000 12700000 10200000 6903730.5 18600000 15700000 12100000 8012776.5 21200000 19900000 13400000 10000000 19200000 20800000 15100000 9163364 20600000 19700000 12100000 8710319
indole-3-acetonitrile oxide 3371669.25 622030.3125 1092733.875 849691.875 417227.375 1162584.625 838717.9375 645863.875 536301.875 977662.375 989943.875 1157492.25 359429.875 1702274.75 887436.5625 759432.8125 978378 1101530 2244719 1262999.5
Succinyladenosine 1247155.375 1441776 1516978.625 1146338.75 917184.6875 1339513.25 1046419.5 867003.5 1132979.75 2033804 1047024.625 878272.4375 1063522.375 1787749.125 962834.8125 691378.625 896059.125 738754.625 897730.375 846798.1875
Targinine 308450.25 652279.8125 544405.875 413176.7188 307084 433963.7813 296524.3125 246941.4219 445911.3438 579333.8125 303634.25 244148.3438 333773.1563 589765.25 321361.4063 252422.4531 238313.1875 266387.5625 205615.0156 141039.7188
pentaethylene glycol 646471.8125 2925625 2738719.75 3699530.75 1487264.5 582519.0625 2809472.75 3245759 375215.6563 1360485.125 3085429.5 5183490.5 1129972.625 6222161 1826564.5 2202271.25 1182242.75 1560260.875 734090.5 7248723
psicoselysine 3939513 5515188.5 8681861 4561807 3249795.25 4279992 5019729 3263498.25 5121392 5163404 6106495.5 3461374 3980418.5 5969785.5 4889500.5 2923312 3674281.75 3880296.25 2805201.75 2024767.5
alpha-NADP+ 837399.4375 1214559.75 1908878.375 1170544.75 1033353.313 1175197.25 1275053.875 1043960.063 1582038.375 1385806.125 1568447.25 1164321.75 1236261.125 1309993.625 1427879.125 964067.6875 1333032.375 1102271.75 1373314.25 990220.125
CTAB 646618.875 957242.9375 383765.125 594354.25 493180.5625 357806.6875 474685.75 548946.625 418813.0313 481306.4063 383882.2188 1094291.75 493618.5625 307117.7813 448029.8438 479351.25 542104.8125 799732.3125 549076.5 354314.0625
Arg-OEt 3208858.75 7413007 5246014 3925959 3823198 4822941.5 2974182.5 2055673.125 5032277.5 6241063.5 3914946.5 2650849 3538981.5 5352772 4140829 2388649 2550935.75 3192439 2228750.75 1464338.375
N-(3-acetamidopropyl)pyrrolidin-2-one 250284.875 601261.9375 741099.625 652020.875 409557.4375 1173133.5 803452.8125 641615.5625 438393.625 502542.3125 790442.375 2222735.5 890010.75 420644.0938 1312455.125 411150.4688 900445.5625 512122.5938 640316.625 501042.3438
quinoline-4-carboxylate 5967027 1029945.563 1940252.5 2095573.5 653049.9375 1734136.75 1583746.875 1283820.75 698673.6875 1707709.875 1953114.375 2561567.25 763752.25 2946567 1397983.375 1345291.875 1522754.875 2033128.75 3854782 2392139.25
Tetraethylene glycol 5931696.5 16200000 9981667 22900000 4533956.5 12600000 18900000 9139866 4119521.75 9446256 21500000 24900000 15700000 30700000 9244591 16700000 6475463.5 5934145.5 10100000 23000000
8-Hydroxyadenine 424538.5 382470.75 764563.1875 515205.5938 355020.1563 446330.5 516459.9375 416663.7813 493826.75 858126 524462.625 513304.0313 441579.9688 348833.25 473130.3438 399254.7188 482230.2188 560266.75 565721.5 341557.1563
3-nitro-2-pentanol 609671.1875 1603846.5 556125.75 2031633.125 837195.875 787174.4375 2955535.25 907363.3125 861026.8125 1422131.875 1536967.375 3826925.5 1738376.875 1070734.375 655439.5 2990806.25 881477.75 668240.75 710455.4375 6735644.5
Epsilon-(gamma-Glutamyl)-lysine 1003738.875 1724927.25 1802607.375 1553978 704052.6875 1214306.875 923028.25 853762.875 1055883.625 1885117.375 1093180.875 1224087.25 930665.25 1446370 929732.25 795775.3125 1181889.75 1256366.25 1299040.125 983805.1875
4-Nitroaniline 2541557.25 2173654.75 2265576.5 1333589.25 1428243.625 941762.625 1952336.25 976167.25 2119424 2285704.25 2147029.5 1724891.75 2832433 1237822.375 1340639.375 1107157 1824253.5 2306939.25 1071373.875 581094.9375
Bicine 822189.25 1694649.875 475304.75 2222620.75 1093871.5 711731.375 1367783.5 691635.3125 417413.5 1341271.375 1458008.625 2986572.75 997288.5 1113178.125 481135.7813 1680749.75 700485 648511 726288.0625 6236399.5
Hexaethylene glycol 1215390.25 2724328.25 4877337.5 7829163.5 1330453.375 410073.3438 6780050 3020617.75 570725.625 845771.75 2772729 15600000 2111871 6678103.5 2093867.625 2062965 1333888.125 3150330 1891429 6198117.5
"1,6,8-trimethylallantoate" 1610002 142890.6406 196522.3906 135464.7031 76156.46094 68821.96094 67212.28906 67560.51563 137952.0313 157439.4375 100077.7344 102296.4141 101751.6563 439524.625 77354.78906 64665.8125 168948.0469 140763.8594 63024.11328 82960.25781
formycin A 212146.2813 451930.9063 327336.8125 261401.5781 328150.4375 413627.5625 378303.6875 239321.8125 643779.9375 966777.75 476872.3438 355825.0313 541256 965871 634800.625 396182.8438 427739.125 492380.125 498352.7813 285950
coptisine 147904.8594 680491.4375 367230.1875 445628.4375 0 242952.1719 187891.0781 204685.3438 187691.9375 481307.4375 251372.8906 300344.25 234122.6406 389315.125 206363.1875 210698.5469 221264.1406 221304.125 322537.2188 277373.7813
3-Amino-2-piperidone 0 226871.3125 0 207397.2188 198220.1563 0 0 162165.9375 262472.0313 224634.0156 0 216234.5156 342803.6875 301737.8125 167235.9531 0 274120.4688 324688.4375 321496.2188 179930.8594
gamma-Glutamylglycine 0 300530.0313 403153.0313 386653.2188 0 0 333036.6563 251675.5625 288992.6563 433978.375 380779.0313 401075.5938 268703.3125 0 336168.5938 287913.2188 413807.6875 741917 519190.1563 329587.9063
Fructosamine 1551199.75 561748.8125 256119.8438 807063 132908.7344 0 382130.375 162343.9844 149908.9531 168830.9219 253658.875 1297791.625 249401.8281 673780.9375 0 181475.0938 601549.875 278778.1875 249507.3281 469451.5
platensimycin 616043.0625 875719.3125 1107913.5 805188.3125 219991.0156 315536.7813 420877.3125 341260.1875 816677.8125 1492298.625 717614.875 691079.3125 489522.9688 575390.3125 518801.9375 447760.0313 670240.125 821015.6875 520679.8438 436179.4375
"2,5-Dimethyl-1H-pyrrole" 6550488 13000000 7142662.5 2975854.5 12800000 4548945 2619536.5 3642299 10800000 3639261.5 3091331.5 103000000 4229006.5 3188168 3744976 5864557 3762968.5 5051502 3424252 2630588
dihydroartemisinic acid hydroperoxide 2063133.875 1808798.25 1595243 2560700.25 2307205.75 2052686.875 1739950.5 2094150.75 1615630.75 1884327.75 1890139.375 2236291.5 2011687.625 1835093 1757161.375 1981204.75 2355076.25 1844118.75 2496349 2287909.25
"1,3,5-Trimethoxybenzene" 3803483.25 2833209 4118219.25 3158283 3890518.75 3580262 3881825 2913765.5 3472533.25 4606197 3075481.75 3942828.5 2007816.125 2508214 3299197 2396309 3081007 1837771 1682531.625 4540429.5
N2-(2-Carboxyethyl)arginine 420149.5625 767114.6875 1303607.5 822999.75 306758.4688 425470.5 680673 356092.25 623640.4375 780047.6875 941824.1875 543222 375108.6563 844271.8125 727098.75 467308.5625 415149.0313 391947.4063 496880.375 342321.0938
Thymol 1127124.125 1097650.125 1155124.5 1048755.75 1306797.5 2469299.25 1036013.25 1086108.125 802675.375 938031 1111151.375 1108046.375 1051682.875 1012929.75 892995.125 1135212.375 1057634.25 945416.625 1124384.25 1371866.75
15(R)-hydroperoxy-EPE 3960000000 1450000000 1330000000 1090000000 1170000000 1630000000 1390000000 977000000 934000000 1730000000 1160000000 965000000 990000000 3360000000 1160000000 850000000 1710000000 1810000000 1380000000 1080000000
CAPS 13800000 13300000 12700000 13700000 13800000 12400000 13700000 14900000 11700000 15200000 12600000 14500000 12900000 14500000 12200000 14100000 14200000 13200000 13700000 14500000
"D,D-diaminopimelate" 453015.3125 416110.875 261683.9063 232461.4844 92056.54688 142499.4688 122497.9453 97225.65625 269083.4375 381377.1563 207036.7344 145545.1094 184022.9219 296348.0938 186544.75 112070.2188 213607.1094 282023 160534.8281 107181.7891
Phosphonoacetaldehyde 1054301.75 1668192.625 1611403.75 1529507.5 1839696.375 1874093.75 1308834.625 1319602.875 1043330.938 1125620.375 1047449.188 927972.9375 907898.3125 1374189.75 1023444.563 979755.25 1280112.375 1123172.25 689097.875 456771.375
Histidine trimethylbetaine 180662.4063 344827.3125 246259.0156 204728.3438 311024.7188 549417.4375 267898.7188 222116.4531 166196.4844 380072.3125 232700.0781 185155.5469 362651.0625 353891.9063 208902.4219 215211.5156 360618.375 528001.25 496267.7813 345485.1875
Creatine 21500000 57800000 65300000 41100000 47800000 82700000 67600000 41200000 30800000 54700000 57600000 34400000 33000000 59900000 69900000 38500000 68900000 98600000 114000000 45200000
2-Phenylethanol 20500000 22700000 17200000 22500000 21200000 43700000 17600000 22500000 17400000 20300000 18400000 22800000 25900000 18800000 18000000 23000000 18700000 20500000 20400000 23500000
N-Hydroxy-L-tyrosine 0 0 943032.75 1465258.125 1483630.5 1549064 1153441.75 1398610.5 1016299.563 1184324.5 806583.625 1307298 963905.5625 1793735.25 1096694.75 1183646.5 0 1154978 1598679.875 1036290
4-Aminobutyraldehyde 3584970 1483410.375 1374460.875 1217747.75 1339272.75 1781803.375 1383693.375 919761.125 933836.625 1330013.625 1091048.375 849163.875 817798.8125 2669584.25 1008099.25 924311.6875 1332062.875 1317942.5 1071718.625 932596
Acetylcarnitine 0 1181705.375 2357563.25 1836718.5 1265681.25 1744523.375 2922454.25 1894778.625 895359.9375 1130969.875 2389467.25 1658697.625 929929.75 1435061.625 2765857.25 1421818.5 2125453.25 2961391 5001808 3294146.5
Imidazoleacetic acid 266157.8438 193406.875 151393.5156 151640.6563 222935.0938 258172.7031 211350.2188 197211.5781 155412.4375 221111.6406 164038.1406 160084.9844 145235.1875 238707.8594 131518.3281 147820.1094 295159.2188 294926.1563 306462.1563 282666.6875
gamma-Aminobutyric acid 66700000 149000000 131000000 158000000 41500000 128000000 49400000 53200000 36700000 111000000 43300000 42400000 22400000 82500000 30300000 24900000 69600000 84600000 36800000 31200000
Carnitine 576630.5 1444398.25 6059533 4593842 1035442 2010702.75 6320367 5486725 853823.1875 1367905.125 5792691 5303645.5 785298.6875 1100812.75 6628701.5 4348927.5 1331099.75 1812155.375 9642785 4922576
O-Phosphoethanolamine 1573077.875 3043777 3052921.5 3262890.75 2381463 3219309.5 2432329.25 3115562.5 2206005.75 3874472.75 2417992.5 1687209.75 1736466.125 2308296.75 2312696.25 1679677.125 1333437.875 1137776 1177075.75 708686.6875
"N6,N6,N6-Trimethyl-L-lysine" 8595450 17500000 17300000 13800000 15800000 21200000 15300000 11400000 15200000 18100000 14900000 10500000 13500000 18200000 13500000 9351085 15000000 15100000 15800000 10900000
gamma-Glutamylcysteine 637399.8125 1636519.375 1285695.5 1494534.25 1383668.75 1663980.625 1021600.875 890962.5625 1053712.875 1919753.375 800209.0625 815973 993834.1875 1429284 880992.5625 683801.25 1678566.5 1592712 1226724.5 884735.25
5-Aminolevulinic acid 303000000 37700000 30000000 23100000 20800000 41100000 25600000 23800000 19000000 45500000 20900000 18800000 17900000 119000000 20900000 15300000 40800000 46600000 36900000 28400000
Pantothenic acid 3168842.5 445478.2813 480402.9063 308764.4375 277556.3438 474672.7188 393668.25 275739.9063 281873.375 469798.625 334129.7813 272081.1875 211462.6406 1302226.125 391462.0625 240920.8906 280528.3438 369169.7813 247384.9531 203003.1719
"Lysine 1,6-lactam" 4944470.5 10900000 2097807.25 1867222.375 2624033 2494637.5 2170911.25 4870381 2595555 3413658.25 2213905 3640147.5 2041410.75 2262442.75 8134732.5 2158055 6403392.5 3092971.5 2424687.25 1629204.25
Isoleucine 181000000 18500000 12500000 10700000 9590831 22600000 14300000 9724655 8183147 26900000 10300000 10100000 10700000 72500000 13500000 9170550 22100000 28000000 21700000 18900000
Adenosylhomocysteine 3713802.5 7611480.5 7466938.5 5893603.5 6353374.5 9265517 6148589.5 4513408 5567523 9795222 5744444 4870038.5 5097268 8407786 5672373.5 4017426.5 5117640 6100081 4919971.5 3223038.75
N(6)-Methyllysine 220547.1563 373805.9063 356974.9063 207051.6875 305115.125 506251.6875 268341.4063 188474.3438 363108.6875 441871.0313 259145.5469 191991.1875 365408.125 490153.4063 287700.9063 180359.1406 212579.7344 265852.875 177259.2969 112076.5469
Phenylethylamine 12300000 17200000 19200000 14900000 13800000 17100000 19000000 17400000 17000000 15900000 18000000 16200000 15400000 15300000 16500000 16200000 14000000 13100000 19000000 17900000
Glutamine 1160000000 163000000 140000000 116000000 123000000 157000000 127000000 97100000 124000000 191000000 110000000 93000000 105000000 555000000 116000000 86100000 257000000 278000000 226000000 188000000
Creatinine 286721.6875 156354.7344 224174.25 191770.1406 259042.7031 139098.1875 211749.0469 183018.9531 213816.6719 219894.2969 181086.5 204224.7656 285729.0938 258202.3281 184190.7656 193618.2656 226861.1875 248447.625 142215.7656 180571.0156
Glutamic acid 92000000 150000000 121000000 139000000 122000000 136000000 85800000 89600000 122000000 172000000 68000000 86600000 88200000 102000000 55600000 64600000 98800000 111000000 76400000 66400000
N4-Acetylaminobutanal 32700000 42100000 38900000 48900000 40800000 43500000 45600000 53800000 50200000 44300000 49500000 53400000 40700000 43700000 45400000 46400000 32900000 33000000 39500000 43400000
5-Amino-3-oxohexanoate 2085910.625 1893687.125 2236252 2228270.5 1919575 1879364.75 1767286.125 1506004.75 1753762 1863459 2012780.875 2024147.25 2514154 1608808.625 1406477.875 2332354 1776910.25 1846690.875 1737689 1836041
Ectoine 358018 315803.625 414441.375 370936.5625 289456.625 282701.4375 318147.125 327084.6563 257222.3906 291914.8125 439830.75 381399.4063 252105.9844 315290.6875 399612.3125 265224.6563 225122.4063 273741 382765.0938 263178.9375
Ornithine 6199698.5 7979433.5 11300000 5935393 4560204 6396765 6088407.5 3160048.25 5841693 6338178.5 7912764 3580191.75 4374012 7152612 7890603 4614244 5008555.5 5969628.5 6161205.5 3342585.75
1H-Indole-3-acetamide 4153964.5 1290351.25 2271063.25 2351854 872153.4375 1772326.125 1741552.875 1229393.125 927873.5625 2317222 2145841.5 1318425.25 822370.6875 3144931.5 1628278.375 1106584.625 1787694.125 2461054 2840335 2070309.75
N6-Acetyl-N6-hydroxy-L-lysine 351006.6875 675992.75 344305.75 340075.125 378641.25 525744.3125 279164.4688 279972.0938 469682.625 756171.875 308003.7813 262912.75 431938.75 665406.125 325348.8438 252198.7656 604541.1875 694433 371131.2188 278613.875
N6-Acetyl-L-lysine 318871.4063 592540.375 252942.25 219462.375 549853.1875 805429.875 430926.5 233232.4688 637371.3125 1131761.625 372975.0625 340949.625 706695.6875 1164237 715224.75 581411.375 491816.5313 449590.125 374078.375 227810.4063
Citrulline 3411675 3214623 13800000 5685518.5 2151882 3200457.5 9880136 4342892.5 2487110.25 4597775 12300000 5566963.5 1935741 3772946 10800000 4773294.5 2484932 3726801.5 12400000 3620827.5
Lysopine 368634.2188 742373 280935.1563 306873.6875 685036.1875 636191.625 197001.625 197652.9531 650122.1875 1159081.125 200153.9844 221217.875 669293.9375 636010.5625 183067.7188 143521.9688 609918.5625 927113.875 353457.7188 245453.875
Threonine 43700000 11300000 12800000 10300000 6358680 9459551 9449370 6940191 7748241.5 15200000 10800000 9559950 6640550.5 19800000 9361435 7272824.5 13000000 14100000 13200000 9545271
CMP-2-aminoethylphosphonate 1153711.625 2076808.375 1775133.75 1421234.25 636288.0625 837245.125 1045237.688 662248.3125 821338.8125 1365275.125 1186247.875 913863.9375 635818.5625 1009519.063 961551.625 674182.3125 574943.75 638654.1875 438741.4063 336925.4375
Oxidized glutathione 9671936 11100000 16000000 12900000 9302037 11900000 11400000 8532516 14100000 17100000 12600000 11800000 10000000 14400000 11600000 8403437 12400000 12100000 11000000 7268161.5
Alanine 11600000 4956390 4799737 4847220.5 2061375.5 4576264 4579116 3061460 2914582.25 7378485 4851525.5 4173040 2540182.75 8790421 5518336 3698013.75 5786288 10300000 7716722.5 5655642
Asparagine 32900000 6476823.5 6888185 6081529 4726324.5 6754096.5 6267773 4418527.5 6256154.5 12700000 7218928.5 6066841 6083043.5 16600000 7330536.5 5438083 7924762 9262897 8025385 5678046
Urocanic acid 4515243 4544793.5 4590448 1850630 2940983.75 2309705.25 3291831.5 2037465.875 5179341.5 4443640 4088445 2026980 4787378 2616958.25 2054989.125 1269280.25 4821244.5 4552195.5 2078554.375 1134488.125
Proline 683000000 139000000 130000000 96000000 42800000 93900000 82700000 46400000 62400000 164000000 99400000 72000000 50100000 403000000 101000000 57400000 112000000 147000000 130000000 94100000
Phenylalanine 84900000 16200000 13200000 9588329 4762096 13400000 14600000 6498848.5 7819936 27300000 13200000 11200000 6929068.5 50400000 15500000 8652664 19500000 21200000 22800000 17300000
Methionine 64900000 11100000 6584850 5715703 4834102.5 9435223 8472050 4132354.5 6512921 19900000 7791216.5 8336179 6769515 41100000 11800000 9135839 11100000 13800000 18000000 8505319
2-Oxoarginine 1143905.5 399034.9063 386573 480373.125 275193.4063 274477.0313 280105.3438 260715.8906 319352.0625 587596 467853.3438 387305.1875 262335.25 792388.875 372635.1563 238534.75 289474.125 472154.9375 316950.8438 298082.4375
Histidine 204000000 75100000 65800000 67700000 22300000 41500000 45800000 37100000 33200000 103000000 58900000 54800000 29800000 127000000 47400000 41800000 83900000 109000000 92300000 67900000
Arginine 343000000 71600000 83700000 59300000 27300000 39000000 35100000 26800000 53000000 69700000 52200000 45800000 42300000 144000000 43600000 33300000 59300000 61500000 37200000 30300000
1-Pyrroline-5-carboxylic acid 169733.4375 457915.9688 974631.875 459367.6875 262922.6875 279275.3438 730526.5625 323796.0625 220050.6719 465453.1563 1751921.875 552196.625 204691.0313 637903.8125 1303524.375 481372.2188 249598.7813 238351 321250.4688 232115.2656
Lysine 73000000 62100000 55400000 39500000 13600000 22400000 20000000 11000000 35800000 45900000 30900000 23600000 25600000 54400000 28700000 17500000 31200000 36600000 22800000 15400000
Pipecolic acid 152000000 89200000 80300000 51600000 10600000 26000000 29400000 16000000 28700000 81000000 51300000 36400000 22200000 92300000 44000000 24300000 45100000 55500000 44200000 30400000
2-Oxo-4-hydroxy-5-aminovalerate 0 262803.7188 211547.875 908477.5625 0 0 333159.1563 132256.4063 0 0 276772.1875 1637226 305805.3438 506150.1875 159122.8438 210099.0469 729026.4375 160932.9688 205273.2031 243501.7813
b-aminoisobutyric acid 4102130.25 6110422.5 4590440.5 8607944 4340775 5327986.5 4247443 4136274.5 4895514 5431895.5 4164273.5 5387866.5 3993523.5 8773619 4325730.5 4080510.25 4043768.75 3931265.75 4287800 5673052
Valine 106000000 29900000 26000000 21800000 12800000 30500000 30500000 15100000 18000000 35900000 24700000 28100000 19200000 61100000 23500000 17100000 34200000 61100000 35600000 26000000
Leucine 181000000 34100000 28900000 23300000 11600000 29500000 27700000 15700000 19800000 50000000 27300000 25100000 16200000 87400000 28700000 18900000 42000000 51600000 49700000 38300000
Serine 12100000 2555979.25 3051934.5 2177710.5 1313237 2057747.875 1959688.5 2098486.75 2164670.5 5277671 2365429 1910727 1671229.625 5907387.5 2434569.75 1668956 3643348.25 3984152.25 4637115 1989404.375
Thiamine pyrophosphate 335870.0938 583034.8125 833374.125 536254.3125 418500.5313 469673.5 697402.75 525928.25 636273.6875 811375.9375 687498.3125 427357.1875 528872.4375 645217.3125 722076.9375 460861.25 581573.6875 695259.375 506738.6563 282562.875
Hydrogen phosphate 606238.875 844794.4375 890597.9375 789503.125 890597.5 842679.4375 370279.3125 649105.375 658522.125 612305.625 450622.25 487519.375 405508.6563 677347.25 451195.5625 451918.75 640506.875 582026.6875 354073.5625 270541.9375
PC(40:5) 8834449 11100000 11800000 10200000 10800000 10600000 11600000 11500000 9497100 9539012 10500000 8051298 11100000 12300000 12300000 11700000 9448168 10300000 10300000 10500000
PC(38:6) 6885239 9257793 7638881.5 6682756 8156200.5 9404583 8294554.5 7098777.5 7152270 8772958 6988032 6671823 7703273 7684728.5 6852584 7011496.5 8873821 8679210 6110689.5 6597523
PC(32:0) 59300000 61100000 60700000 62600000 72800000 74200000 69900000 67700000 64800000 61300000 67300000 63600000 69400000 68200000 71600000 68700000 63400000 69900000 71100000 71200000
PC(38:5) 24200000 28300000 26700000 27700000 30500000 29700000 26500000 26100000 27000000 27500000 24500000 24800000 29900000 28000000 25600000 26300000 27100000 28600000 22100000 23600000
PC(36:3) 20700000 26000000 29500000 24200000 24800000 28400000 30300000 23400000 26300000 25800000 30500000 20200000 26800000 25400000 29300000 24400000 20500000 22400000 20900000 20300000
PE(35:0) 28000000 34200000 40200000 37000000 39100000 42700000 47300000 34600000 42000000 40800000 45000000 35000000 39400000 49300000 50400000 40100000 36400000 41400000 46200000 38000000
PC(36:2) 33900000 49900000 62800000 46900000 46600000 53000000 70700000 48600000 54200000 59300000 64300000 48600000 50600000 64000000 69700000 48900000 41200000 47100000 50600000 34900000
PC(40:6) 5728166 7283143 8383083.5 7209430.5 7601867 7415471 7812922 4822170 6958386.5 7430634 7677819 6594087 7521861 7706573 7304053 6667951 7220105 7898597 5533278 6319789.5
PC(34:1) 366000000 441000000 428000000 401000000 376000000 395000000 403000000 370000000 419000000 435000000 423000000 401000000 384000000 397000000 381000000 359000000 336000000 375000000 305000000 316000000
PC(40:7) 1992338.75 2295678.25 2176534.5 2170369.25 2530718.75 2412734 2055349 1947532.125 2908670.75 2491745.5 2331373.75 2316339 2105794 3202970.25 2151720.25 1745332.75 2478694.5 2530635.75 1817721.125 1936405.75
PC(36:1) 22300000 35300000 65100000 39800000 26000000 39000000 57400000 40500000 38700000 39900000 65500000 40100000 35400000 58800000 63700000 46000000 30400000 28100000 39500000 30200000
PC(31:1) 10900000 13600000 15700000 14100000 12200000 12900000 15300000 13700000 14100000 14900000 17000000 15500000 13100000 15000000 17300000 13400000 11400000 14000000 15600000 10700000
PE(34:1) 17500000 17300000 16100000 18500000 15800000 16500000 16700000 16800000 16900000 18300000 19500000 20200000 16400000 15800000 17700000 18300000 14800000 17000000 17600000 18500000
PC(36:4) 19200000 22200000 25000000 19800000 22200000 23700000 23200000 18100000 27100000 25900000 25800000 20500000 21700000 23500000 21400000 19000000 20100000 20700000 17400000 13900000
PC(34:2) 28800000 41500000 51900000 38600000 34500000 41300000 46300000 32500000 49200000 51300000 50800000 39800000 39200000 51900000 47200000 39300000 35900000 39500000 36200000 27700000
PC(32:1) 27700000 37300000 34500000 28100000 26900000 30200000 29800000 24700000 38200000 47200000 44400000 32600000 30300000 37300000 34100000 26700000 29200000 33500000 28700000 26700000
Alpha-Ketooctanoic acid 635485.25 500951.3125 515933.1563 646777.6875 450506.6563 594613.9375 576976.8125 580656.9375 0 0 0 605383.5625 467956.5938 583618.3125 0 448957.9375 521482.9688 455508.0938 464853.9063 569361.625
tridecadienoic acid 2045516.875 2109868.5 1892582.25 1928328.5 3967732.5 2508379 4180664.5 3476368.25 1070158.75 2209847.5 1568714.625 2325764.5 1503379.625 1877022.375 1315208.5 2915981 3421432.75 7086769 3089172 5252772
TG(56:6) 642435 1692775.375 362698.5625 2168091.25 1843325.75 1503289.625 1222649.875 1958125.5 450361.3125 1169990.125 718642.1875 1841608.5 1048325.938 722630.8125 791920.5625 1893496.75 1203856.375 1620458.5 1713377.75 1387090
"3,6-Nonadienal" 1309032.375 1486351.375 1268500.375 1750789 1795641.875 3722923.25 1295200 1465547 1413989.125 1386751.875 1443991.25 1545968.125 2088078.625 1558525.75 1701782.875 1515673.375 1361866.5 1460498 1676593 1655275.125
Prostaglandin G2 1724266.25 1613677.125 1396038.75 1994077.75 1992351.5 1729210.125 1318800.125 1850175.875 1311451.375 1464983.625 1351622.5 1368277.625 1499363.375 1752556.375 1416475 1571220.125 1419646 1680595.125 1949103.375 1684009.625
Citicoline 2821550.25 4962469.5 4335751.5 3613349 6396734.5 8748261 5557047 3938388.5 4272636.5 7202581.5 4923018 3431226.75 4502503.5 7360228.5 4709191.5 3252180.5 4790423 6035675 4373396 3280322.5
TG(52:2) 3820972.25 15500000 2172367.5 16500000 10400000 8180516.5 7865868 13500000 3202580.25 8451262 5288296.5 15300000 5633737 3867751 5515121 11700000 4713122.5 7124129.5 9843948 7739422.5
"2-Amino-9,10-epoxy-8-oxodecanoic acid" 297964.6875 357179.3438 389323.4375 370960.9375 438153.2813 400768.0938 437587.5625 348925.75 349906.6875 308207.5 336820.8125 317408.8125 305097.0313 354963.0938 289071 359081.4375 368384.4063 319267.1563 342868.2813 530906.1875
Cer(d42:2) 1335453.75 1482495.375 1476393.875 1721872.375 1959427 2023306.75 1715309.125 2329324.75 1231988.375 1740946.375 1946873.625 1568024.375 1401370 1646378.375 1688646.5 1491497.125 1579085.875 1815579.75 1812642 2291363.5
Phosphodimethylethanolamine 335228.1875 1170888.375 826630.625 809144.6875 839286.5625 965195.5 783071.875 465457.9688 535116.0625 1009014.563 572584.875 428550.5625 539156 736216.25 528164.0625 356276.9375 323225.5 464638.3438 297611.0313 201666.2344
2-Aminoheptanoate 980436.625 3129273.75 1633858.125 1168423.875 1837805 3860916.5 1638930 1121848.5 1402786.375 3197963.25 1589550 1104904.25 1587478.125 2267206.75 1853880 959633.75 2187472 3453147.75 2413128.75 1055568.5
"2,4-heptadienal" 1804975.375 1546191.125 1974622.75 2089013.5 2027744.25 1966327.5 3545989.75 2364223.25 1822575 2306671.75 2133450.5 2306057.75 1866013.625 2043581.25 1856064 1856017.75 1874684.5 1335889.5 2200328.5 1579134.5
FA methyl(5:1) 3091428.25 2438244.25 4030829.25 3118457.75 1768695.25 1458340 2080480.5 4011117.25 1450549.25 3559811.25 1286436.25 1800596.5 1689188.25 1720466.125 1515179.5 2742301.5 2183823.25 1610665.625 2754866.25 5110013
FA (12:1) Decenedioic acid 1160690 1263010.625 1782657.125 1505028.125 1491029.75 1046471.438 1407130 1613629.25 726805.5625 1422007 1254587 1438482.125 1060381 1485008.75 1236140.25 1595564 1895798.375 1155352.375 1368226.875 1181977.25
1-O-[(6'-O-tetradecanoyl)-a-D-glucopyranosyl]-(2-tetradecanoyloxy)-eicosane 381620.7188 1141298.25 212299.3125 870474.6875 754888.8125 935984.5625 662085.6875 799699.9375 355595.8438 877228.5 595745.875 925561.625 571983 517616.875 491719 937739.5 731614.6875 958836.1875 938974.25 640105.8125
Oleamide 344715.9688 439848.9375 715626.4375 580699.375 584324.25 450933.4375 664886.5 770314.75 378230.5938 425531.4063 643144.5 731525.125 573510.375 553024.25 559137.8125 586364.375 402828 488091.3125 2690669 667853.125
trans-Hex-2-enoic acid 3091428.25 2438244.25 4030829.25 3118457.75 2041078.625 3211054.5 6548465 3290173 2858067.75 3559811.25 3297221.5 3687738 3016647.25 3304786.75 3274379 3360208.5 3549033.75 3401768 3183571 2437830.25
PS(38:4) 6685573.5 7209223 8216531.5 9246285 7196608.5 7535955 8369789.5 8231977 6942362 7340383 6843839.5 6908344 6837049 7886749 8960953 7722354 8704176 8807883 8377517.5 7566917
LysoPC(P-16:0) 1010237.375 1222647.625 2280372.75 1811595.375 1804975.125 1479951.75 2020797.875 1880871.375 1422421.625 1530793.125 1769207.25 1756137.125 1485600.375 1363444.625 1955954.375 1567129.25 2145401.75 2111551.25 1872460.5 1660218.375
DG(32:0) 1058440.75 1147677 0 1587350.75 1396646.625 1329381.75 1251438.875 1462266.875 1128154.25 1037893.625 971077.3125 1795920.75 1372828.125 1030952.438 1449835.5 1663425.625 1235285.5 1214315.5 1492057.625 1518960.5
PS(36:0) 8751419 13600000 12700000 11000000 16800000 17400000 17000000 14700000 15100000 18100000 14500000 12100000 13400000 16500000 14400000 13600000 13800000 14300000 12000000 10800000
Enigmol 650228.375 1365769.625 729900.3125 950542.125 1251581.25 1090152.75 854858.375 754793.8125 1002520.75 1298463.125 662030.375 635252.4375 713681.125 1120573.625 799375.3125 1032522.5 1548069.25 1789176.875 1342265.625 647695.5625
"3,7-Dimethyl-decadien-1,10-dioic acid" 1601124.875 2784772.75 2964820.5 2850289.5 2660746 3095281 2466646.75 3272303.25 2435501.25 2687284.75 2143829.25 3217924 3165704.25 2835044.75 2478931 3029818.25 2716557.25 2305672.25 2691909.75 3764175.5
1-O-(hydroxy-8-methyl-9-decadienoyl)-beta-D-glucopyranose 1720703 1526962.25 1205982.125 1594451 1360081.25 1407461 1280809.25 1510767.375 1177524.5 1230202.875 1230393.375 1525170.875 1231306.875 1489203.875 1116406.5 1911001.875 1920344.5 1676068.75 1492462.875 1540542.25
PE(40:5) 3104363.5 3598819 3441548.75 3005482.75 3683982.5 4242037 3856384.25 2766020.25 4217487 3884732.75 2302424.75 3214177.25 3938518.75 4109155 3720956.5 3888989.5 3939540.5 3561518.25 2891631.5 2847654
SM(d34:1) 13200000 16500000 19300000 18300000 16200000 17800000 19100000 17600000 17200000 16900000 17000000 16100000 15900000 19000000 18000000 16600000 17500000 18900000 19500000 19200000
PS(40:5) 2284904 2471640.75 3365959.25 3025398 2674329.5 2527195.75 3327197.75 3064320.75 2934218 2497150.5 2527457.75 3103431.75 2600663.75 2772357.5 2857891.25 2943153.5 3017642.75 3242168.75 3047309.5 2903261.25
Botrydial 3045407.75 2454099.75 2678402 3161220.5 2461401.75 2831324.5 2589595.75 3195223.5 2553503 2563560 2432544.75 3030304.25 2531697.75 2804587.5 2693107.25 3453475.25 2897412.75 2784814 3087574.25 3217091.25
PE(36:5) 1876760.25 2066259.875 2378172.75 2715785.5 2022872.125 2393622.25 2698636.25 2715208.5 2150157.25 2274925.25 2661526 2453857.75 2351650.5 2426113.25 2606293.5 1837819.625 2715146 2513007.5 3534718.75 1810685.75
Traumatin 1174699.875 1038993.5 1142523 1258913.125 1452471.625 1143900.875 1122210.5 1283934 1221876.125 1147666.625 1222377.5 1332964.5 1210023.125 927189.625 907538.5625 1166272.25 946587.125 888577.875 1170432.75 1290134.5
20-Hydroxy-leukotriene B4 1063543.75 1065802.75 1285822.625 1337146.5 1163242.625 1186694.75 1057140.375 1353543.375 1030970.875 1050264.5 1275255.5 1351614.375 888598.9375 1211588.75 1620680.25 1466925.625 1607598.5 1079431.875 1358955 1307425.25
PE(41:5) 9001921 11300000 13500000 10500000 11300000 13700000 13700000 10800000 12800000 13000000 13300000 10500000 12300000 15200000 12100000 10800000 11400000 11800000 9957029 8297546
PS(36:1) 12400000 16000000 16600000 16800000 15200000 15000000 17500000 15300000 15600000 17400000 15300000 15200000 14300000 16400000 15700000 15800000 15400000 15000000 15100000 15200000
Glycerophosphocholine 22200000 60400000 58200000 48800000 69200000 84100000 72500000 43700000 57700000 103000000 65800000 46300000 54500000 75900000 69500000 44200000 83700000 101000000 111000000 53300000
"(9R,13R)-1a,1b-dihomo-jasmonic acid" 2371595.5 2378446.75 2236705.25 2487254 2474410.75 2527118 2222524.75 2273605.5 2276835 2613658 2378510 2372015.25 2165875.25 2595941.5 2051775.75 2726615.75 2638033 2470706.75 2363697.75 2824951.25
"2,4-Nonadienal" 1179558.75 1011880.438 1427642.875 1371181.875 1333325.125 1176534.875 1326780.125 1317554.375 1281447.125 1222443.125 1303351 1446758 1326173 1570195 1417490.75 1677112.5 1238284.375 1289538.75 1112972.75 1879186.875
PE(39:1) 58800000 84600000 116000000 91900000 84400000 92900000 123000000 90100000 98900000 95200000 117000000 94400000 104000000 118000000 136000000 108000000 80700000 91200000 103000000 65700000
PS(34:0) 3578626.25 4661158 5393346.5 3924612 4938052.5 5241962 5862121 4418672 5532419.5 6463211.5 5093915 4411044 5097114 6322438.5 5074962.5 4472425.5 5086995 5268784.5 3853636 4018149.25
N-Heptanoylhomoserine lactone 347759.75 359328.5 485058.2188 437293.8125 331776.75 405569.6563 441563.6563 430098.4063 331998.625 445820.6563 428603.4688 505173.1563 384328.375 431323.0313 363328.75 390954.7813 557964.8125 463447.0313 510095.7813 504425.4688
PE(38:5) 4605563.5 5170841.5 5950402.5 5881571.5 4672574.5 6498567.5 5877352.5 5085808.5 6073037.5 5767786.5 5606761 6323544.5 5939025 4195552.5 4972380 5696229.5 6015681 3924165.5 4611064 5055583.5
DG(36:2) 25100000 33400000 36800000 33700000 26800000 29900000 36000000 32300000 32400000 33500000 38300000 32400000 25900000 27200000 34300000 29800000 27000000 29300000 32300000 27800000
iridotrial 2915693.75 2664388 4386993 4338711 3119092.25 3201731.75 3467634.75 4027420.75 2929849 3974749.5 4209936 4004776.25 3107203.25 3754582.75 3524346.5 4023676.25 3572832.5 2366515 1987755 4466197.5
PE(39:3) 16500000 21600000 26500000 21400000 19900000 23200000 27500000 20000000 23700000 26500000 28000000 21000000 23200000 26700000 27600000 22600000 21200000 22600000 20700000 14900000
PE(38:1) 20900000 24100000 24500000 21400000 21400000 23500000 25000000 20300000 24700000 26200000 26000000 24400000 24100000 25800000 24800000 21200000 19500000 23000000 19000000 18500000
DG(34:1) 5758461.5 8124806.5 10300000 8261049.5 6708819 6837545 10200000 7707530.5 7457782.5 8601083 10100000 9628530 6917708.5 8454349 9669266 7748104.5 5918844 6310632 8938440 5472193
PS(36:2) 7089467.5 9228810 9767157 9191984 7998707.5 8299814 9378922 8308009.5 9234173 10500000 10100000 8877584 8752493 9778707 10200000 8894424 8801783 9831358 9324425 8303931
PS(36:3) 2499378.5 3977351.25 4162988.25 3190385.5 2389182.25 3177780 3526741.5 3070707.25 3282902.25 3530860.75 3423233.5 3701535.25 3361304.25 3599371.75 3589922.75 3506899.75 3337406.5 3303628.25 3125801 3780943
PE(37:2) 33000000 41500000 51700000 43600000 36800000 45400000 47800000 37400000 47900000 52000000 51500000 41000000 51700000 49300000 51100000 40900000 44000000 46600000 44300000 39600000
PE(37:1) 155000000 205000000 243000000 200000000 184000000 204000000 238000000 172000000 233000000 242000000 254000000 192000000 200000000 236000000 230000000 192000000 158000000 176000000 160000000 145000000
PE(34:3) 3447597 4648397.5 5076886 4730949 3296165.25 3178173 5306953.5 4364068.5 4550847.5 4882548 4058871 5264673.5 4523745.5 6521434.5 5945632 5398198.5 4247082.5 5414331 5453407.5 4792016
PE(39:2) 35700000 58900000 88000000 54700000 44600000 54400000 64900000 48600000 50200000 58000000 66800000 75500000 55300000 62500000 86200000 50400000 60900000 69500000 70900000 67700000
PS(34:1) 2471632.25 3148089.5 4064097.25 3627166.75 2362732.5 2871887.75 4474074.5 2900776 3692566.75 3800850.75 3629384.5 3809218.25 2966185.25 3699104 4091247.75 3336186 3019980.25 3563827.25 3768279.25 2940704.75
PE(36:1) 22800000 27700000 25600000 23400000 22400000 24000000 22100000 19700000 26200000 29600000 26500000 22900000 24900000 26500000 23600000 23100000 20200000 22800000 19200000 17900000
LysoPS(22:0) 1175796.75 1651336 774138.1875 2244178 1593704.75 2248494 1339761.125 1020414.813 1790674.375 1759130.75 1814761.5 2470937.5 701808.25 1746692.875 1887595.25 808377.375 1944891.875 1395893 1732479.875 1943520.875
sn-glycero-3-Phosphoethanolamine 344081.0313 546778.875 616145.0625 489215.3438 475957.7813 659939.375 793095.5 605125.8125 598514.0625 1023022.438 995640.375 613873.1875 599636.5 670643.5625 806787.5625 507273.9375 614007.75 714678.5625 819179.6875 501576.5
TG(48:1) 334104.3438 1119167.5 263487.6875 1055758 530862.375 573570.8125 694027.5 721599.8125 384409.375 858012.625 789024.375 1343948.375 730419.0625 728386.0625 718935.4375 752433.3125 480747.9688 613226.5 874249 742063.375
PC(32:2) 2787243.25 4039025 3880334.25 3299610 3028660.25 3052524.75 4044111 2910365.75 4324013 5074274.5 4881880 3834690 3629249.5 4466562.5 4616680 3117175.75 3590065.5 4080964.25 3674815.25 3431954.5
PS(52:0) 1109449.75 2191909 1349216.25 1531150.625 937161.6875 1117567.125 1232212.75 1131681.125 1546874 2006828.125 1443170.5 1543135 1316697.5 1724453.5 1569752 1178866.625 1121624.625 1602636.875 1640087.375 1546882.375
LysoPC(18:0) 590980.875 718785.375 903955.1875 897604.4375 0 0 670957.0625 908422.375 521101.125 822096.6875 908825.9375 1032380.125 643860.1875 791592.875 810942.5 876014.0625 2939618.5 1601434 2423977.75 4008612.5
N-(docosanoyl)-pentadecasphingadienine-1-phosphoethanolamine 1522194.5 1961446.25 2383770.75 2069492.375 1587675.25 1939255.25 2771785 2040526.25 1626591.5 2259117.25 2796222 2018699.875 1500233.25 2280036.75 2500654.75 1946178 1781838.75 1853712.25 2663549.75 2256523
Pyridoxal 1297144.75 1054729.75 1152227.75 886422.0625 1198696.875 1576306.5 1055058.625 861900.6875 1047584.875 1243635.75 971387.3125 774680.25 1144887.125 1631213.375 899968.375 982105.375 1310498 1445812.875 1157337.875 1075593.125
4-Methylaminobutyrate 9564804 18900000 17200000 11500000 15500000 20600000 17300000 11900000 11700000 18100000 14700000 14400000 17000000 17900000 16700000 11200000 18500000 24500000 22000000 13600000
Nicotinic acid 11600000 13000000 11600000 6613224 5342193 11800000 9861294 6641414.5 5096356.5 13600000 9923092 6396143.5 4174405.25 13200000 11600000 7371032 4526656.5 5731925 8157127.5 5226815.5
Pyridoxine 154000000 7147230 6306609 3744963.75 4464881.5 7548932.5 5983676 3296418.75 5558863 10900000 5379474.5 3264673 5112615.5 57500000 6271900.5 3702258.5 9421762 13100000 7718648 6356601.5
"6,7-Dimethyl-8-(1-D-ribityl)lumazine" 5075250.5 10500000 11300000 9787225 6780337 8846409 8422861 5655030 7622140.5 11300000 9146830 7299187.5 6706813 10300000 8614383 5695968 6139349.5 7149627 8898198 5174185.5
6-Hydroxynicotine 137719.4375 0 0 0 0 0 139373.3906 0 0 123279.8984 0 116526.1797 0 0 0 489592.125 778094.5625 156946.8125 642966.5625 833341.75
N-Carbamoyl-L-aspartate 74300000 126000000 114000000 95800000 39600000 40500000 11300000 11500000 2773415.75 3466270.25 969753.375 1060580 3044888.25 3245741.75 1025809.063 1058580.625 6138202 6897489 1970056 1575655
Deoxyadenosine monophosphate 1543921 3669524.25 4021217.5 3477247.25 2259060.5 3360482.75 2567881.5 1685304.875 1526316.875 2429659 2043136.625 1485340.375 1621022.5 1950008 2134901 1323637.75 1093908.625 1476655 1335271.375 712233.1875
Adenosine monophosphate 32100000 68500000 64200000 59500000 52200000 70900000 56000000 44600000 44800000 59800000 48200000 38600000 43700000 55100000 49200000 36800000 54800000 77000000 74700000 49100000
Cytidine 306542.3438 936008.75 1125424.625 828129.25 850868.3125 1857674.875 1430234.25 1022554.438 612819.625 1532925.375 1469704 973348.3125 632369.375 1184610.875 1861918 888176.875 540329.9375 681314.125 1304772.5 935923.5625
Dihydrothymine 3815841 1694978.25 1777512.25 1643155 1458296.25 1967877.5 1895522.75 1631585.625 1391706.25 1804603.375 1666758.75 1465756.75 1414147.75 3001331.25 1500986 1529867.125 1431768.5 1752923.25 1821490.375 1545030.875
Adenine 1624696.875 2893866.25 6052949.5 4049276 2612485.75 4025643 6976890 3185893.5 2297309.5 2737788.25 7549450 3041984 2265270.5 3155847 8167347 3580037.25 2264970.5 2544563 3397304.75 2589005.75
Hypoxanthine 375000000 109000000 92400000 58200000 50800000 102000000 88600000 45100000 45500000 115000000 62300000 48900000 45100000 233000000 69200000 45600000 66100000 76800000 80800000 38700000
Inosinic acid 961013.9375 2977613.75 3780615 2787547.5 1230299.75 2173043.25 2207891.5 1707517.125 1378816.375 2369874.25 1940525.125 1392737.25 1131111.5 1640455.375 2184650 1336118.625 1170287.5 1432557.625 1038667.438 616126.0625
Guanine 4414054 9784798 10200000 6015676 2626647.75 6666207.5 8325129 2965505 2498953.5 7982752 7202875.5 3842139.75 2732634.5 6554956.5 8673422 4210790 1467183 1849155.75 2580593.75 1477623.375
Cytidine monophosphate 424392.375 807203.875 1148492.625 1000398.125 1383436 1605846 1484783.125 1067896.75 1328565.75 1852209 1500612.75 1132427.375 1207341.875 1365315 1507697.75 1035959.125 933299.5 1035845.688 1435086.625 928221.3125
Adenosine 669686.8125 1110523 882778.375 886902.75 900857.625 1207396.125 930835.9375 755387.375 829935.6875 1200964.125 933992.8125 1124058.875 820851.1875 1169165.375 689988.0625 563934.75 987812.25 1725219.25 887621 737789.8125
dCMP 434896.375 852326.6875 908336.5 638073.375 399411.0625 561786.4375 677075.125 458695.8125 448526.6563 696173.875 702163.8125 618462.625 432815.9063 568250.125 517082.3438 446039.3438 365877.75 267176.7188 265977.5313 166780.2969
Guanosine monophosphate 2750303.75 3770278.75 4474143.5 3996661.75 2625064.5 3052892.75 3858781.75 2821003.5 3559175 4890026.5 3402919.75 2988167.25 2835291.5 2587279.25 2947197.75 2391931 3632632.25 4136115 3814965.75 2803572.25
Inosine 3041480.75 1029587.125 627593.0625 495309.3438 294824.7188 695560.75 473093.7813 361669.2188 342856.625 1171647.75 482733.1875 353927.9688 429410.0625 2342885 513827.1875 310503.5938 227402.6094 402272.9688 293110.0625 182461.375
Adenylsuccinic acid 264179.1875 564638.125 962880.9375 741796.8125 0 0 284761.3125 247226.1563 365359.2188 472629.8438 276597.875 257312.1406 316741.1875 483998.75 261362.6406 161725.9375 276677.5313 205492.7188 225769.7031 202411.9063
Asp/Gly 248866.2656 480205.6563 757040.125 629966.75 256662.7031 309624.5625 667401.25 505205.4688 480443.4688 803198.0625 799807.125 779083.125 339532.5313 425527.1563 575469.0625 503532.1563 1094657 1276371.875 845001.4375 596777.1875
Val/Gly 312973.7813 432348.1563 408923.2188 397722.1875 201743.75 230503.0469 393667.6875 230856.5625 336145.3125 531858.0625 489257.25 403211.2813 308635.0938 588527.9375 344935.7188 340176.4063 969197.0625 1022724.625 728951.6875 516720.5938
Met/Met/Val/Pro 191195.6563 379024.3125 345357.625 353878.8125 202037.8594 185781.2344 262449 213760.2031 326380.0938 458336.625 445041.2813 513283.0313 175474.625 306238.3125 338551.9688 282059.4375 640534.875 1076687 943076.1875 665953.4375
Val/Ala 597017.0625 546842.0625 730009.75 743440.0625 261288.3281 359932.4375 532613.4375 369427.4375 710504.375 894258.0625 753247.9375 863779.625 300855.8125 702577.75 649538.1875 609918.625 1502655.5 1621913 1388124.375 894317.75
Glu/Pro 15100000 26200000 28900000 25900000 7759446 9841157 18800000 13200000 27700000 35400000 30400000 27500000 21600000 25700000 24400000 20900000 42500000 46900000 32900000 22600000
Ala/Phe/His/Met/Arg 622914.0625 665088.6875 694144.875 494916.2813 93141.39844 219602.8594 185204.8281 101217.1875 355107.625 554759.9375 325651.7188 234753.3281 211821.6563 544159.25 244013.1406 190288.7344 307631.125 337709.8125 218149.2969 123622.1797
Ala/Cys/Phe/Phe/Trp 1410607.5 2594656.75 2080793 2886078 949677.625 847210.0625 1614010.125 1387770.125 2435479.75 3018355.5 3087951 3589583.5 1375489.125 1885783.5 2090291.375 2070903.25 5506062.5 9047228 5955271.5 4498605.5
Trp/Pro 1673427.75 2861015.5 2589337 2486218 561589.6875 747408.6875 1428731.875 1046064.75 2370364.25 3201999.25 2670193.25 3020192.5 1668588.375 2137415 1797248.125 1623607.75 5338722 6224430 4698395 3372760
Thr/Gly 143410.3594 171054.875 169315.8594 188279.2188 0 120522.3047 0 113650.3047 251129.6094 292660.5 192787.3125 235449.3125 161344.4688 235486.1563 137952.8906 160527.8906 533017.25 549913.4375 400587.3125 301094.75
Glu/Glu/His/Pro/Arg 0 0 238626.9844 206747.6406 0 0 193463.7031 0 167540.375 209261.0781 263985.5313 276923.5625 0 0 192012.4844 239508.1563 389581.5625 415323.4688 346087.625 283754.9688
Asn/Phe/Val/Pro 1577350.375 1641291.875 1542624.375 2304552.25 0 678020.5 0 1221796.125 3700875 4644590.5 1171108.625 3358203.25 2302811.25 3263639.25 0 1453866.625 15900000 18500000 9762134 7939871
Thr/Ala 0 157471.7813 0 166231.6719 0 0 0 0 202314.4063 287043.4688 143863.4375 179482.9531 155306.5 260403 137033.7969 0 300481.8125 307271.875 274128.625 216818.9531
Ala/Ala/Asn 0 247346.9063 0 0 122276.0625 0 171286.1406 0 250427.9844 523370.0313 169373.2969 168580.6563 253282.0469 479907.375 278383.7188 129514.25 197986.3281 241528.1094 306029.9688 0
Ser/Val 160349.5469 210567.7813 189320.1094 158246.2656 0 0 184284.4219 0 218365.3438 430695.8438 235665.2031 230592.8125 202495.8594 408487.9375 280245.0938 244080.0313 320697.1563 345761.125 361763.9688 229116.7813
Val/Asp 462838.75 1256742 1170604.75 1124655.25 514574.2813 555993.375 945089.6875 660698.4375 970551.0625 1666026 1338091.625 1201097.375 907208.5 1147955.25 1340638.125 922333.375 1650174.875 2043959.125 1565240.125 821706.625
Thr/Pro 16300000 32000000 27800000 26200000 6663548.5 12200000 15700000 11400000 22400000 32500000 24200000 21900000 21500000 27200000 20400000 15900000 31800000 38700000 22400000 15200000
Ala/Gln 0 218630.4375 140830.0938 194610.0781 0 0 156177.5625 0 200821.3125 353777.4375 182087.4844 271181.4688 194015.4531 295038.7188 253126.1719 206470.8594 488527.3125 620819.9375 534163.6875 314208
Asn/Gly/Pro/Pro 864297.75 1204590.625 1078994.875 1230721.125 428337.8125 427458.9688 939932 666665.125 1079107.25 1494677.75 1239601.75 1412370.5 811812.375 1155421 977012.6875 796749.375 3609283.5 3831785.75 2211883.25 1706822.625
Pro/Ser 817451.25 1564777.125 1068648.75 961757.8125 820994.25 1134580.625 1069660.625 611601.9375 1719019.125 3753588 1510637 1355123.75 1759603.625 2906918.25 1737623.5 1250793.5 1418405.125 1472940 1155013.5 665554
Met/Pro 350768.5938 687565.5625 446812.875 350493.4688 463692.7813 517392.2813 525139.3125 336335.3438 973749.6875 1535575.625 601171.625 638802 803301.625 2097818 849686.875 803213.25 495821.375 660424.125 637179.75 388296.625
Val/Pro 3692329.5 5542651.5 3993455.25 4229466 1349538.625 1403166.75 2219021 1721687.875 5024237.5 7366551.5 4488412.5 4924185.5 3874942.5 5112498.5 3450596.75 3296325.25 9618302 12000000 8362706.5 5885321
gamma-Glutamylisoleucine 0 351775.9688 699840.625 810827.1875 849376.5 683688.625 988776.9375 849324.6875 389590.625 626451 609738.625 650230.75 478950.1875 0 656780.875 529219.1875 877576.625 584094.375 1106116.375 611818
Cys/Gly/Trp/Trp/Trp 164000000 35000000 30000000 22700000 23000000 42500000 33900000 19400000 12200000 44300000 21700000 18400000 15000000 104000000 21000000 11400000 43400000 47300000 31400000 22400000
Asp/Asp/Pro/Ser/Trp 12500000 3953972.75 3331928.5 2972406 2753507.25 3861973.5 3735108.5 2145494.5 1902235.75 4468666 1888669.125 1946510 1717498.875 10100000 2385197 1544297.125 4695174.5 4557643.5 2995592.75 2237605.5
Met/Cys/Cys 834163.6875 774829.0625 707553.8125 933670.5625 938607.9375 1433998.375 733342.125 728640.6875 510171.6563 1016941.438 697162.875 971050.8125 591463.9375 941580.25 602566.6875 1108100.625 846578.125 1171912.375 1352198.875 1055711.125
Glu/Thr 1870262.75 1774012.875 3583035.5 3139419.5 2242591 2707003.25 3373339 2937448.75 2221614.75 2375713 2811617.75 2612113.25 2504895.25 2558554 2982238.75 2914482.5 3658411.25 3533142 3520919.25 3221310
Asp/Phe/Ile/Lys/Asn 2164148.75 3605808.75 5438788.5 4374200.5 1924685.5 3519639.5 3954944.75 2825754 2667213.75 3055605 3678959.5 2794833.5 2263641.75 2871779.75 2499987.75 2374196.75 2311244.5 1918447 2379757 1629591.75
Asp/Leu/Lys/Asp 668462.1875 1622979.5 1708654 1453066.125 969685.375 1241327.875 1663053.125 1012547.813 1303148.125 1853927.625 1608268 1182837 1069836.625 1303671.375 1322404.625 957618.75 1176564.375 1355843.125 1099376.75 767499.5625
Asp/Val/Pro/Ser 9663765 15600000 17400000 13900000 9638384 12700000 13500000 9258487 9832286 19000000 14800000 12500000 11000000 17200000 14100000 9250540 12000000 13700000 11300000 8417351
Gln/Tyr 285851.875 530445.3125 509303.625 382479.9375 293703.5313 308752.7813 295379.0625 304125.9375 346356.3438 483928.3438 418556.4688 295877.75 366312.2188 515706.4063 344769.625 236854.4688 546501 440719.7813 327671.3125 354840.875
Trp/Arg/His 210727.9375 552251.8125 498346 382389.25 231420.9688 320472.2813 270825.4063 171902.2969 273608.8125 546039.1875 350572.2813 342826.1563 257542.3125 334441.0313 224914.8594 0 207901.3594 207148.0938 202612.6563 0
Ala/Leu/Asn/Ser 1021989.5 2454705.5 1295278.25 1422543.125 668201.75 911986.625 509603.5625 457056.2813 992277.8125 2222343.25 691398.875 699472 878809.25 1366219.75 682972.4375 522721.5313 478077.3438 569106.6875 447350.375 279683.25
Thr/Ala/Ala 281829.9688 441958.5625 603182.25 505032.8438 256748.5938 235075.2656 433192.8125 399565.25 405620.6875 657220.875 726445.875 609584 300789.625 410470.125 601010.5 405652.3125 672854.6875 822573.5 556506.0625 504495.2813
Asn/Asn/Ser/Tyr 332176.75 658367.1875 699300.5625 882413.875 314298.625 436250.1563 682425.8125 602350.625 989089.0625 964294.4375 847267.6875 905245.3125 480207.9375 654527.75 713752.875 814097.4375 1172554 1926323.375 1189967.125 937539.5625
Ala/Asp/Gly/Arg 350614.9063 545791.25 512536.25 452513.7813 366667.1875 316827.625 291619.4375 222586.4844 614920.5625 693999.0625 504542.8125 408293.0938 418401.0313 504126.9688 411052.25 231263.9375 275385 486069.0625 277232.4375 194124.5938
Ala/Asn/Gly 190468.9531 398440.0938 263585.4375 353340.4375 304478.125 320056.8125 361044.0313 248736.25 596174 930460.75 330886.9063 432170.6875 384846.2813 711815.625 484932.25 405933.2813 453727.7813 462878.375 491296.1563 278435.9688
Stealthin C 27700000 136000000 78000000 76400000 44600000 54600000 40200000 25000000 72000000 145000000 55100000 47800000 65100000 72900000 48300000 32600000 50800000 53000000 41300000 27400000
Asp/Cys/Cys/Ser 4059367.5 568014.9375 692074.875 314383.4688 348319.4688 482783.7188 382584.625 234237.7656 600519.5625 1367363 444940.2813 455465.1563 380177.3125 3396496.5 536387.75 302386.6875 532511.3125 505227.8438 377191.3125 201243.1094
Glu/Arg 519820.1563 1037517.125 1723038.125 1329622.625 314566 375512.5 651035.5 496911.6875 819339.625 941178.4375 986297.125 907470.625 536428.0625 544615.1875 908705.5625 582279.0625 502695.125 539377.9375 356364.9688 433415.5938
Ala/His 748710.25 1119570.625 1570903.375 1258229.625 587811.5625 698827.5 989097.9375 777564.9375 1264597.75 1574390.875 1573686.625 1727698.375 1177073.75 1136917.25 1143049.875 1052821.625 3500407.75 4013319.25 3108549.25 2126998.75
Leu/Pro 782736.25 1901585.625 1696386.875 984412.3125 949023.125 1207250.875 1663176.625 998934.375 2083165.125 3735220 2276006.5 1793792.125 2135725.5 3581009.5 2667276.75 2002498.125 1506954 2186546 2228153 1369726
Glu/Ala/Pro 691694.3125 909787.8125 891124.75 976926.25 293107.3438 366126.3125 545985.5625 527750.875 798546.875 943736 911505.3125 925142 548782.0625 580662 624471.25 460065.2188 1445525.875 1491837.625 1016053.75 843836.3125
Glu/Glu 368781.3438 606039.125 580075.75 510630.2813 346152.3125 410661.7188 609580.25 274479 859084.5 1393046.125 616702.6875 572511 516997.8125 620406.0625 561571.9375 416155.25 807213.5 942829.4375 658650.25 332163.7188
Gly/Pro 913210.9375 1892891.875 1652361.875 1312992.25 755188.4375 1068833.75 1433366.125 835111.1875 1846833.625 3420647 1766782.25 1602381.125 1654632.5 2799372 2359089.25 1897866 1676664.625 2071934.5 1508245.75 892251.3125
Ala/Glu/Glu/His 4354873 5600520.5 7393044 6339207.5 2614707 2987617 6679075 5309222.5 10300000 8187380.5 11400000 8755239 7612939.5 7841691.5 8338769.5 6918051.5 19100000 19800000 12000000 8605072
Leu/Ser 429339.5 487080.5938 496027.4688 528275.5625 220493.7188 234311.0469 419461.9375 257599.3281 500910.0938 791019.875 494060.8438 750788.375 436623.2188 794761.5 431009.625 476124.25 1048888 1088782 996213 569011
Ala/Leu/Asn/Pro 310292.625 417789.7188 354445.25 450338.1563 236504.4844 264469.3125 225291.5156 251281.6094 655182.0625 673284.1875 318402.5625 594333.875 542422.75 639826.75 232535.0313 372334.625 2950058 3056878 2237910.25 1750486.875
Ala/Gly/Pro 606996.875 1405176.25 840836.125 785816.75 685415.6875 1041576.813 929062.9375 543396.1875 1813345.375 3382013.25 1044152.563 1095871.125 1586601.75 3139037.25 1517706.125 1288273.125 1324494.75 1444956.875 1368391.75 638220.625
Ala/Asp/Pro 932174.75 1617433.125 1985827.125 1668774.625 446352.4063 566044.5 1133834.5 1022838.875 1622995.375 2005305.625 2091114.625 1634738.875 950147.75 1112053.25 1234036.75 1057645.125 2902819.5 3114142.5 2114055 1403391.125
Pro/Arg 375116.4063 833323.3125 761561.9375 586736.1875 310755.9375 343431.4688 497966.6875 305113.0625 839972.125 1331293.375 755754.0625 537486.8125 504283.0313 877691.8125 588518.375 407765.0313 444078.3125 457697.8438 364749.7813 259537.7344
His/Leu 412153.6875 514022.7813 391203.5 369566.9688 221925.1719 265411.5313 297659.9375 229454.1563 587356.125 804719.5625 626652.6875 423462.0313 450929.9063 724493.25 432714.3438 405403.875 1281670.25 1326303 988470.75 704484.8125
Asp/Pro 48800000 104000000 94000000 80900000 21600000 31500000 49300000 31600000 79600000 110000000 78300000 58200000 54800000 73800000 60000000 40500000 77700000 89100000 54600000 42700000
Arg/Asp/Gly/Ser 1510012.375 1145244.25 998132.125 696533.0625 228904.9531 330593.4375 320049.125 125209.8281 755091.9375 837457.875 505947.1563 358158.7813 566687.125 913253.125 483370.5313 274481.25 569882.5625 754587.625 399444.6563 230055.625
Asn/Pro 4978959 9530504 8864007 6727150 2537455 3270392.75 5206378.5 2975469.75 7760145 13000000 7160895.5 6405872.5 6006189 9106978 6918543.5 4852923 11900000 13500000 8111062 5342382
Glu/Glu/Pro 1916760.375 3235747.5 4483151 3489969.75 1131693.375 1509450.5 3281144.75 1996294.625 5058642.5 6835989.5 4408045 3824915 3145676.75 4309213 3516509.75 2310578.25 7257519.5 8112861 4829094 2748210.25
Ala/Pro 40300000 70100000 67900000 65400000 14900000 19500000 35400000 27800000 57100000 78100000 63200000 60900000 42600000 59800000 46700000 40500000 110000000 123000000 106000000 54100000
Lys/Pro 4465831.5 13400000 9922319 9056985 2141143.5 3845275.25 4662226.5 3489046.25 9151495 12100000 9485180 7027165.5 7054141.5 7757090.5 6676542 4870220 8725911 10500000 7029279.5 3814450.5
Glu/Ala/Val 702634 717794.8125 532807.5625 634280.5625 145480.7969 166909.9688 424375.4375 218853.3438 637812.375 761120.5625 615487.625 653705.625 381589.8125 454076.625 418045.9375 349699.5313 1173875.5 1060553.625 1011826.25 603830.8125
Gly/Pro/Pro 0 299207.5313 342547.5 341584.1875 0 0 218663.7188 183556.1875 277441.0938 321074.7813 314004.4688 268520.5938 164728.7031 220714.1875 329281.4375 216053.5 184317.2969 267957.0938 253506.2188 172523.3281
Lys/Val 554634.625 729933.625 766087.875 699765.5 247656.4844 317442.3438 417170.25 259779.1563 894219 1398050.625 666349.75 751379.1875 620084.5 1032643.875 613618.375 465519.9063 1618905.125 2161012.5 1258134.625 679215.4375
Ala/Lys/Asp/Pro 641033.6875 1156895.875 719498.6875 891056.1875 344503.7813 553503.75 262639.625 329684.4375 2103927 1571551.125 824939.625 956387.875 1109392.5 887233.75 578727.125 546018 3786871.25 5095646.5 3014007.5 1757725.625
Gln/Ser 0 202153.6875 184004.9375 161035.1875 0 116888.2656 153294.6094 0 224478.3594 380055.9063 243136.3281 198158.4844 253159.2969 397163.9063 192608.0469 196724.75 421324.25 560841.5 334460.6875 249663.5156
Ala/Val/Gly/Pro 637119.5 1235541.875 1046585.938 1173101.875 291693.2813 281290.5 474318.5 382030.4063 1280015.625 1831889.375 1234077.75 1381572.875 932761.625 1169234.5 738070.5 860237.25 2420794.25 2309102.75 1267063.375 989396.1875
Asn/Leu/Pro/Pro 1484641 1936108.5 1794444.625 1953265.125 207077.7813 252087.4375 488529.6875 530369.625 2200099.75 2879644 1966723 2333182.25 1194268.875 1921745.375 1003559.75 929504.375 7058190.5 8021044 3817476.5 2535489.25
Lys/Gly 233550.4219 281164.875 258719.4844 260241.4844 0 0 0 0 367707.875 376966.875 187897.1406 349178.4375 309801.5313 315390.7188 151240.5 110345.4766 460035.0938 648177.75 309608.75 253821.8125
Met/Met/Arg/Ser/Trp 143158.2656 366757.625 410796.7813 383370.0625 0 0 0 0 484914.5938 483370.4688 256131.9688 320165.125 296944.875 287452.625 167723.5156 0 825537.25 979914.5625 242487 199416.9844
Ala/Lys/Lys/Asp 0 246522.9531 0 0 0 0 0 0 385254.75 481220.3438 0 347504.4375 258469.2188 294764.0938 0 0 1752128.875 1960717 1080123.375 526908.375
Ala/Lys/Ala/Ala 199242.1563 244081.4219 0 261697.8125 0 0 0 0 483453.4375 573011.4375 0 282436.4688 276562.5313 276793.0313 0 0 1757160 2455472.5 834825.1875 491450.5625
Ala/Ser 185762.8281 298139.0938 269368.8125 297334.2813 0 0 0 0 244303.0156 419694.3125 235916.4063 0 164856.6406 316871.375 0 0 355929.0625 487630.0313 217008.6719 0
Ile/Ala 0 0 0 0 0 0 0 0 0 1353407.875 0 0 0 1125952.5 0 0 2530990 1858405.375 1794522.5 1592835.375
2-Methylbenzyl alcohol 8110005 12100000 11500000 10500000 10200000 15300000 7966375 11700000 15200000 8490317 8670519 9270387 10200000 10500000 7442054.5 12400000 12600000 8472105 11300000 20400000
Methoxamine 373630.3438 372723.25 372638.6875 483513.1563 517820.0938 409525.9063 522264.0938 366561.1875 395398.5625 413955.4688 499266.7813 496460.375 392826.125 448144.8125 427155.3125 525750.5 381934 359074.0938 638433.625 502886.25
4-Methylbenzyl alcohol 13800000 12100000 19300000 15800000 14700000 15300000 19800000 15000000 15200000 17000000 16300000 18200000 14900000 17600000 15900000 16100000 16100000 13100000 15400000 10600000
Epsilon-caprolactam 8316036.5 1813895.375 2193203 2319546 1230684.875 1945950.75 2369932 2344889 1667078.75 1855935.5 2183805 2597162 1528510.5 4399943 2054539.75 2122230.5 1711799.625 1327548 2610083.75 1593407.75
"cis-1,2-Dihydro-3-ethylcatechol" 1989943 1633631 2058218 1965705 1850614 1737149.375 1893553.625 2195252.75 1591338.125 2189451.25 1723997.625 2618595.75 1751243.375 1903417.375 2172472.75 2186048.75 1994644.25 1589897.875 2192246.25 1802620.75
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Retention time Mass KEGGid HMDBID Lmid InchiKEY
C25 5.913728875 424.1150689 0 0 0 0
N-Undecanoylglycine 5.402020947 243.1834351 0 HMDB13286_HMDB0013286 0 HEUQYIQQCNOXOG-UHFFFAOYSA-N
9'-Carboxy-alpha-chromanol 3.33933811 390.2773052 0 HMDB12866_HMDB0012866 0 CUGVBZDXUTZXJO-GCIQOJCMSA-N
octyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside 9.937060005 333.2151471 0 0 0 JXLKQDFJNOXCNT-UHFFFAOYSA-N
3-Isopropylcatechol 5.372835257 152.0837325 C01014 0 0 XLZHGKDRKSKCAU-UHFFFAOYSA-N
Dehydrovomifoliol 3.986659067 222.1255252 C02533_C04223 HMDB0036819 LMPR0103050009 JJRYPZMXNLLZFH-AATRIKPKSA-N
N-acetyl-demethylphophinothricin 13.89914388 208.0614632 0 0 0 LCUXJCWDRPBSJS-UHFFFAOYSA-N
Isopropylbenzene 4.134003812 120.0938835 C14396 HMDB0034029 0 RWGFKTVRMDUZSP-UHFFFAOYSA-N
"2-Methyl-6-oxohepta-2,4-dienal" 4.136041892 140.083697 0 0 0 FDZCRHSDRBSPBW-HJIKTHEYSA-N
Cuauhtemone 3.912580022 252.1724984 C09645 0 0 JYWBCQDZTOFWOI-TUVASFSCSA-N
Muramic acid 14.57767453 251.1004331 C06470 HMDB03254_HMDB0003254 0 MSFSPUZXLOGKHJ-LEISLEKSSA-N
Thymyl acetate 4.016045248 192.1152125 C09909 0 0 WFMIUXMJJBBOGJ-UHFFFAOYSA-N
N-hydroxy-L-dihomomethionine 10.58425953 193.0772461 0 0 0 UCJWADAPVIQJLU-LURJTMIESA-M
4-(Trimethylammonio)but-2-enoate 10.41471264 143.0946126 C04114 0 0 GUYHPGUANSLONG-SNAWJCMRSA-O
N-alpha-acetyl lysine methyl ester 12.31929076 202.1319141 0 0 0 HHOLXTXLQMKUGJ-UHFFFAOYSA-N
Tenuazonic acid 5.942397112 197.1052406 C08511 HMDB0036074 0 CEIZFXOZIQNICU-UHFFFAOYSA-N
epsilon-aminocaproamide 18.93523233 130.11062 0 0 0 ZLHYDRXTDZFRDZ-UHFFFAOYSA-N
O-Methylarmepavine 10.66926605 327.1831132 0 HMDB0030355 0 LZJWNVLTWYMMDJ-UHFFFAOYSA-N
phenyl sulfoxide 14.65269405 202.0454146 0 0 0 JJHHIJFTHRNPIK-UHFFFAOYSA-N
"Cyclohexane-1,3-dione" 5.845111433 112.0523965 C01066 0 0 HJSLFCCWAKVHIW-UHFFFAOYSA-N
Isopetasoside 3.906121892 396.2151796 0 HMDB0029622 0 AVZCSGMWWXMJEA-UHFFFAOYSA-N
DL-2-Aminooctanoic acid 12.96371858 159.1260125 0 HMDB0000991_HMDB00991 LMFA01100056 AKVBCGQVQXPRLD-UHFFFAOYSA-N
3-tert-Butyl-5-methylcatechol 4.09737429 180.1150995 C03929 0 0 YKYXORJDSTUCTN-UHFFFAOYSA-N
Selenium Sulfide 14.79666606 111.8883809 0 HMDB0015106 0 VIDTVPHHDGRGAF-UHFFFAOYSA-N
5'-methylthioformycin 7.527325558 297.0895587 0 0 0 MKHSXTZLSSHHQZ-UHFFFAOYSA-N
Convicine 18.86242522 305.0863566 C08430 0 0 JJWYIMQKLTVAGZ-SYCVNHKBSA-N
trichotriol 4.016081448 286.1782301 0 0 0 RVVHFCQZGLCNHT-WPGIIJABSA-N
Isonicotineamide 13.80916908 122.0479996 C02421 0 0 VFQXVTODMYMSMJ-UHFFFAOYSA-N
Ovalicin 3.9727738 296.1623349 C09674 HMDB0038120 0 NESRXFGQJARQNM-UHFFFAOYSA-N
Rugosal 3.985303802 266.1521598 C09717 0 0 NTVXLOKDTRVPSZ-FQKPHLNHSA-N
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 4.151773798 214.1205906 0 HMDB0030984 0 ZHNHBUOFMLNZNN-UHFFFAOYSA-N
Fenugreekine 13.76735331 663.10962 0 HMDB0039421 0 LFERELMXERXKKQ-KMXXXSRASA-N
"2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}acetic acid" 12.86109175 255.0742251 0 HMDB0131458 0 YOCUZTRAFVYAPT-UHFFFAOYSA-N
CHAPS 8.216996648 614.3963502 C11321 0 0 UMCMPZBLKLEWAF-VOVXMVHRSA-N
olivetol 5.767001923 180.1151055 0 0 LMPK15030008 IRMPFYJSHJGOPE-UHFFFAOYSA-N
"3,5-Dimethoxytoluene" 5.87627905 152.0837285 0 HMDB0059853 0 RIZBLVRXRWHLFA-UHFFFAOYSA-N
Cyclohex-2-enone 4.179563323 96.05751379 C02395 0 0 FWFSEYBSWVRWGL-UHFFFAOYSA-N
4-Hexyloxyphenol 4.141624298 194.1308254 C14305 0 0 XIIIHRLCKLSYNH-UHFFFAOYSA-N
benzalkonium 7.559388093 303.2927199 0 0 0 CYDRXTMLKJDRQH-UHFFFAOYSA-N
"3,4-Methyleneazelaic acid" 5.882950963 212.1046063 0 HMDB0059744 0 DHNSTMIMQCKEPC-UHFFFAOYSA-N
hydroxyisovaleroyl carnitine 5.434346648 261.1577099 0 HMDB0062555 LMFA07070073 DHRNMNHPSWBJEN-UHFFFAOYSA-N
Alpha-dihydroartemisinin 4.013858098 284.1625085 0 HMDB0060593 0 BJDCWCLMFKKGEE-KXTPALSWSA-N
triethylene glycol 7.47133715 150.0892158 0 0 0 ZIBGPFATKBEMQZ-UHFFFAOYSA-N
formylaminopyrimidine 7.534447802 166.0854947 0 0 0 PVWNFAGYFUUDRC-UHFFFAOYSA-N
Sulfinpyrazone sulfide 16.23467953 388.1248602 0 HMDB0060943 0 PLGXGMUJUXKCDD-UHFFFAOYSA-N
Picolinamide 7.541363307 122.047979 C01950 0 0 IBBMAWULFFBRKK-UHFFFAOYSA-N
diuron 16.06384583 249.0438134 0 0 0 XMTQQYYKAHVGBJ-UHFFFAOYSA-N
"xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole" 10.6525472 98.08455735 0 HMDB0037787 0 DIHAURBCYGTGCV-UHFFFAOYSA-N
Gallicynoic acid A 3.95691 254.1518657 0 0 LMFA01050575 WSAOFJBMEVAKDJ-YVMONPNESA-N
8-oxogeranial 5.909953337 166.0994444 C17622 0 0 GRHWFPUCRVCMRY-UHFFFAOYSA-N
3-Indoleacetaldoxime 7.517701162 174.0794075 C02937 0 0 ZLIGRGHTISHYNH-WUXMJOGZSA-N
Homoarecoline 6.054984277 169.1103577 0 HMDB0038321 0 UNARQANIGOBIHM-UHFFFAOYSA-N
mupirocin H 4.005982383 272.1621415 0 0 0 AKVNYEYIRKXNJP-JZTXUPKOSA-N
2-Piperidinone 6.258263362 99.06838613 0 HMDB11749_HMDB0011749 0 XUWHAWMETYGRKB-UHFFFAOYSA-N
pyridine-3-aldoxime 6.489014268 122.0479879 0 0 0 YBKOPFQCLSPTPV-UHFFFAOYSA-N
1-Octen-3-yl glucoside 4.226027637 290.173069 0 HMDB0032959 0 MPSRBJBPHXIOFN-UHFFFAOYSA-N
Methylisoeugenol 5.752008595 178.0994494 C10478 HMDB0041553 0 NNWHUJCUHAELCL-PLNGDYQASA-N
"1,2-Dihydroxymint lactone" 5.911550047 198.0892968 C09853 0 0 DIOYTQUSBRSEBD-KHQFGBGNSA-N
N-(1-Deoxy-1-fructosyl)leucine 9.788944973 293.1473758 0 HMDB0037840 0 KGTRBDVOUPALMB-PPNLDZOPSA-N
"14-hydroxy-10,13-dioxoheptadec-7-enoic acid" 3.931796185 312.1938043 0 0 LMFA01050450 QGFDIKLPPWSQIY-ALCCZGGFSA-N
Quinaldic acid 7.506043362 173.0477324 C06325 HMDB0000842_HMDB00842 0 LOAUVZALPPNFOQ-UHFFFAOYSA-N
5-Methoxytryptophol 5.90354809 191.0948027 0 HMDB0001896_HMDB01896 0 QLWKTGDEPLRFAT-UHFFFAOYSA-N
"N-Acetyl-2,3-dihydro-1H-pyrrole" 6.286030012 111.068386 0 HMDB0031163 0 CMFWLOPIOWBYCM-UHFFFAOYSA-N
"3,4,5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid" 10.2326011 294.0587354 0 HMDB0130026 0 NDPWWRLMAKENDI-UHFFFAOYSA-N
3-Aminodihydro-2(3H)-furanone 14.82655102 101.0476677 C02926 HMDB0029387 0 QJPWUUJVYOJNMH-UHFFFAOYSA-N
2-nitro-1-propanol 11.05178884 105.0426226 0 0 0 PCNWBUOSTLGPMI-UHFFFAOYSA-N
3-Methyleneoxindole 7.528862813 145.052731 C02796 0 0 IGXUUWYVUGBMFT-UHFFFAOYSA-N
Thienodihydropyridinium 17.5744835 260.0300729 0 HMDB0013924 0 RLTCLQFOWWSHJX-UHFFFAOYSA-N
N-hydroxyvaline 8.575309593 133.0738839 0 0 0 PXEKBQAJOBYINU-UHFFFAOYSA-N
Umbelliferone 6.220507653 162.0316849 C09315 HMDB0029865 0 ORHBXUUXSCNDEV-UHFFFAOYSA-N
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 3.769359037 248.198814 0 HMDB0032181 0 PXWCUJRVSZCPHE-UHFFFAOYSA-N
"Ne,Ne dimethyllysine" 20.76902785 174.1369731 C05545 _C05545 HMDB13287_HMDB0013287 0 XXEWFEBMSGLYBY-UHFFFAOYSA-N
2-amino-2-deoxy-D-mannitol 9.20068868 181.0951219 0 0 0 FQORWEQXRQVPBZ-KVTDHHQDSA-O
1(2H)-Phthalazinone 7.527011472 146.0480009 C14473 0 0 IJAPPYDYQCXOEF-UHFFFAOYSA-N
Glycerol tripropanoate 6.002207148 277.1527309 0 HMDB0032857 0 YZWRNSARCRTXDS-UHFFFAOYSA-N
Mesitylene 5.89532158 120.0938696 C14508 HMDB0041924 0 AUHZEENZYGFFBQ-UHFFFAOYSA-N
Proline betaine 6.283076202 143.0946628 C10172 HMDB0004827_HMDB04827 0 CMUNUTVVOOHQPW-LURJTMIESA-N
Triethanolamine 8.903564337 149.1052122 C06771 HMDB0032538 0 GSEJCLTVZPLZKY-UHFFFAOYSA-N
p-aminobenzoyl glutamate 14.89028324 266.0901201 0 0 0 GADGMZDHLQLZRI-UHFFFAOYSA-N
Isovalerylalanine 5.907690953 173.1052447 0 HMDB00747_HMDB0000747 0 OJPSNARFDYTAEN-LURJTMIESA-N
N-hydroxyisoleucine 12.22241757 147.0895451 0 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-N
Ethyl beta-D-glucopyranoside 8.0408962 208.0947831 0 HMDB0029968 0 WYUFTYLVLQZQNH-UHFFFAOYSA-N
"19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one" 28.03536668 350.2431917 0 0 0 MRWIAFJLUOHGPO-IWQZZHSRSA-N
indole-3-acetonitrile oxide 6.34887614 172.0637352 0 0 0 WOXXCJPORJLDNR-UHFFFAOYSA-N
Succinyladenosine 14.67144335 383.1075949 0 HMDB00912_HMDB0000912 0 VKGZCEJTCKHMRL-VWJPMABRSA-N
Targinine 22.01086113 188.1274421 C03884 HMDB0029416 0 NTNWOCRCBQPEKQ-YFKPBYRVSA-N
pentaethylene glycol 6.276398562 255.1682878 0 0 0 JLFNLZLINWHATN-UHFFFAOYSA-N
psicoselysine 20.5391143 308.1584887 0 0 0 BFSYFTQDGRDJNV-UHFFFAOYSA-N
alpha-NADP+ 16.64715051 743.0766663 0 0 0 XJLXINKUBYWONI-OPDHFMQKSA-K
CTAB 7.559999475 283.3242117 C11275 0 0 RLGQACBPNDBWTB-UHFFFAOYSA-N
Arg-OEt 20.85209438 202.1431825 C01404 0 0 AKGWUHIOEVNNPC-LURJTMIESA-N
N-(3-acetamidopropyl)pyrrolidin-2-one 20.4099089 184.1213423 0 HMDB0061384 0 OAUYENAPBFTAQT-UHFFFAOYSA-N
quinoline-4-carboxylate 6.3658117 173.0477307 C06414 0 0 VQMSRUREDGBWKT-UHFFFAOYSA-N
Tetraethylene glycol 6.294481433 194.1155995 0 HMDB0094708 0 UWHCKJMYHZGTIT-UHFFFAOYSA-N
8-Hydroxyadenine 16.96807223 151.0494306 0 HMDB00542_HMDB0000542 0 RGKBRPAAQSHTED-UHFFFAOYSA-N
3-nitro-2-pentanol 7.993459022 133.0738865 0 0 0 CHOTTWGZEKCPHA-UHFFFAOYSA-N
Epsilon-(gamma-Glutamyl)-lysine 14.89544176 275.1484153 0 HMDB0003869_HMDB03869 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N
4-Nitroaniline 7.907427615 138.0429446 C02126 0 0 TYMLOMAKGOJONV-UHFFFAOYSA-N
Bicine 11.27558957 163.0845852 0 HMDB0011727_HMDB11727 0 FSVCELGFZIQNCK-UHFFFAOYSA-N
Hexaethylene glycol 5.888935227 299.1945357 0 HMDB0061822 0 IIRDTKBZINWQAW-UHFFFAOYSA-N
"1,6,8-trimethylallantoate" 23.5436501 218.1015446 0 0 0 GIXBMJJQTAYJBR-UHFFFAOYSA-M
formycin A 13.01213842 269.112422 0 0 0 SIVHFRZJFCASNV-UHFFFAOYSA-N
coptisine 13.62495626 319.0839396 0 0 0 XYHOBCMEDLZUMP-UHFFFAOYSA-N
3-Amino-2-piperidone 10.37726358 114.0793699 0 HMDB0000323_HMDB00323 0 YCCMTCQQDULIFE-UHFFFAOYSA-N
gamma-Glutamylglycine 14.98476447 204.0746782 0 HMDB0011667_HMDB11667 0 ACIJGUBIMXQCMF-BYPYZUCNSA-N
Fructosamine 13.82178454 179.0794264 0 HMDB02030_HMDB0002030 0 IXZISFNWUWKBOM-ARQDHWQXSA-N
platensimycin 15.68964191 441.1781811 0 0 0 CSOMAHTTWTVBFL-OFBLZTNGSA-M
"2,5-Dimethyl-1H-pyrrole" 16.47540292 112.1000375 0 HMDB0032973 0 PAPNRQCYSFBWDI-UHFFFAOYSA-N
dihydroartemisinic acid hydroperoxide 3.9683419 268.167646 0 0 0 WCRHLQJCUOBAKM-UHFFFAOYSA-N
"1,3,5-Trimethoxybenzene" 5.516331962 168.078691 D01792 HMDB0059963 0 LKUDPHPHKOZXCD-UHFFFAOYSA-N
N2-(2-Carboxyethyl)arginine 13.87577132 246.1328448 C06655 0 0 OHWCFZJEIHZWMN-UHFFFAOYSA-N
Thymol 3.98720762 150.1044791 C11383_C09840_C01767_C02485_C02576_C01951_C09884_C09868_C09908_C18025 HMDB04487_HMDB0003647_HMDB0036089_HMDB0035089_HMDB01878_HMDB0036999_HMDB0001878_HMDB0035770_HMDB0035824_HMDB03647_HMDB0061788_HMDB0035761 LMPR0102090009_LMPR0102090017_LMPR0102090010_LMPR0102090029_LMPR0102090020_LMPR0102090023_LMPR0102090056_LMPR0102090007 ULDHMXUKGWMISQ-UHFFFAOYSA-N
15(R)-hydroperoxy-EPE 10.66237473 238.098317 0 HMDB0062295 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N
CAPS 8.956369048 221.1086479 0 0 0 PJWWRFATQTVXHA-UHFFFAOYSA-N
"D,D-diaminopimelate" 22.24416672 190.0954325 C00680 0 0 GMKMEZVLHJARHF-SYDPRGILSA-N
Phosphonoacetaldehyde 14.89089891 123.992411 C03167 0 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N
Histidine trimethylbetaine 11.900509 197.116522 C05575 HMDB0029422 0 GPPYTCRVKHULJH-UHFFFAOYSA-N
Creatine 14.6578781 131.0694475 C00300 HMDB00064_HMDB0000064 0 CVSVTCORWBXHQV-UHFFFAOYSA-N
2-Phenylethanol 4.125282855 122.0731187 C05853 HMDB0033944 0 WRMNZCZEMHIOCP-UHFFFAOYSA-N
N-Hydroxy-L-tyrosine 7.52862782 197.0689305 C03004 HMDB0038750 0 CNIUEVQJABPUIJ-UHFFFAOYSA-N
4-Aminobutyraldehyde 10.6956881 87.06843119 C02903_C00555 HMDB0001080_HMDB01080 0 DZQLQEYLEYWJIB-UHFFFAOYSA-N
Acetylcarnitine 10.56474692 203.1155961 C02571 HMDB00201_HMDB0000201 LMFA07070060_LMFA07070050_LMFA07070049 RDHQFKQIGNGIED-MRVPVSSYSA-N
Imidazoleacetic acid 11.60359165 126.0429674 C02835 HMDB0002024_HMDB02024 0 PRJKNHOMHKJCEJ-UHFFFAOYSA-N
gamma-Aminobutyric acid 15.40903233 103.0633166 C00334 HMDB00112_HMDB0000112 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N
Carnitine 13.02039342 161.1052652 C00318_C00487 HMDB0062496_HMDB0000062_HMDB00062 0 PHIQHXFUZVPYII-UHFFFAOYSA-N
O-Phosphoethanolamine 16.01220334 141.0191613 C00346 HMDB00224_HMDB0000224 0 SUHOOTKUPISOBE-UHFFFAOYSA-N
"N6,N6,N6-Trimethyl-L-lysine" 21.04654988 188.1526476 C03793 HMDB01325_HMDB0001325 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N
gamma-Glutamylcysteine 14.33038493 250.0621762 C00669 HMDB0001049_HMDB01049 0 RITKHVBHSGLULN-WHFBIAKZSA-N
5-Aminolevulinic acid 14.48143247 131.0583398 C00430 HMDB01149_HMDB0001149 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Pantothenic acid 8.830674472 219.110815 C00864 HMDB00210_HMDB0000210 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N
"Lysine 1,6-lactam" 12.03551906 128.0949504 C05328_C02837 0 0 BOWUOGIPSRVRSJ-YFKPBYRVSA-N
Isoleucine 11.09840617 131.0946286 C00407 HMDB0000172_HMDB00172_HMDB0033923 LMFA01100047 AGPKZVBTJJNPAG-UHFFFAOYSA-N
Adenosylhomocysteine 13.14050944 384.1218222 C00021 HMDB00939_HMDB0000939 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N
N(6)-Methyllysine 21.70268267 160.1212267 C02728 HMDB02038_HMDB0002038 0 PQNASZJZHFPQLE-LURJTMIESA-N
Phenylethylamine 6.287587628 121.0891349 C05332 HMDB0012275_HMDB12275_HMDB0060276 0 BHHGXPLMPWCGHP-UHFFFAOYSA-N
Glutamine 15.12532679 146.0691168 C00064_C00819 HMDB0003423_HMDB00641_HMDB03423_HMDB0000641 0 ZDXPYRJPNDTMRX-GSVOUGTGSA-N
Creatinine 9.64887619 113.058894 C00791 HMDB00562_HMDB0000562 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N
Glutamic acid 14.95013726 147.0531252 C00217_C00025_C00302 HMDB0060475_HMDB0000148_HMDB00148_HMDB03339_HMDB0003339 0 WHUUTDBJXJRKMK-VKHMYHEASA-N
N4-Acetylaminobutanal 7.538757135 129.0789662 C05936 HMDB04226_HMDB0004226 0 DDSLGZOYEPKPSJ-UHFFFAOYSA-N
5-Amino-3-oxohexanoate 7.572826698 145.0738821 C03656 HMDB12131_HMDB0012131 LMFA01060173 FAASBXNEOGMQHS-BYPYZUCNSA-N
Ectoine 12.73989339 142.0742694 C06231 0 0 WQXNXVUDBPYKBA-UHFFFAOYSA-N
Ornithine 21.55948568 132.0899035 C00077_C01602_C00515 HMDB03374_HMDB00214_HMDB0003374_HMDB0000214 LMFA01100057 AHLPHDHHMVZTML-SCSAIBSYSA-N
1H-Indole-3-acetamide 6.266162193 174.0794303 C02693 HMDB0029739 0 ZOAMBXDOGPRZLP-UHFFFAOYSA-N
N6-Acetyl-N6-hydroxy-L-lysine 17.7937528 204.1111562 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N
N6-Acetyl-L-lysine 12.36461996 188.1160324 C02727 HMDB0000206_HMDB00206 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N
Citrulline 15.95209659 175.0958139 C00327 HMDB00904_HMDB0000904 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N
Lysopine 16.93931112 218.126618 C04020 HMDB0033675 0 ZZYYVZYAZCMNPG-UHFFFAOYSA-N
Threonine 14.59448812 119.0582628 C00188_C00820 HMDB0000167_HMDB00167 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N
CMP-2-aminoethylphosphonate 15.19655657 430.0655051 C05673 HMDB0060067 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N
Oxidized glutathione 17.38477797 612.1519792 C00127 HMDB03337_HMDB0003337 0 YPZRWBKMTBYPTK-UHFFFAOYSA-N
Alanine 14.86394714 89.04771296 C00041_C00133 HMDB00161_HMDB01310_HMDB0001310_HMDB0000161_HMDB0062251 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N
Asparagine 15.47273173 132.05349 C00152_C01905 HMDB0033780_HMDB00168_HMDB0000168 0 DCXYFEDJOCDNAF-UWTATZPHSA-N
Urocanic acid 11.24723194 138.04295 C00785 HMDB0000301_HMDB00301_HMDB0062562 0 LOIYMIARKYCTBW-OWOJBTEDSA-N
Proline 12.72676522 115.0633282 C00148_C00763 HMDB0003411_HMDB03411_HMDB0000162_HMDB00162 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N
Phenylalanine 9.978168843 165.0789573 C00079_C02265 HMDB0000159_HMDB00159 0 COLNVLDHVKWLRT-QMMMGPOBSA-N
Methionine 11.44352115 149.0511015 C00073_C01733 HMDB0000696_HMDB0033951_HMDB00696 0 FFEARJCKVFRZRR-UHFFFAOYSA-N
2-Oxoarginine 14.30286947 173.080073 C03771 HMDB0004225_HMDB04225 0 ARBHXJXXVVHMET-UHFFFAOYSA-N
Histidine 14.6603847 155.0695309 C06419_C00135 HMDB00177_HMDB0000177 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N
Arginine 23.52219517 174.1117823 C00792_C00062 HMDB00517_HMDB03416_HMDB0062762_HMDB0000517_HMDB0003416 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N
1-Pyrroline-5-carboxylic acid 9.79598909 113.0476582 C04322_C03912 HMDB01301_HMDB0001301 0 DWAKNKKXGALPNW-UHFFFAOYSA-N
Lysine 22.24058558 146.1055359 C00739_C00047 HMDB0062809_HMDB0000182_HMDB00182_HMDB0142894_HMDB0003405_HMDB03405 0 KDXKERNSBIXSRK-YFKPBYRVSA-N
Pipecolic acid 12.24864903 129.0789903 C00408 HMDB0000716_HMDB00716_HMDB05960_HMDB0005960_HMDB0062767_HMDB0000070 0 HXEACLLIILLPRG-UHFFFAOYSA-N
2-Oxo-4-hydroxy-5-aminovalerate 9.62130001 147.0531651 C05941 0 0 ICMJZHFYQVZYQN-GSVOUGTGSA-N
b-aminoisobutyric acid 13.70681427 103.0633103 C05145_C01205_C03284 HMDB02166_HMDB03911_HMDB0002299_HMDB0002166_HMDB0003911_HMDB02299 LMFA01100050_LMFA01100054_LMFA01100049 QCHPKSFMDHPSNR-GSVOUGTGSA-N
Valine 12.31021569 117.0789858 C00183_C16436_C06417 HMDB0000883_HMDB00883 LMFA01100046 KZSNJWFQEVHDMF-BYPYZUCNSA-N
Leucine 10.70512995 131.0946244 C16439_C00123_C01570 HMDB0013773_HMDB0000687_HMDB00687_HMDB0062203 LMFA01100048 ROHFNLRQFUQHCH-RXMQYKEDSA-N
Serine 16.03149231 105.0426057 C00740_C00065_C00716 HMDB0000187_HMDB0003406_HMDB0062263_HMDB00187_HMDB03406 LMFA01100045 MTCFGRXMJLQNBG-UHFFFAOYSA-N
Thiamine pyrophosphate 14.15701111 424.0372605 C00068 HMDB01372_HMDB0001372_HMDB0062636 0 AYEKOFBPNLCAJY-UHFFFAOYSA-N
Hydrogen phosphate 14.88518887 97.97686038 C00009 HMDB02142_HMDB0002142_HMDB02105_HMDB0001429_HMDB0000973_HMDB0002105 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N
PC(40:5) 3.239980012 835.6088915 C00157 HMDB0008630_HMDB08344_HMDB08055_HMDB08472_HMDB0008250_HMDB08375_HMDB08504_HMDB08218_HMDB0008472_HMDB08599_HMDB08313_HMDB0008661_HMDB0008312_HMDB08629_HMDB08312_HMDB08120_HMDB0008281_HMDB08694_HMDB08185_HMDB0008087_HMDB08281_HMDB0008185_HMDB08439_HMDB0008439_HMDB08343_HMDB0008218_HMDB08407_HMDB0008056_HMDB08568_HMDB08661_HMDB0008504_HMDB08600_HMDB0008375_HMDB08630_HMDB08087_HMDB08056_HMDB0008407_HMDB0008343_HMDB0008629_HMDB0008600_HMDB0008599_HMDB0008694_HMDB0008120_HMDB0008313_HMDB08250_HMDB0008568_HMDB0008055_HMDB0008344 LMGP01012214_LMGP01012020_LMGP01012231_LMGP01011827_LMGP01012078_LMGP01012049_LMGP01012188_LMGP01010816_LMGP01012160_LMGP01011887_LMGP01011668_LMGP01012183_LMGP01011727_LMGP01011857_LMGP01011697_LMGP01010818_LMGP01012225_LMGP01012204_LMGP01012191_LMGP01011613_LMGP01011800_LMGP01012050_LMGP01011944_LMGP01010911_LMGP01011916 YMTXWKKZUPUPPG-KCLVDFFQSA-N
PC(38:6) 3.281467785 805.5624022 C00157 HMDB0008148_HMDB08339_HMDB0008693_HMDB0008211_HMDB0008212_HMDB08725_HMDB0008022_HMDB08371_HMDB08148_HMDB0008403_HMDB0008370_HMDB08693_HMDB0008498_HMDB0008147_HMDB08370_HMDB0008725_HMDB08083_HMDB08024_HMDB08179_HMDB08434_HMDB0007991_HMDB0008467_HMDB08498_HMDB0008499_HMDB0008404_HMDB08467_HMDB08403_HMDB0008179_HMDB08212_HMDB08499_HMDB0008083_HMDB08211_HMDB0008660_HMDB08178_HMDB08147_HMDB0008339_HMDB0008371_HMDB0008243_HMDB08660_HMDB08022_HMDB0008024_HMDB08404_HMDB08116_HMDB0008178_HMDB08243_HMDB0008116_HMDB07991_HMDB0008434 LMGP01011909_LMGP01012171_LMGP01010908_LMGP01010943_LMGP01011116_LMGP01012175_LMGP01012137_LMGP01010650_LMGP01011691_LMGP01011880_LMGP01011057_LMGP01011721_LMGP01010907_LMGP01012140_LMGP01011881_LMGP01010652_LMGP01012179_LMGP01011851_LMGP01012212_LMGP01012216_LMGP01010844_LMGP01012201_LMGP01010944_LMGP01010653_LMGP01012141_LMGP01011051_LMGP01011662_LMGP01012200_LMGP01011115 KAAXHFGQTWYDKM-PDYZRCSUSA-N
PC(32:0) 3.391695702 733.5626302 C00157 HMDB00564_HMDB07871_HMDB0007871_HMDB0000564_HMDB0008031 LMGP01010418_LMGP01010489_LMGP01010397_LMGP01010997_LMGP01010444_LMGP01010564_LMGP01010463_LMGP01010739_LMGP01011080_LMGP01010704_LMGP01011062_LMGP01010488_LMGP01011267_LMGP01010537_LMGP01010565_LMGP01010970 MZWGYEJOZNRLQE-KXQOOQHDSA-N
PC(38:5) 3.26223999 807.5786445 C00157 HMDB0007989_HMDB0008210_HMDB08306_HMDB08337_HMDB08692_HMDB0008146_HMDB0007990_HMDB08210_HMDB0008659_HMDB08114_HMDB08146_HMDB08627_HMDB0008433_HMDB08497_HMDB08115_HMDB08432_HMDB08050_HMDB0008337_HMDB0008081_HMDB08242_HMDB08177_HMDB0008114_HMDB08369_HMDB08466_HMDB0008115_HMDB0008021_HMDB0008139_HMDB08082_HMDB08021_HMDB0008050_HMDB07990_HMDB08338_HMDB08465_HMDB0008369_HMDB08139_HMDB08659_HMDB0008692_HMDB0008242_HMDB08081_HMDB0008306_HMDB08433_HMDB0008432_HMDB0008466_HMDB0008465_HMDB0008338_HMDB0008177_HMDB07989_HMDB0008082_HMDB0008497_HMDB08402_HMDB0008627_HMDB0008402 LMGP01012199_LMGP01012170_LMGP01011937_LMGP01011850_LMGP01010807_LMGP01010647_LMGP01011633_LMGP01011849_LMGP01010648_LMGP01011661_LMGP01011690_LMGP01011908_LMGP01010645_LMGP01012208_LMGP01010906_LMGP01011821_LMGP01012073_LMGP01010905_LMGP01010805_LMGP01011497_LMGP01012157_LMGP01011720_LMGP01012156_LMGP01011879_LMGP01012211_LMGP01012165 JEEMMQUVRFTVSG-AZITXYQXSA-N
PC(36:3) 4.141000018 783.5776449 C00157 HMDB0008591_HMDB08168_HMDB0008397_HMDB0007921_HMDB0008364_HMDB08201_HMDB08136_HMDB08137_HMDB0008072_HMDB08041_HMDB0008105_HMDB0008012_HMDB08332_HMDB0008137_HMDB08364_HMDB07980_HMDB0008201_HMDB07981_HMDB0008040_HMDB08072_HMDB0008041_HMDB08012_HMDB0007981_HMDB0007980_HMDB0008168_HMDB08040_HMDB0008136_HMDB07921_HMDB08591_HMDB0008332_HMDB08105_HMDB08397 LMGP01010896_LMGP01012038_LMGP01011624_LMGP01010624_LMGP01011568_LMGP01010627_LMGP01011872_LMGP01011682_LMGP01012194_LMGP01011589_LMGP01011490_LMGP01012168_LMGP01011842_LMGP01010622_LMGP01010771_LMGP01011406_LMGP01011651_LMGP01010770_LMGP01010893_LMGP01010628_LMGP01011766_LMGP01011588_LMGP01010895_LMGP01012149 QAVRIJZWHPNXBW-BHLPDSGJSA-N
PE(35:0) 4.523670553 733.5626066 C00350 HMDB0008899_HMDB0009219_HMDB08899_HMDB09219 LMGP02010178_LMGP02010625_LMGP02010418_LMGP02010173_LMGP02011164_LMGP02010463_LMGP02011168_LMGP02011212_LMGP02010171_LMGP02010825_LMGP02010357_LMGP02010401 OUNAKUJUDICZMA-KXQOOQHDSA-N
PC(36:2) 4.71240917 785.5937415 C00157 HMDB07888_HMDB00593_HMDB08011_HMDB0008135_HMDB08135_HMDB0007888_HMDB08559_HMDB0007920_HMDB0008331_HMDB0008103_HMDB0062690_HMDB0008299_HMDB07979_HMDB0008039_HMDB08070_HMDB0008071_HMDB0000593_HMDB08071_HMDB08039_HMDB0008011_HMDB0008559_HMDB0007979_HMDB08590_HMDB08299_HMDB0008590_HMDB0008070_HMDB08331_HMDB07920_HMDB08103 LMGP01012219_LMGP01010841_LMGP01010862_LMGP01010876_LMGP01012133_LMGP01010935_LMGP01010871_LMGP01010966_LMGP01011812_LMGP01011737_LMGP01010837_LMGP01010860_LMGP01011567_LMGP01010855_LMGP01011841_LMGP01010865_LMGP01010765_LMGP01010868_LMGP01010766_LMGP01010768_LMGP01012037_LMGP01011538_LMGP01010873_LMGP01010853_LMGP01011405_LMGP01010866_LMGP01012007_LMGP01011377_LMGP01012148_LMGP01010858_LMGP01010857_LMGP01011489_LMGP01010836_LMGP01011469_LMGP01012163_LMGP01010851_LMGP01010892_LMGP01011765_LMGP01010849_LMGP01010890_LMGP01010764 DZPKSVTWWIZUMS-FPUNCOTOSA-N
PC(40:6) 3.242524998 833.5942867 C00157 HMDB0008409_HMDB08727_HMDB0008251_HMDB0008663_HMDB0008440_HMDB0008121_HMDB08631_HMDB08473_HMDB08376_HMDB08601_HMDB0008376_HMDB0008057_HMDB08408_HMDB0008473_HMDB08088_HMDB08122_HMDB08377_HMDB08440_HMDB0008153_HMDB08314_HMDB0008696_HMDB0008088_HMDB08696_HMDB0008631_HMDB08346_HMDB08251_HMDB0008377_HMDB08057_HMDB0008601_HMDB08153_HMDB0008662_HMDB0008089_HMDB0008408_HMDB0008505_HMDB08345_HMDB08505_HMDB0008345_HMDB08695_HMDB0008695_HMDB0008122_HMDB08409_HMDB08662_HMDB0008346_HMDB08663_HMDB08121_HMDB0008314_HMDB0008727_HMDB08089 LMGP01011728_LMGP01010846_LMGP01011888_LMGP01012051_LMGP01011858_LMGP01011828_LMGP01010822_LMGP01012079_LMGP01011917_LMGP01012107_LMGP01010821_LMGP01011639_LMGP01011945_LMGP01010912_LMGP01010823 TYRTWVKQVGNGSZ-RGBTVBCDSA-N
PC(34:1) 3.311371897 759.5778998 C13875_C00157 HMDB0008263_HMDB08067_HMDB0008067_HMDB07971_HMDB07879_HMDB08035_HMDB0007879_HMDB08263_HMDB08295_HMDB07972_HMDB0007911_HMDB08100_HMDB0008035_HMDB0008003_HMDB0007972_HMDB0007971_HMDB08003_HMDB07911_HMDB0008295_HMDB0008100 LMGP01010581_LMGP01011483_LMGP01011372_LMGP01010744_LMGP01011397_LMGP01010885_LMGP01011419_LMGP01010578_LMGP01010576_LMGP01011529_LMGP01011335_LMGP01011503_LMGP01011448_LMGP01010575_LMGP01011732_LMGP01010884_LMGP01012004_LMGP01012146_LMGP01011760_LMGP01011787_LMGP01011807_LMGP01010579_LMGP01010005 RRVPPYNAZJRZFR-VYOBOKEXSA-N
PC(40:7) 3.243996675 831.5787315 C00157 HMDB08697_HMDB0008411_HMDB08474_HMDB0008729_HMDB0008123_HMDB0008154_HMDB08219_HMDB08506_HMDB08186_HMDB08411_HMDB0008219_HMDB0008186_HMDB08729_HMDB0008474_HMDB0008632_HMDB08378_HMDB08410_HMDB0008347_HMDB0008379_HMDB0008090_HMDB0008664_HMDB08441_HMDB08475_HMDB0008155_HMDB08632_HMDB0008378_HMDB08633_HMDB08664_HMDB0008633_HMDB08154_HMDB08090_HMDB0008441_HMDB0008728_HMDB08728_HMDB0008475_HMDB08379_HMDB0008506_HMDB0008442_HMDB0008410_HMDB0008697_HMDB08442_HMDB08123_HMDB08347_HMDB08155 LMGP01011918_LMGP01011669_LMGP01010847_LMGP01011859_LMGP01012081_LMGP01011946_LMGP01010946_LMGP01011698_LMGP01012080_LMGP01012108_LMGP01010914_LMGP01010913_LMGP01011889 FPEVDFOXMCHLKL-KFDYCXSYSA-N
PC(36:1) 5.534840138 787.6090868 C00157 HMDB08102_HMDB0007978_HMDB0008038_HMDB0008102_HMDB08526_HMDB08298_HMDB0008037_HMDB0008266_HMDB07919_HMDB0007887_HMDB0008010_HMDB07887_HMDB08037_HMDB0008558_HMDB08266_HMDB08069_HMDB0008069_HMDB08010_HMDB0007919_HMDB0008298_HMDB08558_HMDB0008526_HMDB07978_HMDB08038 LMGP01010753_LMGP01011790_LMGP01010888_LMGP01011510_LMGP01011456_LMGP01011404_LMGP01011764_LMGP01011811_LMGP01011736_LMGP01010750_LMGP01011980_LMGP01010756_LMGP01011957_LMGP01010759_LMGP01011468_LMGP01010758_LMGP01012006_LMGP01010751_LMGP01010840_LMGP01011537_LMGP01011376_LMGP01012129_LMGP01011037_LMGP01010754_LMGP01010761_LMGP01012218_LMGP01010618_LMGP01011488 LOVKBDFNFACEND-HSEDGGQWSA-N
PC(31:1) 4.609122582 717.53058 C00157 HMDB08000_HMDB0008000_HMDB07936_HMDB0007936 LMGP01011596_LMGP01010535_LMGP01011756_LMGP01011437_LMGP01011464_LMGP01011347_LMGP01011477_LMGP01010008_LMGP01011523_LMGP01011367_LMGP01011386_LMGP01010002_LMGP01011328_LMGP01010536 JLKJDPHPYLQTAM-PLOGQBHYSA-N
PE(34:1) 3.310092868 717.530501 C13877_C00350 HMDB0009250_HMDB0008927_HMDB08958_HMDB08834_HMDB08866_HMDB08926_HMDB0008834_HMDB08990_HMDB09218_HMDB0009022_HMDB0008866_HMDB0008958_HMDB0008990_HMDB0009055_HMDB09055_HMDB09250_HMDB0009218_HMDB0008926_HMDB09022_HMDB08927 LMGP02010462_LMGP02010524_LMGP02010824_LMGP02010311_LMGP02010797_LMGP02011204_LMGP02010010_LMGP02010099_LMGP02010100_LMGP02010770_LMGP02010009_LMGP02010569_LMGP02010415_LMGP02010440_LMGP02010491_LMGP02010843_LMGP02010544_LMGP02011040_LMGP02010378 BGGKMIPCFKMSNW-IEHWZJNJSA-N
PC(36:4) 4.769183918 781.5614768 C00157 HMDB0007889_HMDB0008106_HMDB0008398_HMDB07982_HMDB08042_HMDB08234_HMDB0008202_HMDB08203_HMDB08073_HMDB07983_HMDB08138_HMDB0008169_HMDB08106_HMDB0008013_HMDB0008462_HMDB0008107_HMDB08074_HMDB08623_HMDB0008365_HMDB0008073_HMDB0008170_HMDB0008014_HMDB08170_HMDB0008429_HMDB08107_HMDB08014_HMDB0008042_HMDB08169_HMDB0008234_HMDB08365_HMDB08202_HMDB0008203_HMDB0007983_HMDB08398_HMDB08429_HMDB07889_HMDB0008623_HMDB0008138_HMDB0007982_HMDB0008074_HMDB08013_HMDB08462 LMGP01011603_LMGP01011873_LMGP01010939_LMGP01012138_LMGP01012178_LMGP01011711_LMGP01011056_LMGP01010007_LMGP01010949_LMGP01011652_LMGP01010629_LMGP01010773_LMGP01010937_LMGP01012136_LMGP01010930_LMGP01012150_LMGP01010774_LMGP01011049_LMGP01012151_LMGP01010897_LMGP01010924_LMGP01012068_LMGP01010955_LMGP01011491_LMGP01010927_LMGP01012195_LMGP01010921_LMGP01011378_LMGP01012174_LMGP01010898 FVQGNFUBHWGFCY-HJOYQDMMSA-N
PC(34:2) 4.936520555 757.5621137 C00157 HMDB08068_HMDB07973_HMDB07912_HMDB0008005_HMDB0008296_HMDB0007880_HMDB0007912_HMDB08133_HMDB0008004_HMDB0008133_HMDB0007973_HMDB08296_HMDB0008328_HMDB0008101_HMDB07880_HMDB08005_HMDB0008068_HMDB08101_HMDB08328_HMDB08004 LMGP01010727_LMGP01010589_LMGP01011449_LMGP01010926_LMGP01010932_LMGP01012147_LMGP01010688_LMGP01010745_LMGP01010590_LMGP01012035_LMGP01010678_LMGP01010587_LMGP01010588_LMGP01011336_LMGP01011559_LMGP01010933_LMGP01011808_LMGP01010689_LMGP01010920_LMGP01011761_LMGP01011504_LMGP01011837_LMGP01010887_LMGP01010592_LMGP01010728_LMGP01011373_LMGP01010586_LMGP01010687_LMGP01010591_LMGP01010594_LMGP01011398_LMGP01010585 FMLFVZOURBVUJL-LYJZGNKWSA-N
PC(32:1) 3.391217822 731.5466835 C00157 HMDB08064_HMDB07904_HMDB07873_HMDB0008097_HMDB0008001_HMDB08032_HMDB0007904_HMDB08001_HMDB07969_HMDB0008032_HMDB08097_HMDB07872_HMDB0007873_HMDB0007872_HMDB0008064_HMDB0007969 LMGP01011329_LMGP01010490_LMGP01011389_LMGP01011352_LMGP01011525_LMGP01010883_LMGP01010567_LMGP01010493_LMGP01011413_LMGP01011439_LMGP01010492_LMGP01011500_LMGP01010566_LMGP01011479_LMGP01011582_LMGP01011757_LMGP01012145_LMGP01010882_LMGP01011805 BUFPMOFUFXIVNG-YWTUKGCKSA-N
Alpha-Ketooctanoic acid 4.066363873 158.0943358 0 HMDB0013211_HMDB13211 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N
tridecadienoic acid 3.941085707 227.1885059 0 0 LMFA01030245_LMFA01030244 PTYZGNZCLHAQEB-BNFZFUHLSA-N
TG(56:6) 6.192163447 923.7956241 C00422 HMDB0048063_HMDB0042651_HMDB0044453_HMDB0049152_HMDB0044566_HMDB0053739_HMDB0044322_HMDB0048877_HMDB0048868_HMDB0044268_HMDB0049598_HMDB0047831_HMDB0048283_HMDB0052432_HMDB0044161_HMDB0052901_HMDB0053268_HMDB0050316_HMDB0052651_HMDB0044519_HMDB0049292_HMDB0042854_HMDB0044934_HMDB0045905_HMDB0042708_HMDB0048211_HMDB0045912_HMDB0044908_HMDB0048777_HMDB0044544_HMDB0044328_HMDB0051034_HMDB0052908_HMDB0046052_HMDB0045402_HMDB0045501_HMDB0052986_HMDB0051533_HMDB0049277_HMDB0042686_HMDB0054013_HMDB0045887_HMDB0050741_HMDB0048818_HMDB0048519_HMDB0052534_HMDB0053677_HMDB0044376_HMDB0044106_HMDB0046087_HMDB0048493_HMDB0048931_HMDB0049330_HMDB0048646_HMDB0050466_HMDB0049132_HMDB0052445_HMDB0042413_HMDB0047836_HMDB0049436_HMDB0052961_HMDB0049753_HMDB0048834_HMDB0050927_HMDB0049390_HMDB0050311_HMDB0055176_HMDB0046182_HMDB0050597_HMDB0049563_HMDB0005443_HMDB0045355_HMDB0053694_HMDB0048672_HMDB0049127_HMDB0054424_HMDB0054365_HMDB0053387_HMDB0053310_HMDB0050201_HMDB0050590_HMDB0050905_HMDB0048624_HMDB0045682_HMDB0044903_HMDB0044349_HMDB0044593_HMDB0052451_HMDB0044134_HMDB0042418_HMDB0050054_HMDB05412_HMDB0052549_HMDB0049396_HMDB0048035_HMDB0046157_HMDB0048151_HMDB0050353_HMDB0048167_HMDB0052972_HMDB0049416_HMDB0045377_HMDB0048686_HMDB0053292_HMDB0052562_HMDB0051539_HMDB0049298_HMDB0045330_HMDB0050066_HMDB0045193_HMDB0049916_HMDB0053369_HMDB0044592_HMDB0043939_HMDB0053400_HMDB0050081_HMDB0050047_HMDB0046094_HMDB0044961_HMDB0050460_HMDB0044452_HMDB0042905_HMDB0047858_HMDB0052569_HMDB0010454_HMDB0051555_HMDB0047991_HMDB0049946_HMDB0046908_HMDB0045707_HMDB0050003_HMDB0050608_HMDB0045005_HMDB0052623_HMDB0049597_HMDB0042477_HMDB0049252_HMDB0048305_HMDB0005412_HMDB0048041_HMDB0042732_HMDB0049443_HMDB0052465_HMDB0049318_HMDB0045677_HMDB0049456_HMDB10485_HMDB0048498_HMDB0042209_HMDB0050484_HMDB0050009_HMDB0049271_HMDB0046112_HMDB0049777_HMDB0048189_HMDB0050182_HMDB05456_HMDB0044343_HMDB0050443_HMDB0049872_HMDB0044175_HMDB0005456_HMDB0045115_HMDB0045148_HMDB0050028_HMDB0010491_HMDB0044614_HMDB0042831_HMDB0051018_HMDB0054346_HMDB0049471_HMDB0045304_HMDB0052889_HMDB0046452_HMDB0051421_HMDB0045095_HMDB0050168_HMDB0049472_HMDB0048195_HMDB0045174_HMDB10491_HMDB0050503_HMDB0042592_HMDB0048791_HMDB0045267_HMDB0045012_HMDB0051003_HMDB0044747_HMDB0045376_HMDB0048966_HMDB0010485_HMDB05443_HMDB0045167_HMDB0045109_HMDB0048013_HMDB0049578_HMDB0050934_HMDB0049935_HMDB0048876_HMDB10454_HMDB0044181_HMDB0051052_HMDB0048797_HMDB0049896_HMDB0044129_HMDB0053298_HMDB0042680_HMDB0052039_HMDB0044101_HMDB0049890_HMDB0048861_HMDB0044411_HMDB0048946_HMDB0050911_HMDB0042882_HMDB0048715_HMDB0045298_HMDB0044430 LMGL03010745_LMGL03013660_LMGL03010703_LMGL03013049_LMGL03010665_LMGL03010671_LMGL03014936_LMGL03016245_LMGL03016039_LMGL03010663_LMGL03015857_LMGL03013663_LMGL03015749_LMGL03014523_LMGL03010846_LMGL03016227_LMGL03010781_LMGL03010664_LMGL03014898_LMGL03010777_LMGL03010845_LMGL03010767_LMGL03010850_LMGL03015613_LMGL03014928_LMGL03010657_LMGL03010849_LMGL03014531_LMGL03010766_LMGL03014919_LMGL03012687_LMGL03010662_LMGL03010669_LMGL03010677_LMGL03010676_LMGL03010678_LMGL03014115_LMGL03015767_LMGL03013656_LMGL03014538_LMGL03010784_LMGL03010912_LMGL03015671_LMGL03013104_LMGL03010672_LMGL03010679_LMGL03010683_LMGL03014493_LMGL03015263_LMGL03010844_LMGL03014909_LMGL03016175_LMGL03015957_LMGL03015600_LMGL03010653_LMGL03010853_LMGL03010670_LMGL03016293_LMGL03015250_LMGL03014514_LMGL03016358_LMGL03016104_LMGL03010778_LMGL03014943_LMGL03014504_LMGL03015839_LMGL03016311_LMGL03016117_LMGL03016157_LMGL03010739 FMWBJEAEGFGGAB-LXXIDKMWSA-N
"3,6-Nonadienal" 4.071735732 138.1044569 C16323 HMDB0031152 LMFA06000047 FIDBXHOCOXRPRO-CWWKMNTPSA-N
Prostaglandin G2 3.87754 368.2198499 C05956 HMDB03235_HMDB0003235 LMFA03010009 SGUKUZOVHSFKPH-YNNPMVKQSA-N
Citicoline 15.14784556 488.1081149 C00307 HMDB01413_HMDB0001413 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N
TG(52:2) 6.491252368 875.7951916 C00422 HMDB0044089_HMDB0042574_HMDB0043900_HMDB0044890_HMDB0043540_HMDB0042314_HMDB0044198_HMDB0042401_HMDB0047818_HMDB0045740_HMDB0044943_HMDB0044916_HMDB0047174_HMDB05369_HMDB0048460_HMDB0042515_HMDB0044116_HMDB0049074_HMDB0048418_HMDB0044734_HMDB0045714_HMDB0010438_HMDB0042488_HMDB0042459_HMDB0043008_HMDB10437_HMDB0042196_HMDB10438_HMDB0010425_HMDB0044250_HMDB10425_HMDB0049702_HMDB0043847_HMDB0047840_HMDB0044036_HMDB0045665_HMDB0046458_HMDB0048501_HMDB0005423_HMDB0042372_HMDB0005382_HMDB0044305_HMDB0044143_HMDB0042285_HMDB0049741_HMDB0047797_HMDB0045689_HMDB0042663_HMDB0005431_HMDB0044682_HMDB05431_HMDB0046434_HMDB05378_HMDB0044891_HMDB0042168_HMDB0044969_HMDB0045664_HMDB0047776_HMDB0047862_HMDB0005378_HMDB0047819_HMDB0047731_HMDB0042342_HMDB05423_HMDB0045488_HMDB0042141_HMDB0044865_HMDB0005369_HMDB0044088_HMDB0010437_HMDB0042400_HMDB05382 LMGL03014266_LMGL03010113_LMGL03014350_LMGL03012678_LMGL03013457_LMGL03015482_LMGL03013878_LMGL03012894_LMGL03014333_LMGL03015399_LMGL03010100_LMGL03015501_LMGL03010128_LMGL03010129_LMGL03013958_LMGL03014999_LMGL03013494_LMGL03010101_LMGL03013582_LMGL03015440_LMGL03014369_LMGL03015090_LMGL03015418_LMGL03014242_LMGL03014020_LMGL03010114_LMGL03015151_LMGL03015169_LMGL03014387_LMGL03010083_LMGL03014033_LMGL03010084_LMGL03010104_LMGL03014858_LMGL03013856_LMGL03013476_LMGL03010090_LMGL03014755_LMGL03014774_LMGL03014717_LMGL03012798_LMGL03015804_LMGL03014671_LMGL03013899_LMGL03014647_LMGL03015111_LMGL03015717_LMGL03015068_LMGL03010115_LMGL03010087_LMGL03012947 HYQDVSFOHNVBHQ-OIVUAWODSA-N
"2-Amino-9,10-epoxy-8-oxodecanoic acid" 6.365984758 215.1155779 C12027 0 LMFA01060176 PFDHVDFPTKSEKN-JAVCKPHESA-N
Cer(d42:2) 3.114782223 647.6218113 C00195 HMDB0004953_HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N
Phosphodimethylethanolamine 13.85246509 169.0503589 C13482 HMDB0060244 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N
2-Aminoheptanoate 13.05381144 145.1103009 0 HMDB0094649 LMFA01100015_LMFA01100013_LMFA01100014 RDFMDVXONNIGBC-UHFFFAOYSA-N
"2,4-heptadienal" 5.933297598 110.0731263 0 0 LMFA06000024 SATICYYAWWYRAM-VNKDHWASSA-N
FA methyl(5:1) 5.266150933 114.0680678 0 0 LMFA01020031 CQJHAULYLJXJNL-UHFFFAOYSA-N
FA (12:1) Decenedioic acid 5.907992393 200.1049823 0 HMDB00603 LMFA01170032 XUNMWLWTZWWEIE-UHFFFAOYSA-N
1-O-[(6'-O-tetradecanoyl)-a-D-glucopyranosyl]-(2-tetradecanoyloxy)-eicosane 6.104181672 896.7679264 0 0 LMFA13010008 NRUHQLRIRJUBOH-ZPSGEVILSA-N
Oleamide 5.961945743 281.2721302 C19670 HMDB0002117_HMDB02117 LMFA08010004 FATBGEAMYMYZAF-KTKRTIGZSA-N
trans-Hex-2-enoic acid 5.877331398 114.0680669 0 HMDB10719_HMDB0010719 LMFA01030008 NIONDZDPPYHYKY-SNAWJCMRSA-N
PS(38:4) 3.044655558 811.5363393 C02737 HMDB0112550_HMDB0112791_HMDB0112659_HMDB0112472_HMDB0012383_HMDB0112549_HMDB0012393_HMDB12383_HMDB0112600_HMDB0112396_HMDB0012423_HMDB0010165_HMDB12393_HMDB12423_HMDB0112497_HMDB10165_HMDB12433_HMDB0112352_HMDB0112599_HMDB0112522_HMDB0112414_HMDB0112431_HMDB0112395_HMDB0112575_HMDB0112455_HMDB0012433_HMDB0112622 LMGP03010630_LMGP03010358_LMGP03010039_LMGP03010543_LMGP03010335_LMGP03010444_LMGP03010386_LMGP03010601_LMGP03010793_LMGP03010571_LMGP03010414_LMGP03010965_LMGP03010542_LMGP03010949 QREHMAHNWVVNGX-LTOHLDJJSA-N
LysoPC(P-16:0) 4.032957798 479.3382904 C04230 HMDB10407_HMDB0010407 LMGP01070004_LMGP01070006 HTZINLFNXLXRBC-CQLBIITFSA-N
DG(32:0) 3.105057455 585.5331861 C00165 HMDB0094132_HMDB0093506_HMDB0007013_HMDB0093381_HMDB0094416_HMDB0094021_HMDB0093762_HMDB0093256_HMDB0056009_HMDB0093258_HMDB0093264_HMDB0093643_HMDB0093775_HMDB0093918_HMDB0093262_HMDB0092956_HMDB0093382_HMDB0094130_HMDB0093260_HMDB0094024_HMDB0093774_HMDB0093645_HMDB0093508_HMDB0094131_HMDB0093761_HMDB0094014_HMDB0093522_HMDB0093767_HMDB0093011_HMDB0094127_HMDB0093523_HMDB0093769_HMDB0093105_HMDB0093763_HMDB0094018_HMDB0055955_HMDB0093766_HMDB0094522_HMDB0093106_HMDB0093771_HMDB0093511_HMDB0093507_HMDB0093644_HMDB0093764_HMDB0093386_HMDB0093263_HMDB0094022_HMDB0093517_HMDB0092955_HMDB0093768_HMDB0093012_HMDB0094414_HMDB0093383_HMDB0093773_HMDB0093254_HMDB0093914_HMDB0093513_HMDB0094126_HMDB0093760_HMDB0094023_HMDB0093104_HMDB0094128_HMDB0093917_HMDB0093255_HMDB0093772_HMDB0093013_HMDB0094523_HMDB0093520_HMDB0093110_HMDB0093521_HMDB0093915_HMDB0093642_HMDB0093518_HMDB0093257_HMDB0093510_HMDB0093514_HMDB0093777_HMDB0093103_HMDB0094020_HMDB0093647_HMDB0093014_HMDB0007153_HMDB0093384_HMDB0094129_HMDB0093765_HMDB0094017_HMDB07013_HMDB0094413_HMDB0093516_HMDB0093385_HMDB0094016_HMDB0093776_HMDB0007098_HMDB0094019_HMDB0093916_HMDB0093261_HMDB0093107_HMDB0093253_HMDB0094415_HMDB0093259_HMDB0093770_HMDB0093920_HMDB0093519_HMDB0093108_HMDB0093512_HMDB0093646_HMDB0093515_HMDB0093509_HMDB0093109_HMDB0094125_HMDB0094015_HMDB0093919_HMDB0094013_HMDB07153_HMDB0031011_HMDB07098 LMGL02010340_LMGL02010363_LMGL02010009_LMGL02010428_LMGL02010001_LMGL02010383 JTTXGWVYSVAFGB-XIFFEERXSA-N
PS(36:0) 3.026335552 791.5670012 0 HMDB0012378_HMDB12378_HMDB0112514_HMDB0112707_HMDB0112300_HMDB0112345 LMGP03010035_LMGP03010459_LMGP03010921_LMGP03010237_LMGP03010911_LMGP03010036_LMGP03010678_LMGP03010864_LMGP03010848 GJYVTUCBLWPUAE-RGULYWFUSA-N
Enigmol 7.529258928 301.2982856 0 0 LMSP01080058_LMSP01080055 OTKJDMGTUTTYMP-ROUUACIJSA-N
"3,7-Dimethyl-decadien-1,10-dioic acid" 4.159018583 226.1206693 0 0 LMFA01170130 DCSNNHVJJADJBX-JKHSSWLHSA-N
1-O-(hydroxy-8-methyl-9-decadienoyl)-beta-D-glucopyranose 3.878708568 377.2051677 0 0 LMFA13010039 VSVRDZASVIUYEH-JSJDWEMMSA-N
PE(40:5) 3.242993885 793.5608519 C00350 HMDB09042_HMDB0009236_HMDB0009651_HMDB0009011_HMDB0009618_HMDB09586_HMDB0009587_HMDB0009363_HMDB0009205_HMDB09267_HMDB0009299_HMDB09236_HMDB09395_HMDB0009298_HMDB09618_HMDB0009395_HMDB09651_HMDB09075_HMDB09330_HMDB09525_HMDB0009173_HMDB09298_HMDB0009460_HMDB0009428_HMDB0009042_HMDB09173_HMDB0009140_HMDB09460_HMDB0009267_HMDB09011_HMDB0009586_HMDB09299_HMDB09205_HMDB0009330_HMDB0009268_HMDB09428_HMDB09010_HMDB09268_HMDB09363_HMDB09587_HMDB09556_HMDB0009525_HMDB09557_HMDB0009556_HMDB0009075_HMDB0009010_HMDB0009557_HMDB09140 LMGP02010893_LMGP02011085_LMGP02010923_LMGP02010707_LMGP02010980_LMGP02010735_LMGP02010952_LMGP02010863_LMGP02010652_LMGP02010765_LMGP02011056_LMGP02011086_LMGP02010836_LMGP02011114 NCWMYSRFLUIVBC-LDCZMAMRSA-N
SM(d34:1) 3.667683893 702.5678218 C00550 HMDB0010169_HMDB13464_HMDB0013464_HMDB0061712_HMDB10169 LMSP03010042_LMSP03010003_LMSP03010043 VJLGWXPICWQEGB-GWQJGLRPSA-N
PS(40:5) 3.050234977 837.5510414 C02737 HMDB0112641_HMDB0112794_HMDB0112844_HMDB0112795_HMDB0116762_HMDB0112383_HMDB0112666_HMDB0112403_HMDB0112819_HMDB0010166_HMDB10166_HMDB0112420_HMDB0112479_HMDB0112607_HMDB0112556_HMDB0112462_HMDB0112582_HMDB0112581_HMDB0116759_HMDB0112770_HMDB0112771_HMDB0116775_HMDB0112690_HMDB0112530_HMDB0112627 LMGP03010339_LMGP03010610_LMGP03010771_LMGP03010799_LMGP03010394_LMGP03010741_LMGP03010770_LMGP03010666_LMGP03010422_LMGP03010580_LMGP03010550_LMGP03010452_LMGP03010523_LMGP03010639 MNNKFDDWOSVWJL-JAWFKQLMSA-N
Botrydial 3.880948108 310.1781571 C09622 0 LMPR0103640001 SJFIYVCSGNWVPJ-GKKOWQTJSA-N
PE(36:5) 3.341176105 737.500586 C00350 HMDB0009095_HMDB0009613_HMDB0008846_HMDB0009094_HMDB09095_HMDB09646_HMDB09126_HMDB0009419_HMDB08939_HMDB0008845_HMDB09191_HMDB08970_HMDB0009451_HMDB0009191_HMDB0008970_HMDB0009030_HMDB0009581_HMDB0009159_HMDB08846_HMDB09063_HMDB09581_HMDB08877_HMDB09094_HMDB08845_HMDB09030_HMDB0009646_HMDB09386_HMDB09613_HMDB0009386_HMDB0008939_HMDB08971_HMDB09159_HMDB0008971_HMDB0009063_HMDB09451_HMDB0009126_HMDB09190_HMDB0008877_HMDB09419_HMDB0009190 LMGP02010664_LMGP02010939_LMGP02010450_LMGP02011221_LMGP02010644_LMGP02011105_LMGP02011217_LMGP02010721_LMGP02010692_LMGP02010750_LMGP02010968_LMGP02010665 WPOPBYPPPATGDY-UQGWHFHQSA-N
Traumatin 4.062073807 212.141301 C16309 HMDB0037326 LMFA01060093 INMKWUNQKOWGEZ-VQHVLOKHSA-N
20-Hydroxy-leukotriene B4 3.836870473 352.2252265 C04853 HMDB0001509 LMFA03020018 PTJFJXLGRSTECQ-PSPARDEHSA-N
PE(41:5) 4.772623367 807.5782822 0 0 LMGP02010822_LMGP02011120_LMGP02011011_LMGP02010986 FAJWNIXXCUMDAS-JWXPWAJASA-N
PS(36:1) 3.038536657 789.5514376 C02737 HMDB0112289_HMDB0112301_HMDB0112286_HMDB0010163_HMDB0112515_HMDB0012389_HMDB0112543_HMDB0112708_HMDB12389_HMDB0112736_HMDB0112388_HMDB0112279_HMDB0112287_HMDB10163 LMGP03010216_LMGP03010134_LMGP03010727_LMGP03010488_LMGP03010186_LMGP03010025_LMGP03010460_LMGP03010034_LMGP03010106_LMGP03010967_LMGP03010238_LMGP03010264_LMGP03010679_LMGP03010702_LMGP03010534_LMGP03010514 OUMZAOJFRJQBOF-ZDTPGCPQSA-N
Glycerophosphocholine 14.09552711 257.1028741 C00670 HMDB0000086_HMDB00086 0 SUHOQUVVVLNYQR-QMMMGPOBSA-N
"(9R,13R)-1a,1b-dihomo-jasmonic acid" 3.949587148 238.1568902 0 0 LMFA02010011_LMFA02010010 LVQJNKFFJNUFNY-OPVGQWETSA-N
"2,4-Nonadienal" 5.788659537 138.1044673 0 HMDB0031685 LMFA06000045 ZHHYXNZJDGDGPJ-MDAAKZFYSA-N
PE(39:1) 4.389459505 787.6090375 C00350 HMDB0008915_HMDB08915_HMDB0009747_HMDB09747 LMGP02010812_LMGP02010834_LMGP02010858_LMGP02010586_LMGP02010558_LMGP02011022_LMGP02011048_LMGP02010782_LMGP02010999_LMGP02010649 BKEXQZFCWMPQBK-IVWGLPAOSA-N
PS(34:0) 3.03548111 763.5355765 0 HMDB12356_HMDB0012376_HMDB12376_HMDB0012356_HMDB0112295_HMDB0112511 LMGP03010932_LMGP03010895_LMGP03010854_LMGP03010888_LMGP03010924_LMGP03010938_LMGP03010865_LMGP03010912_LMGP03010850_LMGP03010870_LMGP03010906 WZFUPCSEUKNOBF-AARKOHAPSA-N
N-Heptanoylhomoserine lactone 6.068736208 213.1364469 C11844 0 LMFA08030006 FTMZLSDESAOPSZ-VIFPVBQESA-N
PE(38:5) 3.298905552 765.5293533 C00350 HMDB0009292_HMDB09036_HMDB0009584_HMDB0009388_HMDB09261_HMDB09357_HMDB0009100_HMDB0009197_HMDB08944_HMDB09069_HMDB09070_HMDB0009453_HMDB09165_HMDB09005_HMDB09616_HMDB09388_HMDB08945_HMDB0009069_HMDB09389_HMDB09649_HMDB09453_HMDB09197_HMDB0009616_HMDB09292_HMDB0009165_HMDB09101_HMDB09324_HMDB0009389_HMDB0009036_HMDB09100_HMDB0009070_HMDB0008945_HMDB0009421_HMDB0009649_HMDB09421_HMDB0009101_HMDB09584_HMDB0009132_HMDB0009293_HMDB0009261_HMDB09422_HMDB08976_HMDB0009037_HMDB0009324_HMDB0009357_HMDB0009005_HMDB0008976_HMDB09037_HMDB09293_HMDB09132_HMDB0008944_HMDB0009422 LMGP02010885_LMGP02011196_LMGP02010915_LMGP02010700_LMGP02010758_LMGP02011201_LMGP02010672_LMGP02010973_LMGP02010944_LMGP02010886_LMGP02011109_LMGP02010857_LMGP02010728_LMGP02010538 IXWDETUUUCHRRC-JASSPJQVSA-N
DG(36:2) 3.119834282 637.5645517 C00165 HMDB07058_HMDB0007137_HMDB07030_HMDB07218_HMDB0056140_HMDB0056177_HMDB07245_HMDB07161_HMDB07189_HMDB0007189_HMDB07618_HMDB0055972_HMDB0007389_HMDB07109_HMDB07217_HMDB0007058_HMDB0007218_HMDB0056178_HMDB0007109_HMDB0007161_HMDB0007030_HMDB07646_HMDB07137_HMDB0007646_HMDB0056024_HMDB0007618_HMDB0007217_HMDB0056159_HMDB07188_HMDB0007245_HMDB0007417_HMDB0007188 LMGL02010397_LMGL02010058_LMGL02010050_LMGL02010420_LMGL02010055_LMGL02010054_LMGL02010049_LMGL02010525 VJYKKHKMBDBNBB-GPSUHLISSA-N
iridotrial 5.94154384 182.094455 C06070 0 LMPR0102070004 VWIYAPDYXJYDDI-JZKKDOLYSA-N
PE(39:3) 4.937463853 783.577569 0 0 LMGP02010588_LMGP02010732_LMGP02011002_LMGP02010784_LMGP02011001_LMGP02010814_LMGP02011050_LMGP02010889_LMGP02010617_LMGP02010919_LMGP02010704_LMGP02011080 LSOARDSVKKIZPU-BNSBBXAHSA-N
PE(38:1) 3.284531115 773.5937698 C00350 HMDB0009224_HMDB0008973_HMDB08881_HMDB0008881_HMDB0008941_HMDB0009713_HMDB0008849_HMDB08941_HMDB08849_HMDB09713_HMDB0009255_HMDB0009223_HMDB0009485_HMDB0009745_HMDB0009517_HMDB09224_HMDB0009031_HMDB08999_HMDB09031_HMDB0009064_HMDB08973_HMDB09745_HMDB09517_HMDB09064_HMDB09255_HMDB09485_HMDB0008999_HMDB09223 LMGP02010137_LMGP02010585_LMGP02010141_LMGP02010512_LMGP02010135_LMGP02010143_LMGP02010138_LMGP02010139_LMGP02010810_LMGP02010535_LMGP02010852_LMGP02010136_LMGP02011046_LMGP02011020_LMGP02010997_LMGP02010780 UJDHYDGXZXDWNT-AFHWQMSISA-N
DG(34:1) 4.900406608 611.5489936 C00165_C13861 HMDB0007185_HMDB0007157_HMDB07185_HMDB07129_HMDB0056016_HMDB07214_HMDB0056065_HMDB0007357_HMDB0007101_HMDB07102_HMDB0007129_HMDB0056017_HMDB0007385_HMDB07157_HMDB0007049_HMDB07101_HMDB0007102_HMDB07049_HMDB0056041_HMDB0007214_HMDB07021_HMDB0055963_HMDB0007021 LMGL02010307_LMGL02010006_LMGL02010389_LMGL02010018_LMGL02010348_LMGL02010459_LMGL02010412_LMGL02010023_LMGL02010005_LMGL02010004 DZTYYTKHLOWQNN-JUOLSMOWSA-N
PS(36:2) 3.047699992 787.5371014 0 HMDB0112761_HMDB12380_HMDB0012390_HMDB0112288_HMDB0112570_HMDB0112291_HMDB0112737_HMDB12400_HMDB0112314_HMDB0012400_HMDB0112302_HMDB0012380_HMDB12390_HMDB0112544_HMDB0112346_HMDB0112272_HMDB0112290 LMGP03010489_LMGP03010265_LMGP03010135_LMGP03010564_LMGP03010107_LMGP03010217_LMGP03010030_LMGP03010535_LMGP03010031_LMGP03010758_LMGP03010197_LMGP03010294_LMGP03010461_LMGP03010876_LMGP03010728 WUYWGUMWHYNCES-OAWFJHOXSA-N
PS(36:3) 3.061377225 785.522103 0 HMDB0112426_HMDB0112347_HMDB0012360_HMDB0112315_HMDB0112762_HMDB0112571_HMDB12401_HMDB12420_HMDB12360_HMDB0012401_HMDB0012411_HMDB0012420_HMDB12411_HMDB0012391_HMDB0112360_HMDB0112596_HMDB12391_HMDB12381_HMDB0112373_HMDB0112448_HMDB0112389_HMDB0012381 LMGP03010018_LMGP03010759_LMGP03010377_LMGP03010295_LMGP03010136_LMGP03010407_LMGP03010315_LMGP03010903_LMGP03010958_LMGP03010218_LMGP03010490_LMGP03010565_LMGP03010350_LMGP03010316_LMGP03010595 MWONMGIZXLAUBR-QUBHBNJHSA-N
PE(37:2) 4.244169473 757.5621347 C00350 HMDB0008909_HMDB09549_HMDB10565_HMDB0010565_HMDB0009549_HMDB08909 LMGP02010879_LMGP02010580_LMGP02010776_LMGP02010331_LMGP02010471_LMGP02010501_LMGP02010850_LMGP02010609_LMGP02010805_LMGP02011075_LMGP02010333_LMGP02010338_LMGP02010667_LMGP02010553_LMGP02011045_LMGP02010830_LMGP02010646 KXVQBSORIXQSRP-UQZFHPPLSA-N
PE(37:1) 4.571100998 759.5779374 C00350 HMDB08908_HMDB09516_HMDB0009516_HMDB0008908 LMGP02010579_LMGP02011018_LMGP02010645_LMGP02010995_LMGP02010849_LMGP02011044_LMGP02010500_LMGP02010470_LMGP02010534_LMGP02010829_LMGP02010775_LMGP02010552_LMGP02010804_LMGP02010631 MUWFEEOSXPAQIY-LQOXNGKESA-N
PE(34:3) 3.414723342 713.4992971 C00350 HMDB0008868_HMDB08930_HMDB09316_HMDB08836_HMDB0009349_HMDB0008961_HMDB0008836_HMDB0009121_HMDB0009284_HMDB08868_HMDB09121_HMDB0008929_HMDB08837_HMDB08929_HMDB0009089_HMDB09349_HMDB09089_HMDB09154_HMDB09284_HMDB08961_HMDB0008930_HMDB0009154_HMDB0009316_HMDB0008837 LMGP02010442_LMGP02010417_LMGP02010570_LMGP02010685_LMGP02011219_LMGP02011224_LMGP02010904_LMGP02010600_LMGP02010874_LMGP02010659_LMGP02010041_LMGP02010047 MJCBUQNQSMWXOI-NRNMZNASSA-N
PE(39:2) 3.919536792 785.593646 0 0 LMGP02011079_LMGP02010813_LMGP02010559_LMGP02010587_LMGP02010888_LMGP02011049_LMGP02011023_LMGP02010674_LMGP02010783_LMGP02010616_LMGP02011000_LMGP02010859 SEHASXPRKLRHPR-VZDDXLEPSA-N
PS(34:1) 3.061918868 761.5204536 C13880 HMDB0012387_HMDB0012357_HMDB12357_HMDB12367_HMDB0112512_HMDB12387_HMDB0012367_HMDB12377_HMDB0112270_HMDB0112540_HMDB0112277_HMDB0112267_HMDB0112274_HMDB0012377 LMGP03010010_LMGP03010102_LMGP03010256_LMGP03010530_LMGP03010127_LMGP03010725_LMGP03010211_LMGP03010511_LMGP03010457_LMGP03010024_LMGP03010959_LMGP03010231_LMGP03010007_LMGP03010149_LMGP03010484_LMGP03010178_LMGP03010887_LMGP03010065 XYPIHUCDNHNKLP-BYPDXEAXSA-N
PE(36:1) 3.365517657 745.5613275 C00350 HMDB0010568_HMDB09514_HMDB0008842_HMDB0008993_HMDB09221_HMDB0114041_HMDB0008933_HMDB09482_HMDB08874_HMDB0009253_HMDB09024_HMDB09057_HMDB0009482_HMDB08992_HMDB09253_HMDB08965_HMDB0009221_HMDB0009024_HMDB0008965_HMDB10568_HMDB0009057_HMDB0008992_HMDB08933_HMDB0008874_HMDB08993_HMDB0009514_HMDB08842 LMGP02010322_LMGP02010529_LMGP02010312_LMGP02010847_LMGP02010301_LMGP02010499_LMGP02010801_LMGP02011016_LMGP02010577_LMGP02010551_LMGP02010330_LMGP02011042_LMGP02010419_LMGP02010993_LMGP02010773_LMGP02010447_LMGP02010050_LMGP02010036_LMGP02010827 RETPVUGMYRRYPF-SGFDTVKUSA-N
LysoPS(22:0) 7.577657122 598.3948095 0 0 LMGP03050025 HRFWJAJQKOFYDE-FTJBHMTQSA-N
sn-glycero-3-Phosphoethanolamine 15.57211768 215.0559486 C01233 HMDB0059660_HMDB00114 0 JZNWSCPGTDBMEW-YFKPBYRVSA-N
TG(48:1) 5.973937375 821.7481328 C00422 HMDB05359_HMDB0043221_HMDB0010426_HMDB10426_HMDB0010414_HMDB0042188_HMDB0043918_HMDB0044726_HMDB0042998_HMDB0042304_HMDB0042131_HMDB0042997_HMDB0044053_HMDB0043250_HMDB0042363_HMDB0042072_HMDB0042130_HMDB0042391_HMDB0043836_HMDB0044026_HMDB0045480_HMDB0042333_HMDB10414_HMDB0042159_HMDB0042275_HMDB0005359 LMGL03013797_LMGL03014152_LMGL03014226_LMGL03013746_LMGL03014179_LMGL03013381_LMGL03015357_LMGL03013358_LMGL03012716_LMGL03013821_LMGL03014272_LMGL03014631_LMGL03010017_LMGL03013260_LMGL03012846_LMGL03013772_LMGL03013334_LMGL03013314_LMGL03014983_LMGL03014584_LMGL03013723_LMGL03015031_LMGL03013232_LMGL03014205_LMGL03013441_LMGL03013403_LMGL03015007_LMGL03014250_LMGL03012878_LMGL03013862_LMGL03012770_LMGL03013840 OXKCYPBFNOPGNR-QSCHNALKSA-N
PC(32:2) 3.421572765 729.5306891 C00157 HMDB0007905_HMDB08130_HMDB0008002_HMDB08002_HMDB07905_HMDB0007874_HMDB07906_HMDB0008098_HMDB0007906_HMDB0008065_HMDB08065_HMDB0008130_HMDB07874_HMDB08098 LMGP01010496_LMGP01011555_LMGP01010494_LMGP01011616_LMGP01011330_LMGP01011597_LMGP01011835_LMGP01011390_LMGP01010682_LMGP01011526_LMGP01010684_LMGP01011414_LMGP01011440 IABPRJCFINAMLD-JSHIBXJCSA-N
PS(52:0) 2.995577773 1027.780768 0 0 LMGP03010041 DMBATYOPPCIICJ-YWPJBLNKSA-N
LysoPC(18:0) 4.012320837 523.3645004 C04230 HMDB0011128_HMDB11128_HMDB10384_HMDB0010384 LMGP01050076_LMGP01050028_LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N
N-(docosanoyl)-pentadecasphingadienine-1-phosphoethanolamine 3.681507772 700.5516036 0 0 LMSP03020045_LMSP03020041_LMSP03020057 GHOYZKFJGQWFEZ-IGUKYYCESA-N
Pyridoxal 8.196472018 167.0580892 C00250 HMDB0001545_HMDB01545 0 RADKZDMFGJYCBB-UHFFFAOYSA-N
4-Methylaminobutyrate 11.13416042 117.0789772 C15987 0 0 AOKCDAVWJLOAHG-UHFFFAOYSA-N
Nicotinic acid 8.083478117 123.0320307 C00253 HMDB0001488_HMDB01488 0 PVNIIMVLHYAWGP-UHFFFAOYSA-N
Pyridoxine 8.023979407 169.0739528 C00314 HMDB0000239_HMDB00239 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N
"6,7-Dimethyl-8-(1-D-ribityl)lumazine" 13.14365719 326.1227114 C04332 HMDB03826_HMDB0003826 0 SXDXRJZUAJBNFL-UHFFFAOYSA-N
6-Hydroxynicotine 8.803331265 178.1105742 C01056_C03043 0 0 ATRCOGLZUCICIV-VIFPVBQESA-N
N-Carbamoyl-L-aspartate 17.35402785 176.0433799 #N/A #N/A #N/A #N/A
Deoxyadenosine monophosphate 12.60873606 331.0683089 C00360 HMDB0000905_HMDB00905 0 KHWCHTKSEGGWEX-RRKCRQDMSA-N
Adenosine monophosphate 13.68257891 347.0631358 D06299_C00020 HMDB0000045_HMDB00045 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N
Cytidine 11.93891063 243.0854008 C02961_C00475 HMDB0000089_HMDB00089 0 UHDGCWIWMRVCDJ-XVFCMESISA-N
Dihydrothymine 14.71237386 128.0585825 C00906 HMDB00079_HMDB0000079 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N
Adenine 9.368988997 135.0545279 C00147 HMDB0000034_HMDB00034 0 GFFGJBXGBJISGV-UHFFFAOYSA-N
Hypoxanthine 10.25705481 136.0385084 C00262 HMDB00157_HMDB0000157 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N
Inosinic acid 15.57316054 348.0472569 C00130 HMDB00175_HMDB0000175 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N
Guanine 12.53809618 151.0494379 C00242 HMDB0000132_HMDB00132 0 UYTPUPDQBNUYGX-UHFFFAOYSA-N
Cytidine monophosphate 15.98918718 323.0521727 C00055 HMDB00095_HMDB0000095 0 IERHLVCPSMICTF-XVFCMESISA-N
Adenosine 8.79137563 267.0968478 C00212 HMDB00050_HMDB0000050 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N
dCMP 14.85419014 307.057139 C00239 HMDB0001202_HMDB01202 0 NCMVOABPESMRCP-SHYZEUOFSA-N
Guanosine monophosphate 16.95813323 363.0582239 C00144 HMDB0001397_HMDB01397 0 RQFCJASXJCIDSX-UUOKFMHZSA-N
Inosine 10.92803755 268.0806248 C00294 HMDB0000195_HMDB00195 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N
Adenylsuccinic acid 18.49325688 463.0743283 C03794 HMDB00536_HMDB0000536 0 OFBHPPMPBOJXRT-DPXQIYNJSA-N
Asp/Gly 15.76614313 190.0591488 0 HMDB0028753 0 JHFNSBBHKSZXKB-UHFFFAOYSA-N
Val/Gly 9.483570598 174.1004967 0 HMDB0029127 0 IOUPEELXVYPCPG-UHFFFAOYSA-N
Met/Met/Val/Pro 8.947909547 238.1064444 0 0 0 XRQKZZJCQQMUJG-VGWMRTNUSA-N
Val/Ala 8.14855167 188.1160016 0 HMDB0029120 0 HSRXSKHRSXRCFC-UHFFFAOYSA-N
Glu/Pro 15.32051554 244.1060219 0 HMDB0028827 0 YBTCBQBIJKGSJP-BQBZGAKWSA-N
Ala/Phe/His/Met/Arg 22.23733332 330.1584254 0 0 0 HDWPYGSOZVGIBS-RSYUGDCRSA-N
Ala/Cys/Phe/Phe/Trp 9.802298888 224.0910978 0 0 0 GEMTWWNITJFYKS-WRTIUAHLSA-N
Trp/Pro 8.91191118 301.1427215 0 HMDB0029091 0 DXYQIGZZWYBXSD-UHFFFAOYSA-N
Thr/Gly 12.12775008 176.0797682 0 HMDB0029061 0 BIYXEUAFGLTAEM-UHFFFAOYSA-N
Glu/Glu/His/Pro/Arg 11.57833595 333.1543593 0 0 0 PGCDPTSOUZRPGH-VMXHOPILSA-N
Asn/Phe/Val/Pro 7.525372412 475.2436395 0 0 0 OPERKFHEIRVFET-DWRORGKVSA-N
Thr/Ala 11.39661662 190.0954872 0 HMDB0029054 0 VPZKQTYZIVOJDV-UHFFFAOYSA-N
Ala/Ala/Asn 13.05970791 274.1277587 0 0 0 AAQGRPOPTAUUBM-ZLUOBGJFSA-N
Ser/Val 9.769966633 204.1110063 0 HMDB0029052 0 ILVGMCVCQBJPSH-UHFFFAOYSA-N
Val/Asp 13.83177114 232.1059509 0 HMDB0029123 0 OBTCMSPFOITUIJ-UHFFFAOYSA-N
Thr/Pro 11.70895226 216.1111018 0 HMDB0029069 0 QOLYAJSZHIJCTO-UHFFFAOYSA-N
Ala/Gln 12.16697892 217.1062709 0 HMDB0028685 0 HJCMDXDYPOUFDY-UHFFFAOYSA-N
Asn/Gly/Pro/Pro 11.0709936 383.1803899 0 0 0 WQVRLFAVAPKKOJ-DCAQKATOSA-N
Pro/Ser 13.10767724 202.0954105 0 HMDB0029026 0 AFWBWPCXSWUCLB-UHFFFAOYSA-N
Met/Pro 8.761828192 246.1037149 0 HMDB0028981 0 DZMGFGQBRYWJOR-UHFFFAOYSA-N
Val/Pro 8.972423435 214.1317831 0 HMDB0029135 0 GIAZPLMMQOERPN-UHFFFAOYSA-N
gamma-Glutamylisoleucine 10.87195551 260.1368534 0 HMDB11170_HMDB0011170 0 SNCKGJWJABDZHI-ZKWXMUAHSA-N
Cys/Gly/Trp/Trp/Trp 10.66578888 736.2788331 0 0 0 UPYXZKMZKYBICA-MKKRQWMVSA-N
Asp/Asp/Pro/Ser/Trp 10.65194448 618.2290361 0 0 0 AMSLBRPARWCDKV-JBDAPHQKSA-N
Met/Cys/Cys 18.58945 355.0690549 0 0 0 TWTNGJMBFRTKEX-FXQIFTODSA-N
Glu/Thr 14.78733059 248.1009602 0 HMDB0028829 0 JSIQVRIXMINMTA-ZDLURKLDSA-N
Asp/Phe/Ile/Lys/Asn 4.619736192 635.3284087 0 0 0 RARDNILHZGRGLT-XFWAVSDGSA-N
Asp/Leu/Lys/Asp 13.95641558 489.2439985 0 0 0 JOSPUNDYBRDCNW-XUXIUFHCSA-N
Asp/Val/Pro/Ser 9.958627183 416.1910844 0 0 0 BJKUVECUGXLVBW-ZPFDUUQYSA-N
Gln/Tyr 8.210488092 309.1322923 0 HMDB0028809 0 KGNSGRRALVIRGR-QWRGUYRKSA-N
Trp/Arg/His 14.40394933 497.249076 0 0 0 KZIQDVNORJKTMO-WDSOQIARSA-N
Ala/Leu/Asn/Ser 14.48962067 403.206861 0 0 0 MNTIKBSAXJQAGQ-NAKRPEOUSA-N
Thr/Ala/Ala 16.44157873 261.1327463 0 0 0 IGROJMCBGRFRGI-YTLHQDLWSA-N
Asn/Asn/Ser/Tyr 14.28028508 496.192705 0 0 0 CWSGBGOWTVGNAW-XUXIUFHCSA-N
Ala/Asp/Gly/Arg 15.40495707 417.1977413 0 0 0 PHDHSIQEHCXJSZ-CIUDSAMLSA-N
Ala/Asn/Gly 13.79404166 260.1122719 0 0 0 CVGNCMIULZNYES-WHFBIAKZSA-N
Stealthin C 14.4470123 307.0838529 C12392 0 0 BNUJIESPRPGZOC-UHFFFAOYSA-N
Asp/Cys/Cys/Ser 17.07501105 426.0878532 0 0 0 OWWSLTOQAYKQJE-XAMCCFCMSA-N
Glu/Arg 18.07611112 303.1546826 0 HMDB0028813 0 MPZWMIIOPAPAKE-BQBZGAKWSA-N
Ala/His 11.13705287 226.1067413 0 HMDB0028689 0 XZWXFWBHYRFLEF-UHFFFAOYSA-N
Leu/Pro 7.932904547 228.1474979 0 HMDB0011175_HMDB11175 0 VTJUNIYRYIAIHF-UHFFFAOYSA-N
Glu/Ala/Pro 14.68339542 315.1431121 0 0 0 IRDASPPCLZIERZ-CIUDSAMLSA-N
Glu/Glu 17.61397115 276.0960691 C01425 HMDB0028818 0 KOSRFJWDECSPRO-WDSKDSINSA-N
Gly/Pro 12.80342112 172.0849231 0 HMDB00721_HMDB0000721 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N
Ala/Glu/Glu/His 15.54718445 484.1924944 0 0 0 RNHYAZHWJPLGBE-BQUFFADESA-N
Leu/Ser 8.568806948 218.1265976 0 HMDB0028938 0 XGDCYUQSFDQISZ-UHFFFAOYSA-N
Ala/Leu/Asn/Pro 9.167247693 413.2277401 0 0 0 JUBJQIHBFFWWTL-CYDGBPFRSA-N
Ala/Gly/Pro 12.72971283 243.121853 0 0 0 MQIGTEQXYCRLGK-BQBZGAKWSA-N
Ala/Asp/Pro 14.92796543 301.1275021 0 0 0 YSMPVONNIWLJML-FXQIFTODSA-N
Pro/Arg 15.06681795 271.1643844 0 HMDB0029011 0 HMNSRTLZAJHSIK-UHFFFAOYSA-N
His/Leu 8.046705188 268.153753 C05010 HMDB0028889 0 MMFKFJORZBJVNF-UHFFFAOYSA-N
Asp/Pro 15.69815942 230.090316 0 HMDB0002335_HMDB02335_HMDB0028761 0 UKGGPJNBONZZCM-WDSKDSINSA-N
Arg/Asp/Gly/Ser 22.22845972 433.1916064 0 0 0 IZSPIWXRVHAYRZ-CIUDSAMLSA-N
Asn/Pro 13.48339274 229.106394 0 HMDB0028739 0 GADKFYNESXNRLC-UHFFFAOYSA-N
Glu/Glu/Pro 17.08546108 373.1486819 0 0 0 KUTPGXNAAOQSPD-GUBZILKMSA-N
Ala/Pro 11.54960002 186.1006117 0 HMDB0028695 0 WPWUFUBLGADILS-UHFFFAOYSA-N
Lys/Pro 14.9964112 243.1582722 0 HMDB0028959 0 AIXUQKMMBQJZCU-UHFFFAOYSA-N
Glu/Ala/Val 11.06575809 317.1589101 0 0 0 NCWOMXABNYEPLY-NRPADANISA-N
Gly/Pro/Pro 11.91810633 269.1376219 0 0 0 OOCFXNOVSLSHAB-IUCAKERBSA-N
Lys/Val 13.49563223 245.1739293 0 HMDB0028964 0 YQAIUOWPSUOINN-UHFFFAOYSA-N
Ala/Lys/Asp/Pro 14.50552172 214.611276 0 0 0 PZTOZOZGAVAMAP-CYDGBPFRSA-N
Gln/Ser 13.07423535 233.1013058 0 HMDB0028806 0 UKKNTTCNGZLJEX-WHFBIAKZSA-N
Ala/Val/Gly/Pro 9.554324692 342.1902665 0 0 0 WSMLXNLWOXQZKS-NHCYSSNCSA-N
Asn/Leu/Pro/Pro 10.27720393 439.243311 0 0 0 KRRVNETWOIKMLT-AJNGGQMLSA-N
Lys/Gly 16.65433602 203.1270132 0 HMDB0028951 0 HGNRJCINZYHNOU-UHFFFAOYSA-N
Met/Met/Arg/Ser/Trp 13.94849405 709.3036499 0 0 0 GAFWOZNSAJXAJB-DUSBTPNUSA-N
Ala/Lys/Lys/Asp 13.63123646 460.2645808 0 0 0 PWDFZPWDQFGGLR-XUXIUFHCSA-N
Ala/Lys/Ala/Ala 13.70397205 359.216484 0 0 0 JBVOAPNOBCMBBQ-NAKRPEOUSA-N
Ala/Ser 13.63908332 176.0798387 0 HMDB0028696 0 IPWKGIFRRBGCJO-UHFFFAOYSA-N
Ile/Ala 7.519322332 202.1318967 0 HMDB0028900 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N
2-Methylbenzyl alcohol 5.070249532 122.0731201 C07213 0 0 XPNGNIFUDRPBFJ-UHFFFAOYSA-N
Methoxamine 5.966143333 211.1208265 C07513 HMDB0014861 0 WJAJPNHVVFWKKL-UHFFFAOYSA-N
4-Methylbenzyl alcohol 5.740704767 122.0731245 C06757 HMDB0041609 0 KMTDMTZBNYGUNX-UHFFFAOYSA-N
Epsilon-caprolactam 6.275808585 113.0840644 C06593 HMDB0062769 0 JBKVHLHDHHXQEQ-UHFFFAOYSA-N
"cis-1,2-Dihydro-3-ethylcatechol" 5.125176232 140.0837099 C06727 0 0 BACDCBUEYBFLFV-JGVFFNPUSA-N
METABOLITES_END
#END