#METABOLOMICS WORKBENCH carlo_g_20190626_232843_mwtab.txt DATATRACK_ID:1752 STUDY_ID:ST001205 ANALYSIS_ID:AN002007 PROJECT_ID:PR000811 VERSION 1 CREATED_ON June 28, 2019, 9:32 pm #PROJECT PR:PROJECT_TITLE System-wide biochemical analysis reveals ozonide and artemisinin antimalarials PR:PROJECT_TITLE initially act by disrupting malaria parasite haemoglobin digestion PR:PROJECT_SUMMARY Artemisinins are currently the first-line antimalarials, and rely on a peroxide PR:PROJECT_SUMMARY pharmacophore for their potent activity. OZ277 (arterolane) and OZ439 PR:PROJECT_SUMMARY (artefenomel) are newer synthetic peroxide-based antimalarials with potent PR:PROJECT_SUMMARY activity against the deadliest malaria parasite, Plasmodium falciparum. Here we PR:PROJECT_SUMMARY used a “multi-omics” workflow, in combination with activity-based protein PR:PROJECT_SUMMARY profiling (ABPP), to demonstrate that peroxide antimalarials initially target PR:PROJECT_SUMMARY the haemoglobin (Hb) digestion pathway to kill malaria parasites. Time-dependent PR:PROJECT_SUMMARY metabolomic profiling of peroxide-treated P. falciparum infected red blood cells PR:PROJECT_SUMMARY (iRBCs) revealed a rapid depletion of short Hb-derived peptides, while PR:PROJECT_SUMMARY untargeted peptidomics showed accumulation of longer Hb peptides. Quantitative PR:PROJECT_SUMMARY proteomics and ABPP assays demonstrated that Hb digesting proteases were PR:PROJECT_SUMMARY significantly increased in abundance and activity following treatment, PR:PROJECT_SUMMARY respectively. The association between peroxide activity and Hb catabolism was PR:PROJECT_SUMMARY also confirmed in a K13-mutant artemisinin resistant parasite line. To PR:PROJECT_SUMMARY demonstrate that compromised Hb catabolism may be a primary mechanism involved PR:PROJECT_SUMMARY in peroxide antimalarial activity, we showed that parasites forced to rely PR:PROJECT_SUMMARY solely on Hb digestion for amino acids became hypersensitive to short peroxide PR:PROJECT_SUMMARY exposures. Quantitative proteomics analysis also revealed parasite proteins PR:PROJECT_SUMMARY involved in translation and the ubiquitin-proteasome system were enriched PR:PROJECT_SUMMARY following drug treatment, suggestive of the parasite engaging a stress response PR:PROJECT_SUMMARY to mitigate peroxide-induced damage. Taken together, these data point to a PR:PROJECT_SUMMARY mechanism of action involving initial impairment of Hb catabolism, and indicate PR:PROJECT_SUMMARY that the parasite regulates protein turnover to manage peroxide-induced damage. 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 Peroxide antimalarial treatment of K13-mutant and -wildtype P. falciparum ST:STUDY_TITLE parasites ST:STUDY_SUMMARY Red blood cells (RBCs) infected with trophozoite stage P. falciparum parasites ST:STUDY_SUMMARY (Cam3.IIR539T or Cam3.IIrev lines) at 4% parasitaemia and 2% haematocrit were ST:STUDY_SUMMARY treated with 100 nM of DHA, OZ277 or OZ439 for a duration of 1, 3 and 5 h, ST:STUDY_SUMMARY respectively. The K13-mutant artemisinin resistant parasite line used was ST:STUDY_SUMMARY Cam3.IIR539T. The K13-wildtype artemisinin sensitive parasite line used was ST:STUDY_SUMMARY Cam3.IIrev. The Samples treated with vehicle (DMSO) acted as the untreated ST:STUDY_SUMMARY control. 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;Homo sapiens SU:TAXONOMY_ID 5833/9606 SU:GENOTYPE_STRAIN Cam3.IIR539T and Cam3.IIrev SU:AGE_OR_AGE_RANGE 22-26 h post invasion #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1h_DHA_R1_troph_b parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_R1_troph_c parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_R1_troph_d parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_S_troph_b parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_S_troph_c parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_S_troph_d parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DMSO_R1_troph_c parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DMSO_R1_troph_d parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_R1_troph_b parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_R1_troph_c parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_R1_troph_d parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DMSO_S_troph_c parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DMSO_S_troph_d parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_S_troph_b parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_S_troph_c parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_S_troph_d parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_R1_troph_b parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_R1_troph_c parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_R1_troph_d parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_S_troph_c parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_S_troph_d parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_S_troph_e parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_R1_troph_b parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_R1_troph_c parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_R1_troph_d parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_S_troph_c parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_S_troph_d parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_S_troph_e parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC #COLLECTION CO:COLLECTION_SUMMARY RBCs infected with Cam3.IIR539T (resistant) or Cam3.IIrev (sensitive) P. CO:COLLECTION_SUMMARY falciparum parasites (22-26 h post invasion) were adjusted to 4% parasitaemia CO:COLLECTION_SUMMARY and 2% haematocrit and the culture medium refreshed prior to drug addition. CO:COLLECTION_SUMMARY Following the drug incubation period, 1E8 cells were pelleted by centrifugation CO:COLLECTION_SUMMARY at 1,000 x g for 3 min and the culture medium was removed. Parasite metabolism CO:COLLECTION_SUMMARY was quenched by the addition of ice-cold PBS, pelleted again and the supernatant CO:COLLECTION_SUMMARY discarded prior to metabolite extraction. Metabolites were extracted from the CO:COLLECTION_SUMMARY cell pellet using 150 µL of cold methanol. The extraction solvent containing CO:COLLECTION_SUMMARY the internal standard compounds CHAPS CO:COLLECTION_SUMMARY (3-[(3-cholamidopropyl)-dimethylammonio]-1-propanesulfonate), CAPS CO:COLLECTION_SUMMARY (3-(cyclohexylamino)-1-propanesulfonic acid), PIPES CO:COLLECTION_SUMMARY (1,4-piperazinediethanesulfonic acid) and TRIS CO:COLLECTION_SUMMARY (2-amino-2-(hydroxymethyl)-1,3-propanediol) was directly added to the cell CO:COLLECTION_SUMMARY pellet, mixed by pipetting and subjected to automatic vortex mixing for 1 h at CO:COLLECTION_SUMMARY 4°C. Following the 1 h incubation, samples were pelleted by centrifugation at CO:COLLECTION_SUMMARY 21,100 x g for 10 min, 110 µL of particle free supernatant was transferred to CO:COLLECTION_SUMMARY glass LC-MS vials and stored at -80°C until analysis. A 15 µL aliquot of each CO:COLLECTION_SUMMARY sample was combined to generate a pooled biological quality control (PBQC) CO:COLLECTION_SUMMARY sample. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY RBCs infected with Cam3.IIR539T (resistant) or Cam3.IIrev (sensitive) P. TR:TREATMENT_SUMMARY falciparum parasites (22-26 h post invasion) at 4% parasitaemia and 2% Hct were TR:TREATMENT_SUMMARY treated with 100 nM of DHA, OZ277 or OZ439 (or an equivalent volume of DMSO) for TR:TREATMENT_SUMMARY 1, 3 and 5 h, respectively. During the drug incubation period parasite cultures TR:TREATMENT_SUMMARY were at 37°C under a gas atmosphere of 94% N2, 5% CO2 and 1% O2. TR:TREATMENT_COMPOUND OZ277 (arterolane), OZ439 (artefenomel) and dihydroartemisinin (DHA) TR:TREATMENT_VEHICLE DMSO TR:CELL_MEDIA Complete RPMI medium (10.4 g/L) containing HEPES (5.94 g/L), hypoxanthine (50 TR:CELL_MEDIA mg/L), sodium bicarbonate (2.1 g/L) and Albumax II (5 g/L). TR:CELL_MEDIA_LASTCHANGED Immediately prior to initiation of drug incubation #SAMPLEPREP SP:SAMPLEPREP_SUMMARY RBCs infected with Cam3.IIR539T (resistant) or Cam3.IIrev (sensitive) P. SP:SAMPLEPREP_SUMMARY falciparum parasites (22-26 h post invasion) were adjusted to 4% parasitaemia SP:SAMPLEPREP_SUMMARY and 2% haematocrit and the culture medium refreshed prior to drug addition. SP:SAMPLEPREP_SUMMARY Following the drug incubation period, 1E8 cells were pelleted by centrifugation SP:SAMPLEPREP_SUMMARY at 1,000 x g for 3 min and the culture medium was removed. Parasite metabolism SP:SAMPLEPREP_SUMMARY was quenched by the addition of ice-cold PBS, pelleted again and the supernatant SP:SAMPLEPREP_SUMMARY discarded prior to metabolite extraction. Metabolites were extracted from the SP:SAMPLEPREP_SUMMARY cell pellet using 150 µL of cold methanol. The extraction solvent containing SP:SAMPLEPREP_SUMMARY the internal standard compounds CHAPS SP:SAMPLEPREP_SUMMARY (3-[(3-cholamidopropyl)-dimethylammonio]-1-propanesulfonate), CAPS SP:SAMPLEPREP_SUMMARY (3-(cyclohexylamino)-1-propanesulfonic acid), PIPES SP:SAMPLEPREP_SUMMARY (1,4-piperazinediethanesulfonic acid) and TRIS SP:SAMPLEPREP_SUMMARY (2-amino-2-(hydroxymethyl)-1,3-propanediol) was directly added to the cell SP:SAMPLEPREP_SUMMARY pellet, mixed by pipetting and subjected to automatic vortex mixing for 1 h at SP:SAMPLEPREP_SUMMARY 4°C. Following the 1 h incubation, samples were pelleted by centrifugation at SP:SAMPLEPREP_SUMMARY 21,100 x g for 10 min, 110 µL of particle free supernatant was transferred to SP:SAMPLEPREP_SUMMARY glass LC-MS vials and stored at -80°C until analysis. A 15 µL aliquot of each SP:SAMPLEPREP_SUMMARY sample was combined to generate a pooled biological quality control (PBQC) SP:SAMPLEPREP_SUMMARY sample. SP:PROCESSING_STORAGE_CONDITIONS Described in summary SP:EXTRACT_STORAGE Described in summary #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The 32 min gradient HPLC run was from 80% B to 50% B over 15 min, then to 5% B CH:CHROMATOGRAPHY_SUMMARY at 18 min, followed by a wash with 5% B for 3 min and re-equilibrated with 80% B CH:CHROMATOGRAPHY_SUMMARY at a flow rate of 0.3 mL/min. CH:CHROMATOGRAPHY_TYPE pHILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:SOLVENT_A 20 mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metabolite detection was performed using a high-resolution Q Exactive MS MS:MS_COMMENTS (ThermoFisher) in both positive and negative ionisation modes. The PBQC sample MS:MS_COMMENTS was run periodically throughout each LC-MS batch to monitor signal MS:MS_COMMENTS reproducibility and support downstream metabolite identification. Extraction MS:MS_COMMENTS solvent blank samples were also analysed to identify possible contaminating MS:MS_COMMENTS chemical species. To aid in metabolite identification, approximately 250 MS:MS_COMMENTS authentic metabolite standards were analysed prior to each LC-MS batch and their MS:MS_COMMENTS peaks and retention time manually checked using the ToxID software MS:MS_COMMENTS (ThermoFisher). Metabolomics data were analysed using the IDEOM workflow (Creek MS:MS_COMMENTS et al. 2012). Briefly, the IDEOM processing pipeline uses msconvert for MS:MS_COMMENTS conversion of raw files to mzXML files and split polarity, XCMS to extract raw MS:MS_COMMENTS peak intensities and mzMatch to align samples, filter noise, fill missing peaks MS:MS_COMMENTS and annotate related peaks. Manual assessment of spiked internal standards, MS:MS_COMMENTS total ion chromatograms and median peak heights ensured signal reproducibility MS:MS_COMMENTS and allowed exclusion of outlier samples. LC MS peak heights representing MS:MS_COMMENTS metabolite abundances were normalised by median peak height. High confidence MS:MS_COMMENTS metabolite identification (MSI level 1) was made by matching accurate mass and MS:MS_COMMENTS retention time to authentic metabolite standards. Putative identifications (MSI MS:MS_COMMENTS level 2) for metabolites lacking standards were based on exact mass and MS:MS_COMMENTS predicted retention times. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples 1h_DHA_R1_troph_b 1h_DHA_R1_troph_c 1h_DHA_R1_troph_d 1h_DHA_S_troph_b 1h_DHA_S_troph_c 1h_DHA_S_troph_d 1h_DMSO_R1_troph_c 1h_DMSO_R1_troph_d 5h_DMSO_R1_troph_b 5h_DMSO_R1_troph_c 5h_DMSO_R1_troph_d 1h_DMSO_S_troph_c 1h_DMSO_S_troph_d 5h_DMSO_S_troph_b 5h_DMSO_S_troph_c 5h_DMSO_S_troph_d 3h_OZ277_R1_troph_b 3h_OZ277_R1_troph_c 3h_OZ277_R1_troph_d 3h_OZ277_S_troph_c 3h_OZ277_S_troph_d 3h_OZ277_S_troph_e 5h_OZ439_R1_troph_b 5h_OZ439_R1_troph_c 5h_OZ439_R1_troph_d 5h_OZ439_S_troph_c 5h_OZ439_S_troph_d 5h_OZ439_S_troph_e Factors parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 5'-Dehydroadenosine 59262.94811 115809.1924 43797.21208 44927.02104 56440.31338 73739.66648 78634.87683 19304.93948 0 51150.08547 0 84791.61634 64600.70948 76885.88151 73213.87713 71290.41262 21744.4639 54837.46005 35223.51528 80831.7387 60936.69931 73432.13008 48696.52774 40937.1917 44928.89488 67442.32341 62944.54063 44530.84519 4-Hydroxyphenylacetylglycine 484826.186 349051.0524 495061.2107 666651.2219 587564.948 533968.6415 336100.0317 456589.2411 600627.4024 476814.1435 533578.2803 572481.0458 658111.6028 700828.3197 659912.2126 517290.4024 691757.9045 504567.7314 372745.0027 504212.165 435999.0471 428950.588 614206.1777 596962.1596 517277.8121 697413.6668 570885.7898 528830.5301 2-amino-2-deoxy-isochorismate 244119.8187 128997.3947 145908.5246 234040.1767 146778.6784 144018.4085 123604.0624 112354.2262 205980.334 127500.99 111258.2316 166989.6258 152502.392 215973.932 169615.054 158868.9765 212445.938 107410.7681 108576.4166 161415.2046 121832.0764 104492.0225 190645.9127 124746.8927 112885.577 196629.2121 144619.3537 129521.7309 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 46453.59795 39855.88295 33396.21568 59316.26821 50052.66219 35942.60198 36533.40602 33649.46097 72891.63256 39080.581 25127.7506 56067.26306 51906.65313 74498.41233 51221.69657 39234.09592 53251.53524 31025.54772 24450.03822 191787.0093 44465.87189 28151.60216 69761.87552 47377.56458 20734.81114 55383.16788 42656.21828 37487.59573 4-Amino-4-deoxychorismate 460606.6114 318335.8192 428938.6011 418135.2469 460198.2053 425892.4653 347656.9691 343818.0061 495845.8923 295220.806 296767.761 462172.0021 416312.0751 625915.25 511379.5422 476939.5754 378177.3954 314270.9731 237038.7662 412338.7743 239507.0516 239318.1704 446472.9267 329148.4828 317544.3979 664401.1962 447745.8161 373548.0831 Orotidine 842695.2454 1097598.967 967489.6566 807850.744 9699718.783 1861376.609 1022602.872 880077.0055 768803.1831 985113.3352 1016818.918 9905390.953 1770337.888 903392.7564 9901098.831 1788916.773 829879.38 937064.0073 957814.1365 10891477.04 1692146.991 1049082.984 873198.4799 932195.2875 992512.152 10967355.3 1785326.198 885675.6184 IMP 3718931.988 6002152.809 3230105.239 3278065.331 1167528.168 1023375.366 5942330.079 3100984.606 2747327.446 3068947.428 1319453.198 1324690.244 1039602.732 2923374.818 861244.5409 1073553.363 2781003.266 2725392.811 2099493.719 877589.0382 862294.9914 6137791.215 3023149.958 3060801.367 1261538.958 828969.013 1029695.536 4802161.339 Asp-Asp-Gly 78837.21404 74547.85029 78755.93704 76313.45388 55391.61133 78176.725 73391.22448 70743.31516 63254.68374 76099.3135 74677.69532 64984.76497 86321.33088 82554.03797 61706.68259 77258.41087 67165.49313 71810.78048 76686.62192 63561.18403 68677.26133 55675.39784 70840.68042 64508.05644 73500.97342 67353.50496 76012.2711 53748.54129 glutathione-sulfite 116656.9431 37532.07632 240904.6994 147578.7375 102855.0154 103546.3368 56802.4701 109867.4106 148394.3923 71950.10302 133314.6709 94755.56447 89570.52751 164483.2517 137147.3388 117680.7762 124212.1087 62489.04519 45583.42385 103893.3235 49020.68051 27451.36195 85265.73976 77034.65957 162059.0643 186371.9131 129989.0397 96820.66177 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 50894.22766 75417.13074 74115.584 54379.1575 69705.65543 114681.3585 87228.85503 60115.74202 50066.98357 72613.90371 55570.24432 72307.32749 90835.79719 62736.28652 69170.01494 84134.36482 45367.13245 63844.43626 63791.4873 70336.01198 95800.38855 42982.7015 67329.21985 61372.025 57992.81225 74574.85155 90496.57887 45151.3358 Decanoic acid 164952.8744 105412.1596 103298.9012 150296.1553 118588.7 164407.3019 97776.55978 79024.84821 205276.455 98715.82561 96809.37262 133658.5532 140086.2915 199542.491 149728.0557 152712.5617 177059.6574 104422.8869 92688.41172 170326.2503 140209.4823 114502.4358 184516.3684 94046.00442 100214.5692 132817.6774 117094.6376 110184.9648 2-Quinolinecarboxylic acid 525512.7576 23078.18504 538033.0078 943701.1662 482550.1229 103971.8447 46376.43258 424613.3753 2004067.75 69075.37651 380549.8647 492334.2739 68130.85542 2186223.251 882967.7813 281642.5841 605587.2246 225531.0688 51670.9334 712398.4778 52320.95685 42533.82497 792726.2491 205991.5952 795029.7509 997980.3452 388830.9903 554234.0743 Nicotinate D-ribonucleoside 129882.7298 70190.82899 75871.30054 113838.372 66255.30171 70968.257 62539.77244 47465.05625 95989.44845 81042.21412 59374.61968 68934.779 68952.8376 108343.4546 71644.60319 78821.4975 112210.6604 57989.80987 53081.80072 73073.49109 70359.0651 54228.4698 99636.22244 71216.21175 49715.24575 79370.76745 74615.69539 73861.06076 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 2325395.384 2486655.898 3813809.429 1949956.783 3687109.701 2604578.591 2505200.525 3027309.61 2156214.527 2524568.986 2751082.157 3760843.919 2618662.135 2496166.545 3330066.404 2736126.089 2576609.924 3242248.57 2405929.576 3068571.861 1840590.987 2833648.101 2350355.695 2852370.31 3543988.595 3625649.003 2875102.157 2891303.81 2,7-Anhydro-alpha-N-acetylneuraminic acid 2325395.384 2215578.587 3813809.429 2196398.598 4457846.281 4063079.929 2379657.126 3209735.667 2533058.653 1811807.091 2647436.062 4259306.352 3651988.381 3019278.249 4325613.695 3962497.887 2211583 2710933.477 2149040.378 3402971.172 2641702.091 1930593.563 2177046.284 2255839.068 3139077.876 4975463.203 4166165.05 1982162.119 Ala-Asn-Asp 57383.61575 55217.85986 73223.83615 55112.75092 45295.392 56426.94797 53284.72922 53649.0893 70685.68354 47827.01704 60729.81878 51552.15961 63900.04846 72283.82437 45352.89298 56377.00456 52341.50453 54340.21531 70474.51272 48644.71003 64303.0735 46233.81215 76492.27938 44959.34404 69107.98799 55157.94295 58837.20139 39971.21807 Glu-Ala-Cys 262857.0851 199682.4359 188900.7305 265148.8498 241166.2385 295348.4945 206029.4895 169757.2151 213018.2027 164019.0836 164187.9856 258161.7904 287800.5596 242546.2478 210653.2953 263540.7146 237741.4914 160155.3848 146757.7499 244683.7945 219261.5844 249182.7526 224993.4346 152957.5935 211075.8201 228860.5785 294946.0597 193558.4058 CMP-2-aminoethylphosphonate 910494.1424 830677.6196 991925.5135 951947.9625 718849.489 547218.7727 807971.244 875743.0751 1099560.384 758371.7461 822020.8205 718395.2488 547135.9668 1157455.546 648250.6767 546364.1933 907061.2944 806050.7771 890975.5332 719434.4695 549721.286 800172.0078 1175267.49 756585.9969 872547.7384 708585.4719 490619.4668 709666.1454 Indolepyruvate 50866.92494 43881.15419 51522.55674 50955.41789 21264.4828 42489.53479 38422.22368 39264.62855 83520.13456 46860.43492 42798.9092 22441.41842 43033.93299 86125.60409 22551.99888 40971.90666 57489.26749 37990.69428 35424.53566 25846.23027 48907.71234 36104.87408 54066.23111 37160.21215 50526.56198 33323.12667 41143.69062 51770.01624 N-D-Glucosylarylamine 221641.9941 205620.8184 295607.8285 272419.1789 231266.8045 248951.3006 184151.5273 167180.0483 219498.6934 217753.0301 209714.271 269326.3998 270024.8244 270314.9304 230924.5452 310058.5055 171298.0681 156175.1579 198259.4622 206215.7249 294020.8307 194910.1974 262644.5416 247915.3074 272528.0048 274389.8176 242696.9298 208639.924 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 118765.8538 106079.6711 85583.22632 113406.9465 46500.61514 30481.93096 79368.59478 107668.7551 105861.2694 41220.51567 61335.54297 76691.43721 38144.53597 153426.2095 48786.06109 26573.34759 101429.7445 72824.95251 54701.26386 57596.02038 34090.7149 66897.79099 78179.65366 59389.67449 61392.45261 46411.06582 33685.70307 65437.14789 Traumatic acid 104314.0454 82925.59132 56820.10357 151606.657 48268.11353 42464.73173 79220.66564 51229.03282 280237.0225 52112.11574 51536.98815 49594.65348 43016.49175 312337.6298 94101.05143 49401.88548 90433.1333 50010.94639 40328.03755 105784.939 48436.88697 68675.37347 89572.35268 50174.2477 99895.99446 120315.2236 49981.38974 48223.26916 Polyethylene, oxidized 142128.0761 78682.32076 97802.31266 120728.9807 43395.56311 16457.25775 71339.3808 76069.44194 135541.3514 49296.94118 46594.33313 56324.05052 20103.17758 132656.1367 47479.75946 25032.70875 70750.69388 61610.23022 46151.66053 54703.52237 15475.07498 50544.35016 75034.18985 37480.88198 59848.99007 61239.73562 35969.20142 38903.07836 Glu-Ser-Thr 70349.09206 303998.2228 170322.383 121223.3238 134793.8476 418677.2473 169296.4472 270595.0633 83405.90491 127538.7122 59277.88357 115867.0859 338566.6296 84369.30306 97599.50798 304811.6996 192349.5836 289148.6084 72798.82537 63236.30835 221080.1653 298246.6341 111910.0732 256414.4551 55891.55955 99673.65557 171155.5681 414290.0184 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose 45260.81437 61397.98533 57565.47327 51669.05702 61862.7102 52610.79848 53151.27894 51557.82245 47195.82804 66320.64588 56938.87842 53291.47099 50570.28999 57854.76136 53740.05294 51121.37021 41158.86344 69149.56748 62870.07164 55680.42958 60307.15275 68237.1217 58521.63983 49606.93912 55459.34415 69611.63772 57205.92934 61757.72827 Sucrose 32337.54381 29125.25194 21443.90805 29886.53658 518841.4158 66338.42998 25288.99394 19630.93531 46322.91152 22432.60139 19629.47433 21146.34645 38656.76187 49684.2781 19891.07985 30359.10546 30551.46305 26940.52636 19454.68906 27975.20426 168733.0318 46859.60432 39269.41877 25921.30489 20309.30932 23837.40538 31809.3123 56416.265 melibionate 155786.7969 168192.1253 208152.6368 151154.1448 161977.2028 164933.4406 160913.1946 177480.5236 156997.3752 133252.9487 150938.3367 151755.2548 163117.1909 170738.0182 117081.7743 162491.2735 165980.6972 167752.7407 164722.5083 143737.6878 135514.0214 195815.6042 163622.9458 148210.0061 159228.6258 140846.7411 142021.4431 175842.9187 3-Oxododecanoic acid 459043.3207 783622.6376 30447.10835 599678.8647 390890.2565 140025.8036 267499.8562 480584.3982 610887.9355 931347.0049 444881.468 195825.8824 267917.9173 123190.1757 466852.014 144545.2116 402789.6639 54966.09906 154758.4336 344010.1722 457668.6955 122316.8172 168437.5016 728944.6658 97220.63819 215167.1271 555750.3727 539306.8602 Dodecanedioic acid 247716.8047 75426.54903 59216.90805 202564.5458 69027.26209 52966.45031 64965.30462 59905.08573 262781.642 52562.42207 37965.60485 66957.49216 57935.62064 240437.1264 60544.61488 42776.0037 266670.1728 48094.50392 41015.62974 88578.46853 52991.96162 59655.20487 297908.453 35103.2072 35069.36418 43393.90925 43046.82583 39047.2504 Dodecanoic acid 306110.5581 312927.303 250927.3795 237034.4787 235380.8386 359680.7344 244125.3616 226225.5656 255829.0353 331390.2083 421209.5483 241850.5422 223687.5083 274659.5404 274369.3046 288819.295 274492.4394 295057.0913 287983.8683 300249.9926 262620.2239 227802.7373 303334.3241 218714.5934 232435.7685 193319.4471 211769.7957 229777.253 Galactinoldihydrate 245985.7998 194313.9005 249403.236 285617.761 190538.4666 167158.0527 207094.5692 229588.7446 247529.5791 176018.4005 245892.5519 218628.8362 148435.7004 292281.2191 269819.553 192097.8401 283525.3384 209059.0101 220787.8759 225709.7559 132624.727 251573.5786 270976.1975 195507.1338 266007.4808 229650.9364 186238.3997 234279.3509 sodium dodecyl sulfate 341622.1073 1579023.564 250526.9112 563423.06 85878.65573 106616.3628 517476.8501 217400.2926 321704.1442 253056.9884 243310.0238 227751.5721 205233.8909 335355.4378 194429.7547 233749.6283 245321.6497 229877.4808 238358.4157 326178.4039 180729.6438 246872.889 323055.8961 375618.9581 179185.5606 113578.5599 161464.8827 260607.9306 alpha-N-Phenylacetyl-L-glutamine 328309.24 726967.5955 363444.9828 397591.9739 112805.5521 176940.768 620814.9605 385015.9105 291464.985 427635.2611 196405.343 59869.39215 208280.0983 261754.6546 105975.9769 165016.9677 296285.8302 516634.6603 347620.5375 114966.047 199359.7243 613266.8736 238096.9751 448323.8169 278196.0116 93076.93985 196685.7596 546943.0691 2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 76972.0503 88738.02097 69263.15502 53866.5359 46510.9894 52832.74277 109857.5365 52969.86711 91352.23581 52734.80679 48318.68354 94863.5261 68347.29454 91420.0686 122294.2357 69341.15829 92984.48661 115828.2409 65527.62629 699191.7607 58781.33308 81963.38627 88789.10598 57967.81019 47809.16481 80862.91043 82190.24265 59168.58746 Glu-Ser-Val 118938.0261 61031.16153 101315.8973 53799.7431 28557.88312 11091.51788 123898.1297 137783.6052 128349.0762 92596.00113 155991.6906 83080.58141 42985.90166 126928.1282 125710.5553 58487.56601 81471.06558 88956.01643 106266.2455 43626.52205 21182.28964 43813.07053 74274.07249 75459.45187 115780.2037 67222.77637 30841.14063 35800.45968 FA methyl(12:0) dodecanoic acid 86785.38577 54799.35953 48221.722 76523.34897 39547.04119 41245.07196 45456.74693 37221.7751 80618.79622 62428.98091 39418.05741 44703.59668 48327.06473 96048.43005 54206.8666 56581.96459 108525.2762 46669.85788 54692.70654 71095.92943 71162.17694 65340.10673 99992.62344 54079.69003 54261.2954 53080.94864 50926.06659 51637.12168 Dide-O-methylsimmondsin 0 78817.75906 42062.69059 46893.29177 61547.87492 76193.95258 62164.83531 49130.06357 50305.96777 52545.17474 37942.82652 69145.89767 78768.29133 63975.17422 54089.32179 62926.7229 47123.07539 52038.74958 49429.66527 60899.04543 94261.30914 81176.0833 55854.1582 43231.30978 44680.1527 59991.72484 79596.18669 84246.19128 alpha-Irone 309544.4708 346319.398 268163.6036 227629.6387 269394.2345 269247.5815 289386.6091 197142.6211 205453.1387 244202.6902 197861.4012 260657.1562 270263.6645 169725.2355 222646.8414 240241.8607 307277.2863 168718.2012 188156.1555 258887.1393 258608.7851 206904.5861 352291.5532 241782.7741 170899.5326 224777.5921 272587.2694 282923.2772 7E,9E,11-Dodecatrienyl acetate 89628.78353 67421.78991 60164.20544 68247.91708 339516.8615 86155.32323 72252.32521 41052.81263 98725.9084 46232.50431 50315.56935 368041.8825 101529.6131 96013.60537 591103.7965 90392.11537 78860.04535 59251.04267 55188.63654 961096.413 80919.56631 53390.40878 88780.94773 45887.93712 52133.79274 708208.6976 104803.1724 56748.70052 Ala-Cys-Pro-Ser 0 50377.51367 0 0 56582.69262 108296.672 51558.23759 31380.81849 0 0 29166.89862 63902.06431 106977.623 0 37988.07219 101983.3197 0 41364.31771 53640.45703 50732.70473 70154.11502 21501.76328 0 0 0 11303.70967 115687.905 0 FA methyl(15:0) tridecanedioic acid 220536.4426 1243489.911 0 439406.5574 117939.4656 55391.27808 137240.6472 748698.0083 471156.3017 1042680.205 514840.5293 99795.16593 140113.6637 198114.517 64149.02876 11757.28135 239093.5019 12730.6392 122643.6417 280308.2454 530668.4534 32426.3347 252262.5372 1053112.761 11501.08747 32996.09671 259820.761 431965.9497 Tetradecanoic acid 879852.182 947556.2446 758195.8908 836953.3183 811865.0106 927896.7532 835595.0601 711873.2537 995627.8617 887610.678 786456.8808 834510.5707 831199.7543 988268.1896 927348.965 1117120.571 912419.7572 943971.6827 889834.4685 1250591.784 879480.3184 904511.4156 974219.6563 773434.8392 824226.5634 939729.7052 938689.0745 1004801.019 ancymidol 805699.7132 652714.2414 604595.3824 838129.8216 560566.0027 581615.3832 636561.563 428291.6953 1136503.703 632958.4109 487956.2099 557447.2099 580845.2542 1064236.586 593658.575 549830.604 696924.1116 507218.2786 589152.2952 777444.7542 590060.741 491903.8208 1104657.593 543322.3772 387059.6317 625282.6048 612223.9273 609111.9955 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol 369980.9957 304875.1707 359444.7586 483862.2544 323226.9053 316337.3257 390141.5782 253077.1156 543016.9889 329883.4472 247597.369 271199.7613 377083.277 745170.5748 324961.4198 374559.8764 386550.1815 274851.6949 318232.6364 432908.9838 489614.5432 244778.3314 571138.8568 320144.4928 250987.0262 358695.5122 361898.9285 428243.9294 UDP-glucuronate 60992.39843 74988.55136 76822.44292 50169.70676 69787.12323 57200.33591 84169.26686 104178.9637 62237.56137 93789.16461 104729.2758 86909.69535 72390.61696 71379.30575 136734.7384 70735.79635 50783.94923 110257.8835 77247.2694 79039.83929 28263.87261 61970.41914 53078.801 85736.98706 100535.0187 139952.8559 60622.45733 64389.96316 UDP-glucose 1720310.17 2567791.691 2450735.301 1618492.694 4272531.788 1565416.588 2584936.212 2518154.199 2034310.732 2680779.274 3171780.559 4302708.711 1653298.981 2020275.796 4873700.168 1500029.932 1681773.525 3358988.949 2927828.742 4335019.642 1074378.8 2973221.375 2020012.079 2770344.387 2988990.93 5237708.022 1372749.834 2628168.116 Tributyrin 88622.49803 60244.33812 80408.15812 85027.07503 40598.92382 15006.75941 74917.15602 81416.65265 72162.20803 18020.60242 37170.19961 33402.14799 13854.42173 89843.5151 37137.06588 28627.70516 56760.29964 48659.02154 45086.52567 38428.66974 14130.66826 52308.69171 61054.59029 25707.00816 48773.996 44491.76151 27414.53795 40586.37654 FA methyl(14:0) 481618.1251 600658.3862 486813.1611 478547.2149 492656.1455 485524.98 564373.3522 495681.5621 627808.2624 499809.9402 446239.5359 477070.6187 492513.4331 721498.7126 600290.59 554854.1463 489449.0717 512187.9359 469597.1354 811052.3465 474402.1852 500553.6887 611330.7407 471793.3454 516578.1953 545546.0018 497648.5302 617757.088 FA(16:1) 281396.2539 423676.5499 241879.6894 256383.7752 349508.7886 257622.4732 387023.5007 262348.1885 326442.1056 295773.4558 308416.6029 286784.1391 266925.5965 347363.3097 387505.321 359957.9543 318905.3647 286203.4035 280644.6878 977696.8393 257919.608 307090.962 329173.6699 277710.7761 289985.809 330432.6376 328161.3956 377851.0629 FA oxo(16:0) 194984.7331 148408.1517 118100.3287 168510.9205 77016.45554 106848.423 131377.4494 85870.10646 206270.9758 122056.242 102468.968 77117.63297 84637.14655 199890.4359 139280.1834 84245.51863 168957.5058 133318.027 126702.0417 150213.2004 86386.77792 130324.7471 200728.6913 95873.37641 133969.6575 97401.69941 68349.77842 114280.2204 FA(16:0) 15509452.98 13910097.11 12552867.47 10177949.47 14549578.17 14464095.85 11946328.23 11714394.95 12535638.14 16995389.27 10568231.88 11686936.09 13527888.42 15824330.9 15277854.49 29654510 17061046.56 13846378.5 15166216.24 15874505.76 13771718.9 14071704.6 14625863.95 18523747.97 13636668.71 11917859.43 19063054.58 18224411.65 FA hydroxy(16:0)] hexadecanoic acid 117826.7363 130444.297 98870.84437 91819.79948 83678.91252 110156.544 131227.7797 85031.53783 108594.9093 122620.2356 90974.86624 79623.78261 82573.73025 131174.8809 104417.8858 82525.67401 95960.79967 129758.8111 117727.2928 121110.978 90954.48274 110730.8099 113282.1817 111316.0477 95165.6008 95805.89774 77236.67925 128102.9814 6-Methyl-griseofulvin 94968.98265 97871.34531 25452.02533 79741.40582 78850.69819 47762.68468 88552.64364 63656.67016 66696.17305 95928.66353 94797.76105 68830.63099 79069.34466 81655.28871 63538.20145 70294.11083 73891.19782 72691.20488 89627.58211 92459.19128 118389.9506 113065.4298 51740.38823 112308.7923 79347.7822 71293.71014 79652.91701 101968.9594 [6]-Paradol 198971.5359 131258.1476 129024.3649 179508.4305 347950.7286 555258.2711 137131.2107 116343.7989 115367.1156 135427.1874 133042.334 441832.3686 461871.6322 131683.7738 428540.3759 437546.6719 169486.9268 166032.1277 143863.3877 490448.8617 378509.4512 168574.9716 247913.8983 139553.6622 103350.1425 407536.2756 411385.4486 128898.6218 Phytuberin 698642.3305 342103.4365 515565.8635 433909.2569 1421575.672 610375.2278 383689.5772 293137.4375 474317.5857 372585.5884 420193.4847 1584090.075 626216.63 553073.9233 2315248.034 588212.2311 391480.4776 358444.1394 349744.4879 7113624.435 636669.8278 418634.1582 541721.261 343273.7677 425563.1838 3127078.514 547191.1401 369318.6888 UDP-N-acetyl-D-glucosamine 2337535.189 2427919.654 2515817.772 2211734.288 2376445.105 941557.6301 2540488.606 2700272.198 2321475.96 2310956.335 2361892.804 2385860.745 920364.882 2465893.969 2479291.865 823536.9628 2300729.52 2646214.533 2227695.465 2505029.22 697671.7323 1576204.585 2206446.04 2263885.071 2203317.212 2793773.092 853576.9161 1578410.879 N-Undecylbenzenesulfonic acid 1773891.49 963018.5626 1127394.801 1123481.76 963941.7441 898109.9482 852359.3199 1179542.294 2066907.922 1474285.197 914030.6564 1168939.373 976403.3096 2031106.919 1070994.976 3049052.246 3294841.706 741431.3539 1725795.693 864588.4053 694140.2701 1204510.75 2364062.921 2122448.035 1397284.866 700036.8298 1464480.008 1464035.216 FA methyl(16:1) 144379.7703 167193.7458 143409.1146 164078.8926 180540.5626 160455.1969 195826.2127 154511.9888 182242.574 142981.2703 165898.3629 167037.9726 164899.3627 232435.9955 172867.776 182584.712 142503.7129 164756.4167 167562.0927 264578.2919 162314.7936 170627.6983 180981.9443 143699.3031 150878.2354 194612.2012 156784.5787 186038.7778 FA (17:0) 1073139.746 1278658.308 1353681.597 1108379.745 1515721.774 1326918.939 1242513.99 1098045.802 1272083.615 1163023.14 1137818.401 1488092.138 1231476.18 1476834.005 1228252.21 1441236.447 1184238.684 1110975.049 1141222.928 1525404.572 1347381.278 1349058.551 1268019.844 1152977.113 1027068.651 1541990.597 1507998.702 1397284.925 Kinobscurinone 109099.8913 82243.83826 143496.5906 92015.83973 96895.28101 67929.31824 92351.1964 129146.2079 87159.3457 116447.0418 134539.8729 94566.08603 75760.44991 99252.23017 139495.9503 70094.2679 112484.2797 145164.1472 124577.1587 93285.84571 53218.1699 109624.9801 109656.1863 121842.0698 163107.4549 136775.556 62149.41807 127851.9305 Dictyoquinazol C 61847.11012 47529.63662 45128.617 68587.54778 56808.1353 47963.56455 41956.03259 35503.22687 61299.48879 53605.13617 41240.03229 46181.75582 58225.68615 63012.00506 64952.36606 47192.60874 84479.37948 39618.07909 33438.39381 60871.52198 54790.7387 34157.07992 45783.04249 45182.42089 34742.38684 60447.46415 55441.08559 57357.86783 Tyr-Tyr 143001.1687 151598.8204 118135.0634 137130.0538 102813.4223 129981.7561 134116.9195 65467.2813 101210.812 176673.9894 104509.3203 116063.6571 150493.4722 83461.73147 96831.51712 135177.072 156814.5428 89176.22476 125141.9093 141013.9287 180932.9918 135893.2985 176898.7432 147146.0934 62933.46685 85170.47061 138296.7885 152896.4279 Ala-Asp-Gly-Tyr 56899.54546 60382.16453 62188.07019 58860.56039 69198.75223 37094.81292 58069.7306 48982.39195 49648.04736 47560.59934 54753.73031 65228.04609 38955.60114 49528.80336 71105.59058 34799.26327 53982.20053 66435.30923 59611.3538 59758.07089 35911.2704 65555.58666 52599.81746 46395.66436 56177.18999 72781.55756 46248.94374 55121.462 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 208292.3879 294641.1602 270704.6434 220391.2163 326370.8395 207159.3681 258349.8919 265284.9399 334716.9955 303127.5024 262011.0076 237433.6464 230143.0837 281843.8237 251831.4161 222947.9775 264305.7779 315637.7489 265407.753 265873.6125 190183.9383 329121.0283 278854.0878 295810.8485 222662.809 236457.6656 245410.7869 346637.0495 2-Dodecylbenzenesulfonic acid 1782291.102 880437.1281 1181994.452 1330485.39 881799.0438 837125.5117 941423.2328 979180.4701 1986432.712 1532030.3 775309.4028 1111470.112 818795.4741 1767515.356 956566.3864 2356857.142 3506623.976 762770.9239 1665127.142 795723.6603 638284.5051 1101307.043 2407142.184 2517552.964 1459839.15 625598.9673 1347655.986 1423460.3 Linoleate 642087.9698 793340.064 834572.2784 618254.4679 892960.5512 638436.4393 711936.4367 770657.9872 805565.1215 980396.352 1073969.809 732220.3511 636772.1618 677673.999 674843.2008 628123.3688 716778.2665 952964.019 873599.508 946798.9469 572188.909 916326.6378 714296.3806 828835.9317 660914.2614 705527.5905 602954.298 1015155.552 FA (18:2) 58093.42927 128640.4118 85801.77827 57408.7532 102718.4316 63494.48965 95105.31567 66529.83334 67075.03864 156907.4257 79788.25902 99294.38471 123976.0359 88657.0385 54289.64897 104002.015 65091.22484 150364.9689 73130.94837 81763.97104 81509.55228 81404.38669 70352.13184 105583.1707 95749.63585 119280.4536 78313.7506 79309.05043 [FA (18:1)] 9R,10S-epoxy-12Z-octadecenoic acid 62118.88561 46772.33595 36184.65789 34670.5226 43129.39719 33775.86071 44345.90047 25551.51444 48999.13281 52495.89083 31204.57015 42898.24008 24849.2467 52204.92268 38044.34473 20614.52781 46004.50654 31737.46343 49393.5325 145595.4232 19347.86547 48831.36853 50935.39132 25550.62633 42612.54608 59906.79638 14499.42113 43443.06152 [FA (18:1)] 9Z-octadecenoic acid 3872573.238 4259857.763 4195319.274 3156657.854 4454026.505 3504316.519 3810971.937 3631063.194 3955394.823 4144375.787 3842048.258 4051091.471 3795774.72 3930104.077 4115412.711 4375594.928 4077313.432 4092070.05 4256042.603 6648658.026 3707499.578 4865958.936 3959357.8 4216292.918 3986749.266 3878522.948 4134903.392 4928319.829 FA (18:1) 292389.2189 386005.5974 370900.529 323988.2682 398734.7333 539476.6827 409048.6858 292045.6836 299880.3108 448016.9272 349724.2386 411357.9701 453958.9038 299113.7036 313872.0866 424508.4944 289198.5465 452201.1923 374971.1365 488518.5164 490053.7532 432079.0653 324063.8324 503366.2118 385985.908 553668.6536 430797.7881 414015.8064 FA oxo(18:0) 214147.2064 204577.6819 159192.3063 186927.6041 97422.02014 108600.4636 186820.3814 121571.5554 322706.712 192583.3624 138022.7178 139821.0848 96957.90476 284860.4994 135507.9611 151373.5989 259409.8408 186934.645 173240.3398 316521.6947 84879.57982 203745.6193 261847.8841 174884.7044 177795.403 131356.4486 127861.7482 180569.0579 FA hydroxy(18:1)] 92791.6352 129107.9053 33892.20645 85553.72755 37664.24391 31133.83108 51180.12217 88960.58939 108642.9563 104548.4035 65106.60519 31380.28077 38137.00211 84693.93282 35249.9814 28047.71702 81364.17207 31687.8712 55586.09695 64460.39825 58359.36728 52924.19659 87477.39795 109789.718 37349.51108 27607.89502 43909.81288 66082.40315 Octadecanoic acid 19533131.82 19663038.51 19244043.52 15460176.42 19536053.32 19003359.97 17435181.75 16716758.19 16689012.22 22224739.81 16186785.53 20737185.38 19195998.1 21173400.5 20261189 34476966.73 21800226.15 20178563.78 21415259.04 22708373.71 19219871.43 22977846.76 18557547.8 22533217.23 21700660.31 17693999.89 24880089.62 24630021.68 FA hydroxy(18:0) 134587.3019 167244.0707 155170.7056 127619.1867 83692.60613 76976.12811 173339.6966 118929.4547 130023.7827 181670.3751 136577.2571 115882.7078 86367.89205 131554.8297 86102.01066 89720.67148 148996.013 165343.6608 181550.2941 110827.8086 69481.28355 179658.2898 151951.0543 143180.8787 150431.8886 91694.96739 693975.171 172887.7531 [SP] Sphing-4-enine-1-phosphate 71955.42581 141078.7594 120511.0876 89059.42324 101966.0417 154064.8123 181494.9574 125006.6929 56696.86594 122174.7739 73458.42952 143164.9449 135632.3027 90160.1642 110658.4672 122750.4738 46989.66065 100754.1177 93841.1824 132520.779 138465.9671 174083.5041 98393.70591 101232.4644 69056.38953 97331.05136 123780.1651 133785.8034 [SP] Sphinganine-1-phosphate 173685.9836 281547.047 325144.3939 179040.8809 507376.7922 1030944.588 309250.0283 316610.6511 238526.5981 258551.7285 296582.3989 482186.281 1006285.017 247184.5459 608838.3611 1066533.449 210739.8562 283325.2142 340829.9256 585995.0114 1394439.696 343932.7219 224091.1623 252022.6829 354262.2552 590791.095 1130897.316 285136.6241 Phenolsulfonphthalein 7754726.489 9273398.075 6746475.026 7923340.413 9563103.025 9155464.927 10896988.59 7408563.29 7853652.811 7443054.903 6956304.526 8765202.067 10580471.39 6735423.628 8589695.012 9069097.72 8093060.546 7674762.23 6085282.774 10037243.55 8399235.151 8906142.153 8177902.422 7556200.055 6470509.487 10089966.88 10652883.44 8334045.098 7-Hydroxy-R-acenocoumarol 243014.5873 69388.79812 174683.9341 311864.4099 171857.66 66893.22158 71578.50286 152519.6809 618802.2842 95254.18625 160160.833 122446.6995 67189.71894 906898.6258 241023.1947 101486.9598 218722.9814 76787.65385 69766.51462 163705.0954 56179.99395 57990.62602 206667.1927 115554.3951 539208.5093 280831.5394 117250.4119 138630.8354 Melatonin glucuronide 88579.0663 45669.5502 79073.8284 71728.86238 65532.88719 48923.13024 59248.90711 43403.21842 91603.64476 71470.63695 47706.15564 41807.95395 59580.33484 103363.7122 77315.38476 50047.49075 92246.45621 48651.47569 61244.92007 65091.74132 68590.35454 48249.85658 83186.49336 65064.73993 57052.76103 76605.54878 58368.22485 68364.45106 FA methyl(18:0) 165618.1074 207569.9091 184348.1386 187133.156 176230.0793 192927.7653 171806.1094 149213.9162 191239.0182 201893.3086 165277.9599 217619.6132 206834.565 194261.6313 195012.8991 216592.3214 172140.7763 172094.6674 181951.0513 225935.9053 176725.0507 191104.8951 187791.9648 182731.3735 201535.5402 173232.0161 196576.8434 128536.1495 [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 219248.6825 275233.7841 207422.8113 182383.198 175024.6907 210971.0036 284215.988 187438.353 66186.88915 166633.6637 132175.7432 196392.7924 233007.1087 129312.5503 204444.3309 170596.1048 175403.4394 294014.9983 189778.7563 216217.6646 240641.7759 253714.5039 163541.0562 245143.6866 156238.1981 226318.0028 189701.3533 114211.6322 LysoPA(16:0) 211989.6229 222019.8677 139366.6903 207046.8899 254533.8982 206986.1644 255187.9995 164348.8551 101001.5386 147437.2353 104133.8408 268980.6019 233985.5425 118782.6026 248708.6153 218430.9056 185687.2541 229261.2009 176313.6928 275416.6241 228976.6287 181169.5647 129899.4435 132604.7883 122612.7771 262951.7571 232410.1297 142748.498 Sanguinarine 345201.2611 223078.4733 367686.0686 325910.4432 346095.9135 137225.056 234893.4177 312002.2635 350964.9949 249949.3923 230032.4702 394626.4108 249275.292 389841.0282 317747.8792 257849.2034 302834.8751 238433.5032 191616.2119 351599.3916 200356.4714 240007.5058 319093.7417 236526.009 329297.4402 417564.9167 235115.3576 254301.3933 6-Methylpretetramide 63323.27443 41379.24519 41033.31311 71803.57651 42817.99065 35005.5523 48859.52395 33091.27351 55938.03153 45668.19406 37126.02248 48419.12876 36897.53709 66529.88893 40306.19103 35675.45631 56241.29681 36850.99657 29914.38512 49769.80673 42841.02365 31135.31285 60026.97714 32306.02916 27237.96783 41977.53244 40297.24193 41947.93167 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine 127984.3649 71916.42967 95708.39964 119143.0645 99224.02468 101774.2807 80494.46559 66978.48276 120584.1074 105568.2222 86130.50453 75429.32942 113307.201 139005.8585 93298.41085 88944.72603 164710.6085 67657.96847 84451.60064 104993.1157 106480.1213 76068.16029 141487.2708 96711.68129 79271.94665 96011.58713 84674.57216 113241.6489 FA (20:4) 238876.1422 200531.4241 208334.1903 182833.9788 262089.9877 163672.3523 155968.4716 212027.6991 259333.8459 153800.9464 203623.5122 230931.029 222380.6548 217988.0053 203514.3817 189363.0528 184706.0616 229922.9142 196041.2495 221237.6211 164158.4518 267197.9021 244750.7849 228304.2165 214405.9454 238041.7173 222005.6311 232773.1726 Icosatrienoic acid 107521.4547 116715.4551 110677.2189 99758.14715 127836.0925 105762.1493 128327.2384 125392.6248 119545.9763 140602.76 104524.0147 108328.3663 108563.4656 108825.2539 101946.6682 119139.6481 99604.38572 113384.2285 125276.2923 138266.2222 100453.7292 156334.7038 118168.245 115624.4855 102519.4244 121104.2791 118429.7742 107216.0336 FA (20:0) 389805.7757 370907.6682 436671.0914 346674.1647 431712.0268 350945.0553 380980.1368 376593.2606 416353.097 483845.8224 408807.6362 399274.1503 443457.1719 393515.9133 420469.7509 609955.5728 387826.16 441155.513 379337.0407 458941.5271 407645.4804 431594.7381 384777.4106 407485.8188 438793.8256 362547.1103 454644.1713 451460.0931 nicotinamide guanine dinucleotide 75505.05358 107416.378 78988.72847 69074.00487 41265.6861 39282.4984 120002.04 77419.46662 55497.49069 94427.92158 65063.27984 52908.56127 36712.93974 60438.06132 47884.46585 24863.02868 58731.79265 103756.4639 73328.45253 44035.95627 22560.2995 107796.1943 57919.18299 96098.52062 66135.08256 43495.52294 28387.48962 85558.47437 Asp-Met-Phe-Ser 644281.0576 724485.0296 505026.6045 554837.3477 605035.2003 642134.6893 755299.0857 589704.9765 645448.7276 825156.1632 596983.4075 597008.0676 566991.1189 584667.4692 616893.4132 572125.1993 655440.7966 792539.1073 610004.8771 632361.4262 611993.4802 912294.7711 781887.2356 690882.9244 547769.6984 596046.8801 559388.9544 832484.8086 Asp-Val-Cys-Tyr 503281.5663 648855.3701 440702.7324 512352.5816 502697.2329 718764.1035 708883.0601 487710.7475 632298.0126 813714.1807 555643.5194 653184.4169 637142.2893 580157.4885 530725.6582 632882.9806 683780.1336 764721.448 443766.3396 538891.0639 633152.0332 771185.7992 680781.0856 758101.3257 514093.9286 535022.0932 542323.4907 768648.1117 Ala-Met-Asp-Tyr 1034306.032 1314824.024 744621.3057 1035967.016 726408.8658 1362565.53 1303786.546 837381.5977 763750.7448 1346143.339 913954.2374 1001086.021 1097918.229 1133985.203 921941.2274 1095079.244 855414.1709 1348956.935 1048590.787 1008241.382 1243019.268 1478062.795 1125167.025 1314747.47 914299.7925 1013289.859 925959.492 1465645.077 Cys-Met-Phe-Thr 112986.9823 140145.9323 73832.52237 113117.6519 105756.9369 153058.6968 138832.5408 97090.69609 87961.44832 170415.9412 107732.9341 107872.8808 114242.6635 70620.46454 102637.8293 107934.2852 101707.2942 144599.2635 153611.9384 98464.95881 139207.3556 163317.2446 116877.3134 140981.8978 98801.23994 59355.81244 92393.72404 162706.6252 PA(18:1(9Z)/0:0) 99243.5585 103808.7955 83918.2001 101158.0279 153372.2779 102736.1936 102658.9026 86424.23495 70013.28532 69068.94195 48952.80358 127590.0314 116833.1195 58769.66933 126520.1321 102901.026 83121.37668 104895.6175 81695.57637 136155.0976 106353.3406 78157.97959 63699.25586 71929.57778 62662.72079 109933.3652 94157.188 48346.75054 [PA(18:0)] 1-octadecanoyl-2-sn-glycero-3-phosphate 227095.8393 282793.6428 133730.8866 218807.3736 322485.1885 217459.8192 261042.7093 198738.6876 160385.844 173815.1008 103890.7569 282508.943 271436.5144 156181.5955 275106.0882 217135.0727 209708.2644 236770.8297 171326.6692 283707.8055 240731.0651 190841.6908 176106.595 163089.7103 126224.7733 309073.8503 239441.8212 141748.7492 LysoPE(P-16:0) 51658.81237 58229.81582 69513.77606 55043.50222 77113.0685 50228.46921 58759.07233 57367.07896 37314.18709 41492.70405 23934.51602 65210.92655 67590.7318 56385.04412 101425.0368 52928.09328 51485.72945 64840.58795 57046.67357 80658.78418 81848.44794 65795.68373 58901.45278 56929.45162 36931.33236 69262.61878 55574.10427 55290.59605 [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 217746.3185 259493.13 249474.1397 188611.4347 272608.0775 205942.7348 257561.3485 196222.0715 228271.2331 291670.4583 244043.1322 240964.4685 275381.1173 182214.3263 201224.7321 240140.4406 210562.8661 235880.3397 218511.605 263695.8287 229357.1718 278945.8551 204735.5072 212726.0251 221016.0009 254036.531 231643.3586 268808.3238 Docosanoic acid 111303.5984 133497.8101 121878.6053 95118.42336 125467.1646 127239.5525 118602.9373 110297.7563 133481.3015 132389.9698 100106.6359 112320.8535 120302.2742 120850.8051 111649.5606 121046.8803 115932.8075 113496.6644 126477.9055 100698.657 141728.8524 126385.5186 150227.5638 121560.1665 116588.4673 92805.19511 107258.2525 148278.0732 LysoPE(18:2) 105653.2674 135918.4193 181960.4844 108794.8719 120466.5689 52007.51273 111620.0361 116861.3991 98473.92727 83995.02682 50116.58413 125453.6694 70082.83431 122304.6423 122053.6853 47108.39287 97060.7222 102619.8565 117127.7752 138846.8006 77267.01037 138926.7862 99760.88135 124012.1199 86937.2665 112510.568 57518.22265 105949.5935 LysoPE(18:1) 458082.9875 366584.7244 768306.9629 580321.1134 572738.1679 225347.0069 395975.503 558398.0977 519432.2429 325769.0377 216760.6647 693387.9669 319068.4032 553057.5789 769987.1457 253212.1999 363705.194 526031.7815 465097.6052 742664.1036 520967.3841 631886.778 363794.579 507347.8654 463231.5719 705692.4207 388774.5721 568783.4364 PE(18:1) 345196.3915 279543.5797 550061.8483 401777.9374 474341.6505 199303.496 270366.8488 359210.8002 479095.3818 232622.1845 163313.546 436695.3277 286333.6056 485163.3986 616899.9702 201980.7499 316089.8364 286860.9218 286330.856 558470.14 336815.7614 368351.9165 281421.3299 346448.9918 317101.5749 524103.3142 242077.9718 350567.5624 Ursodiol 131580.9737 134998.4451 95843.46738 119630.6438 129727.9219 106853.7966 100512.1454 119869.7922 79642.20469 205962.5604 87008.13184 112782.0398 159043.6858 143439.8633 83540.59823 88779.84256 114285.1224 112833.7242 53780.19928 85294.13544 154360.5737 136958.654 141119.8673 146717.2681 49514.50133 185213.6004 96804.7602 191852.0523 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 56059.79111 57148.95243 46501.98002 45130.35859 71902.82637 57653.89568 52185.27478 38687.27906 56362.23025 38406.48162 35363.47039 77371.68131 51195.03967 45101.78079 47527.33883 43251.99637 56032.07798 36266.73376 26032.88039 66965.76054 42080.35432 43043.87209 66044.78174 46465.60141 23857.68587 62583.25949 50710.58334 54097.32563 Cholate 103651.0528 144661.6424 95837.79924 89645.09821 148986.7627 108171.5416 96629.68959 83672.44044 85211.95599 91303.15315 65075.99892 93412.03444 102387.0327 103168.6012 85414.3945 117729.8218 120304.0514 70169.93978 67328.91617 110404.6515 93413.86014 109132.714 80778.60113 70544.7948 56312.61424 93053.35434 106509.8459 91769.40683 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 41633.43361 59328.50285 96165.46298 47389.16485 39158.61751 21344.80461 41990.05099 68366.59899 56329.9708 65934.41613 75758.9116 53896.66187 35027.32954 64080.5827 82968.8364 31038.08442 49920.80906 52575.05929 87034.30609 48699.75137 50549.55059 49746.27633 48639.82855 66492.8377 81096.61429 66713.82254 29715.04554 54053.8897 Psychosine 181550.8126 196574.0095 173609.7861 168041.5592 305184.7667 379343.9226 176225.2167 167297.6474 193338.6432 260132.681 189705.0923 273334.854 348392.6284 170305.519 270001.1415 287530.9523 189024.2062 227645.623 222115.227 387861.7369 365453.1806 186379.8667 382270.6673 205815.7424 157090.449 335149.6286 323736.2219 203499.8308 D-Glucosylsphingosine 150449.0211 188048.2792 96936.75407 156346.4793 285117.9825 235489.5455 167350.3131 127089.9852 141509.2426 138219.1431 121954.5218 253240.8288 284578.3101 178130.5299 286980.5424 239908.6298 152464.6368 135906.1494 120008.0947 303432.8355 230671.2548 138635.4302 187724.3645 144821.3906 115994.8543 281078.899 285494.0787 107575.7007 PS(18:0) 185168.3056 148218.2831 354492.4934 213519.3692 187401.5767 129778.2345 147816.9061 242578.2673 298257.8283 159303.3942 152432.897 225031.5759 170519.128 279928.3972 310098.768 147382.1387 182009.8785 203543.4129 205414.2213 246169.6936 186382.3858 209987.8925 149422.8832 196277.3152 280266.9782 278194.416 157822.9938 245533.7427 Asn-Thr-Trp-His 30985.99066 66097.66083 16688.57309 23462.76281 63867.74923 80542.2394 61380.39086 23608.1913 37750.44771 73352.78778 42513.5058 65870.45456 67049.85244 46995.13145 56267.22031 76608.67818 20513.73399 64274.72144 50371.3936 62020.26582 70050.99856 60959.50938 44028.0924 75191.17452 42563.17052 59840.27823 60466.67753 91293.10949 Gln-Phe-Gln-His 93959.87378 66542.91005 40719.48279 73666.60829 20658.83206 47583.17878 60341.96713 49942.54194 10506.41623 87765.56558 52525.15755 14716.85305 43798.33072 34528.1572 29612.87879 49776.98106 84598.74184 100127.8712 37048.18695 24702.42497 41287.94548 49330.51605 23644.25901 99613.03348 46618.758 31374.95594 35320.52042 76691.51856 LysoPE(0:0/20:4(5Z,8Z,11Z,14Z)) 508407.2759 168947.1586 537702.7692 602585.7804 527287.9411 328014.6548 273701.403 452006.7756 787735.5361 227027.9096 356231.8949 526055.8502 388253.4444 939830.9714 927161.5982 311083.8624 348123.2728 353275.2556 247444.2563 829962.4955 441093.0225 383789.7955 662050.642 340772.2599 593672.9052 882381.9526 395234.8538 369636.9111 Gln-Leu-Lys-Tyr 355968.7171 411683.9479 299093.2884 294717.9671 378372.8805 117424.6199 397800.0928 317626.5187 382830.318 418577.8353 361563.8355 392515.3244 369628.9807 374813.6019 341948.9351 331204.6409 320110.5063 347548.8231 331604.3153 116968.446 375670.051 485059.2835 427055.9129 141336.5729 299381.527 333905.4507 342946.8268 460028.0757 Chenodeoxyglycocholate 52770.35365 104075.4124 50228.52183 37750.04178 102496.2496 66342.41507 73938.46393 47459.12979 53212.81046 56347.29389 32895.62312 50848.46598 61233.73425 47087.40522 46293.59982 40827.05302 55580.80783 49696.0521 27632.25576 61376.18711 38622.49775 47338.17378 66938.93879 57995.87647 32165.50514 54147.51823 43065.72682 93132.86862 [PS(20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 74179.88582 71662.08204 158539.2081 68394.23019 111532.5281 61701.39016 62584.0919 76943.63854 62083.89833 74550.19331 50150.9058 113485.8504 89141.6051 66046.02914 133340.7228 60496.96047 61779.18197 87130.28911 105751.248 117453.813 113610.0244 100799.3899 63027.04851 88566.91432 64010.95524 115652.9209 70383.56699 84632.70584 LysoPE(22:5) 150778.9742 63498.04373 149777.2064 182113.1884 124966.4465 59803.19997 64045.20276 115970.0068 298373.934 57282.45566 92079.77528 111291.6103 54091.5618 339402.32 170904.5021 74622.38383 139847.9495 88124.09258 64185.00365 114860.4469 58802.75089 63192.78019 155552.7715 76668.08758 175980.2469 175589.6547 85447.53039 73236.92964 Cholesterolsulfate 1042823.246 1308912.125 863057.3337 883317.1795 1009809.033 1203934.598 1146244.746 904166.9464 1002116.47 1146039.517 1208440.945 1018648.849 1155561.487 1067569.539 1166494.516 1224193.325 1081366.042 1122663.735 1231569.079 1103556.844 1040841.922 1790239.109 1449961.758 1162031.597 1041059.758 1201664.788 1125087.289 1574796.446 [PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 75361.74433 61053.86203 73964.73873 57885.35642 45010.39872 31053.22788 68658.39369 70561.0742 74345.60847 63587.8404 97581.61018 35936.74391 32649.07633 59248.81039 42594.66497 33376.01718 73668.63296 74405.24169 111081.7386 65979.59913 27231.41342 58513.94537 75224.31134 65878.78122 96079.33549 44368.71293 27519.34478 45685.59948 Sambutoxin 244266.9344 274969.5352 416537.9786 284030.3753 337258.1335 171922.7413 335685.0128 356880.1501 244046.4086 232226.3607 137212.3857 332475.5831 242498.8779 257815.1716 462732.9765 162631.4599 204922.8778 317869.0263 323386.5169 431457.0983 340396.5502 396490.2325 216379.4839 350711.7091 243951.7877 459869.5248 198576.3616 262825.2246 Sucrose monopalmitate 180408.305 243690.6264 416974.4949 151136.9534 24697.15383 8769.68157 247800.8502 439968.6913 308582.951 127285.7559 387814.6044 26430.9758 8342.779928 273542.806 27703.72328 16437.72556 146029.9245 216006.7366 403376.2834 16506.01705 10789.37783 144696.2825 299412.6169 140250.3826 363549.0806 17069.45756 11281.67514 83341.66669 2-Hydroxyethanesulfonate 104572.8068 178883.5805 77614.41931 121231.5773 141839.6346 180823.4136 160414.0141 62417.26444 77483.25253 40261.93418 21397.13052 133755.3245 187219.422 101772.8632 111866.8848 139059.161 80411.92164 73265.5011 38282.72398 143066.792 181078.5833 70874.55045 109195.8844 48423.46909 15576.20109 128982.9759 159646.9935 43410.04669 Taurine 833710.6449 2255853.47 1598072.931 1124922.616 1629553.097 3232704.265 1786308.833 1663964.106 967109.8513 1451510.939 1093724.711 1591792.229 2593544.852 1070563.533 1273398.598 2254188.478 1183180.115 1980799.164 1306175.365 1360182.289 2321717.337 1764646.975 1035665.486 1742941.145 1109705.142 1420501.181 1868374.535 1754834.462 Arg-Phe-Phe-Arg 713131.5065 491707.2822 299329.5533 852581.9462 157722.3477 414237.0872 464543.9713 307455.9108 117582.8935 679563.2 359812.3433 182212.5839 368365.1575 154600.567 183882.4412 327973.6623 939870.088 646085.0016 323985.7931 193490.1151 344415.4612 285354.4088 133273.0003 703649.4755 380316.2007 184930.2999 332449.6848 547543.2567 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphate 309640.399 422512.7868 319803.999 392561.941 412175.6319 385235.397 492226.2574 277506.2198 408498.2171 336063.5045 259172.5929 389057.7461 345243.9935 349828.1767 425173.1827 338759.9505 347249.4182 260530.7192 356749.9984 528604.7134 393300.6651 359439.7906 370883.1347 344041.4558 325156.388 465818.3097 384355.2024 302929.2774 PE(30:4) 113570.9415 305469.4624 31549.06357 98876.95735 46762.84802 80427.65791 244259.8587 30567.9592 87401.97592 159577.8807 79029.48773 43030.58105 107019.4725 116760.7983 19128.15018 100199.9104 69718.3274 93523.28313 125857.8175 83228.09165 163238.9815 140196.9134 216661.7051 152253.0922 42803.32832 48236.67351 72287.57276 103260.8303 Digitalin 140125.6672 154067.0308 95049.48646 108612.6512 73927.31711 85217.72353 170476.475 142020.6346 119622.9199 109033.8177 72880.44797 97105.93466 103120.4507 145253.8225 74183.26585 88514.6918 91937.83427 166118.8259 83963.99759 81147.63823 74425.94899 166579.9401 123512.9515 131314.1026 65557.05046 70624.26164 63431.73374 138963.7185 Cer(d36:1) 88364.8054 154841.0886 55478.15293 85074.05948 72029.6282 220933.366 128901.6888 62532.86989 113189.0366 120147.2294 117204.0012 74206.65499 191131.2798 71569.10022 62986.03897 227846.7748 79230.16274 119992.4048 167239.5911 105675.913 302697.2028 137371.565 102787.7558 130696.4063 87389.32941 85874.58053 181124.2162 109118.5449 PA(34:1) 1114958.754 1220301.264 809683.5919 1010035.549 722941.5579 996274.3238 1272493.421 943718.8596 1193367.547 1241753.627 1021391.853 836910.4901 1003567.631 988313.601 793410.5392 1095903.92 1108575.221 995153.2589 1222099.936 936360.7475 1062590.455 974639.8814 1424913.295 1523023.26 1022592.889 942216.553 1015175.288 979116.1015 PA(36:4) 540762.2718 636201.3676 445777.6576 447334.2057 382721.1892 757924.2005 635979.3309 440042.9748 483719.5975 581797.3322 570632.5581 433195.0814 719972.3126 427612.4245 458659.8382 812013.0007 461703.5903 498884.384 531374.6723 466923.0043 885202.6756 499885.6723 712990.8158 707651.6275 425310.2006 520478.2377 705693.2118 449885.6155 PA(36:2) 488791.5672 521838.2055 340979.2555 380066.4145 307872.2334 472688.7201 580013.2046 370008.7812 558507.1863 521491.4812 434257.4268 298873.4595 434095.3913 470159.6299 376462.3993 466127.4655 392187.6634 455610.0187 505055.3628 325059.5137 466837.1038 488053.5842 685381.0574 673941.9646 421302.0117 320948.0002 377000.9895 489183.4128 PA(36:1) 281591.4253 281637.366 207102.0773 274825.5312 219871.5988 252351.1565 264803.0533 196749.7535 397054.5387 284573.8483 220391.1743 186904.2385 293667.7852 282685.6986 198172.1324 285838.009 279607.3128 264150.2754 279180.5072 219291.1033 312438.4238 298630.0435 444613.142 311636.8501 305396.2281 227321.036 226326.2031 312099.5622 Pyruvate 395406.1422 328842.1552 255918.4577 338512.7214 245409.9295 272460.866 318340.2357 250675.9615 258848.3495 315908.1985 301557.2644 239499.8379 255359.1811 296106.7789 235697.7067 240863.7416 361103.8857 301703.8279 286617.9433 243700.981 285956.0752 372631.0951 320960.7755 309010.7229 267099.7255 255400.7786 238412.1447 315911.6896 3-Oxopropanoate 145337.3144 182827.6995 213623.0362 136418.2415 244109.4115 147345.5954 197257.8424 189336.7578 156608.5509 172789.0586 166006.9193 188696.5174 133232.8029 179149.5579 178238.0976 141026.4939 169477.175 253806.0175 165055.2566 179855.9368 127910.5026 216474.9595 159513.3409 177224.9814 172475.9549 242700.1699 135791.6088 186207.6441 3-Hydroxypropenoate 60813.49332 65164.99472 47500.03581 102529.6857 88916.7233 115076.26 41892.2398 62529.16956 54957.32787 41998.7867 33691.99509 70344.12039 100457.5137 55363.17797 70167.57313 85924.36445 104433.4844 73899.17476 34068.53397 54847.5408 64510.98532 72178.88976 64873.75427 73795.57224 33884.41737 64515.59896 61804.40943 87301.07096 Hydroxypyruvate 17981.49352 46129.0711 58701.18029 31201.41149 67858.29551 85486.86366 45404.58579 54729.93021 46449.49799 44471.61584 33245.88131 63567.77964 82663.44577 57716.50161 61039.07046 77472.94721 21514.24344 59419.21496 41809.70304 58347.02843 51406.09759 56475.39206 63734.15571 53578.58781 38154.69377 69028.40862 55383.41897 52514.57325 3-Phosphonopyruvate 45160.51103 102588.7036 99479.41827 41756.14992 44330.14831 96601.14854 114779.8601 115741.586 45371.33163 76200.46195 69597.43489 55893.7517 89765.9238 56133.84216 48006.44177 67966.39261 40755.67147 108781.3498 114436.7812 50004.40394 62472.46233 416067.2967 55348.32864 66386.92507 62911.14029 50203.13174 55822.34668 311386.7971 Phosphoenolpyruvate 267792.2187 409982.6174 280920.6453 235552.3551 279322.3365 303979.9965 409385.7105 345926.0827 546890.7654 725338.8647 726087.612 289026.6591 338938.0797 509261.9323 587039.5101 341270.6646 372701.8658 567969.7919 663950.8362 425269.7783 273410.2852 497369.4089 615295.7456 572900.6329 630565.7077 559427.2006 311772.3812 556974.9536 hydroxypyruvaldehyde phosphate 85156.22447 66288.68317 71048.65094 77225.03059 211725.0944 141269.4369 83063.32979 75573.55893 181799.4726 109066.971 117527.6115 190178.0504 131162.1598 213461.773 219264.9768 158176.2319 77024.99746 134771.7252 106968.0999 231256.4007 82325.88249 97670.94044 137374.4961 133744.3923 138899.3255 245415.55 187131.0824 111424.0994 (S)-Lactate 2902338.804 3151984.215 4387176.305 3093989.063 3880510.481 2750316.474 2932797.752 3996745.129 9590518.336 6440034.093 11103332.22 3782690.651 2883778.518 10178090.77 6015684.055 4688688.612 6217660 5391439.115 7793750.012 4669906.578 3726722.476 5952762.995 9593308.61 6375626.667 10358623.35 6401413.515 4781612.613 6815186.995 D-Glycerate 110772.1528 92787.86761 83641.03129 110201.7077 108390.2162 98651.29464 70218.67472 74397.71666 99176.98023 90258.07293 84594.92331 108032.0062 90863.25208 116396.985 100216.9778 100735.8127 84384.94338 85930.06299 86042.85753 99579.80029 109819.574 90355.31005 123840.817 85674.32659 83442.29648 113699.5093 90024.13092 82345.29407 Glycerone sulfate 64848.23727 62126.37372 73209.38066 58404.25369 64416.79515 102087.8097 64130.89042 64230.15609 73772.77322 61940.84691 71756.30347 71856.76354 79564.0349 72368.90685 71392.93149 83234.74833 67411.42351 66903.37646 76646.95651 58383.8895 69539.95642 65973.88311 74058.18005 66789.54469 69431.73595 69037.59949 82433.92407 81906.63525 Propanoyl phosphate 1070428.883 11446.57403 9226.20206 818423.2501 4698.930999 4170.262958 6488.49614 8204.146568 8843.508347 5083.21641 8937.447594 5468.578754 3348.790416 8597.710158 4382.873887 4859.516778 1071011.025 5612.393501 8860.977579 8851.526721 5308.211462 14791.01996 9518.111319 10259.35946 8203.590232 5455.668412 3909.868577 6718.661934 3-Phospho-D-glycerate 2780935.269 2056959.474 1977449.479 2287642.465 1777123.389 1488696.389 2339522.508 2230130.312 3124973.551 3391672.657 4098451.623 1933582.019 1692378.33 3451935.144 3157124.042 1809228.853 2942579.033 3549316.075 3269765.305 2266646.11 1195804.027 2580284.165 3165160.02 3340242.93 3599759.292 3490191.563 1642146.889 2877878.192 2-Phospho-D-glycerate 62928.41093 39785.78574 67847.03899 56808.59942 53789.74888 41134.99241 43229.61182 77431.56683 89738.27829 92893.76087 193645.5838 65105.85436 44119.70663 98519.50749 141211.6046 52525.77015 82506.88962 74832.01119 99214.26212 69480.02665 25096.61668 44954.12825 88989.91673 78025.36184 145238.5428 132971.4259 44594.01534 66841.27199 3-Phospho-D-glyceroyl phosphate 1779430.267 714529.7577 2064080.302 1537007.58 1509252.506 1043152.997 812315.9137 2202690.45 2474565.175 2277088.882 5415549.961 1865705.506 1312515.789 2644186.259 4254537.903 1338063.945 2196226.235 1830861.459 2640673.113 2077842.177 570000.0475 678446.1966 2316042.907 1966443.195 4176551.042 4110748.289 1260785.576 1136421.87 sn-Glycerol 3-phosphate 175578713 13137313.94 9234928.93 132699847.6 6394934.427 12002122.09 11381299.2 9054910.687 3212043.941 23532077.45 13109958.53 6425779.612 11109494.96 4052696.951 8065133.485 10364683.11 163319420 21529429.98 10181024.79 6359823.173 8247897.58 10063940.63 3376730.219 29990830.05 11669841.5 7677148.713 8410171.139 20750567.72 PG(34:1) 719695.9099 663819.8869 615217.9009 560656.6144 330188.1612 327058.981 609900.5165 633317.1943 787349.6975 835544.1591 1022147.431 343985.3891 274015.9058 818231.1108 414563.434 282563.6644 729906.2041 639822.998 760320.4234 345680.9327 292343.1828 1069309.389 1094698.638 755436.8329 899484.2567 354266.7799 276753.6769 1485562.126 PA(38:6) 147233.7702 275929.6377 189016.0634 139222.2806 92190.74663 252704.9451 222472.2128 192758.8254 119107.9133 273533.1096 210528.7105 89078.78776 241906.9383 113317.7875 86176.61721 227522.856 95109.26818 224960.196 224455.6997 118704.3753 266089.0702 159351.7708 172720.8745 220228.8948 199996.8053 113484.4919 235973.9617 179842.0409 PA(38:5) 300551.6858 342409.142 209721.1404 253896.4382 192524.5182 361933.0797 356781.0278 252949.5435 259603.768 275902.6591 276380.7512 191036.421 375463.284 254027.3153 216370.1348 356869.2427 200552.8757 273108.5499 338832.6016 212999.5401 370072.9964 301406.4777 374857.6493 301202.1061 229293.7415 227811.0712 331412.2552 260441.0239 PA(O-38:5) 138685.6017 131734.4155 109662.3271 116575.9706 90234.43037 189405.2916 106133.705 62388.81449 108511.0395 106722.4039 125325.1001 103203.1838 137747.3578 142229.1488 131957.4479 154945.0622 114891.1677 111200.1522 105736.5689 165430.2355 160442.3223 120652.8437 266570.0576 182558.6406 99809.32084 111689.9584 145327.9106 129570.4355 PA(38:4) 715748.6352 524034.1977 396453.2179 504452.4717 454911.5171 935158.9026 468022.6331 444516.6073 720243.8681 570465.0027 530800.3152 525233.4889 792080.9175 591618.5666 548791.2703 908484.1781 560695.5282 500901.3433 607443.6033 559215.9482 989587.8593 399649.7142 1012350.306 602119.9408 466489.908 616336.2589 724218.9349 489899.5329 1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerol 65317.23591 108456.9789 105826.2891 68568.1068 103768.217 135586.3648 97535.8738 77162.14569 93129.63215 184681.2145 116209.3416 78939.69707 143358.4676 90917.24098 114053.4254 164774.7428 63801.43319 87997.65336 127075.5032 105358.9456 136854.8604 92051.95792 90443.87795 93207.30492 102437.6884 158084.4533 111589.9835 143510.2637 PE(36:2) 419844.8244 427372.949 305502.0249 369246.7067 468733.4029 352003.728 384209.757 345751.8707 397974.2751 409903.0236 382800.965 476695.8262 335121.2928 395112.8799 395423.1674 310030.0971 397450.9325 381519.3349 385979.4134 548051.4279 341375.2313 546175.6245 475977.4128 392991.8381 392069.7963 463388.4922 314466.8336 449668.2984 PS(36:3) 772090.6554 462254.7446 434314.2491 732430.6085 320304.1393 222845.3868 459573.6328 525033.0472 863905.7737 529813.4479 558011.2131 282814.0326 183512.868 747275.7955 286989.4354 248224.2186 865290.53 513898.1536 577744.9396 321252.5688 224691.4345 756431.9398 1085033.183 658471.227 629114.1892 335986.9176 203093.8281 741610.4039 PG(36:3) 416987.6923 336843.4396 347469.7654 369648.4699 121963.2799 62686.43212 308008.7302 394221.2087 461545.8188 547654.7391 564675.4698 87120.68595 74700.38937 519981.5699 106603.3403 98565.88708 469664.7285 422932.5126 459844.5914 95637.30136 85803.3538 610613.0102 643730.0764 473791.4644 532959.6124 98440.41076 97353.5896 677890.2597 PS(36:2) 3421932.182 2241806.204 1792227.773 3418583.519 1376263.47 1205903.984 2304526.022 2395113.634 4010932.608 2523390.421 2275568.242 1476865.019 1096982.991 3125947.241 1438628.84 1266861.361 3681044.378 2478167.411 2568699.236 1407206.864 1233017.179 4750516.631 5288181.626 3048992.277 2789566.779 1557563.694 1187966.021 4222995.852 PG(36:2) 827771.3291 607987.1076 698285.8793 718540.6868 208686.0556 159063.4485 683371.4441 773660.0383 986775.7 925497.5406 1165273.815 205989.9983 162933.3552 1092468.251 237029.7242 173859.4843 978503.4244 751874.2356 870104.3446 218512.8832 162534.5287 1174762.677 1261257.151 844529.9462 1160439.532 257041.5179 169127.3918 1417760.661 PS(36:1) 2554416.416 3297982.061 2099709.432 2394196.256 3183699.419 2579578.017 3136285.695 3378525.534 3589340.974 3205841.149 3452833.99 2974371.911 2471731.129 2511292.525 2675021.344 2701546.555 2602534.694 3602428.757 4403924.797 2813774.654 2231269.114 3602552.536 4041650.302 4583310.111 4423237.068 3460419.946 2573692.662 3519099.831 PG(36:1) 587918.9648 484199.8011 455602.6266 610133.0843 216372.3356 285918.582 490517.9526 568427.0049 524564.775 541409.4238 742133.7665 218466.248 285659.4784 672120.021 225765.3801 287902.0835 565891.674 520238.7291 537004.2524 204401.9247 283288.8688 624575.6702 747077.7285 494803.1382 687729.1642 223542.7593 285885.4364 720225.1958 [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine-1-phosphate 97541.14225 114470.5334 74603.33822 103078.0187 120336.2076 141096.089 121817.4607 94175.32556 141296.0164 100913.3785 88441.47959 110849.8651 106504.4066 113670.0739 110331.2515 125986.0521 108594.1651 116266.6392 106634.8359 139958.472 111652.5439 134214.5742 126750.6071 105411.8286 90260.02644 123518.5482 94639.22873 118899.9777 PE(38:5) 1079005.355 1062004.896 694778.2652 809920.7972 1060374.965 1164996.559 898914.7866 696343.9236 802133.3962 904600.9469 776281.5296 1130684.967 1083710.356 935594.8055 1033668.325 1127233.694 958810.3104 971262.0293 776907.2437 1259337.266 1097972.044 1059572.749 999439.639 903135.1555 636652.1365 1012493.081 1193582.964 1072879.233 PE(38:4) 788324.5535 687336.3765 392840.363 642770.7245 817117.8011 768895.9481 605953.5869 463138.8543 710988.6403 514477.9416 439217.598 726753.5459 827079.6054 651885.2151 746753.578 725361.3708 775685.5854 610079.0879 477896.6015 969670.6927 806744.7391 683198.1801 772863.7262 520040.1911 481234.1872 724449.4772 802988.5102 717574.7055 PS(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) 71332.99013 104260.5583 99797.36145 95589.33473 67843.59864 110478.3558 107783.2493 85431.97422 79064.62607 124484.1586 110547.123 72445.67558 67262.94974 86875.3851 77541.10503 94113.4088 82106.83907 138783.1646 125398.1903 80010.92929 117315.9859 111428.5504 123229.7597 113285.5993 126571.611 84087.14728 69282.11379 133988.2342 [PS(18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 581505.8151 734939.6589 508776.2552 658308.2827 725082.8391 1065964.53 620471.2513 501863.9924 752645.708 830213.1085 710442.4483 681346.2361 723610.7194 665037.0078 758745.1365 1008284.65 539268.6035 908686.7411 871523.8077 762148.5468 1145162.314 822333.5509 939478.6097 789692.1345 908918.881 854099.3368 646085.4664 1031219.311 PS(18:0/20:4(5Z,8Z,11Z,14Z)) 263510.2471 219571.3928 194721.2933 205332.7226 284998.337 270123.0969 205513.0806 173824.8212 242228.6939 196691.8479 210868.1647 248851.1238 231631.8836 285800.5101 248365.6013 247339.3293 245975.7932 216877.1087 216317.9672 299581.3769 253056.8954 240803.8262 280048.2139 187926.9941 287157.2656 247974.3711 222660.2446 235390.7609 PE(P-40:7) 188895.7639 234992.603 214424.7849 152795.8928 132245.889 242295.0276 244380.3561 165719.5185 208350.9195 250363.9818 206363.1215 118212.0558 264358.4624 175398.813 125809.3204 255160.6838 191064.7647 224700.4972 223369.0509 158683.337 258692.7065 271197.8176 171341.4678 213452.9168 189283.2925 104270.931 267460.1312 243016.5805 PI(36:3) 252893.016 239832.4527 208238.7823 197201.8173 224007.1499 146009.061 217686.316 277964.9611 378315.1049 252550.1227 287971.5891 286086.3524 115179.9799 240800.0924 225072.4671 192773.6814 278884.4512 289331.846 324089.995 247878.917 173791.9157 303966.7987 339250.6493 459384.0882 368641.729 239197.1281 137561.6213 313848.5306 PA(P-20:0/22:4(7Z,10Z,13Z,16Z)) 1669622.974 1724969.247 663778.8346 1517205.026 2113543.961 1901793.755 1772274.924 1303557.844 1028352.674 1642727.916 927197.135 1904517.357 1771297.877 1177231.317 2002623.133 1822718.776 1646757.003 1689464.289 1444230.062 2245961.913 1652820.788 1646433.079 1653677.239 1629439.185 939017.8936 2071235.134 1731877.107 1583464.658 PI(36:2) 364318.0793 335773.8593 344958.086 261737.7068 255837.2979 206832.4113 364792.0549 420114.9289 487361.0682 495860.5277 603334.4216 257846.2565 211680.232 349676.2947 258963.4038 197909.8901 381510.4513 430931.6721 607015.0787 304548.3887 162305.1223 490308.7307 579411.3162 649458.9926 687359.9744 262868.5652 166005.2472 512164.8357 PA(O-42:4) 194688.7184 224801.3639 72703.03216 147411.3428 234256.5336 244613.4183 205133.1869 167523.2286 136270.717 205956.405 118164.9453 228370.7481 236057.1657 148914.1393 237446.8326 206214.4351 225152.3849 233453.5033 170381.5015 235810.5775 201995.5992 194124.8009 208169.4645 186414.9356 102217.793 257927.7944 208900.2409 207183.1552 PI(36:1) 468364.4928 393053.5409 262216.3716 423450.8904 261659.4773 204732.0399 441840.4992 501728.4853 715125.92 548199.7355 626338.511 231440.1055 157915.9917 436114.102 206232.3276 193940.6304 471482.5228 460325.7554 886891.8013 234288.5292 193908.2731 621696.7598 725351.6858 500558.3805 690080.4242 253336.1283 207704.0693 654806.7192 PS(40:8) 862239.3509 217788.8798 183742.7012 861126.4314 226170.5031 205934.1515 246225.7309 241818.2365 638699.1172 247149.293 237111.367 244912.0607 168270.6716 742444.8241 245853.4638 198220.2458 691764.4665 232188.0425 239837.6704 253947.8455 207284.9182 609293.6766 1040458.602 356115.6718 207214.3646 251596.8429 171263.8928 455670.6539 PS(40:5) 6876554.193 7983295.815 5640495.514 5684118.737 6204269.378 7364485.957 7625197.634 6838673.806 6155356.65 7483727.049 7023192.07 5732899.296 6875146.477 5333821.779 5721942.058 7341650.535 6627434.987 7548327.908 8355461.725 5576529.144 6478965.689 8324325.261 9200140.225 9301968.678 8063991.596 6158994.749 6184848.967 7060260.222 PS(40:4) 3269379.885 2915243.163 1745692.164 2655163.873 3379285.368 2745543.13 2658108.279 2277283.601 2922323.633 2471240.287 2460081.043 3050989.398 2547331.242 2569313.214 3309461.3 2630932.832 2918811.5 2679130.921 2820921.487 2957424.872 2206808.044 3278856.795 4197478.267 3290847.472 2918461.161 3332712.405 2252324.604 3107468.338 PS(42:10) 510801.7306 383099.6107 300239.7053 424424.3179 307836.4999 421166.774 338553.4432 279663.3703 375447.4833 334470.1596 395871.1254 251270.1503 333385.8357 420510.0023 267325.7547 351679.636 435740.4961 376390.6078 368396.3009 270675.8061 338045.261 441559.6536 577524.8451 460908.4383 248093.3317 261051.8684 353840.8237 477744.4368 PI(40:5) 86518.93132 154569.7826 130978.3542 75148.31927 117475.5056 100279.1726 126225.0151 136716.8137 135752.5481 179928.6201 170228.004 99275.64513 103370.6269 93247.52808 84205.86926 81014.37704 125418.6287 164215.7272 273830.7956 98505.37921 73002.56594 178534.9609 136986.2792 183685.9153 226819.9646 121111.625 76024.19098 156886.9791 Fumarate 896169.1141 1099751.597 787747.9399 942323.6806 364169.3671 414264.3516 1066052.798 895973.5186 702096.7855 1009965.933 880529.7794 401334.1064 477876.4845 879873.9375 369254.2272 479252.1954 815037.4543 1070046.653 999837.8961 359508.9264 373030.369 889092.8236 734833.3346 791967.6085 774797.573 355050.3517 426755.8686 822300.8472 Acetoacetate 336943.1632 248490.0661 184383.7546 156856.2726 250496.6251 146995.7739 215084.3068 171958.1362 153598.7706 219718.6122 164553.526 265435.1489 159101.2525 187638.1296 220490.2173 126560.9007 308480.1038 230575.5515 179039.1245 259518.0263 144049.7795 188530.5469 181045.5393 212311.8218 161030.6697 298770.3626 124948.0072 160643.3393 2-Oxobutanoate 879413.5095 585824.6522 1154932.723 719031.4669 582193.1737 999276.1045 544980.3953 1013038.871 289252.4637 278751.947 158345.3901 575388.082 836252.3072 531617.7465 516110.7593 680576.4478 816269.2765 455733.1269 886919.3603 370978.9686 537743.0119 354986.7751 428661.76 471190.6721 252594.3748 450325.6409 449874.8597 628215.938 Succinate 205583.9491 235753.3919 259691.6623 198111.4916 89133.03515 64354.49147 201252.6986 243460.3691 165700.3811 144452.2021 165476.8459 89934.07423 66401.73361 143855.4146 82877.95513 61891.53106 151328.3387 166424.8815 174245.2552 76230.54566 52993.97157 140767.5466 127045.852 136523.4056 143969.2017 73133.71818 49111.49552 112380.5144 (S)-Malate 13680508.05 15455663.46 12221073.61 15138089.41 5400165.081 6409996.04 17031589.58 13677347.61 10949804.4 16036675 13511283.79 6401718.776 7784203.953 14561356.13 5398376.771 7629558.399 13634255.15 16970256.57 16219425.7 5756433.566 5312866.579 14338888.87 11480516.86 12990680.4 12259889.66 6246591.747 6341688.847 12179681.05 (R,R)-Tartaric acid 103870.4805 112668.7813 80265.46945 94409.02673 100876.1255 155114.8176 104980.2575 87247.51743 104164.9347 123684.4765 96890.90225 104870.3426 167439.089 108257.5189 99207.93454 170464.9606 105046.8209 124963.3285 96409.41177 109163.6883 135017.5159 432359.9427 81306.06105 121683.1069 101676.1062 113734.5705 151154.2319 389629.4629 L-Aspartate 16972608.92 11677612.39 10728001.27 20613568.56 31421624.23 10078705.09 8959746.176 13044137.07 19030004.89 7207382.019 7290742.244 29858696.47 9446849.457 21173400.5 28064041.72 9285028.618 23112614.35 11735650.07 8495889.653 25840563.18 8626241.506 21107556.9 21545627.53 9783104.989 6506311.643 26760346.94 6867136.015 23006064.21 D-Erythrose 95746.5929 94537.27569 120899.2604 113015.0371 180549.4213 170937.4469 94653.79693 123866.3302 97608.09037 106952.5635 77141.7018 157172.6218 187645.5812 86397.65442 175584.6359 177564.9709 71241.76289 89296.45059 85259.99921 180401.1224 210874.3852 82499.61257 68839.50248 90264.93081 74176.17393 189503.6871 178006.8242 101232.3847 Erythronicacid 466393.576 2413980.363 1618004.064 519824.356 582334.4429 1086271.871 2503398.486 1630201.162 459529.2141 2439998.186 1385050.062 654223.4585 1105726.428 476230.2667 622400.8174 851810.3248 454236.2381 2917784.441 1785794.754 640732.5585 883342.7369 1248052.1 455809.349 2472431.8 1429102.557 615474.4076 840935.728 1121562.095 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 3868389.344 6026283.822 5695794.49 3859852.706 2527286.32 2011668.182 6336855.148 4397917.881 1249118.949 3956787.217 3219044.969 2999669.852 2208168.375 3039414.525 1905760.388 1683683.21 3546878.932 5040110.901 3663002.122 3069882.398 2201115.103 3333208.977 2866539.391 4081112.459 3250328.507 2072472.617 2095046.169 2261703.617 dihydrogeranylgeranyl-bacteriopheophytin 250305.6762 299087.3198 282820.6316 198354.3654 303771.0071 196756.411 330486.1151 295135.7906 268090.5744 353509.9253 359861.1295 304002.7506 180808.4712 231744.2383 245103.0335 192617.7613 217221.345 333111.8627 452361.582 301398.7586 153090.4022 327115.2816 331333.4913 586700.7249 442506.13 314400.2606 159526.4149 337765.5334 D-Xylose 393297.8716 473575.6961 464899.4213 361722.8749 534042.95 337247.1045 500705.0226 387456.8976 401978.9301 424337.6108 329650.4717 378745.0939 353475.9545 448658.5989 446442.9232 401052.9556 448367.1288 487008.0539 335030.9762 318094.5076 224301.4565 479358.2393 344957.5376 419764.9187 342996.6786 309227.0505 270923.7419 445072.7243 D-Ribose 916547.4014 742953.4741 672492.0868 894200.5801 968501.5512 1054949.313 750971.266 615060.8635 609284.3556 699163.514 711062.9975 937809.8132 1079665.31 725152.4244 950155.8347 1004061.851 986096.3192 687243.4672 791713.7889 920619.0038 1194528.819 1075679.174 740330.1727 724357.5322 665301.8026 1065558.63 1113571.312 893531.6255 D-Xylonate 928146.753 1126290.581 1625085.789 1164355.97 1307173.807 1418239.604 1273106.68 1256905.029 1040836.961 1245084.288 1283658.078 1323304.291 1479415.735 1105751.681 1266046.623 1529250.151 920991.566 1136142.214 1545532.926 1376911.562 1578122.361 1907018.337 1037283.865 1057173.05 1424421.836 1472613.21 1478431.869 1609243.742 D-Arabinonate 682018.1355 1139770.174 1012340.029 1164355.97 1307173.807 1922524.921 1174108.749 992548.1778 1040836.961 1245084.288 1283658.078 1323304.291 1882604.247 1105751.681 1266046.623 1920821.041 920991.566 1136142.214 1545532.926 1376911.562 1934374.69 3509902.607 1037283.865 1057173.05 1424421.836 1472613.21 1797161.937 2991419.66 D-Ribose 5-phosphate 341599.6341 1643020.851 599906.1675 323392.1455 864400.2586 2274420.601 1574051.841 522807.1143 684600.6972 2053160.03 1349065.818 895383.3847 2310382.341 674352.5611 1045112.864 2636521.484 364117.0014 1659162.777 1135596.859 955665.1787 2469114.077 1583156.942 695778.1005 1769087.496 1327104.127 1342637.346 2783218.935 1815508.332 D-Ribose 1,5-bisphosphate 12335.48624 26795.84732 13018.06578 13195.93368 36647.35039 53875.67958 29128.93696 12136.52623 26786.2658 82393.83781 67309.56734 36383.38005 66989.78818 29924.66932 78343.13095 54009.27728 18839.33398 59626.37636 35632.934 42986.84798 38956.09068 45906.78627 28622.55097 83176.54625 63085.38889 88624.80485 53498.08966 64248.33913 2-C-Methyl-D-erythritol 4-phosphate 365873.9627 484927.9345 1663827.975 434710.086 331405.2156 198922.6353 475644.219 1317253.08 270262.5058 236761.0792 228283.8626 256222.8903 182220.9759 270022.2175 192751.1168 226629.7343 325042.534 420738.1994 317599.0651 215344.9005 172646.4795 372182.0308 252679.9346 230819.8326 257271.0802 204804.2788 221762.5026 308244.4394 2,3-Dihydroxy-2,4-cyclopentadien-1-one 86286.13524 197287.546 138279.7976 76916.97955 19030.47496 11306.90001 230954.4338 167129.0946 50362.13272 188668.5263 116095.9464 15604.63596 13136.2929 53091.28603 12360.12443 15290.2623 79823.04438 212570.7082 131458.0723 12146.75954 10450.8775 199692.2113 45852.9251 166838.6392 102130.5151 13727.15175 10024.4408 147751.0906 (S)-Dihydroorotate 118002.6579 96301.08614 90607.98505 288036.3526 45794.9574 21935.70987 75853.02951 80558.7711 118725.8855 68196.87285 110069.2011 61590.26454 26166.22903 260358.905 53097.53679 37044.30638 90104.87111 55537.44686 64262.33775 45812.22527 25822.54635 64921.32323 116715.9424 53362.92222 73659.40542 48007.84993 29168.74579 47827.0771 Pyrazinemethanethiol 11698.91624 525622.6964 90442.73617 0 216194.7992 654050.1615 541137.2393 234707.0843 0 169399.704 190895.2516 219126.9117 719776.1488 0 153157.9094 614428.5814 0 495672.8579 495926.5382 178930.2391 503755.0528 350907.762 0 176475.6367 70004.71264 55798.19089 563309.5397 48823.07968 cis-Acetylacrylate 153641.5702 101093.5091 173290.6246 114538.8005 49960.49459 62669.43392 115915.2279 176171.262 41579.97661 44494.3036 39733.08729 48281.06458 60482.82189 47831.79129 39414.91796 67497.90129 93373.33855 44569.89746 52578.90418 41536.88951 55602.13272 52057.58374 43367.03504 37845.25189 44955.54437 45301.05237 55034.1669 57832.4701 2-Hydroxy-2,4-pentadienoate 449371.9514 502788.51 451100.9789 925866.1617 851978.9832 1390082.414 319484.0916 583362.7002 372093.2561 307790.3944 203540.5507 795447.0759 1158373.909 519674.7413 758446.3823 902068.0614 1205920.522 649331.5658 227198.7619 535692.4933 689250.3167 610394.9767 512651.7666 692689.7918 197826.1656 608292.2522 620281.2654 901437.9865 Mesaconate 145838.0795 135252.9939 114050.5428 127999.964 86929.18288 106226.0294 124111.2137 116541.0143 110110.1357 133862.4949 124245.5037 95196.68616 102021.6876 116799.4072 90793.79348 96753.5183 136548.6147 138244.6518 119607.4582 93268.85557 114432.3195 146594.752 111953.8009 123258.49 116659.6009 95581.90669 96676.51609 118395.7473 2-Oxoglutarate 4493066.946 3199452.636 5916990.392 3663591.564 241942.3227 110824.0058 2887679.578 5316319.796 2741230.67 1249988.983 3942065.871 242102.6308 131466.4428 3067123.448 247825.8357 219545.4239 3322922.438 1970042.892 4483840.575 210510.6063 112353.4142 1742090.723 3135402.481 1219866.888 4230022.191 210910.3538 191179.5285 891970.1453 L-1-Pyrroline-3-hydroxy-5-carboxylate 943753.4144 1118611.8 1274401.114 1079589.595 1557533.197 1410509.007 1124384.478 1072590.185 1077581.106 1018687.509 808285.2126 1646527.531 1297897.168 1158554.427 1552372.795 1527875.391 949073.9393 1050299.311 828479.3125 1475757.411 1492985.33 1116846.257 1229854.202 910449.4298 821368.9274 1738241.367 1469764.75 1205665.274 5-Oxoproline 4617597.612 5218735.711 4004634.581 5509007.761 6207082.979 4582569.088 4577028.217 3367571.625 5176492.844 3487490.701 2667030.434 6039115.193 4653869.466 5233340.25 6753729.666 5009776.058 4049044.954 3108530.547 2585087.175 6122361.923 4713584.935 3286380.036 4651317.252 3355193.84 2474209.636 6866043.329 5232117.097 3352845.831 2-Acetolactate 65775.57522 76366.46669 100396.3444 78930.35047 82189.95022 97078.0417 78106.69449 69037.67355 67982.50368 65395.65003 89764.72423 92526.89049 86238.93069 81264.51525 75168.50918 76219.09162 83900.74388 85978.55039 80217.3146 120002.1317 90593.70813 94515.50816 92759.28959 69938.50666 74816.24304 110366.5071 92322.05137 88551.1376 (S)-2-Acetolactate 106964.3695 140236.0367 126553.7103 173506.6209 171782.3612 278821.9426 90472.54419 132695.1253 106801.7608 107774.4362 65874.64141 170338.953 246182.2754 161642.6613 157237.7072 194895.7873 240082.5322 158707.3592 75245.55705 125682.0058 164719.193 175366.9209 136188.2702 167486.7825 66302.75458 138132.6062 137507.5027 210076.6048 (R)-2-Hydroxyglutarate 8705777.851 7492442.833 7963052.49 7408001.199 5310016.441 10694198.53 8152561.836 7788489.612 10043613.69 7063173.091 9096705.919 5029553.115 11260644.55 10772431.83 5078784.71 9500959.516 8822165.099 7505221.768 9829954.97 5824260.417 11501655.34 10420186.32 10379645.38 7978745.992 8916283.39 5275180.551 10933222.48 9382865.402 2-Dehydro-D-xylonate 60773.98811 132839.254 137741.9978 64284.49555 60775.86781 65760.94206 131908.6649 116683.3284 61966.7956 124446.6135 118424.2913 49793.2401 73735.58854 58409.37328 42607.51007 63259.01469 83123.33615 130997.2942 93784.41884 61284.67401 49561.48473 105635.5642 48511.34849 115016.3869 105073.7285 70387.76662 55026.06882 83125.47736 phosphinomethylisomalate 515266.3223 611814.3163 441209.7203 533250.714 117441.7253 222346.1879 563446.6037 388372.7575 475138.7266 526243.6535 435479.504 141580.3718 242448.5499 610692.5502 121051.6703 217649.7306 467885.2577 518560.8583 432365.3911 120782.276 250952.2154 623300.422 602892.954 512762.5033 410423.3674 144566.3424 252149.5898 570936.2514 P-DPD 746748.7945 469123.6063 578234.7755 718452.0323 274845.182 448683.6584 416798.2861 465916.7489 663074.2313 526243.6535 435479.504 297665.416 418220.4332 771127.3065 224502.6827 426745.4485 698188.3788 442986.2268 411129.9237 244525.3831 362044.8458 894146.3361 710964.8191 353290.5245 343658.3111 259257.0607 443208.4411 806673.7525 phosphinomethylmalate 130960.5841 125588.5086 189928.1855 128804.0341 206713.3241 171319.6179 133613.8923 186942.3117 195883.0922 157044.1242 210726.9275 209456.9074 177438.6973 190703.6642 211701.6806 165489.5865 161396.0878 153668.6151 219772.56 217135.5874 179503.845 164338.3198 204945.8646 148233.4114 214864.9331 218480.3194 174068.3126 163811.5507 [FA oxo(6:0)] 2-oxo-hexanoic acid 139539.2046 174184.0929 103912.8408 185269.5807 175791.5 100379.1602 140775.8245 93526.57167 199153.2489 111349.2284 125030.2514 122876.1521 134044.1102 226716.345 165207.9278 150591.4792 175234.7542 101606.4232 123118.3429 151504.2719 110810.2557 111509.1163 222812.2101 96540.37672 109527.7419 161191.1052 162601.7889 94648.77365 (S)-2-Aceto-2-hydroxybutanoate 113832.6521 144106.1375 95625.37342 100743.371 118250.6293 129002.1477 142451.3248 108894.72 115048.7335 134627.9547 109706.9632 120524.39 131904.812 116455.8735 129213.1715 119746.7626 125268.7066 137716.099 115006.9186 112327.4777 115675.7468 143926.6944 131671.6869 128053.4769 106603.7664 121001.8257 119564.3807 148451.7042 3,3'-Thiobispropanoic acid 720927.43 926104.9644 757770.5726 691543.0316 265337.2162 313019.8401 813398.197 612714.5414 386312.3795 452260.3545 490512.3174 319114.9522 297003.8693 419007.8981 156514.9188 197789.4187 453891.7362 887308.1226 558255.9568 238000.2405 291684.2259 537567.9494 513767.6768 441047.833 515483.3691 187294.6446 196069.824 379422.6082 L-Rhamnono-1,4-lactone 60699.48718 125562.6552 83486.80759 66146.20878 32399.86242 19078.94876 105111.5763 77866.31538 33206.25529 57389.58244 41274.37748 25531.60727 20067.0419 45484.63743 13666.75391 22462.3396 34520.97027 84132.74473 114742.0145 25053.87865 19977.53469 78088.73434 34469.957 43562.52952 55133.52693 20227.01913 27511.12351 36371.1884 D-Glucono-1,5-lactone 7062877.592 5805952.607 4886873.885 6441740.173 4518445.958 5045454.776 5736820.543 4520013.537 4809130.682 5997275.441 5602326.069 4528450.076 4915379.042 5325425.597 4555875.551 4519775.947 6738724.777 5933141.103 5494817.39 4638835.259 5217111.893 7026002.108 5753481.47 5597970.058 4975089.121 4829119.566 4463839.553 5564065.798 L-Galactono-1,4-lactone 1921858.804 2757710.24 2643001.821 2040539.245 3199977.187 1914882.031 2596911.599 2175192.016 2148314.243 2384927.678 2218714.165 2628714.03 1796717.459 2328136.667 2206711.5 1756833.041 2269684.613 3146090.959 2336377.203 2302024.012 1612741.681 3003367.553 1976211.351 2509147.914 2359560.163 2593627.814 2028018.857 2495266.594 D-Galacturonate 119942.174 860605.7946 819912.6582 140930.3684 999362.7093 1147498.946 584380.3746 869679.8468 834377.6439 599718.4254 492839.0424 883795.3244 1059201.733 926777.1057 1038918.12 981460.9042 109170.4767 849356.4867 496498.2115 795243.065 809162.1676 705433.0319 899779.3166 805845.5845 554120.9932 1011910.532 902081.4392 770729.9349 D-Glucarate 42523.0067 80230.24168 87342.27811 40016.02454 30003.35254 103714.7561 76711.37546 104052.2523 24742.64645 76210.1376 103194.1962 30831.21969 102868.0191 28716.11101 32667.28428 107393.9407 34735.22162 86729.42877 92020.61661 25473.24 79584.16004 163852.3088 27745.9667 74596.06278 88215.45834 39834.48265 87598.9847 157372.3479 4-Hydroxy-4-methylglutamate 133375.3287 100327.9305 198378.3355 105604.1672 211854.9648 232592.4226 115910.3091 153001.1781 159120.9174 83958.04687 144270.8818 218876.5601 201616.9756 169736.0427 214787.9671 216978.2979 112275.0836 111885.453 93714.92892 160148.7701 134329.5565 133337.5975 144736.1072 100339.5931 145418.364 273344.7885 214972.275 139086.629 Ala-Ser 67689.2003 27683.83523 45121.67007 31905.1716 21199.77309 22797.11068 62374.9744 58556.01089 55340.925 49365.03509 92525.24632 31929.73713 27466.47863 58865.16439 42096.21113 27827.01765 57555.21727 44683.96914 66112.28371 20516.13861 17622.19153 32295.59879 40793.27801 44645.93823 66472.93123 23751.98282 22798.5709 28886.47484 [FA (6:0)] hexanal 178640.1153 307285.9053 71692.36989 250937.9281 198804.958 89670.7224 128648.4096 204099.0325 240998.6816 242241.5748 202706.9439 171547.7091 138585.9428 104484.463 217856.8774 85053.16202 169793.2761 65614.13034 74593.74657 144764.5142 176315.3278 100427.475 84668.43709 296667.6721 79129.44386 148777.9897 231582.1002 220439.1451 4-Hydroxyhexan-3-one 1101570.512 303954.4585 403938.3144 1556818.185 521589.9541 280479.856 377678.5007 367721.1103 2299314.311 202321.2983 277225.7708 489296.9176 325391.1087 2836094.903 872370.8188 337670.4442 765758.2801 193591.6845 145160.2506 710506.7062 256499.234 165875.5478 1099397.59 208038.6172 548546.3903 1190781.608 463359.1236 354640.989 L-Rhamnose 184672.7644 138062.7181 101726.2675 205367.8905 131998.305 178464.1744 127787.5348 92535.1816 118811.537 150669.1782 117363.6848 134876.0945 158845.9396 130731.2378 129440.8333 158577.8971 164437.5474 143605.0313 124327.4164 161727.3669 179650.536 160575.2243 148590.7792 127602.6372 102082.4917 157422.0022 140593.8713 161216.9262 D-Glucose 17996818.08 17516418.59 20571218.93 18552211.7 28279461.8 24696674.3 16950871.14 17286647.68 20917902.2 17082545.11 18460962.01 24870370.09 21689966.35 20876229.96 24064260.07 22744721.27 19977464.77 18912126.73 18676914.44 23918537.82 21868278.91 25471566.56 21309726.5 18122801.05 18947102.2 27710851.07 26351869.57 23096284.07 D-Fructose 1058436.492 799588.2306 1072123.752 963045.6314 1471794.514 1624879.602 833019.6876 1011340.917 1185566.284 880135.5393 1148567.313 1436741.416 1557970.256 1225090.074 1372520.974 1509136.188 1058058.574 848755.7211 1172008.68 1383904.264 1676296.272 934466.0554 1238039.28 890413.2098 1055988.468 1541229.097 1539638.992 972187.1035 D-Galactose 900599.4589 968850.1776 866762.9181 1861275.601 1678752.53 3378454.266 547745.3548 1184356.198 820826.789 661796.9173 363069.0142 1588161.44 2791047.11 1193931.001 1482865.278 2057540.389 2513568.081 1366851.269 374976.8852 1023314.954 1551893.385 1198764.841 1093936.186 1369397.939 329609.6126 1153442.332 1312469.932 1875511.982 D-Mannonate 7106417.455 10990694.01 9953815.613 7923340.413 7035711.512 7243225.286 7876502.37 10004726.49 3535820.218 8199400.276 7290742.244 5007259.216 8615526.705 4075531.906 6513823.418 8277351.093 7874329.18 9962638.186 7091610.371 5164693.567 7793884.87 9796756.369 3880124.148 9382158.063 7408382.523 7530917.309 7989662.582 9653524.981 D-Gluconic acid 19313658.43 20521686.48 21013610.74 17779202.88 23771141.81 22850193.98 19533861.03 17286647.68 17972782.39 18651350.27 17992749.21 22661254.12 22521289.11 20356181.53 21638163.01 22528790.37 17206867.47 20262992.92 19379054.08 23562607.2 22700635.54 23868460.97 19107983.54 19245452.44 17176957.71 25444264.31 22006614.48 20570128 6-Phospho-D-gluconate 246026.631 209528.2973 253952.4581 218421.4932 175167.8064 163456.569 225691.9955 331714.6814 193874.6408 217971.6687 285349.2003 191543.9832 195259.8836 195734.2042 248723.5735 188405.478 255913.6933 291805.0129 220520.8434 169456.0778 83875.10628 182144.5368 193602.0598 219389.763 270883.3684 248011.5459 160718.0748 199892.869 2-Carboxy-D-arabinitol 1-phosphate 99332.17088 115983.0686 143046.3533 91608.42988 116431.0888 100138.5227 143301.0377 164819.9143 111888.9598 128218.3779 162924.3023 132487.6995 94269.26052 107647.9246 146908.1584 91183.14784 102146.3176 157260.4285 133375.2426 119663.2635 55315.94509 107048.8785 100758.325 144941.9252 148127.4432 168608.2819 89315.9901 139539.0534 L-Fuculose 1-phosphate 40921.34533 76759.42559 68049.36412 49494.96971 48414.1483 68037.95524 77955.92129 78835.77553 48404.60739 60298.10908 59200.74341 31584.95804 66676.22954 48217.67768 55393.44629 64852.16298 49107.39609 77011.41745 68477.0626 58442.37335 58046.48277 89399.30525 49175.18874 65400.9903 59882.46198 29181.44203 60961.28977 72355.50981 D-Glucose 1-phosphate 8339988.866 7475597.877 6304083.221 8309844.824 4850585.504 5292791.2 6975767.786 7281921.182 7853652.811 6654478.429 5669131.341 5687506.951 5290802.129 9732334.966 5497946.09 5157326.319 7728508.269 8250970.828 5769818.104 4837954.951 4024807.548 9440510.682 8256536.099 7023349.61 5780671.064 5889416.79 4256570.535 9202425.682 D-Glucose 6-phosphate 1584594.775 964611.3546 2100739.375 1378663.325 2041557.362 3131707.754 877852.8247 1932219.793 1115122.983 807007.5387 1009122.67 1818704.248 3434168.972 1170542.565 1066606.363 755718.6459 1465925.13 930658.3687 965450.6072 1142289.036 688455.1324 778350.8462 1179851.145 789444.3994 983631.2715 1277623.595 789417.823 772155.9726 D-Fructose 6-phosphate 796447.4466 700399.954 1026004.406 862186.2587 1550078.076 3623142.144 896725.4 1049852.069 1040116.728 1117183.198 856869.3142 1658743.229 3684471.939 1030580.352 2523875.497 5920541.276 1011523.749 728101.84 765352.2194 2052345.265 4221120.752 721754.2611 949825.8187 1038596.077 732889.5659 3251637.327 4909473.847 1205502.653 D,L-alpha-methylphosphinothricin 9286.828651 32257.73724 33886.20565 0 31334.18481 95387.85109 30594.81525 32881.14903 15421.70658 33653.58415 36343.05676 36659.29685 87705.18806 11945.0656 25178.39238 83091.36237 6967.95681 33118.46027 35925.8332 24933.10694 78060.03104 22732.47732 9342.970931 37331.59816 40170.88118 30850.19655 71821.13135 26099.09703 D-Fructose 1,6-bisphosphate 775623.4454 1216471.05 880527.1787 717497.608 2113827.268 4592941.691 1460658.282 1024743.214 1002179.337 2904646.681 1705321.834 2358689.687 5145457.06 1157708.327 4924084.631 4112009.52 809085.3182 2103517.548 1200033.794 3088353.417 3160924.269 1194961.251 903566.7077 2563858.725 1474478.245 5843055.22 4006625.855 2462441.226 beta-D-Fructose 2,6-bisphosphate 583281.8121 2587412.441 182169.1171 589953.2864 6101320.524 11309691.97 2662738.692 258925.1909 875996.6233 4023437.469 1834728.496 6017517.165 10731620.98 1339334.407 7671712.339 8709212.89 366806.5998 3434613.183 1131446.775 7118612.447 9155923.002 2358131.581 838658.6372 3827687.139 1692404.176 10748008.2 10162290.13 4189064.614 methanofuran biosynththesis intermediate MF1 14219.05089 15140.14387 6338.299463 13611.38441 48707.83482 74893.00141 21311.74288 9090.794064 20393.10952 35544.57655 28374.3962 58225.20971 73828.42155 21901.69176 85023.4681 68619.80851 13084.70399 30522.35335 15598.74112 59120.30439 48839.51584 20443.41789 19089.30805 34963.69959 25254.8477 98594.7534 72424.22164 30825.6908 Mannitol 204841831.8 31684110.09 35667839.28 171994462.6 36886254.53 46315881.39 28574325.64 33813442.71 29828777.5 26756843.61 31972245.8 38125065.9 45647176.58 31871539.7 31473691.65 43042225.69 194670915.8 27017323.89 33000563.11 36518481.85 47822672.21 48716597.58 27521787 26061550.18 32124844.57 38385743.57 44924330.84 51876419.29 Glycerophosphoglycerol 392894.2235 312814.3102 484100.0896 339399.7893 527048.8209 462121.2266 314290.264 446655.7112 451209.581 312445.5786 483010.3777 509105.6953 404316.7963 447605.8258 431829.9095 391992.0452 423475.1348 320016.8244 510511.1634 554917.9079 355673.605 403370.0881 480694.7945 383704.2032 591248.5038 571139.9705 411280.4529 404177.8946 2-deoxyglucose-6-phosphate 460208.8616 204725.7182 245473.4316 421152.7191 234897.5604 172506.3661 181181.9213 234576.9199 244863.6558 139394.6848 208549.738 256449.8815 182657.2314 269427.8067 296022.4053 177991.1083 546776.0109 181337.4944 221552.2207 259908.9493 152121.0024 347690.9192 230389.5233 170584.6738 224681.8185 302801.734 155551.1635 409597.6271 D-Mannitol 1-phosphate 5366403.878 2921402.03 3402431.501 5153078.748 5839208.166 6949579.521 2739629.66 3429283.374 5971146.58 2857121.908 3151304.61 5927118.715 7135249.229 6316558.79 6380173.665 7047942.047 5945530.11 3236994.545 3030040.087 5189568.49 5430355.61 3122414.842 5864471.726 2774317.571 3095168.786 6567406.631 6239472.328 3128430.246 NicotinamideN-oxide 83612.97786 70808.95491 5604.477737 44788.64441 8297.14457 30864.11392 408895.2956 28326.40379 130843.1302 44757.73894 41010.59496 112532.5233 10572.35374 169844.9163 17496.20418 77528.44261 105030.2451 15000.87934 16522.761 39580.74765 38192.32366 109334.8277 124802.8509 192469.3218 31221.90954 8785.701284 39395.16073 50400.99683 4-Nitroaniline 77139.69022 191877.9565 143892.5054 83720.94181 163804.6093 398290.9264 142582.631 143991.5915 60621.33838 239366.6576 174200.1521 207519.2544 363516.8927 73289.33453 140238.2561 371071.9176 77449.72361 149109.4813 184874.5084 182853.3843 402310.0744 118594.175 75255.98596 173355.7183 105101.8788 174018.9695 340888.1527 166426.3196 Thiourocanic acid 0 64314.41 6436.95143 0 26752.90879 88622.34596 63645.38796 24409.02207 0 13846.28441 27700.93007 36330.41249 95136.12111 0 24820.16655 83377.21212 0 56378.20936 58978.5285 23427.58715 63367.19251 48809.87551 0 16074.78137 0 0 76722.4378 0 cis-Aconitate 1473705.753 1881572.899 1809344.741 1326199.539 131476.1873 101991.0017 1872563.341 1607596.021 976767.862 1727785.699 1238753.544 125201.4693 84801.96453 1113352.653 90267.51074 86496.05842 1153851.611 1796248.679 1524123.108 127447.4996 70643.77483 1363587.14 996121.7893 1512340.129 1200338.917 116481.2761 74096.47687 1192256.122 Hydantoin-5-propionate 207882.8185 174360.6121 325274.8649 174352.7434 138022.7824 149652.2532 192959.7498 304094.4137 262261.0306 221224.7877 333975.0022 163843.2279 163010.0518 272589.9102 173091.6573 180164.4078 207386.636 226937.025 311598.8649 159724.2338 160964.5788 151998.1223 254470.6446 199535.7107 260533.9236 159799.8848 154581.6942 124381.243 Chloraminophenamide 0 0 0 0 2284469.4 0 0 0 0 0 0 2166584.25 0 0 1999927.707 0 0 0 0 2402288.956 0 0 0 0 0 2189303.649 0 0 Citrate 4664580.281 11076558.81 7410062.734 3916712.014 750378.9543 402277.0398 11462017.63 8358379.096 1185654.071 9325675.136 6272561.328 620985.9726 376804.8075 1194412.603 370926.472 256313.8673 4004760.967 11735650.07 6206843.508 406833.3284 245681.0096 9974879.212 1927318.7 8500074.827 5361611.973 333604.5567 244401.0188 7355639.591 N-Acetyl-L-aspartate 42604.48905 283232.2241 199947.3057 60928.54519 179322.5905 304851.2804 203081.2865 198123.0883 184700.1797 194837.6892 152519.2028 179220.913 249253.9893 235124.5298 199894.19 245932.517 59467.42497 242609.9224 181986.4435 183012.6743 213251.662 230459.8153 200563.0815 185200.4924 170284.4894 179559.3918 223084.7392 225485.6776 (S)-AMPA 40912.28347 67874.98834 82772.77688 27219.66369 50973.40971 47506.77104 65102.71514 107791.2715 75075.81175 61695.98666 97001.07854 64315.72239 55306.32626 60821.8292 66640.55768 56388.06539 42722.62467 86942.48046 89452.78219 51253.7816 43762.48915 56288.5057 53915.15615 72489.46257 98859.33307 48130.14165 50708.22892 51598.96855 2-Isopropylmaleate 167633.4905 230517.6518 134100.7763 175496.4543 137701.8101 87580.26263 242695.9138 126195.0213 188547.2543 147916.5379 100695.3299 121541.1178 109709.64 170761.3043 163915.0988 94900.96615 138617.0274 149515.2424 57316.43232 152536.7933 72565.38362 127958.3712 197807.3888 122298.4351 132376.3328 68648.84102 144491.7118 138937.9354 N-Acetyl-L-glutamate 90010.58727 55514.90175 95719.52855 41149.14927 77659.01389 64385.26012 57107.48488 87867.6977 61362.23778 70485.58527 97150.77079 74370.75197 69564.86945 64668.40575 78027.02113 60891.95656 57052.84145 52733.41669 92566.5247 76917.34163 64920.1288 68355.21158 78829.61016 58689.71513 101088.7317 89437.49158 67770.4567 61673.08371 Ala-Asp 44829.60345 62680.3157 122275.2804 34568.03602 66821.5847 44880.41425 84282.20963 134785.2148 95316.81427 85113.63801 163586.2068 78403.1514 56832.02788 87297.98248 80924.8445 71193.0975 49199.46263 105653.1513 116157.0343 49329.63178 48458.79841 70554.47206 72329.37565 97115.82946 103650.053 59095.16639 40512.65401 56688.1933 Quinate 90410.36603 2252614.65 2482432.398 67108.08639 193652.388 1933165.456 2299656.885 1863155.995 84552.40139 1970074.148 1923084.266 143416.087 2159437.935 89049.44877 149639.3208 2026271.615 69903.3206 1960786.503 1805529.442 152152.8999 1653321.148 2127627.931 65075.56637 1957120.578 1950291.61 202048.9592 2221723.145 2162741.002 5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone 15996.96825 302552.5816 414365.5929 18143.44302 73589.32119 685990.8089 289854.4481 297380.4032 28740.20706 263138.7404 281124.0605 72167.91039 661249.7044 29317.88714 63551.35647 631254.2769 17838.30476 303993.2559 285867.8607 73715.87353 603808.8607 437362.1331 27499.05387 314445.2828 282265.9507 87504.87219 649286.1936 392277.2184 3-O-Methyl-myo-inositol 21522.10228 109104.9362 89411.86821 21673.25998 37158.21327 78647.56548 100100.0778 67291.47677 15770.76552 45226.93356 33151.83376 32453.78976 84434.4585 19561.8801 30788.63939 80745.62174 19474.69734 75021.73269 57938.96688 30270.34223 95432.43728 86084.80096 18293.15281 28681.99519 27128.22502 32103.55105 88300.59334 78631.8235 5-O-Methyl-myo-inositol 33595.03776 49682.65615 43913.206 36863.5149 32506.64418 76003.96106 46907.24142 42730.71915 32874.06796 48630.22622 47191.27309 43719.91097 102390.5045 29115.46583 24678.40944 95435.1815 32807.13881 61492.45157 52883.93448 32819.15586 112992.9336 45684.81459 36447.19467 60190.54718 44769.78675 40112.02814 89853.09671 35890.84518 beta-D-Sedoheptulopyranose 32322.91511 75220.49364 86775.55004 54892.071 79506.76339 125904.064 67919.83264 81613.29416 56663.68025 73021.66368 68652.12053 79717.6255 109051.4308 60928.13732 70113.19086 119021.0998 26542.48166 69717.43258 72888.49626 72459.29941 115023.5292 105893.9468 55767.9376 64893.08452 69892.26546 87086.45618 124391.2823 89898.39499 Sedoheptulose 61372.57892 136892.3542 113317.0969 60950.16025 104025.9511 186125.8295 93577.88954 82096.75041 62709.64779 107986.8173 118545.4309 112075.2898 189441.8052 61107.59466 108228.9175 157728.0853 45686.34354 95454.76462 83599.08789 108264.5742 193243.0026 169859.0286 39908.69521 80785.21105 94170.11992 123205.4759 174484.8789 147649.4804 (S)-Carnitine 61668.79941 86726.46362 76663.35468 64882.17329 75183.89929 104444.9692 84890.78876 60059.93539 59218.73097 64522.07612 55128.5148 73681.82291 91365.57061 64261.55491 62448.44537 80969.83568 54927.71813 74432.57562 77553.67661 70540.25499 88576.87493 49748.22455 60734.61266 72189.80486 60986.09278 72638.19938 77614.3923 52237.56304 D-Sedoheptulose 7-phosphate 444777.6417 231229.8197 618920.3747 539097.3984 1157884.718 1957049.679 227966.2374 573811.4712 422248.3867 343535.3204 579759.3634 1135898.124 2019235.353 515124.0854 1421151.598 2416910.763 453701.121 259543.3732 507478.1396 1283923.619 2140737.655 233624.752 427356.6375 301855.2236 508320.0205 1581121.207 2276749.318 331586.5726 D-Sedoheptulose 1,7-bisphosphate 13645.15512 16298.51197 8913.240101 10951.31058 77383.55704 121978.4299 19678.70648 11602.82993 13554.99944 49281.37909 30617.91675 86798.69397 126755.299 18944.73903 125709.8894 125705.7918 10642.43158 34105.15655 17798.89294 78030.94839 71134.30954 17954.61907 13887.43843 43001.94308 24891.30735 119643.3132 105718.4794 41772.02056 Gentisate aldehyde 140547.7649 142197.6984 54761.54303 60956.95427 51722.88055 58135.42312 44031.50532 42718.81677 119236.4437 40921.55751 48132.44876 41194.79622 45671.81219 158493.1644 81691.04753 32579.42898 101352.3569 39502.52991 32383.26718 74483.70487 36273.90714 54776.28104 143184.4067 46937.04608 47885.14888 61072.68337 41650.11871 63109.07375 3-Acetylpyridine 110557.7204 83729.31266 83116.98707 141376.5898 80005.72041 76824.95357 73905.6027 46319.25683 129454.7941 83971.12706 70122.5282 88508.28136 75429.88689 137774.992 91361.89768 74228.4955 102656.4174 63568.8081 55393.26088 94145.49604 92098.11594 70295.5051 130851.2305 69445.75543 63250.40262 93543.30953 81313.14836 83273.85379 Anthranilate 269055.4023 210623.4223 280404.654 289388.2323 191541.5465 242659.2025 174704.2165 118778.2065 277668.1134 287408.347 229905.8646 212010.307 217226.1939 299925.1417 189087.3414 216939.0705 206132.1204 190846.3524 165693.2821 235218.4869 237872.3457 246385.1942 338456.0807 196818.5435 132147.9247 227455.2034 207425.4386 291263.7367 2,3,5-Trihydroxytoluene 100206.578 63966.8521 82566.16608 94366.5515 78334.98975 75766.25076 80546.82537 67425.61349 108087.5487 81410.60416 62017.66006 67167.46396 71366.33641 128950.6756 88744.38687 56573.92904 78347.47347 78226.33954 69249.81115 77470.44109 55245.49036 56812.85831 99259.10633 74809.98049 85725.60869 88214.06591 87336.65415 92166.59273 Benzyl sulfate 290868.1083 292583.625 318606.1195 282898.1589 339760.4858 265646.0072 266071.1903 248122.6192 317833.931 231259.6935 261574.002 252110.572 227616.2168 319935.2356 268627.8353 295263.2802 309828.4916 254544.3767 231585.7523 336941.2565 284359.5348 236594.4773 86325.43298 231948.4982 230561.1158 141426.48 153778.4024 262163.2364 5-Acetyl-2,4-dimethyloxazole 18289449.27 13738367.52 14156537.76 19776142.33 15164349.08 13079235.61 13399260.05 10574615.98 20389290.95 14816493.21 11705320.12 14181099.28 14359211.18 20950522.6 15671275.63 13819577.48 18519255.66 11820079.2 12849155.43 18650764.61 15058088.24 11221739.11 22725132.69 13712384.86 11342036.96 18498272.61 14928053.77 14525397.4 Ethyl 2-pyrrolecarboxylate 827213.2266 613439.8979 468188.7426 911257.5029 727425.4578 488462.2301 524828.9878 369601.1519 934052.8638 492724.3881 380874.8128 638782.985 574926.7086 1102400.991 717904.907 476477.1684 819146.7787 363003.9988 442700.9305 772506.7507 532811.6299 475572.5722 1014933.127 442232.4307 378232.3883 800011.8134 581824.0934 428052.8606 2,3,4,5-Tetrahydrodipicolinate 148004.4419 77841.89894 158506.9273 223790.2207 129781.9598 84434.98298 55257.59495 129826.5431 236220.1067 132087.2529 120304.5733 95982.93769 141007.8316 219259.0129 105453.1571 139166.4291 147638.7507 83704.58346 46238.80813 127660.2794 78465.99408 63954.88852 170248.3491 106293.4733 122864.0495 186321.9887 153033.4343 172624.7482 vanillylamine 1009688.617 815321.0763 883325.4452 1318596.595 804903.0716 627996.4684 732184.9586 550601.0202 1456352.304 892678.7362 668683.5934 714304.0643 660665.3696 1468342.079 767383.5174 716118.3138 1081292.402 560922.5446 736489.5407 917961.7148 843195.7171 624209.0712 1600945.397 900602.2736 680193.6755 930528.551 794451.7485 1143057.428 L-Noradrenaline 46218.36706 31296.76259 51537.26281 63600.9615 55462.9397 49634.42187 31051.24962 38514.21965 43761.12042 32877.09369 35058.04514 52103.88187 45463.18443 45264.66739 55987.23047 42752.38906 75949.47135 38690.57225 39654.70484 69538.93873 53509.11638 33096.55668 36206.2961 44078.91158 36498.82501 55900.23299 47837.28341 40749.39255 Asp-Asp 229499.2101 218475.6372 344871.4739 194794.4786 262838.4073 277947.6294 180188.5423 325213.1328 211075.4857 226335.116 366518.8647 252775.5782 259941.8478 235997.12 282546.6246 308456.3657 193140.0241 241707.5069 308109.8014 246715.046 213222.3167 196146.9127 188342.6463 236505.4605 297584.8918 322461.4952 248914.5211 191081.8566 Gly-His 106477.1271 51549.47089 91843.81347 57757.45768 16802.99106 11464.82682 105625.0149 122127.5241 124359.9374 96283.18351 163021.9058 56328.01446 30776.01701 146192.8117 60866.03688 40920.29131 85605.23655 71596.00067 122054.7659 22419.6097 12920.96824 51120.8037 81213.07673 79057.48066 111103.7749 29378.16612 21183.91797 48418.26387 Pyridoxine phosphate 311692.2694 360430.714 302780.5895 313667.453 106284.1349 130369.012 334928.8324 266198.2076 355211.9143 203150.8994 187997.4951 115959.1027 123502.0402 366219.4533 77172.34955 62395.91527 268988.5658 248958.5713 227391.7405 83651.75474 82724.59789 198974.7102 367111.0035 220319.8095 197267.054 83544.03471 64301.29944 172064.1586 Glu-Ser 67480.81489 47854.09152 78374.01124 50994.25957 54237.23487 60699.95108 58700.09743 75854.90229 89503.48881 66224.39996 99801.63912 71056.21511 60318.51166 79397.51812 88995.65394 67301.42667 58002.07292 63352.80143 87349.00732 59819.68026 52079.98132 42754.79471 55010.61543 49751.22363 81069.65748 72549.66654 59949.50676 42086.14426 FA (8:1) octenal 840539.3765 1246672.812 330138.6172 1089080.371 1271445.371 548071.4234 744812.5504 872599.3431 1137827.402 1140744.472 863082.9998 778181.7657 937294.5809 555263.6058 1264920.127 657342.3732 1123478.3 261994.4038 490451.2533 679944.8123 1083157.987 574883.1821 496103.4076 1246689.837 455252.8914 924560.4819 1008472.294 1063978.029 FA (8:1) 81093.17189 28327.20908 41513.82233 110119.7868 53470.80979 30405.63442 37023.45205 46229.73669 194803.0852 22275.15232 34887.52371 49283.07794 37645.66557 217161.9176 85134.94254 30975.38292 66771.11592 18814.88646 20733.6323 62660.70736 26611.43186 19810.25206 71665.38182 28246.85814 76188.76063 122197.199 48043.65017 30159.68146 N-Acetyl-D-fucosamine 149606.712 76003.12443 70968.38105 167318.5242 151271.8639 676388.1014 68309.43781 57260.39782 127347.2163 88840.06777 64475.87656 179809.3797 613312.2809 141701.9149 182618.924 620416.7501 142567.2247 78199.95543 69271.93952 170452.8059 676362.1728 67191.70064 144257.2527 70942.78475 70538.97261 197062.2856 601672.7543 59247.57213 N-Acetyl-D-glucosaminate 535975.1914 881507.7548 1154376.83 478492.8627 837034.3293 684438.7556 884273.3707 1014915.153 451092.1066 672568.29 843043.1573 788848.4109 562701.1628 543989.2808 672435.5453 713873.6221 471911.0996 939456.4124 818425.8139 627020.3313 498423.3357 584402.3452 552156.1956 798928.9493 1149609.772 891967.4212 705404.2432 581048.2624 3-Deoxy-D-manno-octulosonate 8-phosphate 73178.86425 47836.61334 26503.30638 44421.72691 44805.27763 149439.2468 50911.20681 28990.3844 27392.33393 81731.03806 54263.40804 41687.95296 147720.3968 36715.25978 60135.86157 106556.3987 38824.23648 57712.82953 32895.51645 48842.08469 141679.242 53190.34065 21779.83917 59155.54655 57265.94666 77424.01618 144487.5177 77447.36362 D-glycero-L-galacto-Octulose 48429.05566 48459.22702 47511.8214 48405.37452 79440.56343 104475.4915 51116.74874 51775.39458 68258.22518 52072.54835 53168.68888 84140.22222 88776.56705 62469.88359 63988.54059 87926.90429 51395.43441 50936.46453 53975.62997 73475.40353 94276.79756 74682.76117 59639.54041 48485.21179 45916.11922 81058.23215 91361.50141 77198.34271 N-Acetyl-D-glucosamine 1,6-bisphosphate 31447.03053 58974.41119 62985.77517 23008.82396 28204.82478 33779.68651 62434.7691 69195.24901 33035.21474 90365.95548 99340.80481 27600.30408 36139.38018 36619.25396 36855.84916 35225.64807 30402.07637 78112.16232 84403.05976 30652.09173 24506.36469 51196.61723 34797.78264 87946.43019 96779.24938 43572.31156 30078.74438 64984.00455 N-Ethylglycocyamine 37344.50632 32722.31611 30600.45069 37350.74951 53021.93631 73084.02772 39704.03557 28341.21251 60587.65121 39335.53566 28733.18777 48592.9853 69764.33378 54169.51591 49562.78099 61039.50372 40277.02572 39148.77512 33311.58355 50907.95607 77290.43818 46447.02033 60896.06972 33539.78984 30123.20861 51545.26185 70100.93373 44183.28728 octulose 8-phosphate 313090.7721 213513.4972 292190.7666 291252.0492 422508.2659 834979.2668 207370.0839 284575.501 325099.1027 252510.9843 309914.8003 439602.2304 819029.756 354262.3094 515993.5116 884212.6455 262392.9493 225460.676 284486.8398 422921.7485 774592.1264 248951.7774 317454.6473 259394.5181 288232.5055 574634.1699 937560.7099 292806.9474 HEPES 85594622.57 59933628.3 72994647.83 87607666.36 141397309 74782453.01 59731641.17 96881212.25 122335745.7 58830193.61 77589550.49 100479145.6 80109283.4 89894086.32 91798267.3 86372359.23 99887323.85 59015966.88 55328603.69 93965684.3 69009932.05 62610179.34 80992687.45 73373287.42 61430570.12 109673553 88306796.96 76145561.53 PIPES 1552810.822 559638.3577 1378337.613 1391502.68 1052719.957 1410159.522 1401227.821 1220290.421 1685381.622 1487190.907 1074837.341 1332031.813 1528158.739 1657733.317 1020930.004 1377512.09 1380459.858 1290602.154 1166768.436 1144459.412 1361196.128 1819170.489 1426369.197 1504282.8 1284806.524 1275091.689 1270043.948 2111150.805 4-Hydroxyphenylglyoxylate 512084.5525 500959.6434 304180.2066 354421.8469 398636.0711 458394.1734 471190.4785 404596.6008 385463.6044 520452.8015 346802.11 396823.0114 417330.2566 438832.0051 374606.1891 453627.4957 434432.9382 494408.3205 408606.346 417444.9995 426618.4351 539117.0615 448192.7927 508621.9745 389224.9856 408196.6475 425636.615 540835.9177 Phthalate 562150.3196 980250.4467 540024.8423 535587.8981 717324.9425 767021.1454 655359.4737 614998.1757 629313.4357 752367.6345 659552.106 667649.2717 729267.3984 687599.1698 549583.5631 707394.1207 641878.0848 859122.0884 658026.2696 753246.188 713498.4735 775924.6461 847673.6934 700767.7697 534446.6976 742767.4282 607398.3288 854941.0955 2-Phenylacetamide 145309.2172 180531.876 133894.2865 246694.9149 180449.9266 174596.9041 186141.7538 122243.5699 230950.301 129444.7015 157338.5444 202945.6494 201109.8924 215060.5969 198954.4667 193819.1918 143470.0271 119970.1629 164458.5367 230472.1966 173643.8651 154114.0686 294290.6158 143784.0907 134989.1705 259451.5256 228053.7925 171978.9149 N-Acetoxyarylamine 56053.98421 36118.30908 47426.63074 79590.28659 45325.04723 58708.36697 53516.25239 43766.55265 84142.78076 40586.82801 43211.0044 74728.90939 66671.44707 98566.11452 36859.19426 52555.47189 66743.40425 47053.05733 49903.08292 61954.52432 56630.42421 51088.28584 64416.48715 42229.88531 43085.10193 61888.5118 59112.66735 55298.01451 4-Pyridoxate 194023.7597 139422.2397 168394.5224 200759.691 212385.6103 166498.9217 169320.2339 154122.2081 160117.8924 158691.1653 168041.6801 143870.6594 199792.2694 238974.5831 161869.7597 148977.5644 200335.8988 191727.8982 161942.0463 179868.7948 225340.8619 129493.1499 245247.7251 167094.8569 125032.9478 165513.6027 143577.3357 202358.169 Clavulanic acid 252677.5892 181149.8343 167064.3574 314506.6507 181210.1506 221947.5597 137715.2968 111815.2256 334304.1832 289547.342 230249.2695 129680.4074 162878.1501 322063.6499 150395.3758 217303.4089 324831.595 130853.8439 142956.0478 179378.289 103119.706 72431.48326 362185.6603 127176.2426 170405.8283 188938.0343 152714.3186 178577.0879 3-(4-Hydroxyphenyl)lactate 272782.4035 316016.7721 226406.5695 253419.9104 67684.3132 85264.84725 300166.5055 198706.2949 99188.11883 103729.1931 103582.8233 66983.25776 93129.43911 143581.6926 33888.07316 41900.3786 180131.0786 203516.8177 152579.1019 50098.2584 50662.22022 216935.2957 158022.5816 137353.065 104732.3406 32848.68574 36607.84057 115651.5552 3-Amino-3-(4-hydroxyphenyl)propanoate 428845.7939 320792.3305 374753.8653 508371.9485 292110.596 353207.9554 297581.9517 333904.5807 453483.0814 308586.5358 268522.071 363614.5202 287525.4909 488441.4218 355568.253 392981.7285 389073.3389 218512.3295 193666.2841 345515.4695 352535.5259 226498.9199 528203.0998 369589.4431 328236.8696 358438.6019 287420.3583 351809.4669 N,N-Dihydroxy-L-tyrosine 151485.6786 99802.67274 120497.1678 176276.9315 144729.8583 130129.0777 99090.94599 108624.725 155036.2746 128988.7266 105430.7589 134087.1484 119557.52 176324.2786 134800.1206 130519.2176 170664.6358 108745.1574 144614.348 154379.3683 153651.7937 122787.1172 151184.8428 153793.3925 95241.7437 157429.3023 133917.1153 137292.5648 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 160279.5201 88923.30106 146666.0514 176692.6653 169078.127 140918.4013 94214.65709 125328.7101 152459.2476 133240.4474 96464.02387 154528.6529 138888.2774 179119.3532 149316.3568 140431.4019 193139.1811 123428.0638 125295.7547 174844.2111 109175.2188 125325.799 156083.9543 149986.5893 102118.1199 177768.217 147739.122 140804.9649 N-Succinyl-L-glutamate 278669.6628 160151.5043 380146.6214 295062.3385 64874.61804 49534.33807 163118.2078 264899.097 169057.2867 125069.7777 263457.7225 69601.2272 54053.28435 158056.4398 154621.9176 95922.35306 280859.0715 162259.0556 300131.2131 81438.11655 46242.73162 150022.3642 150443.4746 152834.5404 238176.5888 125481.3963 58343.90872 119812.4811 Aspartyl-Proline 448793.3647 340649.3698 846708.399 379055.0613 187957.9444 75967.75273 443210.9468 911227.0855 750151.0877 622994.5916 1151756.009 287031.5067 120528.9986 722041.8382 389928.9592 214422.2609 419036.164 508936.9392 784143.6704 216142.0516 86952.33701 363141.9903 499414.2294 423441.0006 621805.951 178670.5334 89495.97105 284955.6205 Ala-Asp-Gly 47584.84326 75805.80311 43260.30223 47651.36883 57464.003 69025.59981 64233.21365 46022.38992 41036.77841 50602.78082 59795.44684 76243.61804 58619.01164 45466.02654 62703.5339 62015.06152 44676.87266 79488.63429 72471.66116 57094.0136 45717.82081 83703.70907 44212.0522 55858.19035 38962.08403 62201.78973 61343.37216 60912.051 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide 59816.38112 59987.69629 78768.61262 72063.5712 114505.2656 145841.9642 60615.13596 75989.68711 79473.50332 72764.98972 65558.26333 128806.6152 117038.0689 91702.1717 89275.00341 123848.9548 70109.11036 62400.8827 58913.88229 105900.2939 138043.4515 78823.47715 102554.7973 54129.63298 74283.31481 122814.0098 110559.409 62028.11296 Val-Asp 63689.76641 60849.0007 67454.07065 56875.78979 46000.58012 47342.82078 76248.67596 73176.78284 64942.45804 75528.15676 82816.72319 44754.12854 39982.49729 65472.00827 51544.14823 44984.24296 59976.1292 69854.72887 83353.77786 47097.15706 38880.54308 48802.19396 65891.20648 62948.00328 97136.9866 45261.43851 51324.26301 49062.24689 (+/-)-Methyl 5-acetoxyhexanoate 417405.4691 40481.17991 46047.72054 363655.4372 25031.88112 30235.64943 49270.72762 49359.71617 419673.106 24382.76272 26985.01911 33881.31125 22190.84717 461191.3482 43073.84732 19453.82754 427363.6772 34813.12786 20002.69397 53833.09959 21197.11599 39147.5984 432494.7586 31118.88483 36732.7494 47920.46524 17294.29594 33747.3658 2(alpha-D-Mannosyl)-D-glycerate 711947.6305 633081.3629 559364.1383 840953.1558 751768.6781 635806.2627 514840.7374 554090.4456 625392.3674 335529.566 287037.0447 794868.6973 633811.9915 713070.9099 683021.5654 565341.8651 904740.7369 516480.1022 310996.078 624286.5617 501105.7941 781273.2855 704003.9694 546019.898 318186.444 693892.7802 523132.2686 1066129.998 D-4'-Phosphopantothenate 55826.50347 50818.4227 70083.95168 60655.79789 22649.53177 27803.80119 50673.2041 77717.05082 125338.7178 77904.454 96866.51966 23885.4707 23895.10752 86421.06827 45528.29836 46771.94836 100797.0071 66222.12566 53932.95854 13182.81936 12748.32518 69027.9732 102673.528 79825.4757 68835.26996 25819.88481 21616.241 105872.815 3-beta-D-Galactosyl-sn-glycerol 216683.4501 378139.8721 380177.9344 220167.4463 394716.3943 346314.0922 359504.7704 334056.7095 313028.43 399142.137 378816.5576 417522.8734 332464.9096 329172.4101 372794.3208 336352.5909 183641.3298 372690.9494 386887.631 369144.7247 366342.8801 366262.4521 314862.4144 384279.3366 373380.9631 434544.9875 341625.9262 349117.7574 sn-glycero-3-Phospho-1-inositol 48587.43657 63663.42738 69293.01646 37430.0131 59791.13503 68951.25974 80232.33248 68125.88008 47868.6304 56227.3763 85023.27007 78765.62343 58585.80596 42574.46148 53300.92732 50021.22478 41166.43359 62727.98625 79334.50018 64276.03732 77558.80812 65527.50448 47587.52259 57155.84255 67885.42557 54323.72707 42064.72208 48404.05072 nonulose 9-phosphate 95136.25686 88613.49014 88369.49977 84738.93806 150239.433 175407.6243 91372.43494 90599.78354 105931.7352 90695.15948 103546.3905 155058.4956 158952.7599 121276.3394 162826.0292 175464.9755 93652.35775 91100.89248 93772.75672 154460.6428 150183.1011 87816.96908 113369.4282 94169.07636 103746.2123 197884.8143 177223.2875 91341.91275 4-oxo-4-(3-pyridyl)-butanoate 91625.30554 120998.0557 145934.5151 118697.6685 67577.39003 103346.602 90714.2013 124031.0441 76040.71019 130584.4275 138800.6618 56148.37347 86540.30295 93310.97867 54878.22339 89118.39299 70045.04599 141007.7668 152202.0859 58879.02236 95981.70987 84672.28681 91302.8956 117073.3825 123629.1863 65288.94031 82500.76194 141742.1942 3-Succinoylpyridine 91625.30554 120998.0557 146972.7188 118697.6685 73648.22075 115226.3827 114053.1041 112056.2116 83769.54935 113649.7886 103442.2131 71332.65526 98011.37018 93310.97867 65161.66303 116405.8392 70913.51774 110737.507 112836.956 72140.19095 103078.4902 97141.26856 91860.45751 97476.46245 101957.4035 86537.32867 90795.69838 96169.944 N-Acetylanthranilate 198294.6891 120998.0557 270059.2525 142438.3295 114106.3796 281459.3561 114053.1041 112056.2116 73031.93282 113649.7886 103442.2131 87859.07519 103010.2886 91736.74675 65161.66303 116405.8392 80754.46976 79963.46244 110936.0994 113918.0761 185883.5984 175556.8165 98356.95693 186841.5932 155472.0472 133497.9276 189316.8289 157275.0091 Hippurate 360871.0668 718585.9034 413852.9023 661188.9483 407423.5809 512981.0364 617562.5625 425304.0102 527505.0806 306247.5998 286629.2398 459438.2211 498511.3323 478407.6909 405499.8305 411946.7144 417567.0638 377670.105 317090.4527 426464.1925 444187.6393 332521.1707 608483.8084 334568.8341 282895.6018 527254.4181 519298.1942 365173.7629 Methyl n-formylanthranilate 2656019.977 2065949.948 1325820.452 2394077.245 2179001.864 1470404.597 1807008.47 754895.319 2432365.384 1074773.71 893306.3872 1985538.645 1797811.593 2592773.342 2130573.689 1331892.01 2227305.228 886181.9435 1017949.325 2561206.64 1437973.272 1042286.484 2566872.739 902557.4912 763619.3564 2044818.979 1970436.868 981296.9411 Hydroxymethylphosphonate 146502.4666 352904.584 363675.0957 154695.2298 484777.0024 677096.6402 198708.8193 295119.6042 387283.0891 253273.6251 157748.8054 428217.088 609376.4873 508321.6197 335350.033 449393.2258 140469.4314 284083.6781 176966.6716 350494.5607 338238.3345 271623.225 417339.2968 350303.6454 141352.8912 358227.9144 364739.5295 422884.2494 Sulfate 340333.7756 508717.2595 159215.359 193322.6416 189102.1868 209857.5135 360804.2616 430358.3362 281488.1085 387514.0495 352646.3046 376772.389 376934.6781 241972.2676 249370.1161 502917.2771 430929.9554 254167.6645 179973.5627 477286.7252 195514.7687 262210.1008 404008.5541 456598.9104 208223.8386 315859.3301 456944.1341 434007.5405 Orthophosphate 583587.9775 788879.4951 478087.6394 499190.9388 576849.5337 640379.2347 728139.502 565076.688 557596.9366 660370.7754 472859.0225 611959.8187 669718.1437 546602.0134 568750.0578 635632.4108 659618.5657 698875.1111 500580.7147 570641.4101 552403.0823 748181.902 563890.6501 641787.224 472848.0867 612395.8253 592562.4802 691498.2339 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGG ID HMDB ID Lmid InchiKEY 5'-Dehydroadenosine 10.14674236 265.0807455 C11500 CWNMDMYGRVHXDR-KQYNXXCUSA-N 4-Hydroxyphenylacetylglycine 7.870370758 209.0688397 C05596 HMDB00735 CPPDWYIPKSSNNM-UHFFFAOYSA-N 2-amino-2-deoxy-isochorismate 11.45813499 225.0637232 OKLGKGPAZUNROU-JAMMHHFISA-M 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 4.648785148 225.0636905 4-Amino-4-deoxychorismate 12.85482557 225.0637399 C11355 OIUJHGOLFKDBSU-HTQZYQBOSA-N Orotidine 11.94683401 288.0593629 HMDB00788 FKCRAVPPBFWEJD-XVFCMESISA-N IMP 15.23981921 348.0471905 C00130 HMDB00175 GRSZFWQUAKGDAV-KQYNXXCUSA-N Asp-Asp-Gly 16.76705115 305.0859981 glutathione-sulfite 18.6176666 387.0408784 WVRBCFLALSFRAF-UHFFFAOYSA-L D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 11.05452588 265.1160589 Decanoic acid 4.255748082 172.1463728 C01571 HMDB00511 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N 2-Quinolinecarboxylic acid 7.861624623 173.0477072 C06325 HMDB00842 LOAUVZALPPNFOQ-UHFFFAOYSA-N Nicotinate D-ribonucleoside 11.37000491 255.0738073 C05841 HMDB06809 PUEDDPCUCPRQNY-ZYUZMQFOSA-O 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 12.36226737 291.0953996 C04580 JINJZWSZQKHCIP-IUSKBOIHSA-N 2,7-Anhydro-alpha-N-acetylneuraminic acid 12.8798983 291.0953772 C04521 NCMJSVDTRDLWJE-GSQQXRCOSA-N Ala-Asn-Asp 15.3095451 318.1176739 Glu-Ala-Cys 12.74128221 321.0995784 CMP-2-aminoethylphosphonate 15.1717274 430.065442 C05673 FBADRUOBFLBKJQ-PEBGCTIMSA-N Indolepyruvate 8.94223613 203.0581793 C00331 RSTKLPZEZYGQPY-UHFFFAOYSA-N N-D-Glucosylarylamine 7.862887562 255.1104633 C03142 LKZGXPMJCWRGTC-RMPHRYRLSA-N 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 4.810599285 258.1102559 Traumatic acid 4.726825725 228.1361709 C16308 HMDB00933 LMFA01170002 MAZWDMBCPDUFDJ-VQHVLOKHSA-N Polyethylene, oxidized 4.78955382 244.1309075 Glu-Ser-Thr 14.62831588 335.1329486 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose 15.97987323 326.1215158 C08244 VSRVRBXGIRFARR-OUEGHFHCSA-N Sucrose 15.09760635 342.1162167 C00089 HMDB00258 CZMRCDWAGMRECN-UGDNZRGBSA-N melibionate 15.01136046 358.1111309 MUUBPEHTAPZMCA-RQPDCMAESA-M 3-Oxododecanoic acid 4.238008275 214.1569941 C02367 HMDB10727 LMFA01060091 DZHSPYMHDVROSM-UHFFFAOYSA-N Dodecanedioic acid 4.747895957 230.1517309 C02678 HMDB00623 LMFA01170009 TVIDDXQYHWJXFK-UHFFFAOYSA-N Dodecanoic acid 4.124352337 200.1776854 C02679 HMDB00638 LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N Galactinoldihydrate 13.85018997 378.1374782 HMDB11739 HGCURVXTXVAIIR-XIENVMDPSA-N sodium dodecyl sulfate 3.817704843 266.1549319 MOTZDAYCYVMXPC-UHFFFAOYSA-M alpha-N-Phenylacetyl-L-glutamine 7.866126157 264.1108198 C04148 HMDB06344 JFLIEFSWGNOPJJ-JTQLQIEISA-N 2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 4.79861736 242.1517688 Glu-Ser-Val 11.20914512 333.1538659 FA methyl(12:0) dodecanoic acid 4.078172028 214.1932773 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N Dide-O-methylsimmondsin 13.89444254 347.1214371 alpha-Irone 4.526472728 206.1670942 C09690 JZQOJFLIJNRDHK-UZPJXDOOSA-N 7E,9E,11-Dodecatrienyl acetate 4.099628277 222.1620158 LMFA07010233 MJZHEIHTZZJYOP-YTXTXJHMSA-N Ala-Cys-Pro-Ser 14.64689419 376.141788 FA methyl(15:0) tridecanedioic acid 4.19938471 258.1831152 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N Tetradecanoic acid 4.033482118 228.2089371 C06424 HMDB00806 LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N ancymidol 4.77043145 256.1212812 HUTDUHSNJYTCAR-UHFFFAOYSA-N 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol 7.861619327 256.1210273 UDP-glucuronate 18.51654673 580.0344585 C00167 HMDB00935 HDYANYHVCAPMJV-LXQIFKJMSA-N UDP-glucose 16.02225207 566.0552201 C00029 HMDB00286 HSCJRCZFDFQWRP-JZMIEXBBSA-N Tributyrin 4.776640385 302.173137 C13870 UYXTWWCETRIEDR-UHFFFAOYSA-N FA methyl(14:0) 4.003055655 242.2246642 C16665 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N FA(16:1) 3.982751317 254.224672 C08362 HMDB03229 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N FA oxo(16:0) 4.045169897 270.2194134 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N FA(16:0) 3.971494752 256.240183 FA hydroxy(16:0)] hexadecanoic acid 4.11604112 272.2349885 LMFA01050047 JGHSBPIZNUXPLA-UHFFFAOYSA-N 6-Methyl-griseofulvin 10.21636833 336.0761538 [6]-Paradol 4.048522218 278.1882159 C10482 CZNLTCTYLMYLHL-UHFFFAOYSA-N Phytuberin 4.092401217 294.1832537 C09709 YARAJYKHRCCDLG-XLNGHYISSA-N UDP-N-acetyl-D-glucosamine 14.84289556 607.0812247 C00043 HMDB00290 LFTYTUAZOPRMMI-CFRASDGPSA-N N-Undecylbenzenesulfonic acid 3.818914343 312.1760525 FA methyl(16:1) 3.980046463 268.2402333 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N FA (17:0) 3.943611103 270.2558076 HMDB02259 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N Kinobscurinone 12.12609315 306.052295 C12391 KESQQXMHWJFEFV-UHFFFAOYSA-N Dictyoquinazol C 4.628330085 342.1216331 Tyr-Tyr 4.623680102 344.1370599 JAQGKXUEKGKTKX-HOTGVXAUSA-N Ala-Asp-Gly-Tyr 11.25433604 424.1592565 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 3.960090202 278.2246332 C06427 HMDB01388 LMFA01030152 DTOSIQBPPRVQHS-PDBXOOCHSA-N 2-Dodecylbenzenesulfonic acid 3.805736262 326.1917151 Linoleate 3.944087578 280.2403159 C01595 HMDB00673 LMFA01030120 OYHQOLUKZRVURQ-HZJYTTRNSA-N FA (18:2) 7.84030594 280.24014 LMFA01030115 QJKCKUNKNNYJNS-BNFZFUHLSA-N [FA (18:1)] 9R,10S-epoxy-12Z-octadecenoic acid 4.02447233 296.2349932 C14825 HMDB04701 LMFA01070018 FBUKMFOXMZRGRB-SQGUUQMOSA-N [FA (18:1)] 9Z-octadecenoic acid 3.928996667 282.2559482 C00712 HMDB00207 LMFA01030002 ZQPPMHVWECSIRJ-KTKRTIGZSA-N FA (18:1) 7.847622428 282.2559186 LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N FA oxo(18:0) 3.980623637 298.2511175 HMDB10736 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N FA hydroxy(18:1)] 4.20294455 314.2457973 LMFA01050126 XEBKSQSGNGRGDW-JXMROGBWSA-N Octadecanoic acid 3.91855 284.2715073 C01530 HMDB00827 LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N FA hydroxy(18:0) 4.010797577 300.2665369 LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N [SP] Sphing-4-enine-1-phosphate 7.887711852 379.2487956 C06124 HMDB00277 LMSP01050001 DUYSYHSSBDVJSM-KRWOKUGFSA-N [SP] Sphinganine-1-phosphate 7.888197455 381.264673 C01120 HMDB01383 LMSP01050002 YHEDRJPUIRMZMP-ZWKOTPCHSA-N Phenolsulfonphthalein 7.860300428 354.0562932 C12600 BELBBZDIHDAJOR-UHFFFAOYSA-N 7-Hydroxy-R-acenocoumarol 12.74086792 369.0841748 Melatonin glucuronide 4.799708982 408.1534258 FA methyl(18:0) 3.901779897 298.2871584 HMDB04085 LMFA01020015 BEOUGZFCUMNGOU-UHFFFAOYSA-N [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 7.863556147 410.2431144 C00416 HMDB07853 LMGP10050006 YNDYKPRNFWPPFU-GOSISDBHSA-N LysoPA(16:0) 4.75575978 410.2431241 Sanguinarine 12.78136981 331.0842676 C06162 INVGWHRKADIJHF-UHFFFAOYSA-N 6-Methylpretetramide 11.3116462 365.0897779 C06629 WBDQDVXPSGTJAV-UHFFFAOYSA-N 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine 4.796528377 420.1532876 C06446 GSCFVSZRSAIVET-UHFFFAOYSA-N FA (20:4) 3.94279263 304.240554 C00219 HMDB01043 LMFA01030001 YZXBAPSDXZZRGB-DOFZRALJSA-N Icosatrienoic acid 3.912313543 306.2561641 C16522 LMFA01030378 AHANXAKGNAKFSK-PDBXOOCHSA-N FA (20:0) 3.884383945 312.3030663 C06425 HMDB02212 LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N nicotinamide guanine dinucleotide 12.94861452 679.1052607 NCFRZZVNRVEQJK-OLRWKSFRSA-N Asp-Met-Phe-Ser 10.62542724 498.1790547 Asp-Val-Cys-Tyr 9.710212998 498.1790928 Ala-Met-Asp-Tyr 10.18697123 498.1790472 Cys-Met-Phe-Thr 10.19870628 500.176505 PA(18:1(9Z)/0:0) 4.734948792 436.2589484 C00416 HMDB07855 LMGP10050008 WRGQSWVCFNIUNZ-GDCKJWNLSA-N [PA(18:0)] 1-octadecanoyl-2-sn-glycero-3-phosphate 4.665414645 438.2738415 C00416 HMDB07854 LMGP10050005 LAYXSTYJRSVXIH-HXUWFJFHSA-N LysoPE(P-16:0) 4.729250903 437.2909402 [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 3.89576134 330.2564769 C16513 HMDB06528 LMFA04000044 YUFFSWGQGVEMMI-JLNKQSITSA-N Docosanoic acid 3.848639595 340.3342119 C08281 HMDB00944 LMFA01010022 UKMSUNONTOPOIO-UHFFFAOYSA-N LysoPE(18:2) 4.713376623 477.2854846 HMDB11507 LMGP02050011 DBHKHNGBVGWQJE-USWSLJGRSA-N LysoPE(18:1) 7.863050215 479.3011333 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N PE(18:1) 4.685312753 479.301232 HMDB11506 LMGP02050004 PYVRVRFVLRNJLY-MZMPXXGTSA-N Ursodiol 7.868859187 392.2923866 C07880 HMDB00946 LMST04010033 RUDATBOHQWOJDD-UZVSRGJWSA-N [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 4.757247025 392.2924804 C02528 HMDB00518 LMST04010032 RUDATBOHQWOJDD-BSWAIDMHSA-N Cholate 4.798724358 408.2874701 C00695 HMDB00619 LMST04010001 BHQCQFFYRZLCQQ-OELDTZBJSA-N [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 4.295788615 523.2912111 LMGP03050001 JZWNYZVVZXZRRH-YFKVPUFHSA-N Psychosine 7.85620167 461.3347798 C01747 HMDB00648 LMSP07000001 HHJTWTPUPVQKNA-PIIMIWFASA-N D-Glucosylsphingosine 4.714713437 461.3352237 C03108 HMDB00596 HHJTWTPUPVQKNA-JIAPQYILSA-N PS(18:0) 4.285339872 525.3065235 LMGP03050006 ZPDQFUYPBVXUKS-YADHBBJMSA-N Asn-Thr-Trp-His 15.12288812 556.2400489 Gln-Phe-Gln-His 14.71212637 558.2554481 LysoPE(0:0/20:4(5Z,8Z,11Z,14Z)) 7.861828987 501.2851021 HMDB11487 YWOCITMXHHTBAW-XSQXPFHXSA-N Gln-Leu-Lys-Tyr 15.70031708 550.3108759 Chenodeoxyglycocholate 4.746313522 449.3146315 C05462 HMDB06898 LMST05030003 GHCZAUBVMUEKKP-AFQLCFGXSA-N [PS(20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 4.264187588 545.2750805 LMGP03050007 XHWSRRGLFMDBOB-RRJHOXOUSA-N LysoPE(22:5) 4.564337465 527.3001518 HMDB11494 ZMHRXVSSWJALGN-GOGKNFEWSA-N Cholesterolsulfate 3.741189277 466.3119192 HMDB00653 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N [PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 4.335585392 600.3274334 LMGP06050004 MXAFDFDAIFZFET-HULSJBAWSA-N Sambutoxin 4.759518995 453.2874643 Sucrose monopalmitate 15.24947758 598.3571162 2-Hydroxyethanesulfonate 10.36163348 125.9986904 C05123 HMDB03903 SUMDYPCJJOFFON-UHFFFAOYSA-N Taurine 14.74590778 125.0146462 C00245 HMDB00251 XOAAWQZATWQOTB-UHFFFAOYSA-N Arg-Phe-Phe-Arg 14.66857598 624.3495032 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphate 7.831996895 617.4774798 HMDB10700 LMSP02050002 UNRULDRRONAKLU-TURZORIXSA-N PE(30:4) 7.887149895 655.421457 LMGP02010369 RSYARUVIVSLYPS-JUISVHGMSA-N Digitalin 14.94395743 712.3671095 C08862 LMST01120015 CKNOLMVLQUPVMU-YMMLYESFSA-N Cer(d36:1) 4.088834563 565.5438793 HMDB11762 URHLXWKKSRFRJJ-RLMMGFKESA-N PA(34:1) 3.82674808 674.4898291 LMGP10010007 PA(36:4) 3.763491122 696.4743759 LMGP10010957 PA(36:2) 3.771488448 700.5045387 C00416 HMDB07865 LMGP10010962 MHUWZNTUIIFHAS-DSSVUWSHSA-N PA(36:1) 3.783385873 702.5206591 LMGP10010037 QWNJKTNPNHAYRH-CAPKZEEOSA-N Pyruvate 11.67810937 88.01600061 C00022 HMDB00243 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N 3-Oxopropanoate 12.44170041 88.01599927 C00222 HMDB11111 OAKURXIZZOAYBC-UHFFFAOYSA-N 3-Hydroxypropenoate 14.67120252 88.01602022 C12069 ZJKIBABOSPFBNO-OWOJBTEDSA-N Hydroxypyruvate 14.31199207 104.0109756 C00168 HMDB01352 HHDDCCUIIUWNGJ-UHFFFAOYSA-N 3-Phosphonopyruvate 15.65285277 167.9823477 C02798 CHDDAVCOAOFSLD-UHFFFAOYSA-N Phosphoenolpyruvate 17.13891123 167.9823994 C00074 HMDB00263 DTBNBXWJWCWCIK-UHFFFAOYSA-N hydroxypyruvaldehyde phosphate 12.53835811 167.9824765 NZAAQWRNVFEKME-UHFFFAOYSA-N (S)-Lactate 9.288405562 90.0317056 C00186 HMDB00190 JVTAAEKCZFNVCJ-REOHCLBHSA-N D-Glycerate 11.58535735 106.0265897 C00258 HMDB00139 RBNPOMFGQQGHHO-UWTATZPHSA-N Glycerone sulfate 16.91014752 169.9885543 C02543 ZHFQGMZFDJMJMH-UHFFFAOYSA-N Propanoyl phosphate 11.10697303 154.0031775 C02876 FMNMEQSRDWIBFO-UHFFFAOYSA-N 3-Phospho-D-glycerate 16.58421341 185.9929636 C00197 HMDB00807 OSJPPGNTCRNQQC-UWTATZPHSA-N 2-Phospho-D-glycerate 17.61555488 185.9929253 C00631 HMDB03391 GXIURPTVHJPJLF-UWTATZPHSA-N 3-Phospho-D-glyceroyl phosphate 17.67630398 265.9592942 C00236 HMDB01270 LJQLQCAXBUHEAZ-UWTATZPHSA-N sn-Glycerol 3-phosphate 14.65362869 172.0136668 C00093 HMDB00126 AWUCVROLDVIAJX-GSVOUGTGSA-N PG(34:1) 3.789084083 748.5245942 LMGP04010457 YIQBSYSBVXVBAC-JYMHUOGFSA-N PA(38:6) 3.752575113 720.473615 LMGP10010038 DIYSKRVLPLFAQN-SIXIQDSKSA-N PA(38:5) 3.747030447 722.4886637 LMGP10010223 GOJNPGDEWCZCHM-SDOLUDRHSA-N PA(O-38:5) 3.749820438 708.5091654 LMGP10020087 JAQLTHPCSVEQKJ-FIIISHEISA-N PA(38:4) 3.750788347 724.505296 LMGP10010024 CTZIFPVLQHRRDD-AFIKDLIBSA-N 1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerol 7.932020402 790.4890565 PE(36:2) 4.050047673 743.5478061 C00350 HMDB09026 LMGP02010034 VHHMKXOBDPAFKC-HWQBUQMOSA-N PS(36:3) 3.789931005 785.5213942 MWONMGIZXLAUBR-KSXMTAOISA-M PG(36:3) 3.660815827 772.5259471 AQIAGGRCCDLKEY-MUJLYBRFSA-N PS(36:2) 3.821359803 787.5376223 AGTPCXBHIGMTEU-NREGDSCDSA-N PG(36:2) 3.754837103 774.5424489 CZVJBYZXTBYGJR-XAODMQRJSA-N PS(36:1) 3.817009398 789.5528436 AJFWREUFUPEYII-PAHWMLEVSA-N PG(36:1) 3.847960143 776.556641 URDBSUCIYKJPCG-INSSKLQOSA-N [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine-1-phosphate 7.756611223 727.5876816 HMDB10705 LMSP02050007 RURFWJXZZZCIOZ-KPEYJIHVSA-N PE(38:5) 3.987524648 765.5303494 PE(38:4) 4.010189297 767.5461482 C00350 HMDB09003 LMGP02010027 ANRKEHNWXKCXDB-BHFWLYLHSA-N PS(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) 7.22337151 809.5209955 HMDB12394 LMGP03010879 PVENTVZLUAWWEI-OXBTWZGPSA-N [PS(18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 7.00150131 811.5377032 C02737 HMDB10165 LMGP03010039 IULWELDCBXQXED-DWOSIAKHSA-N PS(18:0/20:4(5Z,8Z,11Z,14Z)) 5.95614937 811.5376823 HMDB12383 PE(P-40:7) 3.925792675 773.5361175 HMDB11460 LMGP02030006 UKPNUUDYLNCIOE-IZHHWLPXSA-N PI(36:3) 3.795354555 860.5403749 WSWLAMCUBAIQKH-XZMLFBLDSA-N PA(P-20:0/22:4(7Z,10Z,13Z,16Z)) 4.367495163 764.5711903 LMGP10030085 RLYSMZKMLSAVDA-YNURERCLSA-N PI(36:2) 3.802576047 862.5579745 LALGUHSIWLNTNW-SHLWDWSJSA-N PA(O-42:4) 4.374440088 766.5877769 LMGP10020069 CQZWFFADRVQCKP-SANZOQRGSA-N PI(36:1) 3.799089265 864.5734755 PONHAMBNZIFEKT-HLQOLDBXSA-N PS(40:8) 3.764937218 831.5066867 PS(40:5) 3.77961779 837.5523816 PS(40:4) 3.77998809 839.567606 WRMIIYGKZNZHOI-ZAMPDNBRSA-N PS(42:10) 3.751174232 855.5058934 KOIAYCUGSWJEHX-DQKFIKIFSA-N PI(40:5) 3.77737179 912.5729789 Fumarate 15.52611336 116.01095 C00122 HMDB00134 VZCYOOQTPOCHFL-OWOJBTEDSA-N Acetoacetate 13.35215568 102.0316622 C00164 HMDB00060 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N 2-Oxobutanoate 14.76641628 102.0316673 C00109 HMDB00005 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N Succinate 14.83835887 118.0266177 C00042 HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N (S)-Malate 15.64549313 134.0215591 C00149 HMDB00156 BJEPYKJPYRNKOW-REOHCLBHSA-N (R,R)-Tartaric acid 17.15743702 150.0165037 C00898 HMDB00956 FEWJPZIEWOKRBE-UHFFFAOYSA-N L-Aspartate 14.77100706 133.0375165 C00049 HMDB00191 CKLJMWTZIZZHCS-REOHCLBHSA-N D-Erythrose 10.43513577 120.0422634 C01796 HMDB02649 FMAORJIQYMIRHF-HERZVMAMSA-N Erythronicacid 16.02896177 136.0372773 HMDB00613 JPIJQSOTBSSVTP-PWNYCUMCSA-N [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 12.20053282 136.0372502 C01620 HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N dihydrogeranylgeranyl-bacteriopheophytin 3.786847237 884.5440456 FZUVLSHMHOGMOP-QVTGIAMISA-N D-Xylose 12.28070432 150.0528765 C00181 HMDB00098 SRBFZHDQGSBBOR-IOVATXLUSA-N D-Ribose 11.65250805 150.0529064 C00121 HMDB00283 HMFHBZSHGGEWLO-SOOFDHNKSA-N D-Xylonate 12.64401266 166.0477268 C00502 QXKAIJAYHKCRRA-RUVKFHFMSA-M D-Arabinonate 13.06879232 166.0477264 C00878 QXKAIJAYHKCRRA-JJYYJPOSSA-M D-Ribose 5-phosphate 15.36506866 230.0191579 C00117 HMDB01548 KTVPXOYAKDPRHY-SOOFDHNKSA-N D-Ribose 1,5-bisphosphate 17.30809775 309.9856311 C01151 HMDB11688 AAAFZMYJJHWUPN-TXICZTDVSA-N 2-C-Methyl-D-erythritol 4-phosphate 12.70480002 216.0400544 C11434 XMWHRVNVKDKBRG-UHNVWZDZSA-N 2,3-Dihydroxy-2,4-cyclopentadien-1-one 17.63775658 112.0160324 (S)-Dihydroorotate 10.82170481 158.0327078 C00337 HMDB00528 UFIVEPVSAGBUSI-REOHCLBHSA-N Pyrazinemethanethiol 14.72466706 126.025147 cis-Acetylacrylate 13.59390059 114.0317075 C07091 XGTKSWVCNVUVHG-IHWYPQMZSA-N 2-Hydroxy-2,4-pentadienoate 14.6991598 114.031688 C00596 VHTQQDXPNUTMNB-ONEGZZNKSA-N Mesaconate 11.63085898 130.0266535 C01732 HMDB00749 LMFA01170116 HNEGQIOMVPPMNR-NSCUHMNNSA-N 2-Oxoglutarate 15.22875163 146.0216253 C00026 HMDB00208 KPGXRSRHYNQIFN-UHFFFAOYSA-N L-1-Pyrroline-3-hydroxy-5-carboxylate 9.456250685 129.0426125 C04281 HMDB01369 WFOFKRKDDKGRIK-DMTCNVIQSA-N 5-Oxoproline 10.02860768 129.0426115 C01879 HMDB00267 ODHCTXKNWHHXJC-VKHMYHEASA-N 2-Acetolactate 12.54271909 132.0422827 C00900 HMDB06833 NMDWGEGFJUBKLB-UHFFFAOYSA-N (S)-2-Acetolactate 14.54731484 132.0423234 C06010 HMDB06855 NMDWGEGFJUBKLB-YFKPBYRVSA-N (R)-2-Hydroxyglutarate 14.83999004 148.0371912 C01087 HMDB00606 HWXBTNAVRSUOJR-GSVOUGTGSA-N 2-Dehydro-D-xylonate 12.39114613 164.032073 C02928 NKOHBIIOWAKHMF-GBXIJSLDSA-N phosphinomethylisomalate 13.16005459 212.0085395 P-DPD 12.50228974 212.0086145 DTZHMTDUIGHESZ-UHFFFAOYSA-L phosphinomethylmalate 15.20879056 212.0086526 [FA oxo(6:0)] 2-oxo-hexanoic acid 4.78679371 130.0630292 C00902 HMDB01864 LMFA01060007 XNIHZNNZJHYHLC-UHFFFAOYSA-N (S)-2-Aceto-2-hydroxybutanoate 12.75426009 146.0579621 C06006 HMDB06900 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N 3,3'-Thiobispropanoic acid 7.878141887 178.0300354 L-Rhamnono-1,4-lactone 7.95070414 162.0528523 C02991 VASLEPDZAKCNJX-KLVWXMOXSA-N D-Glucono-1,5-lactone 11.67942391 178.0477562 C00198 HMDB00150 PHOQVHQSTUBQQK-SQOUGZDYSA-N L-Galactono-1,4-lactone 12.41729747 178.0477998 C01115 SXZYCXMUPBBULW-NEEWWZBLSA-N D-Galacturonate 14.25161192 194.0426617 C00333 AEMOLEFTQBMNLQ-YMDCURPLSA-N D-Glucarate 16.67161468 210.0376238 C00818 DSLZVSRJTYRBFB-LLEIAEIESA-L 4-Hydroxy-4-methylglutamate 12.86302577 177.063792 C06034 ONTAOGAXMOTXQW-DZSWIPIPSA-N Ala-Ser 11.4646638 176.0797141 [FA (6:0)] hexanal 4.271237665 100.0888177 C02373 HMDB05994 LMFA06000109 JARKCYVAAOWBJS-UHFFFAOYSA-N 4-Hydroxyhexan-3-one 4.798891508 116.0837211 C02948 LMFA12000029 SKCYVGUCBRYGTE-UHFFFAOYSA-N L-Rhamnose 11.34925403 164.068578 C00507 HMDB00849 SHZGCJCMOBCMKK-JFNONXLTSA-N D-Glucose 12.46862 180.0633916 C00221 HMDB00122 WQZGKKKJIJFFOK-GASJEMHNSA-N D-Fructose 16.99929997 180.0634583 C00095 HMDB00660 RFSUNEUAIZKAJO-VRPWFDPXSA-N D-Galactose 14.65224667 180.0633934 C00124 HMDB00143 WQZGKKKJIJFFOK-SVZMEOIVSA-N D-Mannonate 14.07861305 196.0583154 C00514 RGHNJXZEOKUKBD-MBMOQRBOSA-M D-Gluconic acid 13.23061836 196.0582709 C00257 HMDB00625 RGHNJXZEOKUKBD-SQOUGZDYSA-N 6-Phospho-D-gluconate 17.2748544 276.024685 C00345 HMDB01316 BIRSGZKFKXLSJQ-SQOUGZDYSA-N 2-Carboxy-D-arabinitol 1-phosphate 16.73913327 276.0247202 C04234 UJTMIRNFEXKGMS-UHFFFAOYSA-N L-Fuculose 1-phosphate 15.20879577 244.0348228 C01099 KNYGWWDTPGSEPD-LFRDXLMFSA-N D-Glucose 1-phosphate 14.95610883 260.0295875 C00103 HMDB01586 HXXFSFRBOHSIMQ-VFUOTHLCSA-N D-Glucose 6-phosphate 16.48238151 260.029677 C00092 HMDB01401 NBSCHQHZLSJFNQ-GASJEMHNSA-N D-Fructose 6-phosphate 15.6705269 260.029631 C00085 HMDB00124 BGWGXPAPYGQALX-VRPWFDPXSA-N D,L-alpha-methylphosphinothricin 12.35726142 195.0662773 D-Fructose 1,6-bisphosphate 17.63139495 339.9961954 C00354 HMDB01058 RNBGYGVWRKECFJ-VRPWFDPXSA-N beta-D-Fructose 2,6-bisphosphate 15.14113296 339.9960943 C00665 HMDB01047 YXWOAJXNVLXPMU-ZXXMMSQZSA-N methanofuran biosynththesis intermediate MF1 16.55803978 355.9911508 PQFGZNSCURWXJH-UHFFFAOYSA-I Mannitol 13.91873184 182.079052 C00392 HMDB00765 FBPFZTCFMRRESA-UHFFFAOYSA-N Glycerophosphoglycerol 12.47405444 246.0504138 C03274 LLCSXHMJULHSJN-UHFFFAOYSA-N 2-deoxyglucose-6-phosphate 13.95527538 246.0504199 VVBOYOOUAHKCCJ-PBXRRBTRSA-N D-Mannitol 1-phosphate 14.97837568 262.0452746 C00644 HMDB01530 GACTWZZMVMUKNG-UHFFFAOYSA-N NicotinamideN-oxide 7.886236967 138.0429906 HMDB02730 USSFUVKEHXDAPM-UHFFFAOYSA-N 4-Nitroaniline 12.28120451 138.0427746 C02126 TYMLOMAKGOJONV-UHFFFAOYSA-N Thiourocanic acid 14.72445405 170.01473 C05571 ZBKFFCZXHBPGFK-OWOJBTEDSA-N cis-Aconitate 17.37431717 174.0164256 C00417 HMDB00072 GTZCVFVGUGFEME-IWQZZHSRSA-N Hydantoin-5-propionate 15.22242966 172.0484058 C05565 HMDB01212 VWFWNXQAMGDPGG-UHFFFAOYSA-N Chloraminophenamide 7.899999127 284.9645203 C07460 IHJCXVZDYSXXFT-UHFFFAOYSA-N Citrate 17.66681003 192.0270584 C00158 HMDB00094 KRKNYBCHXYNGOX-UHFFFAOYSA-N N-Acetyl-L-aspartate 14.3412509 175.0481051 C01042 HMDB00812 OTCCIMWXFLJLIA-BYPYZUCNSA-N (S)-AMPA 14.28110312 186.0640574 C13672 UUDAMDVQRQNNHZ-YFKPBYRVSA-N 2-Isopropylmaleate 7.865332728 158.0579212 C02631 HMDB12241 NJMGRJLQRLFQQX-HYXAFXHYSA-N N-Acetyl-L-glutamate 13.86619679 189.0639614 C00624 HMDB01138 RFMMMVDNIPUKGG-YFKPBYRVSA-N Ala-Asp 14.45692068 204.0745228 XAEWTDMGFGHWFK-IMJSIDKUSA-N Quinate 12.37382919 192.0634352 C00296 HMDB03072 AAWZDTNXLSGCEK-WYWMIBKRSA-N 5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone 13.75554528 192.0635075 C01295 VKPFEZAOAAZDPP-QCNSFQOVSA-N 3-O-Methyl-myo-inositol 11.138491 194.0790296 C03660 DSCFFEYYQKSRSV-ABXOWTNVSA-N 5-O-Methyl-myo-inositol 12.4932139 194.0789828 C03365 DSCFFEYYQKSRSV-GWJPIIGYSA-N beta-D-Sedoheptulopyranose 13.6518751 210.0740011 C08355 HAIWUXASLYEWLM-BNWJMWRWSA-N Sedoheptulose 11.55422471 210.0740558 C02076 HMDB03219 HAIWUXASLYEWLM-QTSLKERKSA-N (S)-Carnitine 11.04792742 161.105237 C15025 PHIQHXFUZVPYII-LURJTMIESA-N D-Sedoheptulose 7-phosphate 15.95163644 290.0403219 C05382 JDTUMPKOJBQPKX-UHFFFAOYSA-N D-Sedoheptulose 1,7-bisphosphate 17.88261225 370.0068908 C00447 OKHXOUGRECCASI-UHFFFAOYSA-N Gentisate aldehyde 7.853276465 138.0316896 C05585 HMDB04062 CLFRCXCBWIQVRN-UHFFFAOYSA-N 3-Acetylpyridine 4.804598468 121.0527841 Anthranilate 6.957691443 137.0477071 C00108 HMDB01123 RWZYAGGXGHYGMB-UHFFFAOYSA-N 2,3,5-Trihydroxytoluene 12.75856646 140.047369 C03338 GIGNQZIJYUEWTI-UHFFFAOYSA-N Benzyl sulfate 5.171701345 188.0143646 5-Acetyl-2,4-dimethyloxazole 7.883715218 139.0633553 Ethyl 2-pyrrolecarboxylate 5.243668398 139.0633713 2,3,4,5-Tetrahydrodipicolinate 7.875722208 171.0532114 C03972 HMDB12289 CXMBCXQHOXUCEO-BYPYZUCNSA-N vanillylamine 7.86604311 153.0790103 C16666 HMDB12309 WRPWWVNUCXQDQV-UHFFFAOYSA-N L-Noradrenaline 13.78431844 169.0737897 C00547 HMDB00216 SFLSHLFXELFNJZ-QMMMGPOBSA-N Asp-Asp 17.04708218 248.0645226 FRYULLIZUDQONW-IMJSIDKUSA-N Gly-His 11.81423872 212.0908894 RXAOVSDTBKWPLP-GDVGLLTNSA-N Pyridoxine phosphate 13.64024212 249.0403148 C00627 HMDB01319 WHOMFKWHIQZTHY-UHFFFAOYSA-N Glu-Ser 15.3486008 234.0851428 FA (8:1) octenal 4.250360815 126.104478 LMFA06000029 LVBXEMGDVWVTGY-VOTSOKGWSA-N FA (8:1) 4.617379297 142.0994442 HMDB00392 LMFA01030018 CWMPPVPFLSZGCY-SREVYHEPSA-N N-Acetyl-D-fucosamine 10.82511556 205.0950018 C15480 XOCCAGJZGBCJME-IANFNVNHSA-N N-Acetyl-D-glucosaminate 12.50475837 237.0848812 C01133 LZKNVSNNPRQZJB-UHFFFAOYSA-N 3-Deoxy-D-manno-octulosonate 8-phosphate 15.08168754 318.0352889 C04478 RTNBXJBOAIDPME-SHUUEZRQSA-N D-glycero-L-galacto-Octulose 15.21863348 240.0844989 N-Acetyl-D-glucosamine 1,6-bisphosphate 16.58214329 381.0227221 C04461 WBYIPZVSBSKNQR-FMDGEEDCSA-N N-Ethylglycocyamine 13.33746766 207.1107942 C02852 CTNBESGEKMCKRZ-AACCOFLISA-N octulose 8-phosphate 16.19813558 320.0510122 HEPES 10.42428963 238.0985399 JKMHFZQWWAIEOD-UHFFFAOYSA-N PIPES 13.97288143 302.0606968 IHPYMWDTONKSCO-UHFFFAOYSA-N 4-Hydroxyphenylglyoxylate 14.92329276 166.0266519 C03590 KXFJZKUFXHWWAJ-UHFFFAOYSA-N Phthalate 13.97357356 166.0266468 C01606 HMDB02107 XNGIFLGASWRNHJ-UHFFFAOYSA-N 2-Phenylacetamide 7.7263131 135.0684365 C02505 HMDB10715 LSBDFXRDZJMBSC-UHFFFAOYSA-N N-Acetoxyarylamine 4.84268832 151.0633861 C02709 BJKZXRGDVGYJTP-UHFFFAOYSA-N 4-Pyridoxate 7.877993435 183.0532363 C00847 HMDB00017 HXACOUQIXZGNBF-UHFFFAOYSA-N Clavulanic acid 7.869933878 199.0481393 C06662 HZZVJAQRINQKSD-PBFISZAISA-N 3-(4-Hydroxyphenyl)lactate 8.688627435 182.0579522 C03672 HMDB00755 JVGVDSSUAVXRDY-UHFFFAOYSA-N 3-Amino-3-(4-hydroxyphenyl)propanoate 7.860319717 181.0739364 C04368 HMDB03831 JYPHNHPXFNEZBR-UHFFFAOYSA-N N,N-Dihydroxy-L-tyrosine 12.49042067 213.0637911 C15503 QPHSFUGCBGILSS-QMMMGPOBSA-N 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 14.53838976 229.0585031 C04796 FNEGJFDTWWXQES-QTWONPPNSA-N N-Succinyl-L-glutamate 13.78535167 247.069049 C05931 JCNBNOQGFSXOML-YFKPBYRVSA-N Aspartyl-Proline 15.21499532 230.0902244 Ala-Asp-Gly 14.24831289 261.0957459 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide 15.49649049 338.0621965 C04677 HMDB01517 NOTGFIUVDGNKRI-UUOKFMHZSA-N Val-Asp 12.69051115 232.1056983 (+/-)-Methyl 5-acetoxyhexanoate 4.783960707 188.1048869 2(alpha-D-Mannosyl)-D-glycerate 14.68170532 268.0793871 C11544 DDXCFDOPXBPUJC-SAYMMRJXSA-N D-4'-Phosphopantothenate 14.8550743 299.0769796 C03492 HMDB01016 XHFVGHPGDLDEQO-ZETCQYMHSA-N 3-beta-D-Galactosyl-sn-glycerol 13.71594233 254.1001057 C05401 HMDB06790 NHJUPBDCSOGIKX-NTXXKDEISA-N sn-glycero-3-Phospho-1-inositol 15.90531542 334.0666501 C01225 HMDB11649 BMVUIWJCUQSHLZ-UJGXJMNGSA-N nonulose 9-phosphate 16.60529576 350.06165 4-oxo-4-(3-pyridyl)-butanoate 5.975892785 179.0582787 JGSUNMCABQUBOY-UHFFFAOYSA-M 3-Succinoylpyridine 6.550404218 179.0582803 HMDB00992 JGSUNMCABQUBOY-UHFFFAOYSA-N N-Acetylanthranilate 7.135618957 179.0582739 C06332 QSACCXVHEVWNMX-UHFFFAOYSA-N Hippurate 7.96383069 179.0582689 C01586 HMDB11723 QIAFMBKCNZACKA-UHFFFAOYSA-N Methyl n-formylanthranilate 4.781515225 179.0582893 Hydroxymethylphosphonate 14.31153333 111.9924328 C06455 GTTBQSNGUYHPNK-UHFFFAOYSA-N Sulfate 15.91349554 97.96754115 C00059 HMDB01448 QAOWNCQODCNURD-UHFFFAOYSA-N Orthophosphate 17.2711082 97.97681347 C00009 HMDB02142 NBIIXXVUZAFLBC-UHFFFAOYSA-N METABOLITES_END #END