#METABOLOMICS WORKBENCH DovileAnderson_20231217_221628 DATATRACK_ID:4533 STUDY_ID:ST003036 ANALYSIS_ID:AN004977 PROJECT_ID:PR001879 VERSION 1 CREATED_ON January 8, 2024, 9:44 am #PROJECT PR:PROJECT_TITLE Identifying and mathematically modeling the time-course of extracellular PR:PROJECT_TITLE metabolic markers associated with resistance to ceftolozane/tazobactam in PR:PROJECT_TITLE Pseudomonas aeruginosa PR:PROJECT_TYPE Biomedical research PR:PROJECT_SUMMARY Extracellular bacterial metabolites have potential as markers of bacterial PR:PROJECT_SUMMARY growth and resistance emergence, but have not been evaluated in dynamic in vitro PR:PROJECT_SUMMARY studies. We investigated the dynamic metabolomic footprint of a PR:PROJECT_SUMMARY multidrug-resistant hypermutable Pseudomonas aeruginosa isolate exposed to PR:PROJECT_SUMMARY ceftolozane/tazobactam as continuous infusion (4.5g/day, 9g/day) in a PR:PROJECT_SUMMARY hollow-fiber infection model over 7-9 days in biological replicates (n=5). PR:PROJECT_SUMMARY Bacterial samples were collected at 0, 7, 23, 47, 71, 95, 143, 167, 191 and PR:PROJECT_SUMMARY 215h, the supernatant quenched and extracellular metabolites extracted. PR:PROJECT_SUMMARY Metabolites were analyzed via untargeted metabolomics, including hierarchical PR:PROJECT_SUMMARY clustering and correlation with quantified total and resistant bacterial PR:PROJECT_SUMMARY populations. The time-courses of five metabolites were mathematically modeled. PR:PROJECT_SUMMARY These five (of 1921 detected) metabolites were from enriched pathways (arginine PR:PROJECT_SUMMARY and central carbon metabolism). Absorbed L-arginine and secreted L-ornithine PR:PROJECT_SUMMARY were highly correlated with the total bacterial population (r -0.79 and 0.82 PR:PROJECT_SUMMARY respectively, p<0.0001). Ribose-5-phosphate, sedoheptulose-7-phosphate and PR:PROJECT_SUMMARY trehalose-6-phosphate correlated with the resistant subpopulation (0.64, 0.64 PR:PROJECT_SUMMARY and 0.67, respectively, p<0.0001), and were likely secreted due to resistant PR:PROJECT_SUMMARY growth overcoming oxidative and osmotic stress induced by PR:PROJECT_SUMMARY ceftolozane/tazobactam. Using PK/PD-based transduction models, these metabolites PR:PROJECT_SUMMARY were successfully modeled based on the total or resistant bacterial populations. PR:PROJECT_SUMMARY The models well described the abundance of each metabolite across the differing PR:PROJECT_SUMMARY time-course profiles of biological replicates, based on bacterial killing and, PR:PROJECT_SUMMARY importantly, resistant regrowth. These proof-of-concept studies suggest further PR:PROJECT_SUMMARY exploration is warranted to determine the generalizability of these findings. PR:PROJECT_SUMMARY The metabolites modeled in this work are not exclusive to bacterial cells. PR:PROJECT_SUMMARY Future studies may use this approach to identify bacteria-specific metabolites PR:PROJECT_SUMMARY correlating with resistance, which would ultimately be extremely useful for PR:PROJECT_SUMMARY clinical translation. PR:INSTITUTE Monash Institute of Pharmaceutical Sciences PR:DEPARTMENT Drug Delivery, Disposition and Dynamics PR:LABORATORY Cornelia Landersdorfer PR:LAST_NAME Landersdorfer PR:FIRST_NAME Cornelia PR:ADDRESS 399 Royal Pd PR:EMAIL cornelia.landersdorfer@monash.edu PR:PHONE +61 3 9903 9061 #STUDY ST:STUDY_TITLE Identifying and mathematically modeling the time-course of extracellular ST:STUDY_TITLE metabolic markers associated with resistance to ceftolozane/tazobactam in ST:STUDY_TITLE Pseudomonas aeruginosa - Part 2 ST:STUDY_SUMMARY Extracellular bacterial metabolites have potential as markers of bacterial ST:STUDY_SUMMARY growth and resistance emergence, but have not been evaluated in dynamic in vitro ST:STUDY_SUMMARY studies. We investigated the dynamic metabolomic footprint of a ST:STUDY_SUMMARY multidrug-resistant hypermutable Pseudomonas aeruginosa isolate exposed to ST:STUDY_SUMMARY ceftolozane/tazobactam as continuous infusion (4.5g/day, 9g/day) in a ST:STUDY_SUMMARY hollow-fiber infection model over 7-9 days in biological replicates (n=5). ST:STUDY_SUMMARY Bacterial samples were collected at 0, 7, 23, 47, 71, 95, 143, 167, 191 and ST:STUDY_SUMMARY 215h, the supernatant quenched and extracellular metabolites extracted. ST:STUDY_SUMMARY Metabolites were analyzed via untargeted metabolomics, including hierarchical ST:STUDY_SUMMARY clustering and correlation with quantified total and resistant bacterial ST:STUDY_SUMMARY populations. The time-courses of five metabolites were mathematically modeled. ST:STUDY_SUMMARY These five (of 1921 detected) metabolites were from enriched pathways (arginine ST:STUDY_SUMMARY and central carbon metabolism). Absorbed L-arginine and secreted L-ornithine ST:STUDY_SUMMARY were highly correlated with the total bacterial population (r -0.79 and 0.82 ST:STUDY_SUMMARY respectively, p<0.0001). Ribose-5-phosphate, sedoheptulose-7-phosphate and ST:STUDY_SUMMARY trehalose-6-phosphate correlated with the resistant subpopulation (0.64, 0.64 ST:STUDY_SUMMARY and 0.67, respectively, p<0.0001), and were likely secreted due to resistant ST:STUDY_SUMMARY growth overcoming oxidative and osmotic stress induced by ST:STUDY_SUMMARY ceftolozane/tazobactam. Using PK/PD-based transduction models, these metabolites ST:STUDY_SUMMARY were successfully modeled based on the total or resistant bacterial populations. ST:STUDY_SUMMARY The models well described the abundance of each metabolite across the differing ST:STUDY_SUMMARY time-course profiles of biological replicates, based on bacterial killing and, ST:STUDY_SUMMARY importantly, resistant regrowth. These proof-of-concept studies suggest further ST:STUDY_SUMMARY exploration is warranted to determine the generalizability of these findings. ST:STUDY_SUMMARY The metabolites modeled in this work are not exclusive to bacterial cells. ST:STUDY_SUMMARY Future studies may use this approach to identify bacteria-specific metabolites ST:STUDY_SUMMARY correlating with resistance, which would ultimately be extremely useful for ST:STUDY_SUMMARY clinical translation. ST:INSTITUTE Monash Institute of Pharmaceutical Sciences ST:DEPARTMENT Drug Delivery, Disposition and Dynamics ST:LABORATORY Cornelia Landersdorfer ST:LAST_NAME Landersdorfer ST:FIRST_NAME Cornelia ST:ADDRESS 399 Royal Pd ST:EMAIL cornelia.landersdorfer@monash.edu ST:NUM_GROUPS 6 groups with time points ST:TOTAL_SUBJECTS NA ST:NUM_MALES NA ST:NUM_FEMALES NA ST:PUBLICATIONS Identifying and mathematically modeling the time-course of extracellular ST:PUBLICATIONS metabolic markers associated with resistance to ceftolozane/tazobactam in ST:PUBLICATIONS Pseudomonas aeruginosa ST:STUDY_TYPE Biomedical research ST:PHONE +61 3 9903 9061 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Pseudomonas aeruginosa SU:TAXONOMY_ID 287 SU:GENOTYPE_STRAIN CW41 SU:AGE_OR_AGE_RANGE NA SU:WEIGHT_OR_WEIGHT_RANGE NA SU:GENDER Not applicable #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - M_Control_7h_A treatment:M_Control_7h RAW_FILE_NAME=M_Control_7h_A SUBJECT_SAMPLE_FACTORS - M_Control_7h_B treatment:M_Control_7h RAW_FILE_NAME=M_Control_7h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_7h_E treatment:M_Cefto_3g_7h RAW_FILE_NAME=M_Cefto_3g_7h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_7h_F treatment:M_Cefto_3g_7h RAW_FILE_NAME=M_Cefto_3g_7h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_7h_i treatment:M_Cefto_6g_7h RAW_FILE_NAME=M_Cefto_6g_7h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_7h_J treatment:M_Cefto_6g_7h RAW_FILE_NAME=M_Cefto_6g_7h_J SUBJECT_SAMPLE_FACTORS - M_Control_23h_A treatment:M_Control_23h RAW_FILE_NAME=M_Control_23h_A SUBJECT_SAMPLE_FACTORS - M_Control_23h_B treatment:M_Control_23h RAW_FILE_NAME=M_Control_23h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_23h_E treatment:M_Cefto_3g_23h RAW_FILE_NAME=M_Cefto_3g_23h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_23h_F treatment:M_Cefto_3g_23h RAW_FILE_NAME=M_Cefto_3g_23h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_23h_i treatment:M_Cefto_6g_23h RAW_FILE_NAME=M_Cefto_6g_23h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_23h_J treatment:M_Cefto_6g_23h RAW_FILE_NAME=M_Cefto_6g_23h_J SUBJECT_SAMPLE_FACTORS - M_Control_47h_A treatment:M_Control_47h RAW_FILE_NAME=M_Control_47h_A SUBJECT_SAMPLE_FACTORS - M_Control_47h_B treatment:M_Control_47h RAW_FILE_NAME=M_Control_47h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_47h_E treatment:M_Cefto_3g_47h RAW_FILE_NAME=M_Cefto_3g_47h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_47h_F treatment:M_Cefto_3g_47h RAW_FILE_NAME=M_Cefto_3g_47h_F SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_47h_i treatment:M_Cefto_6g_47h RAW_FILE_NAME=M_Cefto_6g_47h_i SUBJECT_SAMPLE_FACTORS - M_Cefto_6g_47h_J treatment:M_Cefto_6g_47h RAW_FILE_NAME=M_Cefto_6g_47h_J SUBJECT_SAMPLE_FACTORS - M_Control_71h_A treatment:M_Control_71h RAW_FILE_NAME=M_Control_71h_A SUBJECT_SAMPLE_FACTORS - M_Control_71h_B treatment:M_Control_71h RAW_FILE_NAME=M_Control_71h_B SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_71h_E treatment:M_Cefto_3g_71h RAW_FILE_NAME=M_Cefto_3g_71h_E SUBJECT_SAMPLE_FACTORS - M_Cefto_3g_71h_F treatment:M_Cefto_3g_71h RAW_FILE_NAME=M_Cefto_3g_71h_F SUBJECT_SAMPLE_FACTORS - 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BR_Blank_broth_B4_i treatment:BR_Blank_broth_B4 RAW_FILE_NAME=BR_Blank_broth_B4_i SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B2_J treatment:BR_Blank_broth_B2 RAW_FILE_NAME=BR_Blank_broth_B2_J SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B3_J treatment:BR_Blank_broth_B3 RAW_FILE_NAME=BR_Blank_broth_B3_J SUBJECT_SAMPLE_FACTORS - BR_Blank_broth_B4_J treatment:BR_Blank_broth_B4 RAW_FILE_NAME=BR_Blank_broth_B4_J SUBJECT_SAMPLE_FACTORS - Blank_1 treatment:Extraction blank RAW_FILE_NAME=Blank_1 SUBJECT_SAMPLE_FACTORS - Blank_2 treatment:Extraction blank RAW_FILE_NAME=Blank_2 SUBJECT_SAMPLE_FACTORS - Blank_3 treatment:Extraction blank RAW_FILE_NAME=Blank_3 SUBJECT_SAMPLE_FACTORS - Blank_4 treatment:Extraction blank RAW_FILE_NAME=Blank_4 SUBJECT_SAMPLE_FACTORS - Blank_5 treatment:Extraction blank RAW_FILE_NAME=Blank_5 SUBJECT_SAMPLE_FACTORS - Blank_6 treatment:Extraction blank RAW_FILE_NAME=Blank_6 SUBJECT_SAMPLE_FACTORS - QC_1 treatment:Pooled QC RAW_FILE_NAME=QC_1 SUBJECT_SAMPLE_FACTORS - QC_2 treatment:Pooled QC RAW_FILE_NAME=QC_2 SUBJECT_SAMPLE_FACTORS - QC_3 treatment:Pooled QC RAW_FILE_NAME=QC_3 SUBJECT_SAMPLE_FACTORS - QC_4 treatment:Pooled QC RAW_FILE_NAME=QC_4 SUBJECT_SAMPLE_FACTORS - QC_5 treatment:Pooled QC RAW_FILE_NAME=QC_5 SUBJECT_SAMPLE_FACTORS - QC_6 treatment:Pooled QC RAW_FILE_NAME=QC_6 #COLLECTION CO:COLLECTION_SUMMARY A hypermutable P. aeruginosa clinical isolate, CW41, was challenged with CO:COLLECTION_SUMMARY ceftolozane-tazobactam (Zerbaxa®, MSD, Australia) in the HFIM (C3008-1 CO:COLLECTION_SUMMARY cartridges; FiberCell Systems Inc., Frederick, MD, USA), in five biological CO:COLLECTION_SUMMARY replicates performed across two studies. The first study, with replicates 1 and CO:COLLECTION_SUMMARY 2, was conducted over 167 h and the second study, with replicates 3, 4 and 5, CO:COLLECTION_SUMMARY over 215 h. Briefly, the studied isolate was characterized as susceptible to CO:COLLECTION_SUMMARY ceftolozane-tazobactam (MIC 4 mg/L), and MDR (i.e. resistant to at least 1 CO:COLLECTION_SUMMARY antibiotic from each of ≥3 antibiotic classes) (17-20). The HFIM studies used CO:COLLECTION_SUMMARY cation-adjusted Mueller Hinton broth (CAMHB) and agar (CAMHA) [Becton Dickinson CO:COLLECTION_SUMMARY & Co., Sparks, MD, USA, with 25.0 mg/L Ca2+ and 12.5 mg/L Mg2+]. CO:COLLECTION_SUMMARY Ceftolozane-tazobactam was administered to simulate steady-state concentrations CO:COLLECTION_SUMMARY of ceftolozane predicted to occur in the epithelial lining fluid of the lung in CO:COLLECTION_SUMMARY patients with CF, following daily doses of 3 g/1.5 g and 6 g/3 g via continuous CO:COLLECTION_SUMMARY infusion (10.6 and 21.3 mg/L, respectively) (21-23). Total bacterial populations CO:COLLECTION_SUMMARY were quantified on antibiotic-free CAMHA, and resistant subpopulations on CAMHA CO:COLLECTION_SUMMARY containing ceftolozane-tazobactam (12 and 20 mg/L). CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY Ceftolozane-tazobactam was administered to simulate steady-state concentrations TR:TREATMENT_SUMMARY of ceftolozane predicted to occur in the epithelial lining fluid of the lung in TR:TREATMENT_SUMMARY patients with CF, following daily doses of 3 g/1.5 g and 6 g/3 g via continuous TR:TREATMENT_SUMMARY infusion (10.6 and 21.3 mg/L, respectively) (21-23). Total bacterial populations TR:TREATMENT_SUMMARY were quantified on antibiotic-free CAMHA, and resistant subpopulations on CAMHA TR:TREATMENT_SUMMARY containing ceftolozane-tazobactam (12 and 20 mg/L). TR:TREATMENT_COMPOUND Ceftolozane-tazobactam TR:TREATMENT_DOSE 3 g and 6 g TR:TREATMENT_DOSEVOLUME 10.6 and 21.3 mg/L #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Each sample (25 µL) was added to 100 µL of pre-chilled methanol containing the SP:SAMPLEPREP_SUMMARY internal standards (CHAPS, CAPS, TRIS and PIPES) at 1 µM. This mixture was SP:SAMPLEPREP_SUMMARY vortexed, and subsequently centrifuged at 14800 x g and 4°C for 10 min .The SP:SAMPLEPREP_SUMMARY final supernatant samples containing the extracted extracellular metabolites SP:SAMPLEPREP_SUMMARY were stored at -80°C until LC-MS analysis was performed (Figure S2B). SP:PROCESSING_METHOD IDEOM SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC chromatography at pH 9 using pos neg switching CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um) CH:SOLVENT_A 20 mM ammonium carbonate CH:SOLVENT_B acetonitrile CH:FLOW_GRADIENT 0 min - 80%B, 15 min - 50%B, 18 min - 5%B, 21 min - 5%B, 24 min - 80%B, 32 min - CH:FLOW_GRADIENT 80%B CH:FLOW_RATE 0.3 ml/min CH:COLUMN_TEMPERATURE 25 C CH:METHODS_FILENAME Metabolomics_pHILIC_Parkville_v1.pdf CH:WASHING_BUFFER syringe wash 50% IPA #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Monash Proteomics and Metabolomics Platform AN:OPERATOR_NAME Dovile Anderson AN:DETECTOR_TYPE Full scan AN:SOFTWARE_VERSION XCalibur 4.6 AN:ACQUISITION_DATE 24/04/2020 AN:ANALYSIS_PROTOCOL_FILE PQMS3-MPMF-WIN-0501_LCMS_data_acquisition_for_untargeted_metabolomics_analysis.pdf AN:ACQUISITION_PARAMETERS_FILE Metabolomics_pHILIC_Parkville_v1.pdf AN:DATA_FORMAT .RAW #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS polarity switching used, resolution 35 k, full scan MS:CAPILLARY_TEMPERATURE 300 C MS:CAPILLARY_VOLTAGE 3.5 kV MS:COLLISION_ENERGY NA MS:DRY_GAS_FLOW 50 MS:DRY_GAS_TEMP 120 MS:ION_SOURCE_TEMPERATURE 120 C MS:MASS_ACCURACY 3 ppm MS:PRECURSOR_TYPE [M+H]+ #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples M_Control_7h_A M_Control_7h_B M_Cefto_3g_7h_E M_Cefto_3g_7h_F M_Cefto_6g_7h_i M_Cefto_6g_7h_J M_Control_23h_A M_Control_23h_B M_Cefto_3g_23h_E M_Cefto_3g_23h_F M_Cefto_6g_23h_i M_Cefto_6g_23h_J M_Control_47h_A M_Control_47h_B M_Cefto_3g_47h_E M_Cefto_3g_47h_F M_Cefto_6g_47h_i M_Cefto_6g_47h_J M_Control_71h_A M_Control_71h_B M_Cefto_3g_71h_E M_Cefto_3g_71h_F M_Cefto_6g_71h_i M_Cefto_6g_71h_J M_Control_95h_A M_Control_95h_B 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3296335 2744424 3070224 2760911 2331519 4991810 3648858 2699852 3191198 2121008 4182373 4908521 4584490 2901879 3749152 2235778 3822842 4615167 4315915 2843800 3115381 3650974 3081438 3543673 3762841 3112817 3695097 2307704 2559253 2607149 2439552 2409714 2416303 2256112 2583637 3278460 2595529 2647069 148505 160528 204539 205976 162831 167521 3931894 3662924 2632039 3018255 2752631 3108602 Allysine 488910 787957 530884 525900 591807 424246 1016888 949846 525525 479054 498313 480375 1144608 1951458 710141 386841 338662 462508 1318335 1257824 900017 1071231 560169 626079 1497013 1326191 1312735 1259674 1259557 900053 2364544 2126995 1820380 2541510 1089571 1393450 2700600 2963161 2422763 2406381 1103766 3945156 522604 437183 533140 472036 601375 444191 442747 578880 407885 474912 538330 691649 454750 592244 451972 156449 161477 214643 197140 200237 175958 1053679 1155054 1242576 1036381 1082060 877247 PE(38:2) 195831 195667 211192 163495 217139 157872 170625 178889 185223 168379 181227 235711 218604 210089 158514 208702 182681 175712 221993 338923 166298 251581 159557 194464 200547 249339 172033 226057 399008 300287 490459 449536 615841 437468 813595 637805 581128 534630 685315 732506 1091076 810307 162465 151195 183234 202620 167061 162828 202552 187147 216965 181720 211934 209394 184019 205464 171680 172147 185745 192750 194569 232873 216605 224593 269975 288728 349919 297983 337267 N-Decanoylglycine 390668 410352 355438 347894 503047 373510 406185 481043 504107 446940 364189 471824 294820 339030 428120 468354 356653 410712 409852 339397 490074 432692 443066 528504 380459 453092 357826 406688 408525 317481 437144 426976 454292 326060 335250 338483 441111 361989 337087 365988 416342 458575 418210 292640 381264 498846 431064 332459 475213 320048 374720 383309 338308 242472 569708 326269 415480 200416 181603 220668 193657 210751 228987 491800 360791 396810 348324 459564 377878 FA (13:2) tridecadienoic acid 1993748 1692983 987990 844864 838334 519574 735792 946298 1248637 718139 473222 3439548 643582 670786 621862 898743 2489722 3147848 289750 913788 386699 575276 680098 1079511 2756314 1004789 581148 2480305 1154709 853678 1191477 2089522 1315448 1382783 1773018 2918799 8427724 724914 1991253 1118791 2104482 229509 3223584 737200 1696434 1432031 2070608 1005705 2386348 933238 2070432 622177 1009702 599858 1152454 1967163 838959 203712 224865 201385 189261 206050 193732 820145 819390 840915 2089937 895589 2466734 D-Tyrosine 3061981 2610445 2848371 2396500 2530744 2882647 3741553 3095705 1917274 2908093 2413150 2158861 2777964 3078844 2236891 3087740 2737220 2884570 2936427 1932218 1901807 2538355 2812420 2942782 3144800 2623800 1649902 1803510 1974872 1794584 1853682 1548726 1612157 1517142 4030505 1927126 1626401 1314819 1086797 1168215 2118543 2677750 2736597 3517880 3089631 2149034 2562828 2381719 2249521 2223832 2695319 2591102 2822011 2745568 2536601 2475602 2773361 92335 154007 156561 189057 157941 164539 2180404 2152569 2740051 2459468 2004059 2210778 Diisononyl phthalate 842712 251956 422628 304156 317420 283814 255309 269500 240734 290992 224116 807541 359941 276042 215818 309727 288247 429086 252538 337001 299712 237760 210739 369208 535197 413859 265307 328167 226244 280361 294661 228287 272392 218815 332318 361495 319197 359503 565365 299832 266398 332356 321355 240804 470839 311714 228997 258246 251350 330732 256756 219229 627039 245063 222399 271690 635378 192700 184222 168960 186173 152010 180450 263379 291140 313467 279287 325285 259218 Stylisterol B 437983 251849 311145 229891 297822 232134 263699 187030 227015 221694 185514 239168 322071 261751 163613 232686 336245 794018 226297 289534 269409 201374 154480 321388 316672 459197 221012 489428 171130 212172 264294 193251 248916 197089 265689 305055 372392 309987 984856 194063 239747 236231 349695 260364 209196 240046 211871 226971 255333 294716 263585 268070 247633 260725 209172 222348 573427 159735 195949 212148 177962 217683 190987 199809 198594 226116 261178 283905 220534 3-Amino-3-(4-hydroxyphenyl)propanoate 14500000 14900000 13600000 10800000 14800000 15900000 14100000 13600000 15400000 13400000 16100000 15100000 13900000 17100000 14200000 15100000 16600000 16200000 14300000 16000000 17500000 13000000 15500000 17700000 17300000 17900000 19100000 14600000 17900000 14600000 22300000 21800000 23400000 21700000 19700000 21400000 23000000 24900000 27100000 17200000 20000000 17700000 12200000 12500000 10900000 15700000 14600000 14400000 14900000 14500000 16200000 15200000 18100000 16300000 15300000 15400000 17100000 114207 152814 169988 173804 179154 183792 15200000 16800000 17100000 15900000 16500000 15600000 L-proline amide 5183920 4686781 4934405 4817320 6282423 4981228 3863160 3626604 5528198 4992490 4843516 5008107 2791037 2848350 5001376 5140316 4686723 5391282 2505434 2284018 3868885 4091829 7285538 5389303 2400719 1930950 3317411 2898551 4299037 3823284 1828635 2021854 2785050 2605447 2509525 2870386 1650581 2041528 2474466 2384982 2584742 2573058 5194710 4916752 4381233 5073738 4243388 4462700 4439840 4756141 4981304 3978420 4768469 4184508 4160400 4686587 4780386 125972 137883 136947 163481 138534 139479 4044214 3478704 3197080 3887396 3567343 3586900 PC(34:2) 229875 170538 151969 152977 188551 237141 205389 209904 171940 149628 200782 181268 393964 398126 234448 263019 189495 212163 803826 1103508 333337 369997 310398 321147 608277 638239 685386 553469 2024067 1620777 1915195 2263456 2417830 2027892 10100000 9213225 3007284 2848945 3220356 3241450 14000000 9789080 294935 158509 148582 184888 156500 218993 171843 177657 155603 187438 225720 199284 202211 261966 171022 122131 144347 147268 152610 186094 187915 1289455 1468418 1535038 1341150 1386286 1382164 N-(11Z,14Z-eicosadienoyl)-ethanolamine 572280 861601 0 1235185 239080 294868 0 0 0 0 164973 723966 0 0 0 0 0 1241193 0 0 0 0 0 0 0 0 0 441796 0 0 0 0 0 0 0 512418 742901 0 484757 0 279780 0 313460 0 247359 0 0 0 0 0 0 0 0 0 0 414355 0 158108 143895 126744 152442 149093 154743 278573 336956 389252 323283 331808 323025 L-Hypoglycin 3614833 3449480 3093930 3963430 3270573 3046890 3289411 3626475 3404786 3483185 3581449 3427651 3476344 4855085 3682188 3505342 4853432 3590043 4594895 3300063 3692653 3742770 3274845 3521290 3571088 3366033 3415243 3140137 3060075 2792774 3737918 3658356 3288173 3076916 2798667 2807056 3435282 3296263 3326695 3107464 3541552 3131160 3484890 3832664 3463160 3410315 2974180 2849724 3878585 2964116 3984752 3110039 3431986 2951026 2913529 2855524 3049607 123845 132731 129083 150840 148903 138042 3579238 3961493 3374177 3485095 3273338 3271338 CPPU 247210 284702 224513 339102 219441 306411 208672 250714 315238 137427 290699 276884 244830 227454 207226 149085 234415 221783 290354 223301 230147 171322 238949 183362 232794 312440 285414 316273 320426 171466 320300 518857 277857 354534 231084 0 257932 252346 170186 0 236077 0 155443 186576 177884 141794 200731 0 268301 168202 376276 0 517976 0 199378 106472 0 214879 167026 148661 149658 182846 202560 281646 308578 436120 389798 583983 805001 5-Aminolevulinate 3565294 3748665 2918569 2878516 3424722 3331499 3893796 3732640 3355314 3856606 3395405 3368561 3945790 3731589 3689796 3373306 2943935 3194364 4171896 3666398 3919566 3027180 3098525 3165054 4330181 4192929 3444834 3571425 3877711 3581342 4331725 3772608 3523693 3972583 3115191 3584701 5304038 4271176 4309095 3538135 3358510 3935000 3540067 4094749 3440189 3077593 3337971 3185197 3419264 3394213 3874947 2829360 3153563 3115938 2907748 3042728 3063122 148967 132798 167713 144796 170652 165186 4153029 4203645 3356119 3507496 3482631 3500131 6-Amino-2-oxohexanoate 1821282 2216914 3534735 2242637 2142506 2512531 1448960 1826038 2462034 3022728 2025049 2485469 1514551 1744267 2457108 2306377 2151830 2744659 1682001 1572835 2469825 1983215 1882430 2591244 1397724 1771724 2687293 2714151 2632688 2768470 1530058 1532380 2570510 2228230 2849056 2734531 1123358 1604819 2275277 2382993 2119350 2259922 2298628 1422278 1761893 2430252 2747127 2629559 2344966 2625259 1827349 2411281 1920494 2811808 2649684 2722013 2476854 146277 132536 145435 143522 178012 250501 2972962 2466625 2395276 2305275 2556679 2283452 D-Arginine 25100000 31900000 24900000 34100000 23600000 26300000 7547905 5849748 21100000 22800000 21500000 46300000 5878749 4502666 28300000 22000000 28100000 23500000 3214228 4447825 6181833 8409352 23500000 23200000 3968181 3735496 5359745 4454803 5276441 4376043 3667208 3964238 4894014 3981179 3929272 4826937 3073222 4069153 4388352 4452343 3667452 4295648 26800000 28500000 25100000 25500000 36700000 29200000 25500000 26900000 27200000 26800000 38100000 41000000 25000000 26400000 25000000 1111204 117574 114652 142259 243853 3297494 10400000 11500000 10100000 11000000 10100000 10300000 3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate 538079 566642 600971 688342 496752 664575 617575 668902 672496 466245 528369 464491 881940 696798 687898 525605 452600 462569 721809 849486 861372 630226 515458 453629 863791 787068 755126 757088 540962 548905 995958 733725 963806 952943 491050 670885 961403 885988 967790 943871 503225 551729 563458 703759 623261 485643 386448 391872 575605 460879 433297 488416 454057 457379 624791 424447 556641 134631 160924 132990 142207 142556 147533 686825 659137 653322 620380 701450 784637 D-Glutamine 2618823 3729081 2639290 3261334 3223291 3028787 2684193 3063401 3163254 2981868 3064200 3431110 2872560 3305519 3152153 3906218 3020570 3181208 2989005 2887203 3935762 3783484 2927283 3410134 2997237 2832323 2894449 3226340 2918329 3816080 2195399 2247635 2956393 2987532 3100354 2932828 1972630 2436142 3062066 2946554 3159935 3232095 2437545 2448165 2914014 3095052 2456127 2744869 2842988 2658747 3179317 2318961 2648113 2699408 2732042 2851641 3526465 121408 115024 121313 141017 162620 127075 2732845 2708003 2444245 3222955 2669780 3304168 PE(38:1) 125557 0 0 0 91400 151612 0 0 0 114970 119492 78811 153237 167744 0 0 91722 0 223152 413193 154389 117224 118922 0 152383 213686 237081 201779 281896 271597 693622 766688 1037845 1145375 1365537 1114188 1136139 1418157 1560585 1774124 1729226 1392909 0 0 0 0 0 0 0 0 0 139025 0 131534 146453 0 109520 124763 115482 132346 139059 151827 136390 372464 386156 360769 335962 332403 543602 theanine 8395679 7699375 8123045 9203563 8236511 7711140 7887909 8815415 8441400 8614609 7220942 12800000 8338945 8943787 9554708 7674903 7588199 7993992 8120978 7633549 8718422 8687890 8220409 8326463 9000293 8137951 7787345 8418886 8722615 8304378 7948994 8147909 7833274 7943998 7450737 6974294 7229253 8090744 7371815 7101369 8239713 7232257 8044816 9045581 7742076 9259036 9035687 7676774 7481015 7288492 8563706 7020018 8058501 7924130 7466321 7819524 7993553 83373 103651 127007 132907 117886 115696 8434436 8381276 8307270 8142469 7715862 8278807 N-Ethylmaleimide 1597500 2019807 3018163 2122819 2015084 2717467 1339583 2055459 2833674 2242581 2040934 2319536 1417713 1754041 5829643 1967958 2166751 2367995 1300920 1847597 3464247 2139613 2229552 2260404 1519520 1600239 2657112 1761736 2493993 2705416 1482469 1854236 2763789 3083566 2359419 3170569 1802878 2956060 2552091 2788628 2641600 3229834 2406930 1453738 1671690 2429374 2510406 2396286 4354892 4375848 2091358 2542801 2091475 2674839 3044224 2666483 1450676 93286 92746 130668 130310 142429 153826 1529604 1780999 2455588 2466445 2006679 1750846 Pro-Pro 13000000 9972422 7085644 8253996 9902642 9818903 11900000 12200000 6058108 9009092 8657526 9676367 12500000 12700000 6495131 8352826 9207117 9403230 13400000 8903490 5883468 9797723 11300000 9185590 12400000 5130890 12300000 9644253 12600000 5355139 11400000 8638479 10600000 12000000 8856665 8446663 11500000 17000000 17800000 12400000 11700000 11300000 10000000 9437696 8955718 6102043 13800000 14300000 9717838 11400000 9017081 8755212 6608317 12900000 7016137 8979925 9380865 80363 109630 149309 130202 121115 161388 9420204 9612913 9292854 6173819 8278201 8291855 L-Carnitine 39900000 36200000 35200000 38400000 36600000 35300000 41200000 39600000 37800000 34200000 33100000 36800000 42300000 42400000 37200000 34000000 35900000 35200000 39200000 35100000 38700000 36200000 50900000 34300000 41800000 36900000 34200000 37700000 34500000 35100000 38300000 39800000 35000000 37900000 33400000 35500000 40000000 41400000 35200000 40300000 34700000 38200000 36800000 45700000 37100000 34400000 35300000 35400000 36400000 36000000 35500000 34200000 32000000 31800000 34100000 36100000 33400000 131340 142672 133877 128543 115256 117264 36200000 38400000 36500000 37800000 36300000 36000000 5,6-Dihydrothymine 45800000 53600000 42800000 40500000 40500000 36500000 42800000 43800000 39600000 43500000 39700000 39000000 43700000 44200000 39800000 39000000 39200000 39600000 46700000 44100000 38600000 41500000 43000000 40100000 45000000 46200000 42400000 42100000 38100000 41000000 43100000 47200000 42100000 39700000 40600000 41100000 45200000 44100000 36700000 41200000 39200000 40200000 42200000 42500000 40400000 36500000 40800000 42100000 41500000 43100000 39100000 41200000 36200000 37100000 40100000 39400000 37500000 104351 116252 125015 124318 106164 113711 44800000 43700000 40500000 42500000 41600000 42800000 5-Methylcytosine 2853532 2777566 2110828 2139730 1737997 1847965 3430836 3240433 1744016 2194810 1736499 1425031 3265241 2617888 1774069 1509847 1617075 1291673 2946427 2703218 1966950 2204120 1661946 1360630 3146169 3027397 1112167 2393030 1606992 2320968 3604291 2931712 1488678 2249998 1390738 2739317 3476714 3219379 1134840 1372288 1479724 1922597 1972540 3525221 2773306 1823003 1007041 1069327 2262657 1146029 1519473 1196075 1455421 1296366 2245443 929078 1121053 108281 138902 133903 123694 124133 112829 2157178 2412689 2601491 2368319 1876683 1872952 Val-Pro-Arg_1 20400000 25800000 30100000 26100000 23500000 23200000 19200000 21800000 33000000 25100000 22900000 31200000 46100000 22800000 32200000 22900000 22700000 24200000 43000000 22600000 34500000 27100000 23800000 25000000 17400000 21800000 33900000 22400000 22200000 24800000 19400000 21800000 21600000 23600000 19400000 24100000 16400000 19000000 25900000 19500000 19900000 22700000 23200000 19700000 21900000 31700000 22200000 21000000 24600000 22200000 23200000 21000000 22900000 28100000 54400000 24000000 26200000 83126 90727 89988 123232 85859 102882 23300000 23200000 25500000 22700000 21600000 23300000 Brunfelsamidine 1714294 1877261 1969377 1443245 1763378 1654398 1685631 1672271 1433161 1871552 1800312 1578771 1685845 1501371 1515120 1427033 1608562 1682693 2090654 1637391 1325644 1542354 1487426 1523467 1896858 1535380 1725925 1514550 1649543 1351636 1653791 1589916 1945150 1305327 1435517 1447159 1457939 1409579 1426737 1315301 1255624 1188317 1659012 1743006 1706957 1408084 1838454 1771479 1680550 1493257 1536749 1488739 1402356 1821312 1489085 1550425 1436490 125645 120544 120034 120903 88367 108178 3441141 2073731 2099953 2176230 2074375 1812124 3-Methylcrotonylglycine 3468820 3871128 3211385 3457973 3649579 3799901 3525371 3510436 3917230 4441788 3175964 3925016 3579231 3847570 3505993 3510917 4149366 3421527 3423820 3264332 3228082 3272146 4019388 3668092 4042937 4636799 4853535 4287002 3939815 3580324 4569121 3931526 4250579 4232757 4166190 3864976 4372576 4670074 4562312 4534137 4149066 4358775 3582018 3839758 3505386 3276290 3698567 3185564 3527079 3495183 3456101 3686355 2970323 4026676 3529366 4328473 3352012 104734 126272 121126 120361 127742 145498 4315891 3737425 3506953 3520041 3789641 3166341 Ile-His 3034098 2996941 3067992 3012162 3049218 3559180 3093718 3488675 3112762 2808718 3140672 3140007 3302025 2999186 3356083 3786782 3259222 3512119 2911156 3994572 2895016 3367003 3386609 3028632 2867501 3515437 3087276 2561627 3422110 2640736 2016307 2554424 2513940 2278563 2730893 2480940 1883656 1915461 2078101 2074622 2574351 2374818 3557532 3356443 3418751 2982244 3387897 3390878 3116257 3375538 2971927 3555017 3073139 3501300 3310731 3695413 3490559 93365 110068 108280 117496 118770 111544 3150423 2876070 3051760 2883174 2803312 2768012 FA hydroxy(4:0) N-(3S-hydroxy-butanoyl)-homoserine lactone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518928 552422 0 738522 0 0 621483 614635 1131448 683104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121708 201804 187734 117012 138904 156548 0 0 0 0 0 0 Orotate(Fragment) 3225687 3181404 2018706 1884254 1752122 1499008 5185685 3976964 1682385 1539313 1424647 977721 6365845 3503846 2154630 1472118 1657273 1001738 5184918 3148645 2329183 2376362 1908305 1056312 5847533 5455068 966713 2226487 1209594 2726578 5775459 4557957 1006809 2519800 1024788 2887880 5855077 4108226 1406597 1206368 1321877 1398039 1786500 5514450 5936420 1743164 583027 692156 1789724 772088 1378467 609163 1551860 501508 2135464 634151 1007208 130958 118235 133886 115817 124291 139827 3557712 2814522 2832479 2834069 2681195 3343958 Imidazole-4-acetate 2994226 2682398 3070291 2361454 2934761 2785479 3335665 3144304 2956644 2791452 2544696 2270982 3769527 4158077 2764220 2439850 2449444 2112509 3641783 3768309 3059161 3640307 2701660 2379924 3500880 3492702 4186599 3389565 3757220 3208080 4121417 4414656 4439644 4147103 4479398 4056413 4460748 3417305 4648353 4272506 3929707 4191659 2370484 2558791 2890912 2462086 1787327 2057738 2461759 2194888 3083591 2092898 2556359 1865988 2976363 1994660 2662561 106803 117556 120671 112222 112526 121045 3637613 3254456 3374024 3107972 3400857 3306263 Cyclo(L-Phe-L-Pro) 1383687 1109402 2239559 1643582 1565028 1425755 655895 887293 2088319 2496428 2360179 3415552 796970 936394 2365467 2205575 2100182 3495660 675908 999987 2161731 2388104 2333328 3012475 681821 1021068 4617466 1870770 4231807 1629282 837251 1384744 4857514 2069778 4244624 1475377 860581 1654838 4857730 4267788 4654142 4278743 1260035 0 1015245 1821447 3435022 3196077 1442185 3416222 1866961 2862936 1487069 3501441 1319160 3131030 2812902 0 62225 75704 111905 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3061608 2408479 2819025 2845696 2781422 3113326 3008260 2945984 2695560 2679890 2545879 3111689 123845 120233 119701 110341 119323 129899 3122401 3130199 2897828 2542771 2919807 3100186 6-diazo-5-oxonorleucine 732464 543794 629217 878143 757415 774064 780718 764281 840824 816853 789027 729932 733930 692285 648005 653104 771020 812204 744001 770073 632659 771593 776025 708848 715771 896837 861567 819560 958202 803318 873326 856393 1247083 1060677 951889 1008478 1004324 904490 1157684 1210913 1207480 1046187 954664 758192 635146 685370 948836 855535 733116 960384 736928 854895 914314 950584 689223 850401 712106 90458 95580 105119 110050 90722 99409 839715 865785 849834 862244 819769 684116 Methylimidazoleacetic acid 66300000 67300000 71300000 59500000 57500000 55100000 77100000 80500000 74600000 54000000 52500000 46200000 75600000 73300000 68400000 54700000 57000000 46600000 73700000 64600000 68000000 58700000 61200000 49000000 76500000 70400000 36800000 62200000 33000000 67000000 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96132 97611 3939044 3877424 3972091 2806011 3415890 3727319 N-Phenylacetamide 3138925 4269495 2742361 2580655 4047226 4233066 3039750 2878147 2517543 3114823 3064897 3233015 3635742 3001971 2794397 2941554 1790910 3107957 3550070 2761968 2597519 2708129 3304129 3287786 5202179 2611394 4078477 2844447 3021222 3107020 2536701 2519179 1966976 2028235 2806662 2991840 2396128 1901633 1733905 2125506 3034428 2703857 2789812 3694104 2624923 2337097 2866941 2594194 2562667 3310866 2949461 3851296 3303646 3528303 3274486 3337868 3178855 79766 77852 94353 97964 76505 81688 3541596 2917324 2473680 2019737 1830640 3390476 Glu-Ala-Pro 1845644 1766846 1905445 1977280 1838619 1961852 1712212 1055739 1844218 1483327 1420811 2175070 1859137 1506166 2212909 2210514 2287805 2278180 2177900 1927677 2205335 2257706 2123904 2421507 1863689 1584473 1812181 1855021 1664688 1610949 1564475 1431351 1680041 1498047 1434519 1761187 1682552 1814651 1517125 1485266 1634008 1506643 1719574 1809744 1454968 1858283 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993135 949015 807733 738405 857618 903276 211136 213760 210807 300479 248916 197272 233042 209008 276331 200962 226609 249372 241944 262047 316660 61042 73013 76076 93725 81335 85908 584234 586041 579192 568820 658398 604310 Ala-Pro_1 21900000 24300000 17800000 23100000 19500000 23000000 21500000 19000000 24200000 26800000 20500000 21700000 24600000 18700000 18700000 26300000 20000000 21900000 20400000 19500000 20500000 23300000 26800000 25400000 19200000 17400000 17900000 17500000 21200000 19800000 16400000 19600000 17200000 14300000 18400000 16700000 16300000 15700000 17200000 16200000 18600000 17700000 28500000 30700000 27300000 24800000 33000000 30700000 25500000 28100000 29600000 21800000 21200000 24600000 15500000 20800000 19200000 61845 62537 70020 91040 81127 71272 18700000 18600000 18200000 18100000 17900000 17300000 D-Glucosamine 1524560 1777401 1684401 1919499 1843732 1690597 2335285 1786282 1791628 1666897 1798030 2030385 1807344 2217129 2193849 1613873 1469258 2057137 3158495 2486806 1772870 1532854 1530937 2084466 2240576 2224692 2060805 1940000 2140126 1825018 3267488 3046741 3695813 2943688 2471062 2058259 2448490 2910845 3257455 3167936 2197627 2485727 1713212 1925233 1817431 2023129 1804414 2332369 1583514 1862406 1623346 1876362 1487377 1760993 1906242 1712343 1721344 54658 72278 67793 89295 52251 63268 2030590 1940723 2266424 2083759 1801225 1946786 N-Methyltyramine 1351867 1762867 1566956 1410160 1462082 1406287 1292231 1466832 1469989 1518457 2019870 901897 1789368 1234130 1584367 1471044 1703747 1209991 1518324 1307667 1277254 1439211 1454674 1273890 1456407 1351109 1460244 1788004 1272473 1379493 1019567 1147813 1090046 1140927 1197901 1267331 919071 1527160 1164921 1123254 1654468 1649466 1581800 1412379 1399760 1366638 1303018 1697708 1638813 1396809 1655922 1529547 1404191 1484401 1375847 1507172 1859785 72764 79277 98006 86291 88006 96034 1700289 1641903 1524738 1440780 1352854 1359981 N-Benzylformamide 2575792 2751106 3419098 3214590 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1734344 2025158 2549063 690050 643178 2715387 2047324 2111778 2400937 938570 834395 1160904 726182 2121990 2623420 729472 833005 872898 922162 644781 713461 888267 783026 958313 1131689 702574 730317 797400 725684 811948 1059094 612465 675598 2488092 1980931 2469167 3673675 2605343 2354146 3337372 2378383 1671972 2398031 1922902 2236939 2974886 2600910 2671359 42037 49105 99082 82632 94431 81784 1417293 1550882 1258699 1477040 1735370 1795564 Lactose 214000000 176000000 166000000 130000000 103000000 101000000 235000000 198000000 151000000 137000000 112000000 105000000 259000000 228000000 141000000 138000000 126000000 110000000 246000000 218000000 154000000 148000000 110000000 100000000 259000000 200000000 159000000 152000000 124000000 106000000 223000000 221000000 172000000 163000000 128000000 106000000 224000000 193000000 173000000 143000000 115000000 114000000 166000000 227000000 194000000 166000000 147000000 165000000 172000000 142000000 128000000 111000000 118000000 115000000 95400000 92900000 101000000 67777 73527 86349 81917 98737 83756 15100000 14100000 13000000 13200000 12800000 12000000 3,7,11,15-Tetramethyl-6,10,14-hexadecatrien-1-ol 1162716 534270 274973 638292 484968 295101 231766 378706 348828 512532 340586 0 467318 768148 420746 272226 220442 524072 141598 385475 321828 343636 454872 1783462 727259 444917 0 703287 1010780 334855 832855 0 806736 196707 349865 0 350711 266253 161933 0 0 0 1562802 261459 509932 343110 342978 0 211709 340377 401563 217448 0 168481 434456 504978 190643 83446 62267 83500 79860 77592 84000 476899 665685 685381 579120 597755 654069 N-Amidino-L-aspartate 638299 460408 353250 403817 393512 0 707447 317169 418738 0 436160 0 905658 368268 0 352897 353796 0 682638 448120 277930 351659 321354 0 935564 408084 0 443844 0 466282 654751 386785 0 444938 0 514152 815356 326569 0 0 0 0 511192 873100 318249 311250 0 0 491176 0 355239 0 328896 0 397355 0 0 0 0 0 78644 0 0 386075 503236 322812 519120 411423 323229 3-Methoxytyramine 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996492 752367 693875 696447 713049 855421 Pyridoxine 0 630065 680114 680137 701843 733530 2095422 2380762 629732 0 840565 886050 2567067 3181646 575462 527424 787195 0 4076537 3715142 1320718 1175176 695848 525508 4831204 4707776 2600976 1881891 773191 1091921 8031862 7230041 4486719 3094602 1150575 957112 6022637 6969782 4740984 3265400 1412069 1520142 1026822 827385 1006593 635646 922117 860995 677837 660223 706343 994321 594529 898674 539305 691612 907551 61042 73574 76626 75024 83115 85157 2529882 2388572 2517703 2411290 3418360 2375599 p-Benzenediol 397138 503174 1007501 721023 412652 532535 343740 401759 857051 528443 474583 597910 329311 382417 1249469 581813 725435 524837 352465 349013 733787 529790 466001 704184 306456 415175 466418 678191 423034 798151 329896 371603 441337 662010 505312 669834 273399 339533 464318 473481 470622 445218 425640 287618 426988 705168 403688 440015 818963 499686 880432 466088 378407 490962 797875 410839 545478 56517 72228 73127 74746 73782 83305 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97319 113715 88535 107881 94560 107477 85828 95372 63340 79532 68369 73589 59182 77440 319273 342121 353582 353028 395876 317014 4-amino-4-deoxy-L-arabinose 560983 567158 497655 821712 440021 375642 588665 675714 564056 514138 645124 435070 596784 517274 504687 531768 539606 374570 576640 599856 537220 557060 756447 532183 550967 565672 408068 587130 389504 649632 619405 560809 454052 542940 404611 588870 535061 600170 472517 479081 605023 430153 596724 663752 604856 632205 346129 354685 469502 442801 440842 476756 619625 598493 603187 547697 541715 46225 57339 80122 73141 74166 70427 619900 567263 497261 754173 588148 654162 3-Carboxy-4-methoxy-N-methyl-2-pyridone 1331692 1617203 1900897 1541621 1419644 1586418 1123609 1381452 1801378 1550906 1323333 1403972 1250402 1343649 1634352 1412077 1504111 1554138 1223909 1163482 1873312 1523995 1417430 1373869 1052057 1267627 1473943 1859388 1414112 1801841 1005707 1360995 1190434 1660270 1243887 2127022 1189270 1344799 1447776 1309738 1459924 1336772 1375040 940240 1189210 1573512 1887056 1156646 1779554 1521901 1454512 1279270 1407581 1302247 1622745 1177145 1389381 57899 84049 85181 72466 78330 61633 1523130 1403909 1341600 1486917 1392769 1273126 p-nitroso-N,N-dimethylaniline 1451917 1424091 1763340 1775516 1714471 1739906 1375349 1261264 1889504 1449697 1756022 1433223 1260478 1471649 1527181 1480799 1221077 1677496 1389109 1232247 1673129 1346703 1446911 1591308 1384573 1365952 1863479 1380408 1440071 1408001 1232835 1715358 1835482 1854084 1434045 1400133 1324145 1535973 1753014 1853542 1788179 1666911 1592914 1595315 1286787 1411579 1693316 1590604 1560927 1760652 1616996 1869945 1428210 1541876 2159049 1507724 1496142 71191 74178 109489 71741 78534 84487 2053211 1685683 1355046 1373931 1360094 1532267 FA oxo(19:0) 349841 340504 225509 220893 281066 277569 329213 433166 255680 261165 373054 299762 457441 425533 282557 278325 521187 407627 1004763 1333364 436914 497651 329200 422744 1013984 1153482 309008 342472 308259 317290 1825491 2006987 1255867 1079308 513782 749145 1898586 2270754 1711223 1503839 877639 816940 505914 208156 388005 390401 250620 278510 304663 277561 250480 332298 295311 404893 257150 301166 297720 75509 70951 69421 71377 80026 78113 664136 622290 526108 527212 769704 708997 2,3-Dihydroxyindole 296452 411431 725010 402486 449944 305323 199334 337098 802393 372658 338881 437732 268959 392889 514103 332311 434012 463818 234410 281703 672339 369206 354681 473325 286894 382434 450968 382467 475266 395947 381467 370785 381004 417056 320569 474854 220890 332232 428803 460865 487334 462605 426409 0 326529 625876 545033 475214 376076 413605 486896 623184 405594 457946 591125 522275 394013 47855 69660 68906 71267 67894 68240 389098 558836 341044 379435 335000 413674 Homogentisate 750760 727690 845364 686234 663298 931913 3079098 2927872 1039992 607037 735317 856210 3569365 3711776 892369 710866 788969 778725 3531305 3283569 2784335 2433075 974080 645415 3136787 3631569 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8392344 8829504 8696087 8981206 8560372 8535311 8296765 8658766 8344728 8925495 8658518 8535254 8663915 8762133 9035671 9535062 9274421 8274435 8396857 8632611 8279800 2851444 9045809 9442254 8409333 8052815 8250206 9240837 50044 48447 59529 62412 52634 70138 9373097 8859153 8814872 8552655 8794913 8490853 O-Butanoylcarnitine 1665131 1414767 1383634 1129763 1216665 1335081 1486112 1095220 1395616 1515415 1106794 1252196 970178 1155234 1568673 1122465 1218982 1016060 1201151 1179549 1131205 1498299 992920 1300501 1352765 1132712 1364787 1091654 1270377 1025898 1108966 1669576 1366697 1009520 1325983 1297605 1259052 1250106 1338255 1257199 1283399 1053111 1090557 1101426 961132 1021419 1108986 1448445 1142675 1515057 1196164 1224253 1024992 1485767 1481318 1349657 1252834 46256 56155 44106 62225 46013 0 1046203 1425403 1079124 1171156 1039323 1233099 L-prolinylglycine 19700000 19200000 20300000 20400000 19600000 25200000 19000000 19400000 21000000 20900000 19600000 20700000 19300000 20200000 21600000 20300000 20300000 19700000 19300000 18000000 21100000 20400000 18600000 20400000 19300000 19100000 18800000 19500000 18500000 18300000 19600000 23300000 23900000 23800000 17700000 18600000 19000000 21800000 19400000 19000000 18600000 18600000 19900000 20900000 19100000 19900000 20200000 19600000 26800000 19100000 19700000 19100000 19800000 18900000 18600000 18100000 20500000 65685 74097 63543 61384 65339 0 20800000 20500000 19500000 19300000 16500000 18600000 Deoxymannojirimycin 509436 560019 957204 561483 516678 483562 389723 514738 559015 836270 797610 480259 444812 482950 461579 475156 462829 500336 345138 510619 549511 456207 494590 457961 390484 453831 535914 723709 536426 490673 339885 464460 665066 539735 415851 1112609 293205 440884 413066 482878 333783 463042 466004 508541 403808 521921 958502 458177 580174 551026 507679 518371 413094 452047 859077 464736 545648 0 91657 68326 59896 124687 57609 1134953 569285 894055 604571 631293 558497 D-Galactosamine 922987 631522 460321 651026 774221 927710 1078764 752551 670674 800754 632755 858762 1081719 759489 451260 840847 772630 753503 1111236 839307 633454 815469 689207 771334 905592 877779 808900 608560 861834 554900 1084686 1150355 791899 649160 738437 494037 1062760 826035 830497 691615 966817 701477 743405 1299300 1024076 623907 835694 877014 690041 653031 785406 780931 762809 781791 791746 770546 842632 50884 42833 51036 58325 42771 56560 214263 216334 165621 189615 177140 195059 p-Lactophenetide 896909 1091311 1147140 1067328 1266547 1141528 1016335 904092 1127431 1174902 1133295 1152850 981085 1208705 1189665 1410078 1150609 1329622 832960 959679 1339247 1304478 1095813 1165669 940091 1072557 1169523 1231470 1101753 1166322 1072875 1328023 1184513 1283293 1156501 1025132 1061041 1272997 1335585 1372548 1275174 1184238 1094954 799697 1010411 1023409 1062791 1159395 1339080 1148649 1276231 1026516 1323549 1503436 1182833 1060505 1229034 56552 65941 66454 57602 63107 66734 1093192 1084014 1314004 1257028 1221426 1159890 3,4-Dihydroxymandelaldehyde 2233434 2597376 3319189 3261223 2704054 2735268 2148583 2833613 3786458 2996145 2326398 4185846 2343910 2579941 3194692 2370918 3188111 2569008 2527108 3062573 3700808 3186248 2636622 2317089 2949626 3212522 4385415 4475412 2557817 3446967 3579425 4172008 3902397 5985641 2573612 3735960 4099766 9266790 4146844 4807784 2511927 3194194 2270849 2110567 2362063 4998526 2107956 2327794 2825889 2378989 2449690 2463748 2253171 2087013 3838869 2309922 2747965 58817 63681 65436 57382 59630 65688 3151164 3388470 3706724 3288453 3028669 3381647 Casein K 1277845 1057004 1616252 1398464 1052176 1209067 1578494 1269123 1202255 1306757 1254167 1235900 1316002 1336323 1698388 1320274 1604748 1587372 1571106 1445733 1442981 1736070 1286461 1335655 1371021 1300083 998929 1070569 1325652 1420515 1246451 1362605 1269284 985901 1393349 980763 1612447 1317277 1229764 1154671 1345014 1165730 1449017 1334577 1132892 1222559 1354214 1237301 1230717 1084986 1417986 1145390 1337036 1074395 1368436 1318445 1544858 52656 77524 59923 57071 61204 83782 1280063 1169120 1181207 1306932 1400222 1732619 Succinyl proline 737640 1001228 783743 722321 717679 748850 917025 851310 831416 844288 716723 585677 726353 838295 815253 757414 729453 699544 1002010 775150 1101068 900537 754808 832909 953549 943520 782495 999392 811746 913095 1070938 1005090 945912 1155536 848568 1155732 1263001 1150582 1123355 1241420 872874 1007693 881050 898508 770015 808440 627908 754973 822359 643346 747521 612819 625295 552921 939667 663375 727104 54013 59876 44864 56800 53999 63613 810005 928083 786714 744706 836331 820500 4-Trimethylammoniobutanoate 2492394 2780538 2654387 2537826 2554108 2555757 2365141 3039102 2790700 2554199 2405602 2804709 2770315 2863574 2737619 2427066 2652773 2509783 2828009 2109106 2574654 2229155 3624354 2146741 2364812 2284678 2755523 2783197 2283002 1989048 2591854 2641373 2225418 2613523 2195484 2247543 2427455 2569430 2586194 2782224 2523156 2689237 2855926 2757127 2659835 2544785 2362303 2677759 2554596 3109063 2785878 2236333 2472176 2390568 2782772 2750765 2425421 51674 67591 65426 56708 57796 73500 2575084 2654982 2745057 2768742 2371422 2524475 Leu-Pro-Ser 2012104 2232919 2257106 2596908 2554941 2932375 1787688 2425221 2361790 2296425 1955429 2792295 1798612 1843528 2274191 2633455 2372411 2403276 1285275 1687085 2363938 2877665 2807408 2524119 1391968 1327411 1718859 879075 1557747 1577703 647592 508049 604038 440716 745582 1066402 429098 527440 404172 335469 1306779 862733 1940077 2045117 1921532 3317473 3080571 3407564 2149213 2823300 2735341 2892640 2410657 2612050 2158306 2545973 2704793 59544 53935 60823 55837 52775 90276 1458019 1718294 1494138 1967728 1006737 1881156 Dehydrophytosphingosine 169078 191460 195573 223632 205358 252454 170318 252482 403123 456504 356679 472474 187110 186716 177837 229229 455518 704239 345945 218211 270646 182126 193280 408889 297190 245578 248091 330642 322467 188162 2097393 462899 394935 302794 437430 598473 2341242 1201924 716322 468795 407632 351703 548263 227295 204084 272379 239178 214500 250199 196297 279979 162279 258747 194737 212977 231043 168606 38113 47303 44696 55721 48659 0 684023 742511 619164 597943 522295 557369 Ile-Lys-Thr-Ala 270761 264817 302622 282025 288965 292893 281299 287033 290078 268564 254966 308045 285320 260844 335461 271834 286348 286496 230744 203889 268507 287698 248356 293513 199380 208061 179011 166318 202511 202559 119916 125780 109228 111630 120721 153341 99808 91165 78318 82070 127046 124140 269028 312042 285288 315044 262625 282142 261839 305860 293830 253366 271195 278500 255261 251608 301515 58786 73140 55693 54723 44751 47962 294993 293266 294320 305304 280540 284981 Adenosine 44700000 50800000 46600000 50200000 47300000 45400000 12000000 10000000 24200000 18900000 18800000 20900000 1200843 1380495 7528767 8772683 7429579 7238493 0 0 0 0 6328295 8155245 420798 0 0 0 0 0 615475 0 0 0 0 0 429000 442043 0 0 0 0 51200000 42700000 49400000 50900000 49000000 50900000 50900000 54900000 46800000 50400000 49400000 54000000 54400000 55300000 48800000 57945 56839 61766 54456 65396 71441 13700000 14800000 14000000 14000000 14100000 13200000 (-)-Camphor 2556374 2042756 3684929 2063558 3425110 4852524 13900000 2013814 3748209 4608260 2255495 2578583 3726476 2564058 4676782 3872430 4069985 5085100 3673644 3544540 3267634 3379961 6373710 3592437 1599803 4074205 8181669 5370670 3345761 4494283 4242199 3918996 5325100 6289450 4457859 5135745 5716243 589371 1227864 4624404 1449810 2425072 6693210 2411821 4109888 2886376 2377658 1806593 1472963 1096090 942111 1682686 728129 3362208 2265790 2137703 1120535 54528 58986 59901 54366 71041 68793 1095788 913575 1136572 922861 1067946 1048069 Methacholine 7393501 7800787 7450500 7447380 6622270 7792342 7665145 7693927 6737429 7379812 7165842 7260165 7802385 8245664 6857720 7588747 7439592 7348171 7912952 6915389 6473724 7307375 10600000 7212897 8546965 7811749 7060485 6946212 6989076 6711476 7979984 7734508 6501260 7362622 6700398 7369798 6885155 6866756 7850815 8039308 7463020 8371856 7261778 8872227 7480721 8017679 7848831 6978787 7157748 7753134 6516442 6928898 6693249 6603911 7379547 6359222 7657867 37065 43472 57823 52806 33413 48904 6890856 7243181 7363063 7034253 7144074 6748310 Val-Arg_1 12600000 12700000 14200000 13200000 13500000 13100000 11700000 11100000 12500000 13300000 13100000 12800000 9625726 11300000 13000000 15300000 12800000 14500000 9989422 10900000 11700000 13200000 13300000 13700000 9502642 9712886 9654810 10000000 12400000 12900000 7434322 6596037 7908737 8935453 11000000 9585215 5587157 6506286 6771475 7497934 9088272 10100000 13100000 10200000 11500000 13300000 12200000 13000000 12900000 13000000 14700000 13900000 14200000 13500000 11600000 13800000 13700000 80104 42697 72955 52430 87118 219528 9432642 10100000 10200000 10300000 10600000 11200000 Deoxycytidine 1317684 1462022 0 0 0 0 2779632 3521518 0 0 0 0 3573734 3390572 1034628 0 0 0 3427307 3357419 3046125 2838123 846174 0 3654050 3657125 3936648 3813051 2854990 2812421 5273251 4538036 4933655 4035380 3112048 3351140 4682526 4443597 4773633 4865176 3398683 2907866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42201 57067 48466 51372 62015 0 2503413 2451056 2982490 2657856 2178325 2569008 [FA amino(14:0)] 2-amino-tetradecanoic acid 3157019 2605271 4961095 2485907 4775620 7189835 18200000 2606263 5371871 6488655 2421834 3390337 4963150 3485584 6867925 5574388 5912744 6948134 5160375 5004578 4986637 4662777 8195282 4816939 2708800 5511217 11500000 7117185 4578771 5582611 6161939 5687576 6538932 6910949 5776002 6853602 8288241 579346 1733187 6400149 1881375 2934565 11100000 3333298 5736654 4271347 3622562 2758375 1785133 1541543 1522753 2149469 1258509 4920258 3019128 3029124 1098608 78580 70890 60620 50185 86825 54034 1558662 1437855 1381140 1464393 1677884 1374194 Ricinine 5790216 4743182 7398424 7220856 7153348 8966254 2624453 4612756 7659491 8051149 7073863 9982725 1604160 3853291 8848349 8392248 7687957 10700000 1888869 3200647 8909451 9407916 8633470 9662557 1989781 3817722 9944703 6402744 9664387 6145627 1580184 3232185 9275314 6093140 9075522 4990848 1621874 3326905 10100000 8805621 9314610 8540832 6005533 1681221 3035776 8725774 10600000 10300000 6738278 9773531 9244321 9004643 7275485 9909209 5541756 9480916 9998793 43007 46486 65855 49412 53510 59961 6835095 5597572 5768387 6678493 5554814 5901608 6-methyltetrahydropterin 52002 53564 165885 214153 440321 394959 65131 53646 229699 253331 436467 484162 51436 58441 207635 257865 423094 500275 49856 62963 247747 234376 455358 497655 50335 51260 267569 289924 479107 477772 60981 40008 220279 237178 390002 543337 47502 53435 233212 253775 550252 505434 62932 59557 59527 143055 197414 185063 188699 193761 183195 362151 358301 319603 408320 427956 449592 35427 42957 49382 48656 56206 53697 171388 224513 223364 253492 248021 280001 Cumene 337113 414524 612181 408917 534729 699502 1890149 317890 442895 548701 228654 315820 526621 339228 636633 454098 626391 836526 468942 419425 508170 471724 848879 473778 275245 557563 981597 612988 539070 600948 534809 548972 671375 700463 624050 745681 693190 104244 177378 606636 244460 367944 885056 372192 521353 446779 338126 330182 206720 175455 164086 243835 0 478636 334426 278448 240801 45355 54556 55269 48125 60053 50067 279078 204687 199441 186790 194428 159688 N-Formimino-L-glutamate 0 0 0 0 0 614014 1297715 961613 618161 0 0 0 1589898 1912565 0 0 0 0 2785322 3217326 1165924 881388 0 0 4668715 5137969 3685508 2486757 1487611 1043208 15800000 13700000 14600000 9798886 3673258 4027351 22600000 18900000 20400000 18300000 6270463 8069529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43273 50346 0 47172 35056 0 5744555 4833995 4914095 5469452 4884206 4559758 Dihydroclavaminic acid_1 6684093 6637632 6901540 6867503 7252546 6848222 6620649 7026847 6976414 7027425 7458599 7389563 7421307 6784396 7188829 8897028 6859289 8182670 7167453 6852146 6777600 7225964 8386223 7656415 6527404 5970838 7355894 6443791 6274623 6321901 6850319 6957228 6265223 6416358 7646058 7424872 5922154 6184947 6503358 6229641 6359712 6621637 6297540 7392701 6691181 7061454 7246642 6692974 6348414 6868635 7170406 7599675 7412030 7526606 8057626 6783507 7730106 51727 57889 52274 45326 49528 44387 4304502 6135899 6581908 6144188 7344765 5857642 (S)-AMPA 5318845 5916766 5196778 5621616 5458435 6362157 4953869 5401118 6462580 6154875 5843522 6627335 4983242 5777666 5915185 5533143 5525808 6397249 5017421 4948629 6298469 6172483 5937091 5577207 5266344 5738627 6407119 5269711 6716116 5181045 5174347 5028388 6167742 5607253 6166732 5673887 4442042 5138907 5802665 6329500 5840202 6039777 6073550 4801715 4809204 5659003 6149863 6778426 5343561 6425184 5786288 5898247 5859721 6355148 5416640 6429917 6079625 63673 46325 0 45292 0 0 6104119 5824515 4995064 5154500 5259062 6066889 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 4510252 4190019 4535737 3939683 4510402 4456590 4593228 4937581 4822729 3868507 4435339 4166398 6100730 4612408 4404085 4149196 3971366 4043056 4597583 4854687 4724620 4354346 3932325 4194924 4515071 4487329 4019210 4387336 4449227 4502346 4422397 4672141 4008426 4588636 3910114 4673391 4448039 4588700 4017669 4284021 4106687 3956136 4513530 4102517 4402573 4341709 4085951 3891956 4665845 3809526 3911858 3905503 4159411 3828946 5385621 3886740 4292748 50813 43308 50614 44848 56273 47646 4100515 4374500 4360193 4816940 4329990 4391298 N-Acetyl-D-glucosamine 7641819 7760362 7018264 8126238 7308331 7325305 4800577 4712237 7689718 8127589 7175294 7396868 4473239 4454468 7996660 7148342 7397117 7664230 5136383 5173709 5778439 7127964 7151551 7012246 6014017 6116083 7303954 6578178 8374489 7811757 6972855 6750897 8051731 9321674 7956116 7970597 7412640 7119600 9475930 8027982 9078600 8602843 7173909 7860002 8916355 7397269 7876616 7478621 7974539 7383681 8014904 7078990 7303264 6887554 7187605 8026379 7291237 36970 36782 52598 44568 40979 45365 8134624 7749978 7299132 7194833 6796121 6578402 tetrahomocitrate 2473307 2441700 1324159 1662166 2386876 2465511 3520380 2790342 1137233 1847494 2221290 1641329 3825138 3011852 1080183 1459367 2032000 1632359 3506840 2539628 1058737 1699639 2122070 1471522 3518096 2840165 2639180 1948400 2996354 1329540 2945670 2844360 2571481 1611306 2624483 1475516 3155575 2730189 2801386 2202820 2749843 2467976 2906213 4201443 3285958 1060396 3184428 3243734 2024709 2694858 1970522 2953900 1739887 3116150 1401662 2698251 1619828 40125 46815 39773 43911 41892 58316 2299780 2288946 2413600 2080213 2382691 2324228 gamma-glutamyl-L-alaninol 1726974 865730 1380490 1575121 1215433 1460596 996521 954584 1327554 2285843 1370124 1345332 941830 940063 1565027 1412440 1677588 1946080 928987 942530 853293 1408535 1712366 1561637 930987 921080 774097 784537 983944 1114284 965677 981280 555978 862647 825269 865827 1058646 975570 702619 625992 636410 576574 1389545 1691878 1395530 1648198 1386216 1481968 1214335 1396060 1703129 1458991 1240786 1650347 1340533 1314889 1332472 40206 0 55562 43011 50804 39637 1173148 721350 735815 776631 790032 815055 L-Carnitinamide 53271 80123 68934 80250 72426 66593 133709 163262 82853 70430 63188 76532 161792 204058 82458 72634 67579 83178 167582 212201 141061 142192 77856 81452 241251 265780 108527 123937 121218 118445 281629 355987 141056 93297 148388 177243 249268 359721 132112 128452 126676 191333 81525 64827 57344 63165 66524 66999 72516 69637 78096 102313 78713 74764 71910 73287 60862 39285 36919 44152 40928 41064 43912 118522 140638 165302 151674 113981 119810 N(alpha)-gamma-L-Glutamylhistamine 3354258 2744419 3951593 3494842 2967692 2780183 2926512 2706878 3273824 4104442 3263455 3577768 2755024 2668835 3800115 3303985 3462940 3761290 2930002 2545429 3718173 4171225 3325033 3631374 2776049 2402476 2442876 2737355 2552927 2406890 2623771 2397670 2490818 2455927 2364872 2387766 2589547 2476587 2658666 2699460 2030382 2698209 2646488 3466675 2834480 3965274 2928615 2748600 2502360 2515739 3450626 2357949 2910716 2119249 2137364 3178262 3596253 48986 51559 46230 40086 43602 46423 3340098 2945838 2879554 3199811 2691916 3258292 1,2-Dehydrosalsolinol 2754635 2389777 2684450 2409503 2383297 2768407 2990667 2734054 2768434 2872413 2675933 2836474 2384428 2253581 2607919 2833320 2656165 2836614 2368946 2879102 2975517 2762067 2501070 2678263 2223410 2512358 2239253 2273098 2434663 2336718 2333017 2566151 2196142 2490104 2090279 3107648 2211183 2285981 2713747 2436421 2574456 2612939 2487916 2953039 2580763 2417244 2846499 2819761 2470396 2218806 3491261 2079822 2358209 2068884 2403415 2143346 2863974 39576 0 0 40078 0 0 2650451 2323842 2852024 2673778 2764945 2346025 indole-3-glycol 2274018 2345783 2448028 2527775 2411876 2608851 2379412 1901141 2474759 2887680 2546825 3230910 2320476 2387657 2727359 3185402 2743105 3211398 2232000 2204945 2879144 2880345 2414533 2976247 2323661 2586327 2897395 2428521 2007623 2249925 2277064 2823197 2293459 1975727 2333898 2461456 2597305 2905838 2280134 2577198 2303956 2665242 2113333 3221804 2386282 3043696 2099607 2512872 1916514 2083092 2303308 2431129 2813698 2451258 1997367 1802306 2854475 50600 44780 50546 38847 43264 38569 2352308 2303724 2682797 2403861 2053290 2425923 N5-(L-1-Carboxyethyl)-L-ornithine 2584712 2765865 2232041 2496105 2315726 2061915 1311339 984484 2451434 2524698 2019561 2307869 625586 654759 2341123 2371689 2479589 2250477 410865 448200 1436643 1484292 2488299 3807314 480290 496288 774097 868985 1225733 1250853 441426 505924 541899 365280 1056022 867934 379136 606750 577049 432695 597747 726503 2456058 2790393 2361258 2490479 2169872 2129667 2277893 1890598 3112799 2592689 2047063 2625627 1908452 2273661 2140285 40206 37344 43611 38809 50804 44329 1318475 1569114 1520076 1662891 1335031 1368886 formyl-isoglutamine 4209641 4443027 4084938 4609159 3440366 3709111 4746304 3363251 4595614 4739103 3259971 3880240 3605303 3830162 4333320 3702448 3247217 3298330 3350331 3862220 4602020 4567376 4410401 3788867 4543312 3728658 3396229 3224333 3720907 3966382 3401033 4540629 4038792 4211890 3699525 4503258 4320103 3759574 3662071 3714575 3345512 3441513 3722806 3535397 3760589 4733554 3583402 3267200 3222302 3021254 3890269 2987083 4159169 3016154 3724518 2904853 4192137 40495 43481 46306 35985 33469 42901 4075872 4207034 3371441 3376225 3046409 3112737 L-Indospicine 597400 739738 656535 635696 630593 577468 665662 616929 558716 645003 640216 585610 840915 741907 663072 527669 660522 641707 728052 635002 702834 581387 562796 533541 857468 707808 481078 631860 591608 520434 853680 710290 485776 606510 505741 691930 1073626 725592 564286 594387 559644 475077 590480 792218 689572 604603 518582 468101 656894 520867 626178 544979 591067 421872 560162 444322 472458 41669 36959 31031 35108 33447 39712 585966 577747 710072 705936 639401 539010 2-Aminobenzimidazole 3047068 3289236 3207597 2887416 3415425 2547979 3457745 3558027 2392096 1943296 2760035 2334385 3677097 2914445 4802667 2057318 2449037 2299039 4331299 3092734 2616758 3422768 2697437 2183146 5153864 3958443 2976221 3455210 3022653 4905162 4455485 4797628 3100427 4577612 3082070 4537333 4620141 5808010 3251925 3790799 3434397 3053572 2777826 3621741 2898950 2873839 2545653 2954903 3198034 2816908 2173158 2829732 3023464 2959513 3621131 3098838 1954497 0 38972 34612 33019 41493 56060 2798203 3151200 3316361 3223600 3089907 4202967 Choline 10800000 13000000 20400000 15900000 15100000 16300000 8215235 9952637 32500000 37000000 36200000 39800000 8115109 6980012 20400000 35500000 46800000 50000000 6058925 5760158 11700000 11200000 30800000 39500000 5741639 4745783 10800000 10900000 24800000 24300000 6088977 4944388 8057155 8728801 17700000 19600000 4986644 4232684 5960836 8397502 14700000 15900000 21800000 22100000 20200000 21700000 21400000 20500000 19700000 19700000 19600000 20400000 22000000 19100000 21500000 21600000 21100000 29434 29447 39611 27580 32666 41018 16200000 17800000 16300000 18900000 14600000 15200000 1(2H)-Isoquinolinone 1263618 1565782 920946 517221 600450 780686 1626227 1512569 566313 481513 509860 376032 2164229 1702128 813760 364009 489592 265762 2476597 1112513 634420 453432 471609 268263 2248156 1191003 268799 838329 0 585960 2411263 1850097 156717 702585 0 1046318 1831757 1325027 299466 273635 0 259616 1453080 2607651 1391510 777653 0 0 960525 0 485091 172287 527438 0 955207 0 260296 26797 36057 0 19106 27857 48162 1004354 1473164 906124 671820 930727 528981 meso-2,6-Diaminoheptanedioate 6072933 6265787 6683227 6490165 5976779 5954301 6166360 6332823 6551821 5879747 6565307 6244472 7422156 7136970 5729935 6050196 5959490 5633103 6729044 6092932 5885135 5780385 5390110 5951448 7416193 7346388 6901851 6601506 6327978 5329555 6281863 7060923 6108588 7003974 9427529 6138785 6659179 7325197 7441524 6842869 6323917 6566474 6162490 7254839 6249900 6149169 6396261 6803498 6457733 6274089 5699945 5387196 5243803 6485532 6350557 5472466 5864697 10768 19038 13631 18912 13839 16292 6773226 6979953 6211071 6158483 6787059 6269996 3-Aminopropane-1,2-diol 92041 105010 85229 116610 80770 77379 116353 109451 112293 128553 95754 129853 179395 162966 47254 66381 73259 114999 142907 207056 116441 107403 120241 69504 262301 141385 120031 127280 111025 114278 152970 164110 255134 109677 108306 162473 194241 133992 148624 125255 159726 139401 44548 167227 80405 100669 48624 55471 60250 59484 69955 57960 61768 49038 98114 117697 57091 18009 15877 15740 18880 13930 21686 132170 85343 143872 140203 93148 102410 N6-Methyl-L-lysine 216066 247044 212374 197069 246071 230609 416940 394348 183933 204771 225720 219614 451763 466514 190162 216425 264209 264714 479667 470608 298005 280544 199847 203086 513765 529939 424580 355499 337053 344857 621242 688828 308539 316726 331143 428775 571811 568998 321251 431540 439288 466954 330563 312141 279993 228174 261487 285376 291278 247990 253866 327563 294180 247314 295099 293321 325938 20884 18767 30404 18792 16403 20200 372812 347831 370600 348346 298949 353437 8-Hydroxypurine_1 0 0 743342 889257 2153338 2052207 0 0 982195 1066482 2043040 2453821 0 0 1066640 1243904 2233654 2615732 0 0 1169180 1134771 2271158 2560334 0 0 1282536 1334357 2575857 2648092 0 0 1106216 1127467 2053163 2477677 0 0 1140406 1186283 2619564 2482190 0 0 0 651082 942392 724569 922350 828764 843535 1697053 2013070 1619220 1981951 2187197 2382440 12024 10930 12999 13890 13039 10554 811829 977142 1014147 1118979 1171758 1136161 N6,N6,N6-Trimethyl-L-lysine 1702152 1826656 1622329 1598323 1556627 1698527 1598124 1577955 1534484 1397726 1507366 1476039 1873976 1628907 1621204 1420815 1509263 1606193 1823379 1692203 1591226 1451251 1328803 1470208 1932044 1755976 1674166 1761338 1548746 1575787 1976031 1959335 1663208 1581523 1493877 1749113 1748255 1854525 1716654 1686989 1670807 1671137 1713786 1935576 1753138 1616725 1733302 1634953 1559972 1504956 1527017 1519770 1533145 1559271 1833129 1670124 1771899 9461 10887 0 13304 14182 0 1889009 1619026 1742757 1559940 1539447 1472280 gamma-glutamyl-S-t-propenylcysteine 1851547 2526844 1465099 2008124 1969739 2469011 1895346 2393046 2062799 2326963 2043412 1522720 1708726 1815665 2338450 1863568 1853099 2315718 1856449 1722253 1708297 1989137 1751431 2004866 1373995 1671618 1407140 1147739 1980962 2115035 876417 1083002 1061132 1176760 2046061 1888919 780246 935629 1028848 1206372 1819552 1571564 2726388 1783387 2057234 2321913 2176785 2287722 2473612 2534878 2326436 2348950 2030325 2253478 1879407 2463403 2375889 0 0 0 0 0 0 1788938 1951889 1905501 1654615 1534693 1759766 (+)-Adlumine 1155792 988037 1217693 1187270 966675 851020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1957295 5520666 3562136 2235089 1086377 1023614 2794345 1325749 1720318 911418 1609869 1139740 2856848 1242383 1770502 0 0 0 0 0 0 0 0 0 0 0 440434 (Ac)2-L-Lys-D-Ala 1607312 1427519 1425613 1661112 1352725 1230261 1373964 1437462 1295116 1407841 1377407 1394227 1438804 1340481 1399389 1223158 1316510 1499919 1466240 1426728 1423302 1444284 1444914 1226884 1631552 1588962 1641785 1609250 1280864 1436731 1937202 1865930 2003415 2100835 1634989 1618982 2150290 2457464 2345332 2472966 1789628 1586202 1257591 1697352 1335999 1305079 1350808 1302503 1336386 1525710 1566558 1247848 1200937 1443514 1830614 1377207 1530088 0 0 0 0 0 0 1569682 1518960 1738087 1552972 1564257 1514074 (R)-Lactate 1565662 1710714 1653588 1759224 1870253 1725012 1613204 1620726 1474800 1912500 1907091 1608112 1864803 1578148 1631347 1583540 1605541 1809588 1435052 1492736 1461767 1939874 1948770 1818893 1361342 1655566 1494119 1346707 1657556 1610465 1392390 1339828 1248692 1438339 1284749 1401457 1496436 1386980 1368262 1433046 1377190 1438134 1541639 1816227 1115421 1574402 1813085 1619816 2425663 1703141 1984821 1801607 1735787 1699752 2028080 1957614 1991405 0 0 0 0 0 0 2295261 2258979 2101841 1989657 1961869 2213609 (S)-Reticuline 1920979 1774878 902912 1154999 1284988 1138893 3224640 1739750 982166 1043200 1006314 902426 1790391 1911396 871402 914851 727988 873173 3400136 1742245 1244819 808969 1054665 767564 2381437 1929057 613775 1548076 488484 1528829 3370903 2514359 526599 1998554 272523 1909163 3515797 4573909 1041308 1555462 980029 1108966 1118017 3648885 1964250 1017804 586076 598391 1311660 286543 965392 868816 1073872 603111 1412982 715065 645071 0 0 0 0 0 0 1507143 1677050 1730185 1614649 1600351 1502269 [GL (18:0/20:4)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-O-alpha-D-glucuronyl-sn-glycerol 0 100796 0 94455 110171 109727 100801 0 0 0 0 152700 210817 101762 110663 87209 0 124260 0 0 0 0 141655 123933 0 0 80074 0 0 133921 0 0 122090 0 0 0 0 0 0 0 0 0 266907 89601 119548 134911 157670 0 100461 125315 93206 132193 140069 122486 108186 114073 182222 0 0 0 0 0 0 102347 0 101555 82834 0 0 [PC(20:4)] decadienoyl-decadienoyl-sn-glycero-1-phosphocholine 2670383 2329254 2111042 1992311 1942905 2003427 2982453 2594641 1708680 1695350 2074434 2325048 4107771 2829577 2186477 1860736 1724649 1976018 3217837 2425318 1962941 1622987 1806121 1979574 2844647 2148308 1654502 1480603 1721046 2192281 2069722 1789212 1186891 1553782 1639432 1860603 1516637 1621567 1272891 1217252 2069257 1829410 1905139 3658682 3305882 2458212 2007290 1430992 2331925 1629507 1976840 2079597 1942198 2690269 2007797 2043091 1911979 0 0 0 0 0 0 2224381 2064483 1971594 2191042 2067487 2650174 [PC(20:5)] 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine 1223174 1324705 1671633 1371804 1414713 1495211 0 1668193 1690844 1260689 1934187 1298243 983498 1500868 1424743 1446910 1671054 1164900 0 991138 1100118 1228965 1597273 1516509 0 854142 1493667 929612 1661278 0 0 0 783546 989319 1298152 0 0 0 770980 896394 1103542 1508822 1760949 990762 2025044 1471874 1726870 1727519 1508043 1864680 1865654 1171598 0 2068874 1082730 1221724 1234910 0 0 0 0 0 0 1274510 1074276 1305499 1289391 1009991 0 [PC(6:2)] 1-hexyl-sn-glycero-3-phosphocholine 26300000 25100000 28100000 28200000 27600000 27700000 18400000 20900000 30300000 27900000 27900000 29100000 13000000 13600000 30200000 30200000 24300000 28900000 8385166 8907464 17700000 26400000 28800000 27900000 6673035 7676609 12500000 18600000 15300000 23500000 5866248 5914576 8323839 13400000 12000000 19300000 5666528 6306254 9098127 11300000 11600000 13700000 26600000 25500000 25900000 30900000 25600000 25500000 28400000 25300000 30800000 28700000 28700000 27300000 33100000 27200000 30900000 0 0 0 0 0 0 20000000 22000000 21700000 20800000 18800000 20800000 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone 520528 365807 439273 415007 469619 398828 584979 447771 473224 510577 469675 367772 570886 430263 678947 418824 429953 391848 484910 585061 457869 345976 473555 412829 506142 529397 1705534 570106 405850 523302 836806 675264 4675449 1644523 1263366 750957 842736 967168 5857655 5406730 1740433 1856968 542661 529948 558030 440568 352578 312824 467844 638355 414320 400556 510300 340897 489898 392667 500013 0 0 0 0 0 0 441098 507772 514304 592140 426193 601243 1-5-diazabicyclononane 362880 0 0 0 0 0 665700 703933 0 0 0 0 641277 666308 0 0 0 0 707124 792935 658791 411721 0 0 1561864 750908 581118 661564 608780 566138 763731 770304 556649 587074 522975 615153 719841 941021 646864 776416 674482 751939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506259 498381 592745 394057 439800 527605 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol 1331678 1390629 1071023 1000365 1571140 1088171 1767372 1646927 1244328 982768 887009 604035 1702574 1443980 1073466 664033 858746 718116 1812894 1590811 1265643 861778 810105 837013 1861611 1545678 686361 1154824 656797 1138979 1815070 1918244 468882 1197437 584119 1508970 1659306 1661437 707663 828602 583359 952375 1276499 1772145 1734270 1051604 582858 649983 1445289 635700 763459 723548 1064875 444894 1193000 494858 784204 0 0 0 0 0 0 1119941 1214046 1168943 1141090 1369561 1001891 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate 1122872 1272332 1683991 1748359 1972362 1841217 2116015 3327329 2965796 3273159 2758502 2886316 2053407 2278411 2362403 2974885 2915612 3632183 2486118 2176823 2644845 2540977 2955276 3112287 2190757 2675459 2620987 2093502 3095706 2384226 2242494 2329445 1870447 2227889 2247010 2893717 1888579 2027987 2151887 1997176 2598192 2920871 1510944 1759368 1276086 1248860 1341279 1356022 1363733 1448225 1300728 1258550 1142560 1658699 1554250 1885395 1243630 0 0 0 0 0 0 2583610 2303940 2740184 2445492 2723705 2417760 2-Methylaminoadenosine 0 0 320852 402225 269852 467204 0 0 529974 687801 847632 897789 284605 355980 430740 417891 288781 328862 319637 0 631978 493019 260522 350806 344394 308248 2335516 1694231 673753 432055 305328 337993 2677241 2361355 1344231 986665 436729 346600 2747685 3154358 1324918 1425801 0 0 0 278062 367604 404269 284276 387212 345883 419245 0 434483 256701 433655 376408 0 0 0 0 0 0 1094628 1163853 1192179 1035882 1120313 1579960 3,6,8-Trimethylallantoin_1 383670 496915 362819 433730 357558 473134 0 0 289311 385512 276318 318046 0 0 175343 188944 0 207734 0 0 0 0 0 154874 0 0 0 0 0 0 0 0 0 0 0 0 102534 0 0 0 0 0 377691 416965 461861 366312 468305 445841 468716 502029 416832 526109 408560 442985 374241 424121 481476 0 0 0 0 0 0 174230 176293 193414 173735 191751 213620 3,6,8-Trimethylallantoin 14800000 18200000 18900000 16700000 15200000 15800000 12200000 15200000 18900000 16500000 15100000 16600000 13300000 15300000 19600000 13900000 15100000 16500000 12600000 13500000 19300000 15500000 15300000 15900000 13300000 15100000 15900000 18500000 13800000 18100000 12400000 14600000 15100000 18600000 13500000 20800000 11400000 13400000 12700000 14200000 13400000 14600000 16000000 14200000 15000000 19300000 15100000 14400000 18500000 15500000 15900000 14000000 14200000 13700000 19700000 15300000 14900000 0 0 0 0 0 0 20300000 16900000 16300000 16200000 16900000 15400000 3-Amino-6H-dibenzo[b,d]pyran-6-one 11500000 16200000 9942177 11900000 11500000 10800000 13100000 14500000 8907862 8269698 10500000 7612487 12600000 14200000 8728889 8005679 9346017 7768105 13800000 14100000 9253108 9062667 9469394 7457475 13500000 14600000 8218544 11700000 8190476 10400000 15300000 15500000 8966015 12100000 7628803 11700000 14200000 16400000 8758004 9313825 9016269 11800000 13200000 14600000 14700000 9447388 7951880 8123389 11300000 7778239 9435554 7781409 9823820 8222617 10900000 9060949 7099417 0 0 0 0 0 0 10700000 12400000 11700000 11100000 10900000 11200000 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one 1382788 1496950 1967033 2090713 2154215 1966661 1212968 1574215 1833402 1819582 2098854 1956355 1269197 1516039 1861318 1772628 1944368 2294271 1055051 1234702 1935295 1763244 1753157 1908854 1020284 1385366 2326925 2143443 2417179 2013159 970243 1507855 2457398 1924866 1964549 2472049 1058525 1517799 2671594 3093747 2808266 2885453 2375631 1149646 1539428 1967039 2815049 2885702 2017078 2941179 1817752 2748472 1612687 2421638 2172251 2763792 2027664 0 0 0 0 0 0 1720106 1665164 1721374 1664855 1694564 1839506 3-Butynoate 1631078 1719404 1713509 1717473 1987461 1990993 1899163 1583643 1833609 1942995 2033946 1888039 2245047 1798903 2032559 1821766 1742673 1775664 1658319 1462764 1774499 1938083 2159884 2307237 1520586 1923125 1755143 1586210 1723829 1948970 1432549 1681677 1390297 1285960 1432693 1473536 2041011 1489479 1356343 1682478 1670144 1630460 1885437 1971829 1275252 1811023 1888801 1727683 3411521 1916261 2461119 2030039 2102867 2170171 1848853 1914261 2033025 0 0 0 0 0 0 2481485 2988594 2083880 2278398 2363846 2223839 3-Methyldioxyindole 4643449 4262319 5051022 4590302 4344726 4654386 4317782 4419630 4956749 5180426 5312330 5857103 4228299 4256481 4981987 4648584 4662681 5464036 4233210 3790273 5123058 5702891 4567784 6025088 4553541 4704776 4883751 4910407 4131626 4059529 4025580 6645721 3942937 4651718 4493599 4489481 4346816 3993824 4490397 4037616 3808057 4078299 5047173 4768623 4832986 5421123 4690510 4517919 4922906 5156105 5809580 4185679 4823698 4179916 6105307 4182193 5580264 0 0 0 0 0 0 4499139 4204437 5560161 4696143 4442867 4219142 3-Methylglutarylcarnitine 960666 967890 953572 905794 990703 946816 749778 809254 910866 977779 890019 962007 955201 747074 854691 854937 1000188 873758 1059520 832964 908317 954215 916240 1064820 842596 816462 853957 995140 1123883 839226 817060 719421 711926 798981 865615 780978 614585 599178 716173 858191 928422 824081 980802 1085006 948450 924275 897538 1145873 913561 989875 935113 909790 872364 1101676 846378 964622 918557 0 0 0 0 0 0 953023 1027037 991949 890413 962204 863839 3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid 8288454 11100000 9033378 8384686 8140169 8522781 9087029 8839175 7851776 7906447 8974239 7786769 9343693 9513450 7561182 7345164 8318450 8387016 9010061 8788732 8274784 7252048 8450287 7575062 9451485 9017735 8882900 8569774 8542203 7359207 7682389 9076699 7288014 7608424 8969277 8649188 5609706 6756026 6970332 7534963 8477415 7537779 8621183 10300000 8378243 7252913 8910128 9282616 7247986 9319383 7486107 10700000 8799845 9637570 7919635 7970420 7675662 0 0 0 0 0 0 8582638 8835219 10500000 8433816 8070611 8388166 4-(2-Aminophenyl)-2,4-dioxobutanoate 5752889 5402983 5047518 5474177 6281295 5953748 6227697 6795696 5061088 5618569 6273196 6407426 5774616 5911582 5738399 5893735 6092392 6383387 6354859 6414105 5741473 5829249 6778723 5554668 7248977 6292358 6150638 6812588 7438811 7306950 6027162 6054898 6775366 6150533 6768706 7441658 6346846 5815836 6085138 7180119 7508220 7154768 5435972 6311699 6193056 5193940 5201591 6030961 6544415 5873172 5412977 6805240 6260751 6402799 6682965 6751164 6000965 0 0 0 0 0 0 5694946 5589422 5801451 6261374 6670734 8124273 4,8-Dimethyl-1,3E,7-nonatriene 622370 526069 841850 480518 963526 970732 2817653 563143 1003967 1250359 619051 650202 1061873 748121 1023301 1014762 1312453 975866 931283 749996 847478 943476 1473567 745295 521811 899880 1962314 1167053 917269 991039 988851 984715 1038946 1500310 1030755 1094483 1379544 246566 367992 1264742 332507 651111 1880093 552551 862483 801282 576905 435444 383285 329275 248709 438227 233837 1016475 547756 375983 215759 0 0 0 0 0 0 251458 305687 284521 314788 352356 374281 4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan 4490162 3929349 5951217 5512476 3961212 4363420 4157168 3603666 5004611 7362791 4334845 5168431 4192424 4195165 7025786 6662735 5853962 5168586 8498947 6550230 5647456 6838914 4611699 4507155 4739307 4644017 4821606 6209917 3908862 4169113 6903427 6511357 5648050 7587282 4278478 4691575 6773582 9426348 6190685 6719995 5156508 5215078 3626759 3963458 3951089 6502480 3501013 3430568 5395557 3696888 6626525 2499898 3860385 3694035 3390062 2927703 5083695 0 0 0 0 0 0 6512605 4650687 6209605 4574522 4932307 5106668 5-Nitro-2-(3-phenylpropylamino)benzoic acid 2268158 2718944 2470071 2167968 2077607 1995034 2054341 1870234 3052411 2904939 2388354 2402533 2086540 2234604 2516379 3405733 2193384 2885853 1736209 2522198 3027932 2737682 2634798 2637002 1850268 2451402 3900834 2404521 4027562 2217454 2451614 3059057 5827995 2623466 2868998 2503671 2663739 3756341 4728237 4368483 3960187 2914384 2038378 1749319 1961205 2380783 3225128 3565767 2104891 3066367 3517737 3289409 2683705 3425408 1699072 3585271 2614642 0 0 0 0 0 0 2422122 2922043 3078770 2546095 2171511 2528850 5'-Phosphoribosylglycinamide 320862 361498 353641 398393 452279 469543 337624 366400 333580 409476 341992 337081 347220 348428 274976 305037 348000 346219 364910 322757 274330 331448 341866 307420 528719 458253 377216 368421 412948 365582 362092 353203 363924 336362 349986 318791 313885 407288 342230 409274 343999 415202 370511 440400 324770 256450 487591 422111 331421 522485 431065 470941 352570 518922 435349 527673 318663 0 0 0 0 0 0 798865 738707 793028 686072 701107 760374 6,7-Dimethyl-8-(1-D-ribityl)lumazine 578807 503699 582140 565062 632927 557410 600873 596385 466927 468856 592146 496635 511281 586949 559792 448841 476117 574522 527960 613492 518180 554490 492819 592981 527768 487909 506957 462003 615005 578538 474383 529553 584571 661622 621598 594800 505906 527064 546752 587697 649604 582217 599030 553080 541632 520737 546523 507348 634147 540187 514867 583908 457095 666353 688779 644430 539221 0 0 0 0 0 0 602625 555239 512901 565566 512064 551547 6-Hydroxyindolelactate 4882208 4412565 4730060 4928904 5124199 4657315 5020547 4654266 4476599 4970949 4851327 4960750 4816256 4896683 4184289 5020694 4978015 5673181 4950293 5211286 5224720 5118941 5363488 4883197 5330598 4953454 5842190 5038558 5182315 5354534 6071412 6015186 5475123 6095455 4818279 4899555 5428371 5861386 5492242 6108900 4774549 5351861 4867363 4660507 4621065 5277410 5534101 4696042 4484500 5217439 5003426 4751520 4779960 5011480 4609643 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alpha,beta-Dihydroxyethyl-TPP 2604465 1778570 1828532 1584310 1006788 1112597 2813337 2222884 1441525 1469329 1289428 1077959 3034779 2144497 1578244 1388754 1281016 1113896 2498586 2177576 1638309 1405321 1135138 848008 3152550 1705192 1702056 1406613 1232404 872308 2678369 2371350 1640260 1710028 1080710 795877 2587791 1801646 1700516 1213543 1107528 1223821 1714614 2688033 2132456 1798234 1643608 1937607 1320182 1608265 1355274 1251048 1207428 1188545 1260615 849367 852888 0 0 0 0 0 0 0 0 0 0 0 0 AMP 888645 1193048 1015851 913441 1014298 1056013 1738370 1874357 1213338 1163642 1353092 1108241 3781492 3949692 1503676 1030643 1049576 1013003 5662334 5970152 7151710 5456455 1068444 1056887 7953331 7421495 12400000 12000000 8877380 7400607 8651867 9022185 13000000 12100000 7970778 9713383 10200000 10200000 15700000 15700000 11100000 12800000 622765 803811 723088 814586 627193 719063 832700 763584 721327 777289 605444 813705 621069 634270 763529 0 0 0 0 0 0 5215944 5368314 5466359 5364722 5306589 5427157 Arg-Asn-Gln-His 414565 597504 450827 624707 783011 681777 378729 324152 459943 555380 583205 584631 277408 353263 597730 590836 607434 879896 268514 0 380186 520132 623570 878600 0 0 358649 289374 434250 600467 0 0 348277 0 0 393530 0 0 208691 284809 0 310229 492143 619174 434829 548897 669374 463195 540761 578629 647750 652146 785725 571810 738768 742155 786072 0 0 0 0 0 0 2887604 3229380 2953001 2905472 2906964 2822393 Arg-Cys-Ser-His 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426433 456049 463377 464123 471733 367279 Arg-Glu-Glu-Leu 971519 1253607 1009665 1226160 957509 1349427 1164753 1273119 807491 942872 908752 1142746 1077333 1306393 783188 964385 885696 1492233 1061481 1013261 1099021 1411235 1100209 1100077 943128 1309291 1207720 1186028 1290119 1240081 914242 896587 828449 959596 931761 1126103 827505 932069 1050744 1136652 1098120 852324 1327016 1043368 857143 933756 1191589 1149229 925984 1109122 1303878 1481320 1269897 1146113 1209481 1572755 1609069 0 0 0 0 0 0 839273 990025 1179669 1294877 1261385 1519731 Arg-Gly-Ser-Tyr 1940098 1817149 1764173 1790208 2262671 1703054 955480 1065467 1660975 1753739 1810503 1706834 1064206 991588 1520736 2107223 1885318 1776050 1384611 1229539 1226941 1119827 1620748 2250539 1515112 1537994 1724725 1742047 2041027 2083134 1823226 1561578 2108516 2278411 2110989 1894186 1666818 1889888 1928627 2081537 2340946 2206992 1844879 2301125 1830560 1457535 1713216 1879858 2207988 1830760 1849713 2289238 1904176 1950545 1737136 1805659 1549076 0 0 0 0 0 0 1775335 1675267 1613873 1608991 1672138 1786134 Arg-His-His-His 165324 168427 0 162372 139210 0 118625 131925 0 0 0 0 143134 123896 0 0 180015 167118 133720 0 158487 124289 0 158555 0 101163 143535 0 152011 0 0 286527 0 0 0 0 0 182642 135656 114547 143568 0 154049 154218 171802 0 172353 173768 113919 213237 138694 186833 0 127313 195922 0 0 0 0 0 0 0 0 392991 389053 426606 595487 485015 545143 Arg-Leu-Asn-Pro 15300000 16400000 14800000 16500000 16400000 15300000 17500000 15700000 12400000 15200000 15000000 15300000 18400000 15600000 12700000 14400000 12500000 15400000 18300000 15500000 14200000 14100000 14400000 15100000 19300000 18900000 17300000 16300000 16900000 16900000 19800000 17900000 18100000 18200000 17000000 17700000 22900000 15400000 19700000 18800000 17700000 18000000 18100000 18100000 16500000 13700000 16300000 16300000 14900000 17500000 14400000 16600000 15100000 13900000 16600000 17900000 15200000 0 0 0 0 0 0 14800000 16200000 15700000 17200000 16200000 19700000 Arg-Leu-Gln-Pro 3648030 2078260 4196220 2524987 2110813 2135728 1684833 1576306 2139846 2684530 2238190 2612698 2856998 1637833 2543392 2468718 2481110 2559914 1360068 1601011 2264024 2108942 1936246 2394604 1554447 1456721 1662566 2454609 2709918 2751661 1408567 1350681 1405939 1260834 1129826 1750980 1243034 1278613 2707774 1236172 1379527 1477513 1913706 2293946 2840770 2426036 2516361 1989297 2006053 1797189 2287029 1733472 2089304 1505735 2199415 2170220 4296254 0 0 0 0 0 0 1851838 2219026 1958819 2767715 2716962 1783979 Arg-Leu-His-His 1382283 1518786 1566695 1605311 1620169 1854309 1449044 1773838 1561786 1643331 1663879 1887341 1500666 1658879 1212143 1299447 1468621 1865544 1404236 1390574 1828212 1543476 1598159 1644174 1338716 1598593 1522115 1571270 1987567 1667966 1253234 1666719 1548116 1362942 1776545 1589634 1040176 1365448 1357552 1478417 1567900 1648988 2186563 1445176 1514615 1443231 1939556 1940907 1569516 1780801 1800802 1720657 1470232 1787809 1998897 2041124 2014515 0 0 0 0 0 0 1332696 1619753 1684357 1749398 1783926 2059614 Arg-Leu-Ser-Tyr 2200640 1858790 2453628 1856937 2112653 1926997 1757219 1948833 2281595 2455926 2498077 2930635 1854724 1647954 2840763 2457235 2336203 2767844 1820146 1559816 2659014 2700324 2493585 3067989 1688682 1397706 1750087 1413324 1608083 1628329 1056460 1127831 931247 934616 1405837 1115488 691535 956079 778196 878881 1146483 986044 1951660 1592175 1836878 3188093 1566676 1843067 1737164 1563710 2779254 1730268 1982053 1727902 1654361 1505325 3011708 0 0 0 0 0 0 2036948 1689244 1799402 1793272 1744345 1709299 Arg-Lys-Phe-Cys 2818143 2683807 3139477 2870662 2966160 2785990 3172993 3128852 2857330 2770083 3796309 3288217 2684710 3087911 3107351 4146796 2840847 3281350 2921983 2129256 2854676 2795789 2829952 3472221 1472963 2126708 1424309 1758355 2385032 2336934 0 0 0 0 1922712 1397846 0 0 0 0 1390706 1288730 2908802 2904467 3628206 2845902 2823493 3215827 2832577 2599476 3612086 3994720 3605587 3189792 2741563 3117314 3584899 0 0 0 0 0 0 2079236 2212269 2320733 2006703 2276784 2066894 Arg-Lys-Trp-Asp 1903799 1817555 2110709 1855638 1454420 1834073 1893900 1814968 1506950 1689503 1628034 1856714 2040160 2109470 1796284 2052920 1725930 1595225 2014685 1794589 1985564 1815745 1325510 1735851 1973174 1988450 2016791 2081012 1831838 1673469 2484095 2154250 1950303 2253152 1683586 2001448 2191144 2385279 2597110 2510418 1899715 1896185 1907393 2039690 1680385 1815696 2171482 1779590 1737950 1852606 1817459 1635546 1426955 1564203 1548862 1865936 1780434 0 0 0 0 0 0 2325239 2039437 1964116 1835280 1770380 1901119 Arg-Met-Met-Tyr 5197239 5875019 5430999 5163853 4695995 4526967 5276205 5666532 4516303 3931716 3830167 4178716 5079152 5614446 3999522 3975703 3515699 4370643 5094694 5595010 4874101 4968828 4652062 4544270 5511242 5265569 4974087 4963909 4815225 5359411 4057868 4168251 3610051 4677551 4199219 4720644 4431657 4423048 3857525 4321778 4520686 4081489 5424603 5578693 4838846 5117400 4962267 5495032 5175462 5353686 5116105 5012582 5332585 5066377 5785984 5206650 5317989 0 0 0 0 0 0 5527299 5139559 5293676 5076253 5318792 5491680 Arg-Met-Pro-His 1872056 1262836 767705 790515 938827 1018871 2468531 1746088 929651 1001335 735047 772947 2772659 1912499 773151 782697 834311 804983 2803022 1940322 1151760 895431 776651 628739 3016198 2158954 723951 1288865 552348 1130624 3026667 2019103 636221 1224623 463489 1156666 2554602 2222249 734594 787801 766886 674953 1116168 1980933 1909513 879511 688583 500358 1271434 657520 772053 552600 1162593 530897 1166883 583315 582918 0 0 0 0 0 0 1343667 1245420 1354125 1373359 1308262 1367892 Arg-OEt 1004691 1007773 954098 960567 925005 1049241 1042539 976186 904327 870777 895199 990972 1168521 1021419 976053 894388 910984 941461 996051 936713 925664 914806 785138 955830 1117396 1093105 994054 977302 1069822 1101872 1232151 1092282 1024394 1007486 959006 1066921 1092885 1042194 1142222 1060563 1050629 1061438 1054198 1065161 981063 1044118 1080532 983023 977997 932012 932164 916928 906234 1010354 1011298 1010337 975738 0 0 0 0 0 0 935397 1001359 1023626 1052471 1005192 1000181 Arg-Phe-His-His 1122860 1053683 1069262 1280754 1315147 1050499 1470143 1721135 1117675 1208037 1385755 1424656 1929900 1977459 1083335 1431197 1613192 1519305 1870256 1549788 1287470 1575176 1792011 1592397 1543725 1607018 1366599 1247379 1972777 1653600 1268621 1247493 1255563 1476639 1693451 2164647 1501748 1075416 1429045 1565394 1770708 2032541 1331153 1467417 1576441 1166138 1279435 1144530 1036222 1386396 1081451 1434256 1707727 1283562 1118926 1322188 1326476 0 0 0 0 0 0 1506640 1625999 1369310 1273104 1489400 1847569 Arg-Phe-Pro-His 1538742 1399555 1366824 1337090 1369068 1323352 1459614 1699297 1087557 1358681 1587932 1308542 1484015 1577189 1368700 1647659 1556889 1450108 1537234 1261241 1623043 1665270 1489467 1627716 1433607 1227535 1939381 1794307 1972554 1455903 1390274 1294417 2131554 1858659 1804076 1891733 945073 1018677 2061390 2092113 2160844 2318909 1461301 1591565 1464848 1263863 1654922 1334115 1529970 1482227 1278209 1601357 1275198 1612262 1516141 1756133 1246095 0 0 0 0 0 0 1503634 1713886 1642856 1471615 1604424 1582258 Arg-Trp-Cys-Ser 1149526 1654259 1406559 1321403 1429844 1254408 1642050 1439979 1413498 1452354 1415106 1315636 1585686 1872455 1386576 1234629 1184680 1688261 2241184 1314057 1892754 1545426 1429031 1497802 2408583 1852532 2008437 1295529 1933714 1134432 2085159 1742496 1652119 1844745 1575527 1656471 1773452 2007477 2120251 1949319 2008142 1605997 1491626 1596520 1347662 1334789 1260137 1731586 1689251 1163635 1395338 1223182 1213233 1497663 1119996 1221808 1619045 0 0 0 0 0 0 1802813 1449771 1479244 1354886 1519852 1558022 Arg-Trp-Gln-Arg 572663 489466 302388 79779 0 149719 497480 319550 201288 193392 129338 191766 504561 348553 264621 129154 171831 154109 732277 417694 249105 136400 0 162673 566674 439310 186390 187863 91191 198998 568990 467017 361838 214701 162907 179938 519820 386008 323648 188117 152176 131713 310970 523872 594409 354582 202185 286585 203423 281872 113761 0 0 0 148740 180595 138294 0 0 0 0 0 0 635196 399372 231112 181249 144017 230098 Arg-Tyr-Tyr-Arg 1874175 1518142 1777701 1602273 1709964 1783920 1829045 1590713 1520036 1815166 1870151 2002194 1660335 1466605 1799528 1585280 1804177 1837951 1363875 1362030 1928983 2099082 1863814 1791878 1129864 1238097 1731930 1684062 1915366 1412830 708619 1005268 1442526 1463197 1588059 1706474 656252 617003 792675 1524032 1728969 1849098 1730477 1678453 1373905 1579956 2015501 1514815 1554845 1497847 1755096 1722847 1805908 1844178 1385808 1681013 1995467 0 0 0 0 0 0 1512687 1523737 1574720 1502806 1546863 1615412 Asn-Arg 1546842 1444198 1367129 1621250 1719049 1783451 311710 799649 1338969 1499924 1513543 1709468 0 302502 1095849 1106968 930627 1258021 433520 0 873761 295285 1180668 1200981 284222 250275 320138 748403 189721 797239 0 0 0 195322 247172 955112 0 0 268140 0 195376 0 1491081 1825929 1421371 1466220 1631928 1817502 2412278 1794571 1678968 1759728 1399604 1792142 1832477 1720768 2000355 0 0 0 0 0 0 1225480 1489146 1335388 1345337 1420952 1199297 Asn-Asp-His 524772 359799 0 65665 0 54494 543600 562520 58240 0 0 0 602171 570292 347200 0 0 0 631715 744771 629167 583737 208477 0 680744 681134 679636 621828 667034 532811 726440 751584 747711 658057 687761 569690 756461 640217 632632 656717 710487 680057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 621028 521436 480654 545799 521697 417379 Asn-Asp-Pro 602631 675853 614729 562791 770150 633129 464804 801501 620255 574599 624798 718243 0 518379 664026 565946 687438 462454 801719 590950 736235 544731 589760 502911 0 700996 691656 606923 451191 560623 416093 684352 535497 849423 562829 783420 710087 725991 798982 636366 731225 784658 0 0 666376 733784 767047 545613 766511 617104 652057 674407 836871 620400 697493 878029 912412 0 0 0 0 0 0 635185 666065 502875 647764 648866 691849 Asn-Gln-Pro-Ser 7028802 5443719 6473635 5675379 6143654 5721121 5340346 5834946 7912666 6883567 6546531 6535012 5702177 5422888 7180555 6666461 6061125 8105138 5166133 4673600 7172026 7177164 6174638 7807248 5105665 5327901 4894879 5538893 6230044 4579237 4294788 4802440 4486367 4932174 4202989 4775852 4157571 3996245 4070813 4191724 4861838 3910390 4480866 5665775 4824371 6766550 5962632 5516536 6106449 5188810 7282461 4807685 6541824 5721617 4985538 5229058 6892776 0 0 0 0 0 0 5964527 5726562 6078410 5635867 5687352 5866804 Asn-Glu-Asn-Ile 486894 606866 333691 350821 507804 505777 643058 704822 309633 507713 443867 516450 627131 590576 322813 489500 559954 421001 706296 390504 398723 376479 490768 381340 552044 540435 437090 392831 565413 367584 399671 429496 409799 293329 417505 273537 302742 370150 333264 355834 303140 297039 453713 873859 617772 303451 666361 599265 326247 513426 465329 584781 500621 423207 389173 472727 493008 0 0 0 0 0 0 0 0 0 0 0 0 Asn-Leu-Pro-Ser 1235758 1005270 1379243 897507 1016197 1153578 993816 977980 1292397 1102498 1292943 986386 897566 1065135 845406 1083683 1091487 1268688 1245045 1029564 1007706 950333 1138027 961604 1279601 1203863 1346422 1491842 966775 1527196 1575558 1568883 1253524 1710034 1221483 1232909 1430863 1288825 1685264 1792242 1437310 1383889 948260 931924 1133344 842286 1129569 1184522 1256095 1155349 1308369 1212414 1059699 1197020 1057786 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1272033 1294257 1114489 1184462 1004798 1074585 1186435 938909 1053994 917523 1003628 1001418 827422 1071454 816773 984848 992711 1079201 1086354 960380 991730 1063109 735458 1542630 993970 858195 1112001 1058538 1393728 808967 1215542 1001332 903658 801303 1482672 0 0 0 0 0 0 939735 1055380 1050244 946941 1123226 1107981 Cys-Trp-Gly-Pro 1650950 1994179 2244221 1872668 1831927 1833436 1444645 1732344 2103752 1654058 1397402 1693811 1516106 1799878 2121479 1780333 1680695 1871531 1421208 1697673 2273136 1905547 1718878 1821581 1675932 1746344 1879910 1861950 1722861 2154316 1245428 1860535 1524311 2350285 1619848 2172151 1300598 1724342 1896320 1990217 1835778 1596604 1473318 1373729 1593913 2022134 1497033 1434622 2047805 1753180 1703924 1503188 1440262 1433522 2388268 1838039 1910328 0 0 0 0 0 0 2159755 1897831 1793448 1818406 1969912 2037845 d-biotin d-sulfoxide 7140421 7982379 8371200 7731614 8666342 8557989 7063325 7349550 7665942 7593305 8933542 9277387 6681036 7894308 7699141 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199032 177509 180531 192255 189226 231513 DG(34:1) 153504 0 153870 0 0 145472 491242 902650 0 0 0 0 7774492 7943683 214330 0 0 481135 20300000 21600000 3227063 1761745 158683 197556 18300000 19300000 4255700 4496021 1374685 1356886 35100000 34300000 20300000 20000000 6208129 7741787 40300000 40700000 29300000 27000000 11400000 13100000 0 0 0 114659 0 0 0 0 0 0 0 128343 0 0 0 0 0 0 0 0 0 11000000 11300000 11800000 11300000 11700000 10800000 DG(P-32:1) 80777 0 71035 0 0 0 64969 84677 0 84331 0 0 178406 177536 98909 0 0 140165 438699 506028 200362 163915 86158 0 259952 285950 190710 165504 124608 144400 525451 529432 516870 441570 866341 843559 703118 721705 749476 539264 1291182 951739 89419 0 101278 75848 78190 93060 0 0 88755 90074 99341 109982 111207 0 0 0 0 0 0 0 0 151570 272035 323579 295850 367152 277079 D-Glucose 5618101 7133162 13200000 7874312 7359224 8516335 4855313 4624021 11500000 6760146 6839019 8591365 4525505 4994399 9608778 7040934 7699491 9586421 4293226 4525895 5643592 3657275 6191996 9995863 4989054 5012895 5331154 5528111 4057133 4031756 5045474 5399028 5068867 5597098 4731642 5361713 4906950 5529920 5385977 5265629 4637207 4880351 8539715 6462655 9288968 12300000 8287947 8433550 9797820 9024005 6021881 7610919 6268706 6596568 11400000 9985804 8544453 0 0 0 0 0 0 5165138 5025971 5021847 4662358 6633215 5124147 D-Urobilinogen 2117800 2321215 2026875 2036455 2152921 2544800 1697590 1733121 1896108 2055894 2237025 2128934 1131154 882317 1741608 2062653 2394353 2264474 872943 0 0 958954 1978254 2419932 0 0 1016958 967228 1247235 1107675 0 0 0 0 0 0 0 0 0 0 0 0 2358622 2485330 2372107 1958224 2430235 2318391 2366206 2219588 2467712 2579952 1870171 2754045 2232310 2729978 2157094 0 0 0 0 0 0 1217636 1440589 1579865 960356 1478853 1473404 Erybraedin E 19800000 23300000 16200000 13800000 13400000 12600000 30000000 22000000 15800000 12300000 13000000 11200000 32900000 24600000 16200000 12600000 13100000 8464601 30400000 23900000 14800000 12600000 12700000 8956110 35800000 26000000 8152651 16700000 7240142 14600000 31400000 26400000 6611769 15600000 7744144 16700000 26000000 21600000 7528296 7677359 7772434 8273932 15400000 33700000 23200000 14200000 8066479 7177478 18400000 7206873 14400000 8353171 13500000 6088592 16800000 6659406 8995144 0 0 0 0 0 0 17900000 19700000 19500000 18800000 17300000 16400000 FA hydroxy(18:1) 181094 255433 206876 260243 196129 217278 147335 244077 279926 269159 271021 368902 204162 184769 253949 234524 385939 482107 174080 180639 205880 187563 137005 344687 321155 221269 206261 268783 198996 0 389097 298405 258374 234588 219295 205064 441130 261192 717783 240622 160412 0 536116 265070 313283 528241 661177 574802 480884 480722 557640 473156 370304 693463 418701 525140 469803 0 0 0 0 0 0 281992 294024 261770 280947 259809 302920 FA hydroxy(9:0) hydroxy-nonanoic acid 2256229 2110935 1155052 1327599 1393071 2244811 1376292 1397245 2125457 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1935132 2008027 1818129 1997679 1971148 3035530 1911730 1856180 2184703 1751708 2140153 2290799 2576062 2011079 2136220 2450475 2495042 2959462 2131253 2676935 2472209 2340866 2622250 2531269 2626884 2348257 0 0 0 0 0 0 4213512 4151109 2835456 2851313 2758966 3096888 gamma-Glutamyl-beta-aminopropiononitrile_1 426793 567335 522865 415696 391416 473682 460354 374365 527774 1334231 429557 669544 357221 766539 444723 417589 465419 528856 618942 353931 659988 511732 400168 529325 538789 411660 473634 475699 507797 665168 432190 413451 603762 467678 478288 458461 623926 473529 625847 472994 455584 524694 383403 522297 445646 513922 557633 936659 479399 386405 449915 450455 992326 467649 451248 528860 421893 0 0 0 0 0 0 409488 1014526 481510 475949 452799 473593 Gigantine 2935597 0 0 0 0 0 3044840 0 0 0 0 0 4334083 3001208 0 0 0 0 4253739 0 0 0 0 0 4653346 3243569 0 0 0 0 4968540 3413636 0 0 0 0 5008467 0 0 0 0 0 2126981 3659254 3024942 2214937 0 0 0 0 0 0 0 0 2719948 0 0 0 0 0 0 0 0 3436084 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5154417 4873094 4291435 3839680 4174240 4094166 4915705 3946658 4428872 4090890 0 0 0 0 0 0 2146452 2584525 2811318 2373088 2048897 2464366 Isoquinoline 1154787 1004679 1133869 1159248 1143897 956498 904123 1249635 957553 1005366 1089154 893765 1138241 1110417 1290706 1094344 1319161 1184048 962428 1060053 1169959 1093191 967372 963476 1404016 1141516 1405397 1105092 1005568 1144440 1271077 1531680 1185584 1160623 1398922 1107263 1148420 1599520 1456606 1288629 1116437 1254004 1200898 875603 1038615 944855 1124300 1066576 990861 1787685 912256 1058095 935384 1222594 1061992 1034853 975454 33770 38723 32904 0 37043 0 1180496 961954 924588 1000415 964868 1002540 Lactosamine 3133386 1791615 951873 1702380 1810672 1609759 3255220 2128769 1427183 2094960 1356753 1768525 3687240 2399208 1356009 1995498 1790102 1618143 4166528 2076265 1325721 1959228 1647692 1453829 4233690 2504269 1752338 1248609 1620613 1021076 3486931 3476366 1762005 1370035 1486498 822354 2897722 2401761 1729361 1401217 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1079381 1071344 1168408 1145991 1140315 974417 0 0 0 0 0 0 1530816 1536107 1470557 1361174 2033223 1331888 me-iP 6114234 6390075 6978049 5881087 6316364 5927244 6212493 5963941 6054622 5561508 5969283 6306678 5801059 5373702 5559197 6356983 5674152 5525854 5666366 4892077 5360928 5167343 6237957 6260084 4333307 5209763 4898340 4256502 6778666 5682768 3247568 3439433 3445187 3088105 5116059 6096067 2645619 3108300 2813101 3110283 5336515 5609903 6485552 6113857 5548174 5237422 6292919 6604133 5923163 5826984 5414560 6093559 5543083 5900244 6244218 7630060 6812401 15463 0 14934 0 15888 15931 4815540 5355738 5034101 4531553 5368743 5277959 Melicopicine 217506 297066 701082 768364 1625753 1895838 295464 316216 655328 854204 1604255 1967672 222853 236148 607217 771396 1384105 1558748 190676 178648 621432 894726 1484525 1885326 231007 295319 703338 570405 2363996 1954843 237903 265211 480097 456074 1575630 2213783 224959 246897 391020 544630 1969874 2182744 224749 0 0 581437 735865 749303 778536 760387 772219 1709155 1529535 1805992 2149125 2370479 2075559 0 0 0 0 0 0 369485 426122 556068 757332 868374 1396431 Mercaptoacetyl-Phe-Leu 698716 699046 580068 589649 438263 538503 950906 865725 515152 471263 550885 533834 912315 683825 760993 614874 529156 453944 903324 719253 715621 500742 473658 452745 892647 885171 512171 519248 471772 540733 1019657 849068 428151 636273 535581 597271 1080521 973647 421697 556059 549940 670356 581115 1046410 693957 694280 627852 581115 656999 592136 497516 504237 603536 565109 754888 625303 499320 0 0 0 0 0 0 571143 691326 607302 665108 606427 704762 Met-Arg 2387563 2395535 2601133 2377290 2619193 2724814 722835 973441 2388854 2690369 2776023 2856308 258697 338511 2367121 2521600 2867018 2627825 0 193759 1050726 1779665 2659758 2587140 0 0 567895 653369 2057192 1528683 0 0 259939 0 1036757 802218 0 0 0 0 740593 701576 2761107 2321203 2416939 2294291 3530829 3054498 2797911 2928328 2879329 3260030 2363900 3234451 2559557 3166020 2791716 0 0 0 0 0 0 1672779 1735352 1431333 1283756 1498513 1438666 Met-His 532091 444791 377803 352100 358886 328640 596667 435409 387973 322848 305421 244377 692584 578815 391879 337657 356142 240965 609309 448103 359785 286838 300108 246928 693512 455875 189121 404737 204945 411624 641659 538548 160803 415802 159415 468820 657111 444347 172832 189797 208000 240305 381155 432716 525269 359408 188502 187243 439220 176192 319545 189729 348841 146058 475390 232306 298861 0 0 0 0 0 0 435576 442113 426523 397414 415380 401620 Methyl 2-diazoacetamidohexonate 2174986 1696133 2375685 2610987 2173704 2195246 2134332 1911250 2524586 2740434 2313471 2619640 2365548 2557528 2531573 1998641 2311695 3311774 1964494 1668320 2428562 2547195 2182642 2594848 2143996 1748289 1905966 2258887 1930738 1633116 2254303 1997337 1826935 1909865 2042618 2088422 2175831 1742850 2043485 2000316 1507846 2340418 2383011 2322261 1913221 3138349 2151980 1748417 2127733 1898584 2774542 1734716 2110449 2052788 2359547 1766386 2595048 0 0 0 0 0 0 2662202 2199367 2365638 2209566 2114320 1988426 Methylcysteine 1390523 1148917 1043531 705452 769820 787497 1176760 1202711 818176 863390 798140 701038 1480557 1046729 990161 487279 897797 810257 1497211 1372194 1094824 832541 788734 599974 1166888 1217511 617550 1356169 0 995413 1826161 1520300 701665 1368323 655546 1034343 1930864 1586755 732931 705762 0 623709 1113686 1348549 1249571 1030458 0 0 1154792 711348 661095 0 627985 0 1056849 582888 822179 0 0 0 0 0 0 1004673 877068 978698 1095965 910209 937785 Met-Met-Met 943494 834682 1061424 779069 952564 807372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1920551 3295881 2492308 1813216 637484 829915 1866546 1070694 1187187 745538 1561205 740352 2029114 966199 1206632 0 0 0 0 0 0 0 0 0 0 0 0 Met-Met-Pro-Ser 2389719 3095642 2284049 2173745 2156880 2022828 2888999 2444824 2688944 2379268 2085261 1796243 2894205 2453367 2591813 2016100 2596094 1449890 2697759 2094921 2630935 2093738 2107387 2361160 2521001 2200747 1084298 1548215 1218887 2198572 1694304 1356372 686320 1192362 1318630 2185958 1213013 1377654 641172 733359 1355298 1605900 2337760 3412056 2446382 2627323 1216747 1182602 2702014 1384518 2295417 1530636 2252180 1423956 2703945 1092642 1999118 0 0 0 0 0 0 2655470 2944301 2212976 2195087 2589956 2394127 Met-Phe-Gly 1427994 1103417 1260082 1257687 1279333 1323313 1053033 953048 1082039 1128389 1230406 1203493 998353 1067989 1140370 1037883 1104961 1739489 893892 968782 1129137 1194511 1107015 1474186 852565 1437591 1613147 1189529 1448788 628296 1291917 1016534 1659395 1261447 1176039 907786 1093820 1593106 2213228 2154645 1113963 1210845 1298341 992221 1250265 1345186 1504479 1626512 1200491 1447851 1238548 1302810 1092719 1439713 1486323 1288900 1138138 0 0 0 0 0 0 1135267 1417561 1211819 905059 1447535 1383329 Met-Thr-Thr-Thr 2841245 2526033 1992791 2347177 1974952 1996832 4143282 3340906 2170181 1640386 1977867 1381378 5016876 3295817 2226028 2056862 1716143 1562067 4649453 3229482 2188178 2171481 1900749 1649449 4956531 3610474 1278138 2560748 761971 2391882 5172300 3678381 1181080 2358361 1120039 2760474 5553397 3351564 1017969 1498707 1271952 1517729 1621893 3848968 2404318 1815356 929008 1254451 1823012 1250569 2193750 826870 1560823 904406 1787344 1023684 1133097 0 0 0 0 0 0 2759830 2649661 2547708 2268243 2592528 3037740 Met-Thr-Tyr 1483599 1337374 942637 1211733 909676 846395 2282214 2059620 1287006 1210058 977001 901541 2346101 1921417 1247691 1070536 981437 658028 2719786 1702073 1370385 1301405 1069301 673615 3259702 2151141 687686 1419200 564684 1414467 3597757 2545902 1114417 1695353 780522 1570559 3646786 3007988 810240 822070 438660 867483 1165361 2519767 1578188 779642 654153 0 1187567 576736 1025365 603217 811113 0 1477753 0 669791 0 0 0 0 0 0 1659224 1753777 1586389 1591172 1342819 1493217 Met-Val_1 5326881 6217288 5803948 6034896 5791885 6052245 5303972 5711610 6111246 5973456 6258254 6303341 4289147 5095303 6473115 6716813 6622505 6415865 4772717 4401657 5934673 6627959 6166043 6732108 5379101 5069762 6995041 5931598 6592638 5042976 4923592 5501294 5775890 6304533 6219959 5688140 4537552 5068628 6478574 6582090 6276404 6073180 5548526 4583861 5695748 5514618 6770133 5834835 5365661 6358052 6879043 6177991 6143620 6135555 5086801 6304531 6425857 0 0 0 0 0 0 6044155 6340069 5877642 5857012 5332548 5585211 Myxalamid B 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56821 0 0 0 72769 0 88832 79641 82643 0 584721 206567 395025 245442 223601 340270 536328 390387 380854 245059 178306 157148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116011 104886 147788 135557 131729 148123 Myxochelin B 2183257 2462805 3529903 2303848 2336882 2603230 3010701 2620929 3290031 3921697 2782510 2418491 3033236 2325677 3813556 3399204 2743346 2766687 3417167 2718684 2732058 2630362 3122920 3067385 3025467 3309025 3617892 2865708 2126069 2246611 2280396 3251504 3438761 2649359 2320178 2622851 3495381 2466441 2851215 3132037 2283692 1998694 2400156 2172232 2634606 3752867 2318429 3004291 2359343 2484259 3735777 2167830 3095082 2557273 2592888 1933959 2901499 0 0 0 0 0 0 2761676 2798280 3163882 2516560 2451399 3469281 N-(3-Oxododecanoyl)homoserine lactone 1142071 939515 774643 672364 685183 642205 1254501 1027729 666901 644456 614391 664941 1411477 923199 656437 490585 576340 612230 1509580 963094 724676 684906 516948 450622 1491881 1234554 1265307 1107310 668002 788836 1876604 1277408 2028546 1364691 1078393 1242439 1640765 1241815 2211877 1790576 1098234 1125604 714943 1538839 1053014 570901 643048 427570 560714 540351 562612 399436 525539 442660 676964 575977 393122 0 0 0 0 0 0 907845 1125044 1043807 1131224 1151594 1108995 N-(3-Oxooctanoyl)homoserine lactone 1735994 1879256 1689025 1373748 1620180 1309247 1479856 1750669 1420937 1592707 1392262 1307610 1754365 1605548 1456944 1549289 1400496 1332492 1438417 1255795 1416310 1407992 1160492 1223248 1544984 1776188 1272780 1933085 1483423 1355839 2184126 1870398 1295414 1937185 1247030 1659523 1656460 1668369 1762267 1648005 1659103 1332333 1978343 1515253 1458528 1494014 1320612 1232570 1757998 1147626 1373630 1249714 1313812 1231619 1812028 1131332 1285975 0 0 0 0 0 0 1432415 1781768 1610418 1453734 1397759 1418778 N-(4-hydroxybenzoyl)-L-glutamate_1 716760 876972 572925 768064 623750 674187 651354 868875 612635 758794 641976 665999 602915 630974 658053 628313 688034 609756 651836 565131 647740 726759 673779 667597 697472 697609 657729 653254 684512 664455 648215 665461 663904 734610 624884 730826 591167 607721 607030 586085 624728 620897 644616 816393 654991 815662 661243 614823 562826 686375 896801 691150 722783 619882 623367 733558 693522 0 0 0 0 0 0 840099 624672 673906 629646 803540 621349 N-(4-hydroxybenzoyl)-L-glutamate 285270 229993 306770 254477 324613 249380 224831 200125 287637 302609 282231 306984 201499 291706 276651 291958 261789 334398 265404 238757 271913 233482 299684 407685 227489 197936 273252 254582 282663 259077 184125 219188 219195 257656 211672 232618 251435 196022 203169 265464 226528 189406 217926 235947 236554 282790 262692 285109 242569 234507 350968 280691 270983 238986 222684 286138 320244 0 0 0 0 0 0 332886 348150 339592 314657 357838 351025 N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine-O-phosphate 151823 152980 259688 214069 231656 281645 142673 155525 295902 232450 276750 358575 0 145750 296125 275355 229809 340251 0 0 213143 203823 183890 303614 0 0 237213 152392 251880 194628 0 0 219532 201542 289076 169037 0 0 320663 260820 269086 251943 312097 247113 204667 427727 398921 416701 445077 352614 406804 419120 340541 391992 353076 411421 553453 0 0 0 0 0 0 147659 167824 299770 162397 186643 227957 N(alpha)-Benzyloxycarbonyl-L-leucine 488601 401444 725190 569112 591730 682459 326288 504748 547322 479253 554255 606138 352298 385223 432357 446952 415294 548331 381386 423351 469566 556246 415790 755276 347359 494756 849942 504532 635841 662497 530395 513399 764856 686612 584679 645021 525378 514611 901239 805644 743927 693981 471397 397960 363538 474352 451527 389194 378184 498049 409335 555802 496676 424729 469211 490319 515319 0 0 0 0 0 0 411763 543632 500424 562924 504759 648891 N-(omega)-Hydroxyarginine 166693 166127 218621 186994 213971 190368 0 0 180859 203376 172519 175947 0 0 140025 222236 281107 215877 0 0 0 0 175191 197377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224896 406891 273242 224495 192611 213489 246090 176880 212542 218197 279599 189592 230416 208838 226985 0 0 0 0 0 0 56327 109545 81597 53491 44110 61312 N2-Succinyl-L-arginine 7252657 7593244 12200000 12800000 12700000 12500000 1553534 2551269 11500000 8141563 9304351 11600000 1444406 1592571 7985120 1334939 1461885 1310509 1553708 1441928 1108397 1221566 1361860 2298439 1501868 1912512 1141724 1321216 994913 1404536 1582901 1453834 1064184 1281162 873653 1305891 1470962 1400632 1122638 1058712 1101215 1030000 1555838 1883964 1472638 1292232 1116298 1060537 1781648 1098210 1216825 1118974 1210292 1023993 2077150 1381998 1420258 0 0 0 0 0 0 1078832 1221022 1513329 1412488 1304033 1326359 N2-Succinyl-L-ornithine_1 803117 1077296 37600000 38100000 38200000 35800000 376829 354500 66700000 52900000 64700000 66200000 371546 271196 12300000 5160375 3802188 4583292 309913 242744 2052183 3734659 1176579 788379 291147 317504 634546 686831 512848 806523 814493 745100 1306853 1652060 362256 412742 952845 1132433 1445509 2169776 702730 596862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11700000 11000000 11100000 10800000 13000000 11300000 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate_1 2631173 3182809 2346836 2415988 2602538 2743510 2513227 3263406 1996592 2255851 2198946 3821993 2589107 2650670 2246757 2199778 2436150 2845734 2986895 2612129 2263575 2376172 2852625 2909855 2108751 2498381 2695555 2354617 3505560 2285123 2066593 2084197 2233957 2026686 2964522 1943921 1791831 2200145 2421930 2294209 2546049 2364500 3099870 2702956 2847299 2269219 4066166 3652315 3078523 2908279 3215512 3797376 3695140 3005392 2679697 3548739 3111372 0 0 0 0 0 0 2991571 2888680 2714421 2788617 2648829 2599955 N5-formyl-N5-hydroxy-L-ornithine 5950803 5181066 5234969 5746044 5544047 5855584 5447618 5705367 5366558 6075152 6178345 6292418 5674185 5717234 5714175 6128845 6243607 6536948 5113542 5488740 6205288 6421993 5843995 6378947 5294395 5704062 6235930 5458244 6443661 5223184 5090196 4806480 5807005 6114709 5454105 5486118 5671061 5004995 6044145 5547096 5743590 5595802 5629907 5896911 6637904 6080895 5836367 5740060 5454234 6089462 6605728 5537892 6137145 5894757 4645592 5735796 6593953 0 0 0 0 0 0 5722971 5522694 5229606 5323074 5404690 5876496 N-acetyl-(L)-arginine 2565761 2445867 2073157 2104682 1940249 1792025 2364415 2429123 1967031 1672423 1305054 1822682 1711410 2017652 2582191 1575123 1465129 2059618 2453187 1706687 1953585 2083174 2553313 2035606 2040017 2037277 1570827 2042173 1709070 2678294 2112193 2024717 1644450 1880608 1588772 1754253 1847034 1640542 1839918 1873264 1543362 1546287 1630174 2124926 1936532 2015922 1344846 1553523 1791745 1638018 1614831 1179056 1368008 1411696 2154243 1747826 1383305 0 0 0 0 0 0 2095320 1799638 2268554 1962832 1849323 1801034 N-Acetyl-D-glucosaminate 3067156 3218395 2499725 2574022 2303444 2465436 3848294 4100225 2491764 2755926 2445409 2339752 4642618 4500121 2431547 2465849 2605229 2030892 4480627 4005558 3186677 2971626 2868244 2385108 4792156 4712889 2856995 3207906 3044038 3292898 5926003 4532200 3293176 3360894 2939975 4515057 5417619 4767810 3174933 3318631 3114547 3225598 2514430 3312208 2834508 2150989 1824342 1959905 2223879 1866366 2314329 1832687 2394827 2036076 2709811 1977468 2182129 0 0 0 0 0 0 3505032 3265948 3326997 3802534 3465373 3495552 N-Acetyl-L-histidine 3176677 3179631 3092190 3210190 2960187 2592094 3147051 3251505 2438816 2765540 2760844 2356174 3697933 3083990 2553819 2563763 2652458 2466024 3427070 3038242 2494627 2400942 2884042 2534763 3460933 4346731 2892864 2885735 2765584 3290375 3183081 3372368 2852760 2976002 2950930 3437672 3206664 3028161 3212742 3059095 3340790 2903345 3412394 3582377 3189634 2613848 3044797 2961700 2993050 3524047 2540570 3105226 2631937 2723031 3126646 2824579 2348519 0 0 52228 0 0 0 3000588 3083251 3003254 3034904 2889256 2826168 N-Acetyl-L-phenylalanine 1994877 2158368 2143960 1557908 1674445 1748367 1989651 2051530 2165972 1948885 2013479 1871465 2004241 2140362 2020181 1821143 2141552 1872812 1625300 1559374 1893200 2257432 1680497 2049873 2187101 1892138 1918013 1751570 1662460 1792706 1934881 2332459 1615896 1888844 1549136 2126198 2205682 2244889 1829289 1722234 1724746 1778649 1527480 1645324 1964271 1911492 1930999 1710025 2012322 1848943 2113847 1977048 2151370 1623666 1968409 1697314 1937301 0 0 0 0 0 0 1722847 1840334 1673923 1724819 2197441 1647378 N-Amidino-L-glutamate 1042549 1000968 777011 905450 560023 595862 960641 980651 718426 829470 593251 582202 1131683 1052428 867527 767293 925745 678663 929073 816136 653844 757090 871547 698839 1006185 866245 517591 622076 555801 647960 903874 894123 500200 696154 463035 620961 830945 806605 438066 583645 488522 630931 727325 1084802 1004213 711472 563959 566276 774480 748896 709796 559224 646769 659906 713449 753750 605796 0 0 0 0 0 0 919486 732025 775456 734082 670504 766018 N-arachidonoyl glutamine 1044271 1286002 1195152 1235030 1190967 1199507 2201239 2272543 1359061 1387075 1382234 1521149 2190228 2559940 1439123 1515778 1232672 1351321 2035050 1847731 3241167 2531235 1352344 1479283 2014894 2074743 2009169 2466851 2213528 2069744 1723129 1358340 1645194 1843182 2251535 2337360 1072951 1142725 1262610 1250929 2303753 2146886 863328 1222271 1014433 1412816 929530 840253 999665 950397 1420342 1001119 1079020 950799 881430 989282 1353998 0 0 0 0 0 0 1611652 1786441 1656104 1594812 1786164 1549606 Ne,Ne dimethyllysine 831201 736036 855463 754860 820950 759115 841046 752543 706557 762038 731830 831798 860053 783775 850596 860750 747152 786029 790041 816471 769977 756874 763832 809246 891090 756658 865341 815449 845473 724530 886962 934945 781715 815335 720891 753146 854623 760504 835817 835849 824171 721373 793838 971055 864662 819092 796850 804702 812868 763663 718161 788001 867706 706367 791424 826255 843284 0 0 0 0 0 0 832200 830643 852469 869413 851589 734393 Neuromedin B (1-3) 1973635 2167036 1989980 1877670 1910298 2081125 2551210 1974379 2420175 1851482 1770843 2158120 2361331 2292970 1648257 1798322 1995542 1744822 2019772 2615739 1816525 1981212 2095122 1915480 2107445 2055654 1840878 1917943 1892972 1832423 2140134 2114730 2411696 1774297 2226086 1792357 2172348 2470233 2268544 1804799 1646775 2021111 1913723 2214266 2288032 2149133 1639674 1917795 2016983 2199259 2062299 2158781 2155640 1991790 2307705 1767665 2081091 0 0 0 0 0 0 2034150 1840602 2195301 1820794 1976245 2163008 neuromedin N 1473943 1511074 1829805 1493343 1653517 1630276 1544722 1688395 1402389 1289743 1198221 1241351 1184329 1229516 1607606 1284917 1374244 1110151 1053332 1093265 904204 1299347 1525776 866484 830395 1245548 684204 1203379 713680 1028977 522275 609074 344930 692950 461776 912199 353593 325188 350703 447047 486348 559200 1813670 2341984 1856444 1593544 943868 848467 1541357 854865 1610220 1169299 1012008 1141766 1844026 833487 1185498 0 0 0 0 0 0 1150317 927185 1360451 1102773 1296652 1258815 N-Glycolyl-D-glucosamine 0 0 0 0 0 0 0 44013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539697 690731 689483 833432 731853 699936 N-Hydroxy-2-acetamidofluorene 1842537 2095185 2003575 2091644 2110645 1841247 1977753 1774028 2248059 1984610 1808065 2286063 2145445 1865664 2387958 1935580 2287367 2648280 2131127 1689776 2166409 2037340 2214496 2884130 2123385 2000945 2316342 1889378 1953040 1607881 2230361 1914245 1917519 2026114 2347377 1971828 1768606 3201248 2290040 1944479 2049038 1700712 2004957 1821024 2115765 2269309 1788575 1674694 1682100 2856623 2178544 1897160 1900989 2249657 2001066 1606735 2086636 0 0 0 0 0 0 2033766 1865289 2195861 1847612 1946768 2473175 nitecapone 466693 509962 472704 459182 440766 482054 608170 476183 429295 493830 489648 452184 521772 476952 488043 652205 435604 495878 467026 460015 502964 534659 541595 479082 477907 557339 446565 451465 468756 412097 417573 508423 530050 455125 495793 423847 505407 466795 408301 587309 504804 501739 467250 448143 404503 485302 495718 490697 466727 522419 458683 440480 435938 409031 546869 543354 497246 0 0 0 0 0 0 549769 592760 503305 452081 405765 556999 N-oleoyl isoleucine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83219 92048 62015 0 0 0 169935 110703 109614 129209 77875 0 1494691 573701 782325 516856 322415 293333 1811914 1308123 1006166 689026 361577 267982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271576 302814 366885 311679 338734 311481 N-stearoyl GABA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72488 0 0 0 0 0 139332 85019 78727 74820 0 0 1019655 323297 353712 265226 202717 195251 1149725 830940 527949 404027 229146 199835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192695 243487 200483 198750 203497 195261 N-Undecanoylglycine 245312 815309 191198 325745 685476 235573 0 0 0 0 183498 2933225 0 123535 481607 0 0 2382168 152816 0 0 0 0 0 137053 188748 0 878025 0 0 0 193797 0 0 208604 879012 1711078 0 798533 245225 650821 0 2589449 439184 266476 271062 622496 0 925079 0 419986 215193 0 0 0 1106036 0 0 0 0 0 0 0 769676 674825 775007 572604 627350 667746 nva-FMDP 1551174 1539080 1588567 1543191 1474796 1473717 1393750 1270231 1510782 1654066 1534564 1746882 1396288 1497382 1434469 1414980 1587905 1599370 1450681 1468637 1365479 1502522 1340831 1852486 1571438 1458210 1631548 1391099 1340283 1495689 1439082 1605439 1536845 1602026 1346554 1929358 1428434 1406452 1378986 1660334 1487932 1377838 1650369 1431408 1262913 1388729 1336319 1204384 1187542 1535181 1523652 1607312 1370558 1201232 1515335 1318209 1543986 0 0 0 0 0 0 1370310 1392487 1561053 1623190 1372287 1715166 O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate_1 2168151 3165357 3076357 2719088 2344980 2292896 2022674 2399525 2753914 2148611 2523220 2092007 1874262 2252474 2836802 2294719 2306368 2669631 1833556 2267256 2907549 2121651 2642623 2661657 1857831 2120870 2414132 2907021 2571935 3398546 1890762 2178653 2508896 2892963 2178407 3432115 1726359 2267926 2266168 2533718 2509894 2557083 2483732 2097350 2253632 2625385 2487117 2586493 3135471 2726528 2377314 2449838 2358452 2458198 3993074 3210023 2400001 0 0 0 0 0 0 2779997 2861920 2887984 2625629 2809131 2989982 O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate 854487 882287 933580 962499 913621 999547 777424 793943 536935 674079 721372 826621 784166 692950 587829 609326 512776 702480 750045 902999 715440 803679 794327 897474 906216 1095354 891109 823157 1022057 766866 531357 654446 581241 798655 753085 927352 608913 476861 739270 709653 957779 764146 1178547 1108378 876429 1053925 1377355 1227332 1363811 999466 943803 979195 1155316 1482477 1152099 1195836 1029333 0 0 0 0 0 0 1440739 1407031 1349965 1549239 1405334 1496639 O-Acetylneuraminic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492070 792909 884532 821273 901680 1003280 O-Oxalylhomoserine 0 0 0 0 0 0 0 0 0 0 0 0 69905 77663 0 0 0 0 110523 0 0 0 0 0 62965 0 0 0 0 0 0 0 0 0 0 0 94740 0 70083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 854664 982989 787049 753799 873078 842319 O-Propanoylcarnitine 24300000 18600000 25100000 16300000 21600000 16700000 16800000 18500000 14300000 15300000 13200000 16000000 18900000 16900000 14900000 12700000 19100000 16300000 15900000 21500000 14700000 23000000 20100000 19800000 23400000 17000000 14900000 22100000 15700000 17300000 37100000 16700000 26300000 15600000 21700000 20100000 37200000 29700000 24500000 22500000 13400000 25300000 20100000 14700000 18300000 18500000 17300000 16300000 16400000 16100000 15400000 22000000 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1201421 1184369 1469902 1597764 1300964 1342052 765230 1022236 1264575 1632949 1728800 1986082 1057206 726628 1221711 1975557 1469043 2041970 616967 703067 698500 631383 840151 831220 0 358314 400761 343912 474448 556281 0 0 0 0 557022 446774 1339119 984051 2211289 1653206 2589701 1240803 1069671 1439403 1603874 1113249 1973371 1509051 1226056 1258311 1662825 0 0 0 0 0 0 1217655 1008531 1160299 912559 938881 907875 Phe-Ala-Cys 417794 379637 486719 561789 504190 443687 428330 417378 628559 469668 547714 663149 366088 412542 480509 455389 474489 542841 371413 375428 418424 534296 550716 436003 509274 423071 548031 417350 494342 546657 405006 420620 441238 376949 356341 327101 314895 351835 481872 461058 438702 495575 492607 496261 471662 571729 548406 503498 521734 490534 540615 479078 531705 454402 526665 547282 608603 0 0 0 0 0 0 429773 502409 502482 457907 543521 507757 Phe-Arg_2 5622775 1741853 5269745 5359482 5786487 5105708 5718550 5054701 5151697 5199367 6025117 5747132 5078737 5415226 6170336 5239376 5327154 5558283 5817269 5121729 5856856 5688494 5522316 5338606 5490184 6404125 5557345 5502205 5312675 5533560 5228286 5446275 5181649 5095954 5071932 5672830 5740952 5151135 4799622 5332212 5658845 5351004 5443027 5996242 5560914 5353305 6197746 5668577 6257538 5531934 5554768 5573997 6001181 5607450 5816070 5640363 5096732 0 0 0 0 0 0 5255316 5614295 5528875 5992736 6276377 5434018 Phe-Asn-Gly 2841298 3059888 3098130 2923905 2456960 2521251 2880378 3463718 2895043 2927040 2178999 2653135 2839781 3075822 3027460 2720583 2679993 2624831 3338435 2987601 3011935 3199335 2512375 3271439 3948856 2793195 3237487 2877783 2333493 2450099 3992126 4109242 3742635 4375097 3068588 2660183 3479354 3575379 3058232 3959922 3212091 3529744 3560895 2649411 2717883 2761312 2761038 2290283 3071419 2814578 2986840 2513715 2450447 2536924 2639004 2283749 2548617 0 0 0 0 0 0 3259248 3231877 3170789 3395470 2989823 2998502 Phe-Gly 1213882 1232168 1952935 1582828 1233188 1522331 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3163578 2553804 3086665 2802810 2941874 3166575 3062598 3081753 3167322 2413652 2726539 3186048 3097294 3107372 3158397 2335495 2367765 2570770 2888438 2997543 3216959 1875432 2209623 1704293 1523194 2240609 1982117 893004 1017215 674880 835389 1389611 1704577 615670 562843 453380 697145 1262491 1356334 2774544 2531007 2673491 3107827 2773776 3037829 2941447 2822030 2903305 2747015 2949037 2986046 2682876 2507866 3115257 0 0 0 0 0 0 2218115 2301412 2260310 2341067 2186450 2108760 Phosphonoacetaldehyde 1896182 1558220 1731023 1774266 1533093 1741733 441999 438655 725895 563179 436059 545555 0 0 230070 217916 150755 174971 0 0 0 0 178007 157678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1538224 1709019 1718602 1610628 1852957 1868769 1831822 1651417 1701223 1793018 1690434 1794381 1545139 1675403 1906923 0 0 0 0 0 0 459865 394440 377168 379251 398553 374372 PI(34:3) 1405998 997452 1296234 1608486 1663649 1648986 1087968 1270366 2138755 2392978 1912163 2456903 1218380 1402281 2088807 2367742 1859577 2362942 2253209 2379696 2843179 3099197 1901349 2290818 4831583 4587434 5734629 4724956 2922930 2085627 8786087 9140091 11300000 9273754 6222075 6038985 9873011 10400000 11100000 11500000 8925431 8639761 1177363 976005 980142 2447987 1037022 925009 1138430 916409 2543758 982286 1838944 987168 1174523 1058224 2785524 0 0 0 0 0 0 3597472 4408779 4072578 3767861 4334730 4319673 PIPES 1073920 1160207 1186350 1061278 952412 1122281 1028373 991681 970846 1184937 1036987 833056 1016491 1141344 1093942 1472484 1346407 1225447 994641 1082637 1086983 909751 1298774 994817 1033411 1279419 1174612 1373627 1288625 1144050 1055266 1249875 1059551 1293116 1157541 1237692 861412 1157544 1023755 1149196 1233436 974739 1167525 952276 1155346 1150117 1103568 995755 1240897 1243506 957388 1173395 1164054 1099834 1338881 1323466 1149471 0 0 0 0 0 0 930373 948540 898390 1109913 1232778 1150398 Pro-Pro-His 2804180 2725962 2970838 2499702 3608038 3309108 2860190 2349537 2919020 2581779 2920319 3254047 2345402 2876287 3000448 3273574 3313049 3031032 2741638 2813011 3088355 2990142 2995484 3625382 2127845 2562239 3058418 2790754 2935510 2946007 2424077 2866196 3365054 2591879 2388586 2632866 2515441 2578178 2937378 2567784 2768408 2952322 2724242 2878992 2474465 3272369 3128085 2917530 2553843 2832841 3789505 2459933 3594118 2821121 2497644 2737306 3905238 0 0 0 0 0 0 3699015 2672043 2953474 3188774 2698062 2988490 Pro-Trp-Val-Val 1391142 1320478 1166835 1226658 1660134 1041782 1613046 1509435 1368010 1371547 1275636 1125432 1621739 1269012 1765850 1283105 1355774 1115767 1513403 1185114 1770578 1561182 1218841 1273932 1408041 1445599 657190 1289520 612126 1212569 1490766 1444136 654181 1348658 645105 1342221 1560748 1522547 852974 789360 706526 696059 1030576 1490806 1346035 1589938 496058 580939 1196050 722054 1374751 599033 1149190 515355 1114587 609020 990260 0 0 0 0 0 0 1179424 1306013 1138271 1427544 1175846 1406048 Pro-Tyr 21400000 22700000 19700000 26600000 20800000 25500000 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87700000 92900000 91000000 96800000 79000000 66800000 S-(2,4-Dinitrophenyl)glutathione 413678 371088 299592 302803 239127 356379 505370 361834 319445 344512 293258 284146 373952 415309 287893 331055 279024 289482 325106 406117 326257 329317 307329 265150 324642 374556 394942 321954 392133 242013 362572 336461 287692 306401 283056 175371 240959 307042 224157 245695 244291 225976 434664 449551 351731 284652 472081 332695 390513 368717 332256 386359 346615 318168 249885 252080 336270 0 0 0 0 0 0 0 0 0 0 0 0 S-(Hydroxymethyl)glutathione 104348 93270 106371 98001 71837 85914 120593 122684 84804 106556 79364 113819 125530 97593 99503 95002 101565 72261 112955 57846 102103 79156 98691 69611 125955 109097 0 87878 53046 0 81629 81897 0 65879 0 71454 81216 78809 0 0 0 0 114935 155364 92710 96624 0 0 72761 0 79051 0 126459 0 82065 0 109706 0 0 0 0 0 0 115422 150450 110883 149293 137729 153576 S-9-methylthiononylhydroximoyl-L-cysteine 814393 786027 651306 669956 591775 567680 1092217 885330 468369 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4444263 7812253 8521998 8406335 6194681 3634866 4534855 6464416 8178712 7076891 4446114 9678674 6985402 2289383 3124301 3475108 2373361 5098182 4264112 1799881 1779858 3437912 2184519 4249744 4043167 2913509 2574311 2523005 4389948 3491398 2947495 3545087 3021879 4825162 3248151 3665676 2805051 2453333 2662469 5206209 0 0 0 0 0 0 4994713 4878561 4863850 4679040 4591847 4444307 S-benzyl-D-cysteine 2063522 1720993 1926526 2205520 2160787 2304484 2304960 2187928 2450248 2714374 2362997 2562751 2511823 2071876 2545143 2357060 2550396 2457692 2082348 1822672 2610642 3136377 2414156 2326173 2174397 2006394 1766617 2037892 1884151 1679249 1895054 1954792 1968405 1828761 2024260 1766029 1947295 1962550 2171926 1839017 2045355 1914491 1934436 1786563 2153874 2602440 1875792 2030624 1653837 1890455 2506581 1716850 2192564 1931513 1553722 2178010 2107579 0 0 0 0 0 0 2677343 2092064 2154084 1881071 1958997 2252329 S-Decyl GSH 2228845 2429162 2225718 2392855 2471161 2513032 2424520 2694228 2501577 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Mass KEGGid Lmid InchiKEY HMDBID Betaine 10.59352461 117.0790037 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 5-Aminopentanoate 14.90574597 117.0790247 C00431 LMFA01100040 JJMDCOVWQOJGCB-UHFFFAOYSA-N HMDB03355 N,N-Dimethylglycine 13.18117652 103.0633737 C01026 0 FFDGPVCHZBVARC-UHFFFAOYSA-N HMDB00092 Leu-Thr 12.0656747 232.1423362 0 0 0 0 Harzianopyridone 4.080877688 298.1527249 C10150 0 FPYAYFJAGDIMEX-HQZHTGGTSA-N 0 4-Aminobutanoate 14.91704483 103.063362 C00334 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N HMDB00112 N-Acetyl-L-leucine 4.941476087 173.1051863 C02710 0 WXNXCEHXYPACJF-ZETCQYMHSA-N HMDB11756 L-Lysine 1,6-lactam 14.4008192 128.0949977 C02837 0 BOWUOGIPSRVRSJ-YFKPBYRVSA-N 0 Heliamine 5.239207515 210.1368965 C09460 0 CEIXWJHURKEBMQ-UHFFFAOYSA-N 0 [FA (18:1)] 9Z-octadecenamide 3.788032453 281.2720408 0 LMFA08010004 FATBGEAMYMYZAF-KTKRTIGZSA-N HMDB02117 N2-Acetyl-L-lysine 14.28762327 188.1163145 C12989 0 VEYYWZRYIYDQJM-ZETCQYMHSA-N HMDB00446 PE(40:2) 3.62066761 799.6085581 0 0 AWMPXEWRQPAWIZ-JGIACTMPSA-N 0 Retronecine 7.507098575 172.1211019 C06177 0 HJSJELVDQOXCHO-HTQZYQBOSA-N 0 FA (9:1) nonenal 3.986286865 157.1466578 0 LMFA06000041 BSAIUMLZVGUGKX-BQYQJAHWSA-N 0 bacimethrin 7.698145972 155.0693086 0 0 ZPNHGSNYBLXGOL-UHFFFAOYSA-N 0 Sinapyl alcohol 4.249331185 227.1157243 C02325 0 LZFOPEXOUVTGJS-ONEGZZNKSA-N HMDB13070 Eugenol methyl ether 4.168811268 178.0993553 C10454 0 ZYEMGPIYFIJGTP-UHFFFAOYSA-N 0 Creatine 14.13588798 131.0695246 C00300 0 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB00064 Piperidine 10.56133989 85.08914552 C01746 0 NQRYJNQNLNOLGT-UHFFFAOYSA-N 0 Nicotinamide 6.754398888 122.0480112 C00153 0 DFPAKSUCGFBDDF-UHFFFAOYSA-N HMDB01406 3-Hydroxykynurenamine 6.959169013 180.0898537 C05636 0 ODOPEICAGBYCFH-UHFFFAOYSA-N 0 Tyrosinamide 6.26082255 180.0898903 0 0 0 HMDB13319 N3-hydroxyethylcytosine 16.36596313 155.0695618 0 0 0 0 beta-Alanyl-N(pi)-methyl-L-histidine 14.2796866 257.1488315 C01262 0 MYYIAHXIVFADCU-QMMMGPOBSA-N HMDB00194 5-Oxo-D-proline 9.231239212 129.0426369 C02237 0 ODHCTXKNWHHXJC-GSVOUGTGSA-N HMDB00805 D-Histidine 15.97678409 155.0695663 C06419 0 HNDVDQJCIGZPNO-RXMQYKEDSA-N 0 PC(36:2) 3.618413378 785.5924203 0 LMGP01040060 RXVOSONMLRHQRN-UNGCUCNDSA-N 0 Val-Pro 6.725565735 214.1317517 0 0 AWJGUZSYVIVZGP-YUMQZZPRSA-N 0 Heliotridine 13.36623613 155.094787 C10321 0 HJSJELVDQOXCHO-JGVFFNPUSA-N 0 5-Hydroxykynurenamine 13.18182961 180.0900446 C05638 0 JANBBPTXDKFOQR-UHFFFAOYSA-N HMDB04076 Ile-Val 5.394487795 230.1629102 0 0 BCXBIONYYJCSDF-CIUDSAMLSA-N 0 1-Pyrroline-2-carboxylate 15.46911931 113.0477117 C03564 0 RHTAIKJZSXNELN-UHFFFAOYSA-N HMDB06875 Lys-His_1 15.6703629 283.1644725 0 0 0 0 3-Amino-2-piperidone_1 15.23377094 114.0793443 0 0 YCCMTCQQDULIFE-UHFFFAOYSA-N HMDB00323 (-)-Jasmonic acid 4.184871772 210.126051 C08491 LMFA02020001 ZNJFBWYDHIGLCU-HWKXXFMVSA-N 0 Fagomine 12.78464953 147.0895669 C10144 0 YZNNBIPIQWYLDM-HSUXUTPPSA-N 0 Tremetone 3.65106856 202.0995593 C08992 0 UVYUUQGGBNKRFU-CYBMUJFWSA-N 0 Gamma-Aminobutyryl-lysine 21.02512207 231.1579794 0 0 WMVVVGNDWIBFGO-UHFFFAOYSA-N HMDB01959 Cerulenin 3.79430283 223.1208185 C12058 0 GVEZIHKRYBHEFX-NQQPLRFYSA-N 0 L-Glutamate methylester 10.48529495 161.0687792 C05016 0 SEWIYICDCVPBEW-BYPYZUCNSA-N 0 Slaframine 5.294658472 240.1474109 C06185 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 0 Allysine 8.561351658 145.0738102 C01475 0 GFXYTQPNNXGICT-UHFFFAOYSA-N HMDB01263 PE(38:2) 3.620424642 771.5766531 0 0 WYDGEVICLIVPEG-JMMITYAOSA-N 0 N-Decanoylglycine 3.824432162 229.1676274 0 0 0 HMDB13267 FA (13:2) tridecadienoic acid 3.959702583 227.1883662 0 LMFA01030244 PTYZGNZCLHAQEB-BNFZFUHLSA-N 0 D-Tyrosine 10.9335998 198.1005977 C06420 0 OUYCCCASQSFEME-MRVPVSSYSA-N 0 Diisononyl phthalate 3.585253755 418.3082172 C15221 0 HBGGXOJOCNVPFY-UHFFFAOYSA-N 0 Stylisterol B 3.548999528 446.3396109 C14158 0 SYIBODKBOJFRIS-AZEALQJHSA-N 0 3-Amino-3-(4-hydroxyphenyl)propanoate 7.147182855 198.1005403 C04368 0 JYPHNHPXFNEZBR-UHFFFAOYSA-N HMDB03831 L-proline amide 12.81080613 114.0794333 0 0 0 0 PC(34:2) 3.623710105 757.5610589 0 LMGP01020033 PXPSGTINXJQLBR-VQJSHJPSSA-N 0 N-(11Z,14Z-eicosadienoyl)-ethanolamine 3.71786489 351.3140011 0 LMFA08040002 MWQCBVWCBTUPDQ-HZJYTTRNSA-N 0 L-Hypoglycin 13.29654111 141.0790635 C08287 0 OOJZCXFXPZGUBJ-WDSKDSINSA-N 0 CPPU 3.747872738 247.0516861 0 0 GPXLRLUVLMHHIK-UHFFFAOYSA-N 0 5-Aminolevulinate 13.9095183 131.0584303 C00430 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N HMDB01149 6-Amino-2-oxohexanoate 16.49714199 145.0739923 C03239 0 GWENQMVPLJAMAE-UHFFFAOYSA-N HMDB12151 D-Arginine 15.52717205 174.1117576 C00792 0 ODKSFYDXXFIFQN-SCSAIBSYSA-N HMDB03416 3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate 13.78147676 183.0533706 C04773 0 VJZTVPVXKYQRJZ-UHFFFAOYSA-N 0 D-Glutamine 12.00171079 146.0692327 C00819 0 ZDXPYRJPNDTMRX-GSVOUGTGSA-N HMDB03423 PE(38:1) 3.629565615 773.5915149 0 0 VDNXNFMAFDYQSI-JHWHEROUSA-N 0 theanine 15.26818028 174.1005469 0 0 0 0 N-Ethylmaleimide 8.783452632 125.0477188 C02441 0 HDFGOPSGAURCEO-UHFFFAOYSA-N 0 Pro-Pro 12.45259484 212.1161927 0 0 RWCOTTLHDJWHRS-UHFFFAOYSA-N HMDB11180 L-Carnitine 12.59811012 161.1052581 C00487 0 PHIQHXFUZVPYII-UHFFFAOYSA-O HMDB00062 5,6-Dihydrothymine 14.22276501 128.0586259 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079 5-Methylcytosine 9.129206597 125.0589733 C02376 0 LRSASMSXMSNRBT-UHFFFAOYSA-N HMDB02894 Val-Pro-Arg_1 11.64461901 185.1165966 0 0 0 0 Brunfelsamidine 16.63977366 109.0639294 C10133 0 XVEVWOAHSYZRQE-UHFFFAOYSA-N 0 3-Methylcrotonylglycine 14.13799931 157.0742351 0 0 PFWQSHXPNKRLIV-UHFFFAOYSA-N HMDB00459 Ile-His 12.8069164 268.1535461 0 0 0 0 FA hydroxy(4:0) N-(3S-hydroxy-butanoyl)-homoserine lactone 4.590767963 187.0846035 C11842 LMFA08030005 FIXDIFPJOFIIEC-ZBHICJROSA-N 0 Orotate(Fragment) 11.42550265 112.0273119 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 Imidazole-4-acetate 11.17304198 126.042944 C02835 0 PRJKNHOMHKJCEJ-UHFFFAOYSA-N HMDB02024 Cyclo(L-Phe-L-Pro) 8.78357098 244.1214321 C11847 0 QZBUWPVZSXDWSB-RYUDHWBXSA-N 0 3-Amino-2-piperidone 11.29135619 114.0793396 0 0 YCCMTCQQDULIFE-UHFFFAOYSA-N HMDB00323 Arecaidine 14.37620605 141.0789989 C10128 0 DNJFTXKSFAMXQF-UHFFFAOYSA-N 0 6-diazo-5-oxonorleucine 15.26615777 171.0645095 0 0 YCWQAMGASJSUIP-UHFFFAOYSA-N 0 Methylimidazoleacetic acid 12.43777913 157.0851448 C05828 0 ZHCKPJGJQOPTLB-UHFFFAOYSA-N HMDB02820 FA (10:2) Decadienoic acid 3.775945533 185.1416227 0 LMFA01030101 YKHVVNDSWHSBPA-JPDBVBESSA-N 0 PC(34:1) 3.632250865 759.5758856 0 0 0 0 4-(Trimethylammonio)but-2-enoate 10.87733268 143.0947243 C04114 0 GUYHPGUANSLONG-SNAWJCMRSA-N 0 Pralidoxime 8.981288785 136.06352 C07400 0 JBKPUQTUERUYQE-UHFFFAOYSA-O 0 2-Phenylacetamide 4.598522322 135.0682431 C02505 0 LSBDFXRDZJMBSC-UHFFFAOYSA-N HMDB10715 N-Phenylacetamide 5.466206317 135.0682994 C07565 0 FZERHIULMFGESH-UHFFFAOYSA-N HMDB01250 Glu-Ala-Pro 14.06931264 315.1426498 0 0 0 0 2,3-Dimethylmaleate 14.89571952 144.0421881 C00922 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N 0 N-Acetylputrescine 21.93550455 130.1107065 C02714 0 KLZGKIDSEJWEDW-UHFFFAOYSA-N HMDB02064 Ala-Pro_1 10.06596052 186.1005577 0 0 WPWUFUBLGADILS-WDSKDSINSA-N 0 D-Glucosamine 14.74878261 179.0795038 C00329 0 MSWZFWKMSRAUBD-IVMDWMLBSA-N HMDB01514 N-Methyltyramine 8.118928183 168.126389 C02442 0 AXVZFRBSCNEKPQ-UHFFFAOYSA-N HMDB03633 N-Benzylformamide 7.381455878 135.0684653 C15561 0 IIBOGKHTXBPGEI-UHFFFAOYSA-N 0 7-Methyladenine 8.123289575 149.0699885 C02241 0 HCGHYQLFMPXSDU-UHFFFAOYSA-N HMDB11614 Triacetate 13.47247774 144.0423035 C01757 0 MTLYRGWHJZKDFQ-VOERYJCWSA-N 0 Lactose 15.91137475 364.0978214 C00243 0 GUBGYTABKSRVRQ-XLOQQCSPSA-N HMDB00186 3,7,11,15-Tetramethyl-6,10,14-hexadecatrien-1-ol 3.739098612 309.3033349 0 LMFA05000210 ZKWFMIAGZQACFE-NWLVNBMCSA-N 0 N-Amidino-L-aspartate 15.12217887 175.0594265 C03139 0 VVHOUVWJCQOYGG-REOHCLBHSA-N HMDB03157 3-Methoxytyramine 9.010515763 184.121283 C05587 0 DIVQKHQLANKJQO-UHFFFAOYSA-N HMDB00022 Guanidinoacetate 15.43439608 117.0538534 C00581 0 BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB00128 Pyridoxine 7.673197795 169.0739698 C00314 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB00239 p-Benzenediol 13.45819088 110.0368258 C00530 0 QIGBRXMKCJKVMJ-UHFFFAOYSA-N HMDB02434 Leu-Lys-Pro 10.90605515 356.242037 0 0 0 0 PS(36:0) 3.318242018 791.5665174 0 0 TZCPCKNHXULUIY-RGULYWFUSA-N 0 4-amino-4-deoxy-L-arabinose 15.27648432 149.069018 0 0 OEVMNXDFKAZCIM-KLVWXMOXSA-O 0 3-Carboxy-4-methoxy-N-methyl-2-pyridone 11.52500725 183.0533488 C04447 0 RYHGOZKWYMCMKG-UHFFFAOYSA-N 0 p-nitroso-N,N-dimethylaniline 8.661104752 150.0793366 0 0 CMEWLCATCRTSGF-UHFFFAOYSA-N 0 FA oxo(19:0) 3.676745782 312.2661705 0 LMFA01060128 PEBIXVCZWGYSTN-UHFFFAOYSA-N 0 2,3-Dihydroxyindole 13.16903474 166.0743347 C02775 0 PGNRLPTYNKQQDY-UHFFFAOYSA-N 0 Homogentisate 8.927425875 185.0689721 C00544 0 IGMNYECMUMZDDF-UHFFFAOYSA-N HMDB00130 Phenylethylmalonamide 8.16700309 223.132149 C07499 0 JFZHPFOXAAIUMB-UHFFFAOYSA-N 0 Prolylhydroxyproline 12.34857997 228.1110374 0 0 ONPXCLZMBSJLSP-CSMHCCOUSA-N HMDB06695 5-Hydroxypyrazinamide 8.4211018 139.0382132 0 0 XENWQEOTDAQROM-UHFFFAOYSA-N HMDB01978 3-Ketosphingosine 3.548003587 297.2666313 C06121 LMSP01010002 VWTPJNGTEYZXFV-ZWKQNVPVSA-N 0 FA (14:2) tetradecadienal 3.86727934 208.1827393 0 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N 0 Leu-Ser 8.038824863 218.126525 0 0 0 0 Leu-Pro-Pro 5.715816172 325.19995 0 0 0 0 delta-Guanidinovaleric acid 14.5275714 159.1008899 C13688 0 UKUBCVAQGIZRHL-UHFFFAOYSA-N 0 Ile-Lys_1 13.94967229 259.1894817 0 0 0 0 O-Butanoylcarnitine 8.021703563 231.1471162 C02862 LMFA07070003 QWYFHHGCZUCMBN-UHFFFAOYSA-N HMDB02013 L-prolinylglycine 8.802679982 174.100488 0 0 0 0 Deoxymannojirimycin 16.60188525 163.0849263 C10141 0 LXBIFEVIBLOUGU-KVTDHHQDSA-N 0 D-Galactosamine 18.67448115 201.0615333 C02262 0 MSWZFWKMSRAUBD-GASJEMHNSA-N 0 p-Lactophenetide 3.889520898 209.1052359 C14262 0 GHZNWXGYWUBLLI-UHFFFAOYSA-N 0 3,4-Dihydroxymandelaldehyde 7.85672275 185.0689315 C05577 0 YUGMCLJIWGEKCK-UHFFFAOYSA-N HMDB06242 Casein K 11.99089507 130.0743229 C01483 0 FJMAXCRRCJSCIE-UHFFFAOYSA-N 0 Succinyl proline 12.86376879 215.0794656 C11711 0 NEBOPDYAXPDYHQ-LURJTMIESA-N 0 4-Trimethylammoniobutanoate 12.58962189 145.1103627 C01181 0 JHPNVNIEXXLNTR-UHFFFAOYSA-O HMDB01161 Leu-Pro-Ser 12.864808 315.1797376 0 0 0 0 Dehydrophytosphingosine 3.540689055 315.2774257 0 LMSP01030002 CQKNELOTFUSOTP-HMTIOLNVSA-N 0 Ile-Lys-Thr-Ala 19.21949293 431.2741898 0 0 0 0 Adenosine 8.463135533 267.0963451 C00212 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB00050 (-)-Camphor 3.861114312 152.1201365 C00809 0 DSSYKIVIOFKYAU-UHFFFAOYSA-N 0 Methacholine 12.53776921 159.1259566 C07471 0 NZWOPGCLSHLLPA-UHFFFAOYSA-N 0 Val-Arg_1 10.50505771 273.1801046 0 0 0 0 Deoxycytidine 9.867415438 227.0904989 C00881 0 CKTSBUTUHBMZGZ-SHYZEUOFSA-N HMDB00014 [FA amino(14:0)] 2-amino-tetradecanoic acid 3.866828638 243.2198501 0 LMFA01100007 BVXKPGXJOLWHFI-UHFFFAOYSA-N 0 Ricinine 10.49468073 181.0852892 C01526 0 PETSAYFQSGAEQY-UHFFFAOYSA-N 0 6-methyltetrahydropterin 21.49325112 181.0959461 0 0 HWOZEJJVUCALGB-UHFFFAOYSA-N HMDB02249 Cumene 3.857420012 120.0938221 C14396 0 RWGFKTVRMDUZSP-UHFFFAOYSA-N 0 N-Formimino-L-glutamate 14.08657813 174.0642104 C00439 0 NRXIKWMTVXPVEF-BYPYZUCNSA-N HMDB00854 Dihydroclavaminic acid_1 11.76667791 200.0797996 C06659 0 BONQGFBLZGPXMG-PIYBLCFFSA-N 0 (S)-AMPA 12.94696938 186.0641391 C13672 0 UUDAMDVQRQNNHZ-YFKPBYRVSA-N 0 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 11.63608194 191.0795363 0 0 0 0 N-Acetyl-D-glucosamine 11.29250613 221.0900155 C00140 0 OVRNDRQMDRJTHS-RTRLPJTCSA-N HMDB00215 tetrahomocitrate 15.07484412 265.1162574 0 0 0 0 gamma-glutamyl-L-alaninol 13.8077862 204.1114869 0 0 0 0 L-Carnitinamide 20.41659612 160.121075 C02290 0 KWIXGIMKELMNGH-ZCFIWIBFSA-O 0 N(alpha)-gamma-L-Glutamylhistamine 10.94861596 240.1222436 C04138 0 BGNAGOFSEBNIJN-QMMMGPOBSA-N 0 1,2-Dehydrosalsolinol 9.462481628 177.0790786 0 0 DWHSGRLKLUGKOU-UHFFFAOYSA-N HMDB12490 indole-3-glycol 7.905506073 177.0789413 0 0 XNJDZRGYWQBBMZ-UHFFFAOYSA-N 0 N5-(L-1-Carboxyethyl)-L-ornithine 14.59328122 204.1116129 C04210 0 DEGCDQUOHKYOQM-WDSKDSINSA-N 0 formyl-isoglutamine 11.36499087 174.0641494 C16674 0 WLTXUKAQFBTJKS-UHFFFAOYSA-N 0 L-Indospicine 23.12397172 173.116458 C08288 0 SILQDLDAWPQMEL-YFKPBYRVSA-N 0 2-Aminobenzimidazole 7.416425222 133.063978 C10901 0 JWYUFVNJZUSCSM-UHFFFAOYSA-N 0 Choline 21.4985845 103.099761 C00114 0 OEYIOHPDSNJKLS-UHFFFAOYSA-N HMDB00097 1(2H)-Isoquinolinone 6.784112122 145.0527571 C06324 0 VDBNYAPERZTOOF-UHFFFAOYSA-N 0 meso-2,6-Diaminoheptanedioate 23.0810752 190.0953516 C00680 0 GMKMEZVLHJARHF-SYDPRGILSA-N 0 3-Aminopropane-1,2-diol 22.9100798 91.06334125 C06057 0 KQIGMPWTAHJUMN-VKHMYHEASA-N 0 N6-Methyl-L-lysine 22.4092113 160.1210947 C02728 0 PQNASZJZHFPQLE-LURJTMIESA-N HMDB02038 8-Hydroxypurine_1 21.49050637 138.0542557 0 0 GIKQOZJNGHZXSN-UHFFFAOYSA-N HMDB12182 N6,N6,N6-Trimethyl-L-lysine 21.60971735 188.1525985 C03793 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N HMDB01325 gamma-glutamyl-S-t-propenylcysteine 8.009574852 290.0937749 0 0 0 0 (+)-Adlumine 9.0076597 383.1373678 C09324 0 SZDGAZFTAUFFQH-OALUTQOASA-N 0 (Ac)2-L-Lys-D-Ala 8.82290208 301.1636961 C02487 0 GREPICCJTJBJKO-KCJUWKMLSA-N 0 (R)-Lactate 15.89233697 90.03196355 C00256 LMFA01050002 JVTAAEKCZFNVCJ-UWTATZPHSA-N HMDB01311 (S)-Reticuline 4.103746667 346.1895835 C02105 0 BHLYRWXGMIUIHG-HNNXBMFYSA-N HMDB03601 [GL (18:0/20:4)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-O-alpha-D-glucuronyl-sn-glycerol 3.482600955 816.5385942 0 LMGL05010002 KVVKZHYWJIKDEI-ZEPDRRQFSA-N 0 [PC(20:4)] decadienoyl-decadienoyl-sn-glycero-1-phosphocholine 7.782713827 579.2940193 0 LMGP01010405 RQTFODRPPYQJDW-CBTUXRNDSA-N 0 [PC(20:5)] 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine 5.448450903 563.2978169 C04230 LMGP01050050 PDIGSOAOQOXRDU-WJPZTBRDSA-N HMDB10397 [PC(6:2)] 1-hexyl-sn-glycero-3-phosphocholine 4.36139747 341.1958109 0 LMGP01060021 LLDGXUKSPUPSLV-UHFFFAOYSA-N 0 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone 3.914077175 249.1363142 C15032 0 MARDRZQLSPCWMG-UHFFFAOYSA-N 0 1-5-diazabicyclononane 15.59379048 126.1157277 0 0 0 0 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol 8.668856905 373.2114496 C14960 0 KIBKUPGGOWPDIJ-WEGHJKGXSA-N 0 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate 14.54163847 305.0515046 C04691 0 PJWIPEXIFFQAQZ-PUFIMZNGSA-N 0 2-Methylaminoadenosine 16.02794344 318.106004 C03218 0 UZWXAPMSNDKDNK-KQYNXXCUSA-N 0 3,6,8-Trimethylallantoin_1 13.62192327 200.0910798 C16362 0 SUPBSHBVIKDGQN-UHFFFAOYSA-N 0 3,6,8-Trimethylallantoin 16.62087155 217.1175729 C16362 0 SUPBSHBVIKDGQN-UHFFFAOYSA-N 0 3-Amino-6H-dibenzo[b,d]pyran-6-one 8.44915126 228.0901596 C14952 0 YQQVBNFLJJKBGW-UHFFFAOYSA-N 0 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one 3.68201565 364.1800051 C14957 0 CLXNUVCBDCPVIW-DROYVCBLSA-N 0 3-Butynoate 15.88760775 84.02100561 C06144 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N 0 3-Methyldioxyindole 10.27235303 163.0633507 C05834 0 XCHBYBKNFIOSBB-UHFFFAOYSA-N HMDB04186 3-Methylglutarylcarnitine 15.20859466 289.1532443 0 0 HFCPFJNSBPQJDP-UHFFFAOYSA-N HMDB00552 3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid 4.45651102 656.4492259 0 LMFA13030004 LCKJKDMAMQKASH-GHXRWXCRSA-N 0 4-(2-Aminophenyl)-2,4-dioxobutanoate 9.272855382 207.0531922 C01252 0 CAOVWYZQMPNAFJ-UHFFFAOYSA-N HMDB00978 4,8-Dimethyl-1,3E,7-nonatriene 3.868169482 150.1408303 0 LMFA11000037 LUKZREJJLWEWQM-YRNVUSSQSA-N 0 4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan 8.330891842 375.1796913 0 0 0 0 5-Nitro-2-(3-phenylpropylamino)benzoic acid 7.414106407 317.1378793 C13705 0 WBSMIPAMAXNXFS-UHFFFAOYSA-N 0 5'-Phosphoribosylglycinamide 16.0982433 286.0565857 C03838 0 OBQMLSFOUZUIOB-QNKHKLGJSA-N HMDB02022 6,7-Dimethyl-8-(1-D-ribityl)lumazine 13.51430952 326.1229993 C04332 0 SXDXRJZUAJBNFL-XKSSXDPKSA-N HMDB03826 6-Hydroxyindolelactate 8.57861102 221.0688502 C05657 0 QVXYTCLWWRPFPW-UHFFFAOYSA-N 0 6-Keto-decanoylcarnitine 4.534670018 329.2210643 0 0 0 HMDB13202 8-Epiiridodial glucoside 11.00950983 347.1952117 C11656 LMPR0102070025 UKWQRDBDDIGHEQ-XLOWEYQUSA-N 0 8-Hydroxypurine 17.56748923 138.0541442 0 0 GIKQOZJNGHZXSN-UHFFFAOYSA-N HMDB12182 8-Oxodeoxycoformycin_1 12.35278308 266.1012653 C02957 0 PNAAOYLIDNSLKV-NBEYISGCSA-N 0 9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one 3.678634147 352.1796341 C15400 0 VRTQRHLAZBBCKG-RBZZARIASA-N 0 9-mercaptodethiobiotin_1 5.486233842 246.1037376 0 0 ZARFDBYKHCOTRH-SFYZADRCSA-N 0 Abscisate 4.678306173 264.1366936 C06082 0 JLIDBLDQVAYHNE-YKALOCIXSA-N 0 Acetylleucyl-leucyl-norleucinal 3.600664328 383.2783371 C11306 0 FMYKJLXRRQTBOR-BZSNNMDCSA-N 0 Ala-Ala-Ala 15.09487961 231.1218725 0 0 0 0 Ala-Ala-Ala-Ala 12.80615438 302.1591065 0 0 0 0 Ala-Ala-Ala-Gly 22.36012802 288.1433771 0 0 0 0 Ala-Ala-Arg 13.83891207 316.1856112 0 0 0 0 Ala-Ala-Asn-Gly 15.42772639 331.149468 0 0 0 0 Ala-Ala-Asn-Ser 16.62244214 361.1594014 0 0 0 0 Ala-Ala-Cys-Pro 15.54824879 360.1460376 0 0 0 0 Ala-Ala-Pro_2 10.50587407 257.1374974 0 0 0 0 Ala-Ala-Pro_3 15.96615026 279.1194184 0 0 0 0 Ala-Ala-Pro_4 16.72611973 257.1374417 0 0 0 0 Ala-Ala-Pro_5 17.65680777 257.1374864 0 0 0 0 Ala-Ala-Pro-Arg 11.53109491 413.2383569 0 0 0 0 Ala-Ala-Pro-Pro_1 13.27499452 354.1897252 0 0 0 0 Ala-Ala-Ser 16.71703167 247.1170271 0 0 0 0 Ala-Ala-Ser-Ser 17.49552713 334.1487734 0 0 0 0 Ala-Asn-Asn-Pro 14.19263029 414.1859171 0 0 0 0 Ala-Asn-Gln-Ser 16.75354353 418.1812189 0 0 0 0 Ala-Asn-Gly-Ser 16.24959208 347.1440189 0 0 0 0 Ala-Asn-Pro 16.62030181 300.1434664 0 0 0 0 Ala-Asp-Asp-Gln 15.51857231 447.1589206 0 0 0 0 Ala-Gln-Gln-Ser 16.82888327 432.1969051 0 0 0 0 Ala-Glu-Ala-Ile 10.98188298 402.2112841 0 0 0 0 Ala-Glu-Asn-Glu 15.59493205 461.1747167 0 0 0 0 Ala-Glu-Asp-Glu 18.36928047 462.1604952 0 0 0 0 Ala-Glu-Gly-Ile 10.21834096 388.1958447 0 0 0 0 Ala-Glu-Ile-Met 9.097130237 462.2141304 0 0 0 0 Ala-Glu-Ile-Ser 12.32174512 418.2061559 0 0 0 0 Ala-Glu-Ile-Thr 12.80953005 432.2219256 0 0 0 0 Ala-Glu-Ile-Tyr 7.450969738 494.2376445 0 0 0 0 Ala-Glu-Ile-Val 7.401470593 430.2438319 0 0 0 0 Ala-Gly-Pro-Arg 22.80667433 199.6116236 0 0 0 0 Ala-Gly-Pro-Pro 11.83946072 340.17469 0 0 0 0 Ala-Gly-Tyr 9.62388952 309.1325716 0 0 0 0 Ala-Ile-Ile-Ser 10.10350411 402.2484449 0 0 0 0 Ala-Ile-Ile-Thr 7.498512565 416.2634278 0 0 0 0 Ala-Leu-Asp-His 14.12817511 454.2175715 0 0 0 0 Ala-Leu-Asp-Pro 8.66229561 414.2107028 0 0 0 0 Ala-Leu-Gln-Pro 7.39348254 427.2441721 0 0 0 0 Ala-Leu-His-His 11.08635972 476.2482573 0 0 0 0 Ala-Leu-Leu-Thr 7.860016652 416.263271 0 0 0 0 Ala-Leu-Met-Gln 12.8945146 461.2307258 0 0 0 0 Ala-Leu-Met-Gly 13.28559448 390.1934907 0 0 0 0 Ala-Leu-Met-Thr 7.811534118 434.2202882 0 0 0 0 Ala-Leu-Phe-Asp 11.15213207 464.2270898 0 0 0 0 Ala-Leu-Phe-Thr 7.826131255 450.2483583 0 0 0 0 Ala-Leu-Ser-Ser 13.75516434 376.1956898 0 0 0 0 Ala-Leu-Ser-Tyr 11.29336722 452.2283825 0 0 0 0 Ala-Leu-Thr-Pro 10.32472384 400.2320959 0 0 0 0 Ala-Leu-Thr-Ser 12.91463338 390.2110369 0 0 0 0 Ala-Leu-Thr-Thr 11.77655613 404.227395 0 0 0 0 Ala-Leu-Thr-Tyr 9.434417487 466.2428831 0 0 0 0 Ala-Leu-Trp-Ala 9.079585233 476.2743236 0 0 0 0 Ala-Leu-Trp-Asp 8.508273823 503.2365315 0 0 0 0 Ala-Lys-Asn-Gly 12.71382949 388.2070254 0 0 0 0 Ala-Lys-Gln-Pro 11.4149287 442.254269 0 0 0 0 Ala-Lys-Gln-Ser 11.90212744 432.2343762 0 0 0 0 Ala-Lys-Gly-Gly 11.7789778 331.1856245 0 0 0 0 Ala-Lys-Gly-Pro 13.93456488 371.2167376 0 0 0 0 Ala-Lys-Met-Met 17.05694462 479.2229156 0 0 0 0 Ala-Lys-Ser-His 13.3458772 441.2346951 0 0 0 0 Ala-Lys-Thr-Ala 21.0801103 389.2270708 0 0 0 0 Ala-Lys-Thr-Asp 14.59879586 433.21706 0 0 0 0 Ala-Lys-Thr-Thr 20.69315897 419.2379333 0 0 0 0 Ala-Met-Gly-Pro 13.90710158 374.1629552 0 0 0 0 Ala-Met-Pro-Pro 14.91563306 436.1747276 0 0 0 0 Ala-Phe-Ala-Asn 14.72217751 421.1959697 0 0 0 0 Ala-Phe-Val-Asn 8.857484132 449.2265028 0 0 0 0 Ala-Phe-Val-Asp 13.93762919 450.2118247 0 0 0 0 Ala-Ser 22.28946243 176.0794477 0 0 0 0 Ala-Thr-Ala-Gly 16.04180554 318.153738 0 0 0 0 Ala-Thr-Asn-Asn 17.23134098 418.1812959 0 0 0 0 Ala-Thr-Gly-Ser 18.69306788 334.1487891 0 0 0 0 Ala-Thr-Trp-Arg 10.79508506 532.2750705 0 0 0 0 Ala-Trp-Ala-Gly 11.63093569 403.1854496 0 0 0 0 Ala-Trp-Ser-Ser 9.435894353 471.1740271 0 0 0 0 Ala-Val-Ser-Arg 18.24090003 215.6247608 0 0 0 0 Ala-Val-Val-Ser 12.00539972 374.2158891 0 0 0 0 alpha,beta-Dihydroxyethyl-TPP 15.7221155 484.0574487 C13378 0 LXZUEFPJZTWGEL-UHFFFAOYSA-N 0 AMP 13.00725511 347.0628727 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 Arg-Asn-Gln-His 16.05280216 575.2537567 0 0 0 0 Arg-Cys-Ser-His 18.25625 501.2108038 0 0 0 0 Arg-Glu-Glu-Leu 15.54848181 567.2634754 0 0 0 0 Arg-Gly-Ser-Tyr 11.33758518 481.2273735 0 0 0 0 Arg-His-His-His 17.72557085 607.270693 0 0 0 0 Arg-Leu-Asn-Pro 11.39461204 520.2737084 0 0 0 0 Arg-Leu-Gln-Pro 21.51418713 256.1536646 0 0 0 0 Arg-Leu-His-His 15.0515623 583.2954037 0 0 0 0 Arg-Leu-Ser-Tyr 10.72620216 537.2913208 0 0 0 0 Arg-Lys-Phe-Cys 11.93680383 552.2848139 0 0 0 0 Arg-Lys-Trp-Asp 11.41981643 603.3136403 0 0 0 0 Arg-Met-Met-Tyr 15.61769818 599.2544927 0 0 0 0 Arg-Met-Pro-His 13.9174444 539.2631467 0 0 0 0 Arg-OEt 21.6772589 202.1430261 C01404 0 AKGWUHIOEVNNPC-LURJTMIESA-N 0 Arg-Phe-His-His 11.92805254 595.2965043 0 0 0 0 Arg-Phe-Pro-His 13.3123887 555.2908345 0 0 0 0 Arg-Trp-Cys-Ser 10.96197458 550.2313018 0 0 0 0 Arg-Trp-Gln-Arg 23.10831115 644.3495514 0 0 0 0 Arg-Tyr-Tyr-Arg 13.31569491 656.3381206 0 0 0 0 Asn-Arg 15.92092861 288.153948 0 0 0 0 Asn-Asp-His 22.28871377 384.1398705 0 0 0 0 Asn-Asp-Pro 14.74636963 344.1336099 0 0 0 0 Asn-Gln-Pro-Ser 14.89314339 444.1971458 0 0 0 0 Asn-Glu-Asn-Ile 16.52604115 510.2058588 0 0 0 0 Asn-Leu-Pro-Ser 7.671648967 429.2218066 0 0 0 0 Asn-Lys-Gly-Gly 13.50792798 374.1913429 0 0 0 0 Asn-Phe-Trp-Cys 13.87821356 568.2113106 0 0 0 0 Asn-Pro 10.35460565 229.1057957 0 0 0 0 Asn-Ser-Tyr 14.51659327 399.1749506 0 0 0 0 Asn-Thr-Ser-Ser 15.02994 429.1482798 0 0 0 0 Asn-Trp-Pro-His 12.60365978 552.244006 0 0 0 0 Asp-Arg_1 15.84563901 289.138708 0 0 0 0 Aspartyl-L-proline 14.9821067 230.090308 0 0 UKGGPJNBONZZCM-WDSKDSINSA-N HMDB02335 Asp-Gln-Gln-Gln 15.49491966 517.2124811 0 0 0 0 Asp-Glu-Glu-Glu 19.52101838 520.1656932 0 0 0 0 Asp-Gly-Arg_1 15.89585568 346.1604284 0 0 0 0 Asp-Gly-Arg 16.57664845 346.1601469 0 0 0 0 Asp-Gly-Pro-Ser 17.53328182 396.1249728 0 0 0 0 Asp-Ile-Ile-Pro 7.434964858 456.2593389 0 0 0 0 Asp-Ile-Ile-Ser_1 11.0080988 446.2380821 0 0 0 0 Asp-Leu-Cys-Pro 8.75710082 446.1837841 0 0 0 0 Asp-Leu-Gly-Ser 17.15405998 390.1748698 0 0 0 0 Asp-Leu-His-His 11.08638462 520.2384646 0 0 0 0 Asp-Leu-Leu-Pro 9.266758705 456.2583831 0 0 0 0 Asp-Leu-Leu-Ser 8.374667178 446.2379112 0 0 0 0 Asp-Leu-Lys-Ser 14.87142339 461.2486823 0 0 0 0 Asp-Leu-Met-Thr 7.786097678 478.2098757 0 0 0 0 Asp-Leu-Phe-Pro 8.853297338 490.2417855 0 0 0 0 Asp-Leu-Ser-His 18.59062315 470.2115699 0 0 0 0 Asp-Leu-Ser-Tyr 9.023849315 496.2174708 0 0 0 0 Asp-Leu-Thr-Thr 12.48775375 448.2168502 0 0 0 0 Asp-Leu-Trp-Val 10.98200661 548.2963447 0 0 0 0 Asp-Lys-Asp-Pro 15.47393337 473.2111098 0 0 0 0 Asp-Lys-Met-Pro 10.83784386 489.225433 0 0 0 0 Asp-Pro-Ser 13.83538363 317.12206 0 0 0 0 Asp-Thr-Gln-Pro 14.90543391 459.1954169 0 0 0 0 Asp-Thr-Val-His 17.55275948 470.2115514 0 0 0 0 Asp-Trp-Gln-Pro 9.747836945 544.2271504 0 0 0 0 Asp-Val-Pro-His 14.56450773 466.2176494 0 0 0 0 Asp-Val-Pro-Ser 14.90425767 416.1905639 0 0 0 0 Asp-Val-Ser-His 17.60046075 456.1956368 0 0 0 0 Balofloxacin 8.287799133 389.1742493 C13906 0 MGQLHRYJBWGORO-LLVKDONJSA-N 0 Belladine 3.58676232 332.2100373 C08518 0 LTXRLUQBZWBCGH-UHFFFAOYSA-N 0 beta-Hederin 4.227563848 734.458472 C08955 0 IBAJNOZMACNWJD-HVUPOBLPSA-N 0 Bicozamycin 16.70843733 302.1113204 C11259 0 WOUDXEYYJPOSNE-CJYLUKGNSA-N 0 carbidopa_1 8.788778217 226.095389 0 0 TZFNLOMSOLWIDK-JTQLQIEISA-N 0 Casimiroedine 9.428636115 417.1895532 C10577 0 CSFQQZOIHVWGMN-BBAXEOEJSA-N 0 Cetraxate benzyl ester 8.594504402 395.208862 C03256 0 LPWHBGUXJFSETQ-XUTJKUGGSA-N 0 Choline phosphate 14.03178979 183.0660803 C00588 0 YHHSONZFOIEMCP-UHFFFAOYSA-O HMDB01565 Cis-zeatin-7-N-glucoside 15.04059207 381.1639949 0 0 HTDHRCLVWUEXIS-GIHYWFGSSA-N HMDB12201 Cocaine 3.889746152 320.1735808 C01416 0 ZPUCINDJVBIVPJ-LJISPDSOSA-N 0 Cys-Leu-Lys-Cys 16.38781663 465.207169 0 0 0 0 Cys-Leu-Met-Trp 11.14254665 551.2236262 0 0 0 0 Cys-Leu-Thr-Pro 7.896429013 432.204682 0 0 0 0 Cys-Leu-Thr-Thr 7.879448712 436.1990209 0 0 0 0 Cys-Met-Met-Pro 15.95252513 480.1532099 0 0 0 0 Cys-Pro-Pro 11.2999626 315.1252759 0 0 0 0 Cys-Trp-Gly-Pro 14.87024081 461.174216 0 0 0 0 d-biotin d-sulfoxide 9.275237652 260.0823457 0 0 KCSKCIQYNAOBNQ-YBSFLMRUSA-M 0 Deidaclin 11.10796129 288.1319148 C08329 0 HBCFZAXOSTUEHA-ZSOJELSESA-N 0 Destomysin 17.53061117 527.2330674 C01688 0 GRRNUXAQVGOGFE-UHFFFAOYSA-N 0 DG(34:1) 3.52704188 611.5483934 0 LMGL02010004 GSEVZLBSIOIEFK-AAOCECEDSA-N 0 DG(P-32:1) 3.510986318 550.4962062 C13864 LMGL02040001 JIVLVDABBQIAOL-RDUBIJJSSA-N 0 D-Glucose 13.45685259 197.0900804 C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 D-Urobilinogen 4.045636058 590.3088182 C05791 0 KSQFFJKKJAEKTB-UHFFFAOYSA-N HMDB04158 Erybraedin E 4.623206685 365.1617372 0 LMPK12070010 VAVHXRDWDOYXSV-UHFFFAOYSA-N 0 FA hydroxy(18:1) 3.645548155 294.2194148 0 LMFA01050309 AUBZNAUZNGCKAN-SDNWHVSQSA-N 0 FA hydroxy(9:0) hydroxy-nonanoic acid 5.86050613 191.1521902 0 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N 0 FA trihydroxy(18:1) 3.498522583 347.2674429 0 LMFA01050130 WWLVUQOGFYZQHT-JLHYYAGUSA-N 0 Febrifugine 8.066824623 301.1427112 C10677 0 FWVHWDSCPKXMDB-LSDHHAIUSA-N 0 FMLP 3.746465747 437.1983994 C11596 0 PRQROPMIIGLWRP-BZSNNMDCSA-N 0 Furfural 15.89069674 96.02111845 C14279 0 HYBBIBNJHNGZAN-UHFFFAOYSA-N 0 gamma-Glutamyl-beta-aminopropiononitrile_1 17.49851022 199.0958893 C06114 0 VQPVVWAFTIFKDD-LURJTMIESA-N 0 Gigantine 5.350848338 254.1634189 C09445 0 HRJQUAXWKYISJC-QMMMGPOBSA-N 0 Gln-Gln-Ser-His 17.5537916 498.2179772 0 0 0 0 Gln-Gly-Pro-Pro 8.660040557 397.1953544 0 0 0 0 Gln-Ile-Ile-Thr 7.63936669 473.2857108 0 0 0 0 Gln-Leu-Met-Met 15.23423437 521.2335415 0 0 0 0 Gln-Lys-Phe-Pro 11.74825694 518.2862704 0 0 0 0 Gln-Pro 16.62666847 243.1219587 0 0 0 0 Gln-Thr-Gln-Tyr 9.110681012 538.2374805 0 0 0 0 Glu-Ala-Thr 16.3554362 319.1370852 0 0 0 0 Glu-Arg 17.77808975 303.1541037 0 0 0 0 Glu-Arg-Gly 15.37100872 360.1760854 0 0 0 0 Glu-Arg-Ser 15.45921512 195.0932633 0 0 0 0 Glu-Gln-Pro-Arg_1 18.3633719 264.1329484 0 0 0 0 Glu-Gln-Pro-Arg 18.98910763 264.1330119 0 0 0 0 Glu-Glu-His-Lys 16.6840614 541.2489258 0 0 0 0 Glu-Glu-Ile-Ile 10.03943903 502.2644744 0 0 0 0 Glu-Glu-Ile-Phe 9.365312797 536.248378 0 0 0 0 Glu-Glu-Tyr 13.52911881 439.1595268 0 0 0 0 Glu-Gly-Ile 10.17129417 317.1583957 0 0 0 0 Glu-Gly-Val 10.85301077 303.1429845 0 0 0 0 Glu-His-Thr 16.12954314 385.1589933 0 0 0 0 Glu-Ile-Ile-Ile 16.25469716 508.2861812 0 0 0 0 Glu-Ile-Ile-Thr 10.7298902 474.2689357 0 0 0 0 Glu-Ile-Lys-Pro 10.84762464 485.2844936 0 0 0 0 Glu-Ile-Met-Thr 7.470909228 492.2259225 0 0 0 0 Glu-Ile-Pro-Ser 7.814231285 444.2223729 0 0 0 0 Glu-Ile-Pro-Tyr 7.876026917 520.253636 0 0 0 0 Glu-Ile-Thr-Thr 12.09754302 462.232677 0 0 0 0 Glu-Leu-Ser 10.50867584 347.1691482 0 0 0 0 Glu-Leu-Thr 8.820346663 378.2112421 0 0 0 0 Glu-Lys-Met-Pro 12.59086974 503.2416266 0 0 0 0 Glu-Lys-Thr-Thr 15.24345567 477.2438072 0 0 0 0 Glu-Lys-Val 13.08671817 374.2158296 0 0 0 0 Glu-Met 11.58329131 278.0936297 0 0 SXGAGTVDWKQYCX-BQBZGAKWSA-N 0 Glu-Met-Met-His 15.91785025 546.1917849 0 0 0 0 Glu-Met-Met-Pro 18.41956922 506.1866557 0 0 0 0 Glu-Met-Pro-Pro 7.907608697 472.1989847 0 0 0 0 Glu-Met-Ser 13.16599089 365.125473 0 0 0 0 Glu-Met-Thr 11.03325748 379.1412446 0 0 0 0 Glu-Phe-Pro 9.513848235 391.1740348 0 0 0 0 Glu-Pro-His-His 16.16374463 518.2230949 0 0 0 0 Glu-Pro-Ser 12.25605178 331.1378242 0 0 0 0 Glu-Pro-Thr 13.85229711 345.1529925 0 0 0 0 Glutathione 19.2105507 307.0838527 C00051 0 RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB00125 Glu-Thr-Gln-Pro 14.88891102 473.2122306 0 0 0 0 Glu-Thr-Thr 13.18350167 349.1490791 0 0 0 0 Glu-Trp 11.25334312 333.1325632 0 0 LLEUXCDZPQOJMY-AAEUAGOBSA-N 0 Glu-Tyr 13.83838869 310.1163601 0 0 0 0 Glu-Val-Ser-His 20.85407423 470.2113242 0 0 0 0 Gly-Arg 13.50275669 231.1331927 0 0 0 0 Gly-Gly-Arg 17.22646433 288.1547823 0 0 0 0 Gly-Pro-Arg 15.85760459 328.1859237 0 0 0 0 Gly-Pro-Pro 9.915838967 286.1644451 0 0 0 0 Guanidinoproclavaminic acid 11.84361643 244.1173692 C06657 0 MPNWPLYZGCKKFY-VDTYLAMSSA-N 0 His-Lys-Lys-Pro 19.7699186 508.3126981 0 0 0 0 homocapsaicin 3.540418025 319.2150574 0 0 JKIHLSTUOQHAFF-VQHVLOKHSA-N 0 Ile-Ala-Ala 14.22066815 273.1683712 0 0 0 0 Ile-Ala-Ile 5.171314087 315.2156757 0 0 0 0 Ile-Ala-Ser 13.26294795 289.1637476 0 0 0 0 Ile-Ala-Thr 12.99262221 303.179399 0 0 0 0 Ile-Arg-Pro 9.757603635 384.2493335 0 0 0 0 Ile-Arg-Val 9.370464853 386.2642313 0 0 0 0 Ile-Asp-Gly 9.8853592 303.1427897 0 0 0 0 Ile-Asp-Ser 12.12254104 333.1534133 0 0 0 0 Ile-Gly-Phe 13.7462749 335.1843626 0 0 0 0 Ile-Gly-Pro 16.62576868 285.1696106 0 0 0 0 Ile-Gly-Thr 13.98235716 289.1636645 0 0 0 0 Ile-His-Pro 7.806593588 182.6033394 0 0 0 0 Ile-His-Ser 13.21265638 355.1856822 0 0 0 0 Ile-Ile-Gly-Pro 5.367753593 398.2527229 0 0 0 0 Ile-Ile-Met-Met 12.92727223 506.2585776 0 0 0 0 Ile-Ile-Pro-Ser 8.180012325 428.2635265 0 0 0 0 Ile-Ile-Pro-Thr 7.51754871 442.2791971 0 0 0 0 Ile-Ile-Ser-Ser 9.001504923 418.2429586 0 0 0 0 Ile-Ile-Ser-Val 7.41804538 430.2789613 0 0 0 0 Ile-Leu-Met-Met 11.48600647 506.2585043 0 0 0 0 Ile-Leu-Ser 5.364484097 331.2105858 0 0 0 0 Ile-Leu-Thr-Pro 7.888171535 442.279133 0 0 0 0 Ile-Leu-Thr-Thr 7.991173573 446.2737058 0 0 0 0 Ile-Lys-Lys 19.79217635 387.2843426 0 0 0 0 Ile-Met-Thr-Pro 8.041445665 460.2348107 0 0 0 0 Ile-Phe-Pro 7.22320206 375.2155775 0 0 0 0 Ile-Pro-Ser 7.479334805 315.179272 0 0 0 0 Ile-Thr-Ser-Tyr 13.55332693 482.2372375 0 0 0 0 Ile-Val-Gly-Pro 5.087049733 384.2366736 0 0 0 0 Indolelactate 10.05209331 205.0739298 C02043 0 XGILAAMKEQUXLS-UHFFFAOYSA-N HMDB00671 Isofebrifugine 5.466218457 301.1425318 C10698 0 YLYLCQRQSRDSQR-ADTLFGHVSA-N 0 isopentenyladenine-7-N-glucoside 12.5410449 365.1697876 0 0 ORUWKZNXHJIZKV-HMXKMONRSA-N 0 Isoquinoline 8.635266667 129.0578771 C06323 0 AWJUIBRHMBBTKR-UHFFFAOYSA-N 0 Lactosamine 18.76121815 363.1139618 C00203 0 LAVNEPYDFKGEOD-JVCRWLNRSA-N HMDB06591 L-Albizziine 16.07346437 147.0644494 C08264 0 GZYFIMLSHBLMKF-REOHCLBHSA-N 0 L-beta-aspartyl-L-glutamicacid 23.49382302 284.062112 0 0 DBMVITQDGVMXEY-UHFFFAOYSA-N HMDB11164 L-beta-aspartyl-L-phenylalanine 12.43617893 280.1059836 0 0 KDGAYJIGGCDHPH-UHFFFAOYSA-N HMDB11167 Leu-Ala-Ala 11.87566665 273.16845 0 0 0 0 Leu-Gly-Ser 12.86016259 275.1480522 0 0 0 0 Leu-Met-Gly 5.298688213 319.1562385 0 0 0 0 Leu-Phe 5.146418238 278.1630049 0 0 0 0 Leu-Ser-Ser 16.26093465 305.159516 0 0 0 0 Leu-Val-Gly 10.76938053 287.1841367 0 0 0 0 Lithocholate3-O-glucuronide 4.424745898 552.3287501 0 0 GIQXKAXWRLHLDD-VOJQCDQYSA-N HMDB02513 L-Kynurenine 10.24786905 208.0848884 C00328 0 YGPSJZOEDVAXAB-QMMMGPOBSA-N HMDB00684 L-lysine-p-nitroanilide 16.64923274 133.0690331 0 0 VUUNELJIFNFWJC-UHFFFAOYSA-N 0 L-N2-(2-Carboxyethyl)arginine 22.20836403 246.132954 C06655 0 OHWCFZJEIHZWMN-UHFFFAOYSA-N 0 L-prolyl-L-glycine 11.83309651 172.0848746 0 0 RNKSNIBMTUYWSH-UHFFFAOYSA-N HMDB11178 L-Tyrosyl-L-arginine 16.96307177 337.1749529 C02993 0 JXNRXNCCROJZFB-RYUDHWBXSA-N HMDB05768 Lys-Ala-Ala 13.22321045 288.1799304 0 0 0 0 Lys-Ala-Asn 12.74713741 331.1855534 0 0 0 0 Lys-Ala-Pro 15.6775186 314.1952914 0 0 0 0 Lys-Arg 20.72342933 302.2065807 0 0 0 0 Lys-Asn-Gly 13.20956855 317.1702944 0 0 0 0 Lys-Gly-Gly 15.87909177 260.1484712 0 0 0 0 Lys-Gly-Gly-Gly 13.74223253 317.1701571 0 0 0 0 Lys-Gly-Ser 15.7854549 290.1588427 0 0 0 0 Lys-Gly-Tyr 14.27573927 366.1898237 0 0 0 0 Lys-Lys-Gly 21.7176283 331.2217351 0 0 0 0 Lys-Lys-Gly-Ser 15.34962548 418.253855 0 0 0 0 Lys-Lys-Phe_1 22.91088197 421.2686515 0 0 0 0 Lys-Lys-Phe 23.36595123 421.2687165 0 0 0 0 Lys-Lys-Ser_1 22.2910308 361.2322334 0 0 0 0 Lys-Lys-Val-Tyr 19.05286917 536.3325979 0 0 0 0 Lys-Met-Met-Thr 17.03608348 509.2337067 0 0 0 0 Lys-Phe-Cys 15.99121565 418.1641664 0 0 0 0 Lys-Pro-Arg 22.05606408 399.2593872 0 0 0 0 Lys-Pro-His_1 22.42859482 397.2437381 0 0 0 0 Lys-Pro-Pro 11.26042002 340.2110081 0 0 0 0 Lys-Pro-Ser 22.59836933 347.2166219 0 0 0 0 Lys-Ser_1 13.41845443 233.1373353 0 0 0 0 Lys-Ser-Ser-Tyr 13.9512472 483.2334376 0 0 0 0 Lys-Thr-Thr-Ser 14.76092928 435.2327135 0 0 0 0 Lys-Thr-Thr-Thr 13.7904798 449.2486608 0 0 0 0 Lys-Tyr_1 17.3402385 309.1688515 0 0 0 0 Mannitol 13.58743236 182.0785494 C00392 0 FBPFZTCFMRRESA-UHFFFAOYSA-N HMDB00765 me-iP 5.764421258 216.1370786 0 0 ARJBIAHZHYEFJG-UHFFFAOYSA-N 0 Melicopicine 3.814758748 346.1534343 C10722 0 URPVDDXMEZAEJY-UHFFFAOYSA-N 0 Mercaptoacetyl-Phe-Leu 3.898975118 352.1455687 C03292 0 FFURXGIJWDIUDN-KBPBESRZSA-N 0 Met-Arg 13.35026758 305.1521072 0 0 0 0 Met-His 22.64400767 303.1362259 0 0 0 0 Methyl 2-diazoacetamidohexonate 10.97593997 213.1112748 C01223 0 OZHCMJTXDLRZPF-ZETCQYMHSA-O 0 Methylcysteine 8.135872853 135.0354518 0 0 IDIDJDIHTAOVLG-VKHMYHEASA-N HMDB02108 Met-Met-Met 8.979216733 411.1323803 0 0 0 0 Met-Met-Pro-Ser 7.889214375 464.1762042 0 0 0 0 Met-Phe-Gly 11.1267172 353.1405756 0 0 0 0 Met-Thr-Thr-Thr 9.043249997 452.1932728 0 0 0 0 Met-Thr-Tyr 9.20894887 413.1610216 0 0 0 0 Met-Val_1 11.74136357 248.119161 0 0 0 0 Myxalamid B 3.45228046 401.293068 C12159 0 QQZJCNSHAVQKIC-DDKJXSSXSA-N 0 Myxochelin B 4.540010493 403.1748338 C12221 0 QTARRKFUMCSVOF-UHFFFAOYSA-N 0 N-(3-Oxododecanoyl)homoserine lactone 3.665303098 314.2203928 C11840 0 PHSRRHGYXQCRPU-UHFFFAOYSA-N 0 N-(3-Oxooctanoyl)homoserine lactone 8.162547185 258.1576232 C11841 LMFA08030004 FXCMGCFNLNFLSH-JTQLQIEISA-N 0 N-(4-hydroxybenzoyl)-L-glutamate_1 13.75851361 267.0741761 0 0 0 0 N-(4-hydroxybenzoyl)-L-glutamate 16.65879493 267.0743499 0 0 0 0 N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine-O-phosphate 3.594906862 427.2492802 0 LMFA08020002 PZPHIQQEQWCEGG-DOFZRALJSA-N 0 N(alpha)-Benzyloxycarbonyl-L-leucine 3.974979742 282.1580545 C04335 0 USPFMEKVPDBMCG-LBPRGKRZSA-N 0 N-(omega)-Hydroxyarginine 22.5586709 190.1068367 C05933 0 FQWRAVYMZULPNK-UHFFFAOYSA-N HMDB04224 N2-Succinyl-L-arginine 14.15701305 274.1279821 C03296 0 UMOXFSXIFQOWTD-LURJTMIESA-N 0 N2-Succinyl-L-ornithine_1 14.95966301 232.106014 C03415 0 VWXQFHJBQHTHMK-LURJTMIESA-N HMDB01199 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate_1 15.35730746 216.074547 0 0 IXTGTEFAVXEHRV-HRJJCQLASA-N 0 N5-formyl-N5-hydroxy-L-ornithine 11.34252924 176.0797669 0 0 0 0 N-acetyl-(L)-arginine 14.12910128 216.1222823 0 0 SNEIUMQYRCDYCH-LURJTMIESA-N HMDB04620 N-Acetyl-D-glucosaminate 13.74108768 237.084928 C01133 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N 0 N-Acetyl-L-histidine 13.81250284 197.0802806 C02997 0 KBOJOGQFRVVWBH-ZETCQYMHSA-N 0 N-Acetyl-L-phenylalanine 10.18757002 207.0897529 C03519 0 CBQJSKKFNMDLON-JTQLQIEISA-N HMDB00512 N-Amidino-L-glutamate 14.91868266 189.0750995 C03140 0 RHVVRMJOHATSPD-VKHMYHEASA-N 0 N-arachidonoyl glutamine 3.94763103 454.2797665 0 LMFA08020126 XNAYJICFDMIWEO-HUDVFFLJSA-N 0 Ne,Ne dimethyllysine 21.44114102 174.1369668 C05545 0 0 HMDB13287 Neuromedin B (1-3) 9.339870808 302.159418 0 0 0 HMDB13016 neuromedin N 4.05204692 617.3802458 0 0 0 HMDB13022 N-Glycolyl-D-glucosamine 18.2776902 237.0849383 C03146 0 KSWRTSFNOKOHBE-PNAXYBNRSA-N 0 N-Hydroxy-2-acetamidofluorene 7.924577958 239.0947172 C03954 0 SOKUIEGXJHVFDV-UHFFFAOYSA-N 0 nitecapone 13.51493771 265.0588747 D03241 0 UPMRZALMHVUCIN-UHFFFAOYSA-N 0 N-oleoyl isoleucine 3.424178207 395.3400331 0 LMFA08020113 TYWACVZIFBZIQZ-BSFUXZNJSA-N 0 N-stearoyl GABA 3.462818832 369.3241019 0 LMFA08020106 CCGXSETVBNBVKJ-UHFFFAOYSA-N 0 N-Undecanoylglycine 3.672336337 243.183168 0 0 0 HMDB13286 nva-FMDP 8.807244325 315.1430918 0 0 UIRYEXFXYYEJGD-MUNZNRDXSA-N 0 O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate_1 14.85913513 489.1701072 C04767 0 RUBKAAVMXLSLAZ-UVTYLADFSA-N 0 O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate 15.45811231 489.1697878 C04767 0 RUBKAAVMXLSLAZ-UVTYLADFSA-N 0 O-Acetylneuraminic acid 18.28213873 309.1060416 C03525 0 BJOZNDRNJJZHPZ-LUWBGTNYSA-N 0 O-Oxalylhomoserine 18.07120818 191.0431407 C08294 0 VKKDEHWBBKSWQQ-VKHMYHEASA-N 0 O-Propanoylcarnitine 11.92019049 234.1579404 C03017 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N HMDB00824 PC(32:0) 3.635390235 733.5600668 0 0 NRPOMZRRLOEOKX-KXQOOQHDSA-N 0 PC(9:0) 3.76897128 397.2222382 0 LMGP01050068 VKTRCGYRHHVHRW-MRXNPFEDSA-N 0 Peganine 11.38275562 188.0949922 C10733 0 YIICVSCAKJMMDJ-SNVBAGLBSA-N 0 Phe-Ala-Cys 16.33943255 339.1250687 0 0 0 0 Phe-Arg_2 14.3912751 321.1799515 0 0 OZILORBBPKKGRI-RYUDHWBXSA-N 0 Phe-Asn-Gly 12.68560619 336.1430193 0 0 0 0 Phe-Gly 11.07100919 239.1268874 0 0 GLUBLISJVJFHQS-UHFFFAOYSA-N 0 Phe-Thr-Ser 13.72166725 353.1578688 0 0 0 0 Phe-Thr-Thr-Ser 13.21873639 454.2066541 0 0 0 0 Phosphonoacetaldehyde 13.75175007 123.9925914 C03167 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N 0 PI(34:3) 3.998175127 854.4897885 0 0 0 0 PIPES 14.34806796 302.0604469 0 0 IHPYMWDTONKSCO-UHFFFAOYSA-N 0 Pro-Pro-His 9.79938874 349.1747525 0 0 0 0 Pro-Trp-Val-Val 8.715393113 499.2791514 0 0 0 0 Pro-Tyr 8.431316398 278.1261168 0 0 OIDKVWTWGDWMHY-NWDGAFQWSA-N 0 Pro-Tyr-Tyr 8.829000213 441.1902291 0 0 0 0 PS(35:0) 3.316476058 777.5511849 0 LMGP03010512 VSHKFIDBJONMQJ-AMAPPZPBSA-N 0 psicoselysine 18.28169988 308.158578 0 0 BFSYFTQDGRDJNV-ONJAQYSBSA-O 0 Pyrene 5.745653852 202.0776556 C14335 0 BBEAQIROQSPTKN-UHFFFAOYSA-N 0 quinolin-2(1H)-one 11.20422067 145.0527752 C06338 0 LISFMEBWQUVKPJ-UHFFFAOYSA-N 0 quinonoid dihydro-(6H)-biopterin 9.346186868 238.1066711 0 0 0 0 Ribothymidine 9.472689257 258.0850918 0 0 DWRXFEITVBNRMK-JXOAFFINSA-N HMDB00884 S-(2,4-Dinitrophenyl)glutathione 16.66965075 473.0851631 C11175 0 FXEUKVKGTKDDIQ-UWVGGRQHSA-N 0 S-(Hydroxymethyl)glutathione 20.49646398 337.0944483 C14180 0 PIUSLWSYOYFRFR-BQBZGAKWSA-N HMDB04662 S-9-methylthiononylhydroximoyl-L-cysteine 9.236488602 322.1375708 0 0 0 0 S-adenosyl-1,8-diamino-3-thiooctane 8.602451297 425.2202229 0 0 YETXSQDQSWLLJR-JJPFLPBXSA-P 0 SB 206553 8.762143617 309.1596438 C11740 0 QJQORSLQNXDVGE-UHFFFAOYSA-N 0 S-benzyl-D-cysteine 9.050935872 211.0668784 0 0 0 0 S-Decyl GSH 11.00388664 447.2394472 C11303 0 XAAOGZMKEJNHLW-HOTGVXAUSA-N 0 Ser-Ser-His 17.11224997 329.1333377 0 0 0 0 Ser-Ser-Tyr 9.11278411 355.1380046 0 0 0 0 Ser-Thr-Tyr-Tyr 9.0296839 532.2173839 0 0 0 0 S-Methyl-1-thio-D-glycerate 9.293398282 136.0194071 C03804 0 OKHCZJYTWZIFMC-GSVOUGTGSA-N 0 Stipitatonate 19.09242973 225.0275662 C02080 0 IECSWTFJOUGQFO-UHFFFAOYSA-N 0 Strictosidine aglycone 3.804257433 368.1736191 C03309 0 HXLWDALZXJIPSY-LPIRWUFSSA-N 0 Symlandine 3.84919269 403.1969621 C10408 0 MVWPTZQHBOWRTF-QKJMJVMDSA-N 0 Theonellasterol D 3.536444537 489.4187226 0 LMST01040182 GAIYBUOCJZWXJP-BHOIPIFBSA-N 0 Thiomorpholine 3-carboxylate 12.80112339 147.035487 C03901 0 JOKIQGQOKXGHDV-UHFFFAOYSA-N 0 Thr-Ala-Pro_1 12.27094943 287.1480823 0 0 0 0 Thr-Ala-Pro 15.18618235 287.1479413 0 0 0 0 Thr-Ala-Ser 17.01682563 277.1271687 0 0 0 0 Thr-Arg 11.74132592 275.1598235 0 0 0 0 Thr-Thr-Ala 15.91251895 291.1429733 0 0 0 0 Thr-Thr-Gly 16.29538183 277.1270235 0 0 0 0 Thr-Thr-Thr-Tyr 10.82756382 484.2174527 0 0 0 0 Trichostatin 4.11359461 302.1635489 0 LMPK01000055 RTKIYFITIVXBLE-QEQCGCAPSA-N 0 Trimetaphosphate 18.09706925 261.880499 C02466 0 AZSFNUJOCKMOGB-UHFFFAOYSA-N 0 Tyramine-O-sulfate 10.10093744 234.0674581 0 0 DYDUXGMDSXJQFT-UHFFFAOYSA-N HMDB06409 Undecylprodigiosin 3.431137935 415.2606407 C12023 0 HIYSWASSDOXZLC-HKOYGPOVSA-N 0 Val-Asp-His 13.95500072 369.1647162 0 0 0 0 Val-Gly_1 9.007995167 271.1532127 0 0 0 0 Val-Gly-Pro 20.95092313 271.1531635 0 0 0 0 Val-Gly-Tyr 11.05267564 337.1636205 0 0 0 0 Val-His-His 13.46342846 391.1962491 0 0 0 0 Val-Pro-Arg 10.91250374 370.233724 0 0 0 0 Val-Pro-Pro 7.623286907 311.1843543 0 0 0 0 Val-Ser-Ser 15.49593509 291.1431146 0 0 0 0 Val-Tyr_1 6.266990263 280.1421245 0 0 VEYJKJORLPYVLO-UHFFFAOYSA-N 0 Val-Tyr 13.57848154 280.1422775 0 0 VEYJKJORLPYVLO-UHFFFAOYSA-N 0 ZAPA 13.36430334 146.0150922 C13695 0 QEYNZJBVNYDZKZ-UPHRSURJSA-N 0 Z-Gly-Pro 4.657859482 306.1216284 C01632 0 ZTUKZKYDJMGJDC-LBPRGKRZSA-N 0 L-Valine 11.70459464 117.0789616 C00183 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883 L-Glutamate 14.22754978 147.0531436 C00025 0 WHUUTDBJXJRKMK-VKHMYHEASA-N HMDB00148 L-Phenylalanine 9.53002507 165.0789623 C00079 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159 indole-3-acetyl-valine 4.320428595 274.1317064 0 0 AZEGJHGXTSUPPG-UHFFFAOYSA-M 0 L-Histidine 14.11609579 155.0694925 C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177 L-Lysine 23.09655165 146.1055109 C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB00182 Glycyl-leucine 8.57748123 188.1161732 C02155 0 DKEXFJVMVGETOO-LURJTMIESA-N HMDB00759 N6-Acetyl-L-lysine 7.719634272 188.116158 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 L-Ornithine 22.28911493 132.0899026 C00077 0 AHLPHDHHMVZTML-BYPYZUCNSA-N HMDB00214 5-Oxoproline 9.78280985 129.0425083 C01879 0 ODHCTXKNWHHXJC-VKHMYHEASA-N HMDB00267 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 8.830089888 189.1004218 C06326 0 AMDDRMIFTJHJGD-RITPCOANSA-N 0 Dethiobiotin_1 8.298346248 214.1316538 C01909 0 AUTOLBMXDDTRRT-UHFFFAOYSA-N HMDB03581 L-Threonine 14.07166947 119.0582816 C00188 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB00167 L-Methionine 11.04556786 149.0510929 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 4-Heptyloxyphenol 3.840379817 225.1727784 C14236 0 HZBABTUFXQLADL-UHFFFAOYSA-N 0 Dethiobiotin 5.772389895 214.1317142 C01909 0 AUTOLBMXDDTRRT-UHFFFAOYSA-N HMDB03581 L-Alanine 14.39730255 89.04772004 C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161 Hexanoylglycine 4.439097417 173.1051476 0 0 UPCKIPHSXMXJOX-UHFFFAOYSA-N HMDB00701 Muramic acid 13.80562419 251.1007439 C06470 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N HMDB03254 Cordycepin 10.85909059 251.1017328 C08431 0 OFEZSBMBBKLLBJ-BAJZRUMYSA-N 0 Leucyl-leucine 7.216915063 244.1786306 C11332 0 LCPYQJIKPJDLLB-UHFFFAOYSA-N 0 L-isoleucyl-L-proline 7.441491312 228.1470951 0 0 BBIXOODYWPFNDT-UHFFFAOYSA-N HMDB11174 N-hydroxyisoleucine 11.61700073 147.0896077 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-M 0 L-Pipecolate 11.75204082 129.0790362 C00408 0 HXEACLLIILLPRG-YFKPBYRVSA-N HMDB00716 Lys-His_2 16.55925305 283.1644062 0 0 0 0 FA (18:1) 3.505667383 282.2558361 0 LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N 0 His-Leu 7.478192755 268.1534193 C05010 0 MMFKFJORZBJVNF-UHFFFAOYSA-N 0 N-(6-Aminohexanoyl)-6-aminohexanoate 4.276339668 244.1784831 C01255 LMFA00000009 IWENLYKHSZCPRD-UHFFFAOYSA-N 0 O-Acetyl-L-homoserine 8.951138722 161.0689185 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 Urocanate 10.42895644 138.0430213 C00785 0 LOIYMIARKYCTBW-OWOJBTEDSA-N HMDB00301 Lys-His 17.97971367 283.1644466 0 0 0 0 Adenine 8.94779287 135.0545511 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 Glu-Glu-Ser 17.21286153 363.1276839 0 0 0 0 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 10.33979087 226.106513 C06486 0 0 HMDB12482 5-Amino-2-oxopentanoic acid 14.55892464 131.058303 C01110 LMFA01060169 BWHGMFYTDQEALD-UHFFFAOYSA-N HMDB06272 L-Arginine 25.00596947 174.1117133 C00062 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N HMDB00517 Arg-His 16.55728893 155.585433 0 0 0 0 L-Pyrrolysine 13.15692326 255.1582024 C16138 0 ZFOMKMMPBOQKMC-KXUCPTDWSA-N 0 N-Nonanoylglycine 3.953835458 215.1521653 0 0 0 HMDB13279 (S)-Malate 15.95003573 134.0214579 C00149 0 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB00156 N-Acetyl-L-glutamate 13.85993452 189.0638216 C00624 0 RFMMMVDNIPUKGG-YFKPBYRVSA-N HMDB01138 L-Tyrosine 12.65422722 181.0739588 C00082 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158 dihydrothymidine 14.62433681 244.1052247 0 0 FEYHMSUYKIMUAL-UHFFFAOYSA-N 0 L-Aspartate 14.58857343 133.0374111 C00049 0 CKLJMWTZIZZHCS-REOHCLBHSA-N HMDB00191 N-Acetylornithine 12.97874621 174.1005286 C00437 0 JRLGPAXAGHMNOL-LURJTMIESA-N HMDB03357 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin_1 11.48130681 226.1066005 C06486 0 0 HMDB12482 [FA amino(4:0)] 2-amino-4-cyano-butanoic acid 8.798109802 128.0586153 C05717 LMFA01100038 VZSTVUJXUYNIOQ-UHFFFAOYSA-N 0 Val-Pro-Arg_3 10.43471602 185.1165532 0 0 0 0 Imidazole-4-methanol 8.740832168 98.04801827 C05562 0 QDYTUZCWBJRHKK-UHFFFAOYSA-N 0 FA oxo(16:0) 3.544127465 270.2196199 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N 0 Uracil 8.240561035 112.0272035 C00106 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N HMDB00300 Lys-Pro 15.19664602 243.1580394 0 0 AIXUQKMMBQJZCU-IUCAKERBSA-N 0 Ile-Lys 12.83374744 259.1894576 0 0 0 0 N,N-Dihydroxy-L-tyrosine 13.90344297 213.0638394 C15503 0 QPHSFUGCBGILSS-QMMMGPOBSA-N 0 Glycylproline 12.32977444 172.0848545 0 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N HMDB00721 Ala-Pro 11.09343593 186.1005112 0 0 WPWUFUBLGADILS-WDSKDSINSA-N 0 Leu-Lys 12.13452342 259.1894333 0 0 0 0 L-Aspartate 4-semialdehyde 10.99091268 117.042644 C00441 0 HOSWPDPVFBCLSY-VKHMYHEASA-N HMDB12249 gamma-Glutamyl-gamma-aminobutyraldehyde 11.15974509 216.1110157 C15700 0 JZNLEPLZUABCSQ-ZETCQYMHSA-N 0 L-beta-aspartyl-L-leucine 12.67064231 246.1215141 0 0 IYJILWQAFPUBHP-UHFFFAOYSA-N HMDB11166 Ile-Ser 7.638279582 218.1265991 0 0 0 0 N-acetyl-5-methoxykynurenamine 5.605006087 236.1161099 0 0 0 0 Creatinine 9.20323429 113.0589503 C00791 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N HMDB00562 Ile-Lys-Pro 10.2881152 356.2421621 0 0 0 0 Harman 5.9926162 182.0844997 C09209 0 PSFDQSOCUJVVGF-UHFFFAOYSA-N 0 L-Serine 15.50265029 105.0426166 C00065 0 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187 Thr-Tyr_1 8.60975142 282.1214943 0 0 0 0 Ile-Arg_1 11.95596385 287.1958339 0 0 0 0 Ile-Arg 12.6430089 287.195703 0 0 0 0 Leu-Arg 13.63546599 287.1956927 0 0 SENJXOPIZNYLHU-IUCAKERBSA-N 0 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 14.06353595 181.0376282 C06050 0 JTWNWNJMNSJYDL-UHFFFAOYSA-N HMDB06954 N5-Ethyl-L-glutamine 10.07774164 174.1005086 C01047 0 DATAGRPVKZEWHA-YFKPBYRVSA-N 0 L-gamma-glutamyl-L-isoleucine 11.15968784 260.1371482 0 0 SNCKGJWJABDZHI-UHFFFAOYSA-N HMDB11170 Phe-Gly_1 7.873871845 222.1002583 0 0 GLUBLISJVJFHQS-UHFFFAOYSA-N 0 alpha-Ribazole 9.596571815 278.1265274 C05775 0 HLRUKOJSWOKCPP-SYQHCUMBSA-N HMDB11112 Ser-Tyr 10.2613575 268.1058439 0 0 MALNXHYEPCSPPU-UHFFFAOYSA-N 0 Dopaquinone 12.63437336 195.0533152 C00822 0 AHMIDUVKSGCHAU-LURJTMIESA-N HMDB01229 Chrysene 4.626217643 228.0935478 C14222 0 WDECIBYCCFPHNR-UHFFFAOYSA-N 0 Thr-Tyr 9.53284761 282.121301 0 0 0 0 Ile-Gly-Ser 7.746976073 275.1482846 0 0 0 0 Pantothenate 8.011676757 219.1110494 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210 Pro-Pro-Pro 13.74234765 309.1687351 0 0 0 0 N2-Acetyl-L-aminoadipate 11.29035966 203.0795189 C12986 0 FTTGAAZKBNZDCZ-LURJTMIESA-N 0 Coformycin 14.22886097 284.1120869 C01677 0 YOOVTUPUBVHMPG-LODYRLCVSA-N 0 PC(32:1) 3.639494305 731.5458155 C00157 LMGP01010490 GMJKBBMXRYZKEP-WYRBGLKBSA-N HMDB07872 Capryloylglycine 3.984580757 201.136572 0 0 SAVLIIGUQOSOEP-UHFFFAOYSA-N HMDB00832 Dihydroclavaminic acid_3 8.7786812 200.0798101 C06659 0 BONQGFBLZGPXMG-PIYBLCFFSA-N 0 4-Guanidinobutanoate 14.58054997 145.0851779 C01035 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N HMDB03464 N5-acetyl-N5-hydroxy-L-ornithine 10.79964531 190.0954387 0 0 0 0 Dihydroclavaminic acid 14.27413145 200.079816 C06659 0 BONQGFBLZGPXMG-PIYBLCFFSA-N 0 4-Imidazolone-5-propanoate 8.90829583 156.0535419 C03680 0 HEXMLHKQVUFYME-UHFFFAOYSA-N HMDB01014 Pro-His 11.77686526 252.1220933 0 0 0 0 Ile-His-Lys 12.77956816 198.1244157 0 0 0 0 Ala-Leu-Lys-Thr 11.44593546 431.2744204 0 0 0 0 gamma-Glutamyl-beta-aminopropiononitrile_2 11.37897186 199.0958527 C06114 0 VQPVVWAFTIFKDD-LURJTMIESA-N 0 Ile-Arg-Thr 11.78727917 388.2438356 0 0 0 0 Lys-Tyr 15.1869014 309.1682916 0 0 0 0 5-Guanidino-2-oxopentanoate 13.76468196 173.0801432 C03771 0 ARBHXJXXVVHMET-UHFFFAOYSA-N HMDB04225 L-phenylalanyl-L-hydroxyproline 10.75352626 278.1265961 0 0 WJSNJMXOBDSZDL-UHFFFAOYSA-N HMDB11176 Glu-Thr 14.55889462 248.1006139 0 0 0 0 N6-Acetyl-N6-hydroxy-L-lysine 8.970245103 204.1111032 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 N-Acetyl-L-citrulline 11.96056256 217.1059633 C15532 0 WMQMIOYQXNRROC-LURJTMIESA-N HMDB00856 L-Formylkynurenine 11.55118403 236.0797293 C02700 0 BYHJHXPTQMMKCA-QMMMGPOBSA-N HMDB01200 D-Asparagine 13.43790746 132.0535325 C01905 0 DCXYFEDJOCDNAF-UWTATZPHSA-N 0 Ile-Met-Val 4.070856622 361.2029843 0 0 0 0 Ala-Ala-Pro 14.47947186 257.137428 0 0 0 0 6-Hydroxynicotinate 10.41526952 139.0270388 C01020 0 BLHCMGRVFXRYRN-UHFFFAOYSA-N HMDB02658 Phe-Arg 10.93713741 321.1800501 0 0 OZILORBBPKKGRI-RYUDHWBXSA-N 0 N-alpha-acetyl lysine methyl ester 5.780771153 202.1318003 0 0 0 0 gamma-Glutamyl-beta-aminopropiononitrile 8.691949763 199.095953 C06114 0 VQPVVWAFTIFKDD-LURJTMIESA-N 0 Glu-Ile-Pro 10.88665616 357.189743 0 0 0 0 L-Asparagine 14.98336149 132.0535171 C00152 0 DCXYFEDJOCDNAF-REOHCLBHSA-N HMDB00168 Ala-Asn-Pro-Pro 10.73532956 397.1959792 0 0 0 0 PC(32:2) 3.6066951 729.5307297 0 0 GPWHCUUIQMGELX-VHQDNGOZSA-N 0 sn-glycero-3-Phosphocholine 13.72676472 257.1025728 C00670 0 SUHOQUVVVLNYQR-MRVPVSSYSA-O HMDB00086 Trp-Asn 9.46029402 318.1326494 0 0 0 0 gamma-L-Glutamyl-D-alanine 14.76612143 218.0903168 C03738 0 WQXXXVRAFAKQJM-UHNVWZDZSA-N HMDB06248 Val-Val-Pro 5.570208347 313.2000175 0 0 0 0 Carbendazim 8.237112065 191.0699396 C10897 0 TWFZGCMQGLPBSX-UHFFFAOYSA-N 0 Lys-Lys 22.08234042 274.2003451 0 0 NVGBPTNZLWRQSY-UWVGGRQHSA-N 0 Acetoacetate 15.72576459 102.0315508 C00164 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N HMDB00060 D-Fructose 15.87805213 180.0633248 C00095 0 RFSUNEUAIZKAJO-VRPWFDPXSA-N HMDB00660 2-Hydroxy-2,4-pentadienoate 15.91260986 114.0315552 C00596 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N 0 Xanthine 10.92535641 152.0333589 C00385 0 LRFVTYWOQMYALW-UHFFFAOYSA-N HMDB00292 N-Acetyl-L-aspartate 14.82042251 175.0479484 C01042 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N HMDB00812 Ile-Lys-Gln-Pro 20.26003983 242.1510233 0 0 0 0 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 12.63468685 217.0585307 C04690 0 BHXUWJPOOLFBAP-DJWKRKHSSA-N 0 Procollagen 5-hydroxy-L-lysine 22.03193657 162.1004431 C01211 0 0 HMDB00450 N6-Hydroxy-L-lysine 22.64040373 162.1003689 C01028 0 FZQOIMPLZAYIKU-YFKPBYRVSA-N 0 (R)-AMAA 11.89423315 172.0483642 C13739 0 XIHYCWZNHQMZSX-SCSAIBSYSA-N 0 2-(Acetamidomethylene)succinate 14.44097326 187.0480025 C01215 0 CPBSBMPDIRRVGP-HYXAFXHYSA-N 0 L-beta-aspartyl-L-threonine 15.26920023 234.0849485 0 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N HMDB11169 carbidopa 7.47007099 226.0953614 0 0 TZFNLOMSOLWIDK-JTQLQIEISA-N 0 N2-Succinyl-L-ornithine 13.21631189 232.1058232 C03415 0 VWXQFHJBQHTHMK-LURJTMIESA-N HMDB01199 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 10.51531205 216.0745677 0 0 IXTGTEFAVXEHRV-HRJJCQLASA-N 0 sn-Glycerol 3-phosphate 14.50508652 172.0135377 C00093 0 AWUCVROLDVIAJX-GSVOUGTGSA-N HMDB00126 (1-Ribosylimidazole)-4-acetate 13.56990921 258.0848059 C05131 0 AHPWEWASPTZMEK-PEBGCTIMSA-N HMDB02331 (3R)-hydroxy-N-acetyl-(L)-arginine 17.51832597 232.117294 0 0 YBWBVAVHEWQYMK-GDVGLLTNSA-N 0 [ST hydroxy,methyl,ethyl(4:0/2:0)] (5Z,7E)-(1S,3R)-23-aza-23-[3-(1-hydroxy-1-methylethyl)-phenyl]-24,25,26,27-tetranor-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol 7.451657927 496.3010211 0 LMST03020614 FWRFAYZHYQBYOY-GRWVKNQXSA-N 0 11R-hydroxy-9,15-dioxo-2,3,4,5-tetranor-prostan-1,20-dioic acid-d6 3.83164001 332.1735327 0 LMFA03010175 0 0 17beta-Estradiol 17-(beta-D-glucuronide) 4.053983858 447.2015547 C11237 LMST05010025 MTKNDAQYHASLID-QXYWQCSFSA-N 0 19-oic-deoxycorticosterone 5.453854887 359.1853282 0 0 RUPOMAOZPOVHQZ-XYNCURNNSA-N HMDB12613 20-dihydroxyleukotriene B4 4.022298702 389.1950931 0 0 0 HMDB12635 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 10.67274125 220.1059036 0 0 0 0 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 17.63519995 275.0641341 C11107 0 VYCMOHPABBFZCR-CRKKBNSPSA-N 0 3-Hydroxyhexobarbital 9.226744823 252.1108585 C03068 0 CQIGOIONTHSZEA-UHFFFAOYSA-N 0 3-Methyluridine 14.68482713 258.0851161 0 0 UTQUILVPBZEHTK-UHFFFAOYSA-N HMDB04813 4-Hydroxyphenylacetylglutamic acid 13.41931412 281.0898955 C05595 0 CYRKYXZJUIBBJX-UHFFFAOYSA-N HMDB06061 4-Nitrophenyl-3-ketovalidamine 13.66098875 296.100172 C03995 0 JYWZXKMMEIJNKK-IGCXTIMSSA-N 0 5-Acetylamino-6-amino-3-methyluracil 12.46841046 198.0754735 C16366 0 POQOTWQIYYNXAT-UHFFFAOYSA-N HMDB04400 5'-Phosphoribosyl-N-formylglycinamide 17.87028883 314.0514029 C04376 0 VDXLUNDMVKSKHO-AYZDMWBASA-N HMDB01308 6-hydroxy-indole-3-acetyl-valine 4.473437218 290.1268081 0 0 SEUUNRVBBVWRRE-UHFFFAOYSA-M 0 6-Hydroxyl-1,6-dihydropurine ribonucleoside 14.45083637 270.0964702 C04583 0 WGRXVKRHIMUTPD-AFPKLJJXSA-N 0 8-Oxodeoxycoformycin_2 9.871877425 266.1020694 C02957 0 PNAAOYLIDNSLKV-NBEYISGCSA-N 0 8-Oxodeoxycoformycin 10.79816949 266.1017709 C02957 0 PNAAOYLIDNSLKV-NBEYISGCSA-N 0 9-mercaptodethiobiotin 8.00372222 246.1036564 0 0 ZARFDBYKHCOTRH-SFYZADRCSA-N 0 a Cysteine adduct_1 13.61727184 191.0254054 0 0 0 0 a Cysteine adduct 15.05780417 191.0253685 0 0 0 0 AAI 4.048339405 241.1312453 0 0 BBFQZRXNYIEMAW-UHFFFAOYSA-N 0 acetylmuramyl-alanyl-isoglutamine 14.60728685 492.2070987 0 0 BSOQXXWZTUDTEL-UHFFFAOYSA-M 0 Aconitine 11.40068433 645.3156627 C06091 0 XFSBVAOIAHNAPC-XTHSEXKGSA-N 0 Actinonin 3.753930773 385.2576974 C12056 0 XJLATMLVMSFZBN-VYDXJSESSA-N 0 Ala-Ala-Ala-Ser 11.76026996 318.1534758 0 0 0 0 Ala-Ala-Asp-Pro 13.86858697 372.1642839 0 0 0 0 Ala-Ala-Gly-Ser 12.55243044 304.1387743 0 0 0 0 Ala-Ala-Pro_1 15.57651541 257.1374324 0 0 0 0 Ala-Ala-Pro-Pro 11.41695466 354.1899634 0 0 0 0 Ala-Arg 15.95734589 245.1488267 0 0 0 0 Ala-Arg-His 16.63943156 191.1040041 0 0 0 0 Ala-Asn-Asp-Ser 15.92463565 405.1493902 0 0 0 0 Ala-Asn-Gly 12.56825563 260.1122042 0 0 0 0 Ala-Asn-Ser 16.2067262 290.1227471 0 0 0 0 Ala-Asp-Arg 16.0868439 360.1754144 0 0 0 0 Ala-Asp-Gly 14.96837227 261.0959949 0 0 0 0 Ala-Asp-Tyr 14.61286152 367.137177 0 0 0 0 Ala-Gln-Ser-Tyr 13.77304132 467.201948 0 0 0 0 Ala-Glu-Gln-Glu 15.20688434 475.1918419 0 0 0 0 Ala-Glu-Glu-Ser 16.60070024 434.1649837 0 0 0 0 Ala-Gly-Pro 12.2781846 243.1218908 0 0 0 0 Ala-Gly-Pro-Ser 17.2068126 330.1540479 0 0 0 0 Ala-Gly-Ser-Ser 13.19543028 320.1333733 0 0 0 0 Ala-Leu-Ala-Asp 8.726616868 388.1958033 0 0 0 0 Ala-Leu-Asp-Ser 8.838113795 404.1904396 0 0 0 0 Ala-Leu-Gln-Gln 8.657732213 458.2490155 0 0 0 0 Ala-Leu-Gly-Pro 11.93512376 356.2058604 0 0 0 0 Ala-Leu-Gly-Ser 8.504035378 346.1849286 0 0 0 0 Ala-Leu-Gly-Tyr 11.91266203 422.2164086 0 0 0 0 Ala-Leu-Lys-Asp 13.00327308 445.2535531 0 0 0 0 Ala-Leu-Lys-Pro 11.62385126 427.2795377 0 0 0 0 Ala-Leu-Phe-Gly 13.94445227 203.1108971 0 0 0 0 Ala-Leu-Pro-His 12.23068619 436.2434583 0 0 0 0 Ala-Leu-Thr-Ala 14.05088542 374.2163151 0 0 0 0 Ala-Leu-Thr-Cys 13.41626892 406.1885015 0 0 0 0 Ala-Leu-Trp-Val 8.806783072 243.6397524 0 0 0 0 Ala-Leu-Val-Ser 12.82818591 388.2317271 0 0 0 0 Ala-Lys-Ala-Gln 12.60111693 416.2384 0 0 0 0 Ala-Lys-Ala-Pro 13.55077596 385.2325301 0 0 0 0 Ala-Lys-Met-Pro 10.86654895 445.2360259 0 0 0 0 Ala-Lys-Val-Ser 18.25763857 201.6217307 0 0 0 0 Ala-Met-Thr-Thr 14.77263822 422.1835186 0 0 0 0 Ala-Phe-Ala-Pro 11.4474477 404.2064586 0 0 0 0 Ala-Phe-Thr-Thr 14.188662 438.2113004 0 0 0 0 Ala-Pro-Pro-Pro 12.79366823 380.2058351 0 0 0 0 Ala-Pro-Ser-Ser 13.15331027 360.1647087 0 0 0 0 Ala-Thr-Ala-Ala 16.7244341 332.1694053 0 0 0 0 Ala-Thr-Ala-Ser 15.25147228 348.1643608 0 0 0 0 Ala-Thr-Pro-His 15.31540768 424.2070834 0 0 0 0 Ala-Thr-Thr-Ala 16.24281666 362.1796353 0 0 0 0 Ala-Thr-Thr-Tyr 10.00724018 454.2068641 0 0 0 0 Ala-Thr-Val-Asp 14.41133482 404.190496 0 0 0 0 Ala-Thr-Val-Gly 15.11429259 346.1849414 0 0 0 0 Ala-Thr-Val-Val 12.39633974 388.2313621 0 0 0 0 Ala-Trp-Asp-Asp 13.35410128 505.1800718 0 0 0 0 Ala-Trp-Asp-Gly 12.70141696 447.175715 0 0 0 0 Ala-Val-Asp-Ser 14.53496842 390.1748621 0 0 0 0 Ala-Val-Gly-Pro 7.98845128 342.190329 0 0 0 0 Ala-Val-Ser-His 15.37658745 206.103568 0 0 0 0 Amastatin 4.597942988 474.2694288 C01552 0 QFAADIRHLBXJJS-ZAZJUGBXSA-N 0 Arg-Cys-Tyr-His 11.70313279 577.2417427 0 0 0 0 Arg-Glu-Glu-Ile 14.37819778 545.2813269 0 0 0 0 Arg-Leu-Thr-Ser 11.88362899 475.2755069 0 0 0 0 Arg-Lys-Trp-Asn 11.69200638 602.3278158 0 0 0 0 Arg-Phe-Asn-Cys 11.43892664 538.2315543 0 0 0 0 Arg-Phe-Phe-Cys 16.8076019 571.2585952 0 0 0 0 Arg-Ser-Tyr-His 12.07323978 561.2642983 0 0 0 0 Arg-Trp-Asp-Gln 13.95229874 603.2754666 0 0 0 0 Aricine 3.700083337 382.1893909 C09037 0 DTDADHMBRZKXSC-GKASHWOUSA-N 0 Asn-Asn 16.18036332 246.0964856 0 0 0 0 Asn-Gly-Pro 13.40407848 286.128122 0 0 0 0 Asn-Ile-Ile-Phe 11.30698159 505.2903505 0 0 0 0 Asn-Leu-Lys-Pro 13.24481818 470.2854007 0 0 0 0 Asn-Leu-Thr-Pro 7.56401073 443.2383612 0 0 0 0 Asn-Lys-Cys-Gly 13.0576149 420.1788709 0 0 0 0 Asn-Thr-Gln-His 18.29490773 498.2178866 0 0 0 0 Asp-Arg_3 16.60259104 289.13846 0 0 0 0 Asp-Arg 17.73242823 289.1384257 0 0 0 0 Aspartylysine 15.94102769 261.1322246 0 0 QGNYWQOMJSTUQZ-BQBZGAKWSA-N HMDB04985 Asp-Glu-Asp-Ile 17.39350252 490.1916999 0 0 0 0 Asp-Glu-Glu-Gly 19.03666667 448.1441618 0 0 0 0 Asp-Glu-Glu-Thr 18.77583837 492.1702102 0 0 0 0 Asp-Glu-Ile-Ile 10.18131 488.2485264 0 0 0 0 Asp-Glu-Ile-Lys 13.50653745 503.259389 0 0 0 0 Asp-Glu-Ile-Pro 14.64248058 472.217035 0 0 0 0 Asp-Glu-Ile-Ser 14.75458308 462.196629 0 0 0 0 Asp-Glu-Ile-Thr 14.71701967 476.2118202 0 0 0 0 Asp-Glu-Ile-Val 12.15343282 474.2327886 0 0 0 0 Asp-Ile-Ile-Ser 7.443434378 446.2376414 0 0 0 0 Asp-Ile-Ile-Thr 7.462094108 460.2533918 0 0 0 0 Asp-Leu-Asp-Cys 14.65061893 464.1578627 0 0 0 0 Asp-Leu-Lys-Asp 14.77543005 489.2441312 0 0 0 0 Asp-Leu-Lys-Pro 12.91319926 471.2694315 0 0 0 0 Asp-Leu-Lys-Val 12.28307847 473.2847381 0 0 0 0 Asp-Leu-Met-Pro 7.656766153 474.2149818 0 0 0 0 Asp-Leu-Met-Ser 9.784052782 464.1946097 0 0 0 0 Asp-Leu-Phe-Asp 9.32842052 508.2169052 0 0 0 0 Asp-Leu-Pro-Pro 10.85392743 440.2271977 0 0 0 0 Asp-Leu-Pro-Ser 8.796982078 430.2068047 0 0 0 0 Asp-Leu-Pro-Tyr 7.981872832 506.2384074 0 0 0 0 Asp-Leu-Ser-Ser 11.73429202 420.1855071 0 0 0 0 Asp-Leu-Thr-Gly 16.7926923 404.1906219 0 0 0 0 Asp-Leu-Thr-Pro 10.11095542 444.2221989 0 0 0 0 Asp-Leu-Thr-Ser 9.177033832 434.2004062 0 0 0 0 Asp-Leu-Thr-Tyr 7.883641765 510.2328413 0 0 0 0 Asp-Thr-Pro-Pro 12.69932098 428.1905125 0 0 0 0 beta-Alanyl-L-arginine 16.31174844 245.1488169 C05340 0 DLRGFJGVZXSSTP-LURJTMIESA-N 0 beta-Alanyl-L-lysine 16.03255365 217.1426627 C05341 0 PLDCWKCPEXNWJH-ZETCQYMHSA-N 0 beta-Cyclopiazonate 3.81558924 338.1630764 C02899 0 MVUXMIXDFMUPLL-INIZCTEOSA-N 0 beta-Maltose 15.53590972 342.1160647 C01971 0 GUBGYTABKSRVRQ-QUYVBRFLSA-N 0 Biotinsulfone 9.042055163 276.0778746 0 0 QPFQYMONYBAUCY-ZKWXMUAHSA-N HMDB04818 buthiobate 3.717288975 372.1688618 0 0 ZZVVDIVWGXTDRQ-BSYVCWPDSA-N 0 Calpeptin 3.821677187 362.2205483 C11256 0 PGGUOGKHUUUWAF-ROUUACIJSA-N 0 CAPS 8.58772281 221.1085587 0 0 PJWWRFATQTVXHA-UHFFFAOYSA-N 0 Cellopentaose 17.38944852 850.2552702 C06218 0 FTNIPWXXIGNQQF-FFFJRYSISA-N 0 CHAPS 7.999977433 614.3960213 C11321 0 UMCMPZBLKLEWAF-BCTGSCMUSA-N 0 Citrate 18.2882329 192.0269467 C00158 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB00094 CMP 15.23845607 323.0516809 C00055 0 IERHLVCPSMICTF-XVFCMESISA-N HMDB00095 Cys-Leu-Met-Thr 14.74057106 466.1907871 0 0 0 0 Cys-Leu-Trp-His 17.59314918 557.2435241 0 0 0 0 D-Alanyl-D-alanine 10.72053353 160.0848095 C00993 0 DEFJQIDDEAULHB-SYPWQXSBSA-N HMDB03459 destruxin B 4.242438977 593.3793716 0 0 PAKLNSOWIJVNNQ-UHFFFAOYSA-N 0 Dihydrozeatin-9-N-glucoside-O-glucoside 13.76215082 545.2340622 0 0 KDIRTCPHKDPWMQ-MRVUIOGRSA-N HMDB12212 Dihydrozeatin-O-glucoside 10.49956149 383.18115 C16448 0 QRZHDHJUYBONQQ-UFZVAZPKSA-N HMDB12214 Epsilon-(gamma-Glutamyl)-lysine 16.34692536 275.1478221 0 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N HMDB03869 Estra-1,3,5(10),16-tetraen-3-ol benzoate 6.01583432 358.1927968 C14959 0 KHAIFVOAJPIDQL-AHCIIZGASA-N 0 FA hydroxy (18:2) 3.619286425 296.2349991 0 LMFA01050110 NPDSHTNEKLQQIJ-ZJHFMPGASA-N 0 Formylmethionyl-leucyl-phenylalanine methyl ester 3.652164362 451.2142091 C11221 0 FTDSTRQDCPIBEG-FHWLQOOXSA-N HMDB13243 Funebrine 3.640649233 348.1686623 C10145 0 RYQKWJPWKLPCHJ-NNWVDDQKSA-N 0 Gamma-Glutamylglutamine 14.87260385 275.111644 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738 Gammaglutamylornithine 17.63421023 261.1321964 0 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N HMDB02248 Gamma-Glutamyltyrosine 13.37893409 310.1160571 0 0 VVLXCWVSSLFQDS-QWRGUYRKSA-N HMDB11741 glcNAc-1,6-anhMurNAc 9.635261742 478.179386 0 0 MWWQKONGFKUAEK-AJSMYUJSSA-N 0 Gln-Leu-Leu-Pro 9.476112523 469.2899101 0 0 0 0 Gln-Leu-Lys-Pro 11.3041636 242.1504883 0 0 0 0 Gln-Leu-Pro-Pro 11.19927332 453.2592562 0 0 0 0 Gln-Leu-Pro-Ser 13.10534922 443.238067 0 0 0 0 Gln-Leu-Pro-Tyr 11.21748504 519.2698564 0 0 0 0 Gln-Lys-Lys-His 11.79248484 539.3182718 0 0 0 0 Gln-Pro-Ser 16.38517766 330.1538452 0 0 0 0 Glu-Ala-Asp 17.01832228 333.1169526 0 0 0 0 Glu-Ala-Glu 16.7685872 347.1328448 0 0 0 0 Glu-Ala-Gly-Pro 16.94961028 372.1645968 0 0 0 0 Glu-Ala-Ile 10.5295815 331.1742682 0 0 0 0 Glu-Ala-Met 11.51447029 349.1306521 0 0 0 0 Glu-Ala-Phe 9.534762072 365.1582607 0 0 0 0 Glu-Ala-Ser 14.39188663 305.1221551 0 0 0 0 Glu-Ala-Val 11.95078587 317.1585641 0 0 0 0 Glu-Arg_1 16.25850566 303.1540484 0 0 0 0 Glu-Arg-Phe 12.24924974 450.2227049 0 0 0 0 Glu-Arg-Pro 14.89316614 200.1036788 0 0 0 0 Glu-Asn-Glu 16.32558259 390.1383958 0 0 0 0 Glu-Asp-Ile 15.57207081 375.1637034 0 0 0 0 Glu-Asp-Leu 14.82149356 375.1638272 0 0 0 0 Glu-Asp-Phe 13.30915335 409.1489764 0 0 0 0 Glu-Asp-Val 15.75441255 361.1481074 0 0 0 0 Glu-Cys-Val 11.09761855 349.1305642 0 0 0 0 Glu-Gln-Pro 15.36762586 372.1642317 0 0 0 0 Glu-Glu 17.03593073 276.0956804 C01425 0 KOSRFJWDECSPRO-WDSKDSINSA-N 0 Glu-Glu-Glu_1 14.08004664 405.1381268 0 0 0 0 Glu-Glu-Glu 18.63866648 405.1382558 0 0 0 0 Glu-Glu-Glu-Glu 19.83484465 534.1817802 0 0 0 0 Glu-Glu-His-Ser 13.64127046 500.1865897 0 0 0 0 Glu-Glu-Ile 14.40574156 389.1796618 0 0 0 0 Glu-Glu-Ile-Leu 11.22498459 502.2645079 0 0 0 0 Glu-Glu-Ile-Pro 12.75380589 486.2327154 0 0 0 0 Glu-Glu-Ile-Thr 11.01830413 490.2277963 0 0 0 0 Glu-Glu-Leu_1 10.31068375 389.1802037 0 0 0 0 Glu-Glu-Leu 13.79464 389.1794891 0 0 0 0 Glu-Glu-Lys-Pro 14.56048152 501.2436901 0 0 0 0 Glu-Glu-Lys-Thr 14.51107179 505.2387465 0 0 0 0 Glu-Glu-Pro 16.5429338 373.1483763 0 0 0 0 Glu-Glu-Thr 16.76680513 377.1432836 0 0 0 0 Glu-Glu-Tyr_1 16.24122479 439.1592446 0 0 0 0 Glu-Glu-Val 13.20512515 375.1640237 0 0 0 0 Glu-His-Met 11.25166053 415.1524486 0 0 0 0 Glu-Ile-Gln-Met 14.01843944 519.2365521 0 0 0 0 Glu-Ile-Gln-Thr 15.37303331 489.2436555 0 0 0 0 Glu-Ile-Gly-Pro 8.196911292 414.2107037 0 0 0 0 Glu-Ile-His-Lys 13.46205516 262.645553 0 0 0 0 Glu-Ile-His-Thr 11.84549565 498.2438561 0 0 0 0 Glu-Ile-Ile 7.853367693 373.2210688 0 0 0 0 Glu-Ile-Ile-Pro 7.391624067 470.2739538 0 0 0 0 Glu-Ile-Pro-Pro 7.505242545 454.2427884 0 0 0 0 Glu-Ile-Ser 11.94237281 347.1690761 0 0 0 0 Glu-Ile-Thr 10.78948713 361.1847045 0 0 0 0 Glu-Ile-Tyr 9.050077468 423.2004593 0 0 0 0 Glu-Ile-Val 8.682176403 359.2054082 0 0 0 0 Glu-Lys-Trp-Arg 10.9792357 617.327567 0 0 0 0 Glu-Met_1 11.94142409 278.0935512 0 0 SXGAGTVDWKQYCX-BQBZGAKWSA-N 0 Glu-Met-Pro 11.68446457 375.1460934 0 0 0 0 Glu-Met-Thr-Thr 11.42671922 480.1895155 0 0 0 0 Glu-Met-Val 9.49962587 377.1616591 0 0 0 0 Glu-Phe-Phe 7.804972558 441.1900539 0 0 0 0 Glu-Phe-Pro-Pro_1 8.414445347 488.2285034 0 0 0 0 Glu-Phe-Pro-Pro 8.917018198 488.2275474 0 0 0 0 Glu-Phe-Thr 9.370465448 395.169066 0 0 0 0 Glu-Phe-Tyr 8.61461943 457.1850818 0 0 0 0 Glu-Phe-Tyr-Arg 11.47859159 613.2856855 0 0 0 0 Glu-Phe-Val 8.561627933 393.1897287 0 0 0 0 Glu-Pro-His-His_1 12.23929644 518.2236481 0 0 0 0 Glu-Pro-Pro 13.06293124 341.1582502 0 0 0 0 Glu-Pro-Pro-Tyr 11.2469802 504.2222553 0 0 0 0 Glu-Pro-Tyr 13.6112231 407.1690742 0 0 0 0 Glu-Pro-Val 12.00192151 343.1741112 0 0 0 0 Glu-Ser-Ser 15.321953 321.1170268 0 0 0 0 Glu-Ser-Val 12.52368386 333.1534215 0 0 0 0 Glu-Thr-Thr_1 13.78523586 349.1481706 0 0 0 0 Glu-Thr-Tyr 13.35816924 411.1640721 0 0 0 0 Glu-Tyr-Val 10.28772794 409.1852591 0 0 0 0 Glu-Val-Val 10.07997133 345.189956 0 0 0 0 Gly-Arg_1 16.93508978 231.1331517 0 0 0 0 Gly-Gly-Pro 12.97845792 229.1062001 0 0 0 0 Gly-Ser-Tyr 10.17778865 325.1271581 0 0 0 0 Gly-Tyr 11.46507802 238.0954167 0 0 XBGGUPMXALFZOT-VIFPVBQESA-N 0 GMP 16.29548214 363.057849 C00144 0 RQFCJASXJCIDSX-UUOKFMHZSA-N HMDB01397 Hexobarbitone 4.609710757 236.1160204 C11723 0 UYXAWHWODHRRMR-UHFFFAOYSA-N 0 His-Leu-Lys-Pro 12.32712124 493.3016107 0 0 0 0 His-Leu-Met-Trp 14.95487644 585.2746154 0 0 0 0 His-Pro-Pro-Pro 14.38219486 446.2277347 0 0 0 0 Hymenoflorin 9.583287165 280.1319043 C09480 0 CZSKPULURGIUQE-BOLSYAAGSA-N 0 Hypoxanthine 9.71552707 136.0385583 C00262 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157 Ile-Ala-Gly 15.29614444 259.1533154 0 0 0 0 Ile-Ala-Lys 11.25795662 330.2265692 0 0 0 0 Ile-Ala-Val 5.418284333 301.2000873 0 0 0 0 Ile-Arg-Gly 12.72398666 344.2170605 0 0 0 0 Ile-Arg-His 11.93270918 424.2545307 0 0 0 0 Ile-Asp-Pro 11.52475491 343.174134 0 0 0 0 Ile-Cys-Ser 9.216067458 321.1358904 0 0 0 0 Ile-Cys-Thr 7.453054888 335.1516886 0 0 0 0 Ile-Gln-His 8.031675627 396.2122512 0 0 0 0 Ile-Gly-His 9.02247003 325.174938 0 0 0 0 Ile-Gly-Lys 12.93822001 316.2109513 0 0 0 0 Ile-Ile-Gly-Trp 8.609026177 487.2790924 0 0 0 0 Ile-Ile-Lys 9.034819242 372.2732213 0 0 0 0 Ile-Ile-Phe 3.68928822 391.2470372 0 0 0 0 Ile-Ile-Ser-Thr 7.971807432 432.2583458 0 0 0 0 Ile-Ile-Ser-Tyr 7.394177677 494.2741674 0 0 0 0 Ile-Ile-Thr-Thr 7.500140772 446.2738296 0 0 0 0 Ile-Ile-Thr-Tyr 7.401126145 508.2901455 0 0 0 0 Ile-Leu-Pro 5.401529737 341.2312386 0 0 0 0 Ile-Lys-Pro-Pro 11.67802464 226.6476288 0 0 0 0 Ile-Lys-Ser 12.92325106 346.2214912 0 0 0 0 Ile-Lys-Thr 11.76923511 360.2370927 0 0 0 0 Ile-Lys-Val 10.09444621 358.2578342 0 0 0 0 Ile-Met-Ser 5.432938437 349.1668619 0 0 0 0 Ile-Met-Thr-Thr 7.81171591 464.2303382 0 0 0 0 Ile-Phe 7.144846175 278.1630539 0 0 0 0 Ile-Phe-Trp-Tyr 10.69158712 627.3051385 0 0 0 0 Ile-Phe-Val-Tyr 7.043892563 557.3214233 0 0 0 0 Ile-Pro-Pro-Pro 9.688160103 422.2525859 0 0 0 0 Ile-Pro-Pro-Ser 9.158063573 412.2321266 0 0 0 0 Ile-Pro-Thr 7.423543522 329.1947319 0 0 0 0 Ile-Ser-Ser 8.23283308 305.158505 0 0 0 0 Ile-Ser-Thr 7.46569332 319.1740726 0 0 0 0 Ile-Ser-Tyr 7.393826162 381.1896751 0 0 0 0 Ile-Tyr 5.466249492 294.1573589 0 0 0 0 Ile-Tyr-Val 4.243345917 393.2259639 0 0 0 0 Ile-Val-Pro-Tyr 7.378652798 490.279966 0 0 0 0 Imperialine 3.407325915 429.3241449 C10808 0 IQDIERHFZVCNRZ-YUYPDVIUSA-N 0 L-a-glutamyl-L-Lysine 17.77288202 275.1478357 0 0 BBBXWRGITSUJPB-YUMQZZPRSA-N HMDB04207 L-alpha-Amino-gamma-oxalylaminobutyric acid 15.00081158 190.0591815 C08266 0 DSBZQNMJXKJWTO-VKHMYHEASA-N 0 L-alpha-glutamyl-L-hydroxyproline 13.91995485 260.1009421 0 0 NRSOKLBABRGMGJ-UHFFFAOYSA-N HMDB11161 L-beta-aspartyl-L-alanine 15.92604801 204.0746454 0 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N HMDB11162 L-Citrulline 15.48124524 175.0957598 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904 L-Cystine 15.85682662 240.0238182 C00491 0 LEVWYRKDKASIDU-UHFFFAOYSA-N HMDB00192 Leu-Ala-Ser 7.627715368 289.1637463 0 0 0 0 Leucyl-leucyl-norleucine 3.812965377 357.2625851 C11328 0 YBCFQECBCPDLII-NFOMZHRRSA-N 0 Leu-Gly-Pro 7.430895712 285.1687362 C01833 0 YFBBUHJJUXXZOF-UWVGGRQHSA-N 0 Leu-Lys-Ala 11.63245388 330.2265879 0 0 0 0 Leu-Pro-Pro-Pro 10.56225279 422.2526733 0 0 0 0 Leu-Val-Arg 10.12188386 386.2640492 0 0 0 0 Leu-Val-Pro 5.452479467 327.2156286 0 0 0 0 L-gamma-glutamyl-L-leucine 9.993728607 260.1371176 0 0 MYFMARDICOWMQP-UHFFFAOYSA-N HMDB11171 L-Homocitrulline 16.64111281 189.1114189 C02427 0 XIGSAGMEBXLVJJ-YFKPBYRVSA-N HMDB00679 L-Methionine S-oxide 12.9529682 165.0460074 C02989 0 QEFRNWWLZKMPFJ-YGVKFDHGSA-N HMDB02005 L-Tryptophan 11.17732625 204.0900114 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 L-Tyrosyl-L-arginine_1 13.61356786 337.1750007 C02993 0 JXNRXNCCROJZFB-RYUDHWBXSA-N HMDB05768 L-Tyrosyl-L-arginine_2 15.07042941 337.1747725 C02993 0 JXNRXNCCROJZFB-RYUDHWBXSA-N HMDB05768 Lys-Ala-Gly 16.44924277 274.1644114 0 0 0 0 Lys-Arg-His 24.81759403 439.2657639 0 0 0 0 Lys-Asn 17.3675476 260.1486105 0 0 0 0 Lys-Asp 16.29367023 261.1320579 0 0 OAMLVOVXNKILLQ-BQBZGAKWSA-N HMDB04987 Lys-Gly 17.08563847 203.1270707 0 0 0 0 Lys-Lys-His_1 21.32383565 205.6298483 0 0 0 0 Lys-Lys-His 22.8763178 411.2590035 0 0 0 0 Lys-Lys-Ser_2 21.16127428 361.2326121 0 0 0 0 Lys-Lys-Ser 22.85864345 361.2321922 0 0 0 0 Lys-Lys-Val 20.82296442 186.6345993 0 0 0 0 Lys-Met_1 12.51230758 277.1459616 0 0 0 0 Lys-Met 13.5721044 277.1459876 0 0 0 0 Lys-Met-Ala 12.5351535 348.1828646 0 0 0 0 Lys-Met-Pro 11.43065669 374.1980054 0 0 0 0 Lys-Met-Ser 13.00796675 364.177512 0 0 0 0 LysoPE(0:0/14:0) 3.615682573 425.2536148 0 0 DDUZNLUWXLYPCP-GOSISDBHSA-N HMDB11470 Lys-Phe_1 11.05588751 293.1738577 0 0 QCZYYEFXOBKCNQ-STQMWFEESA-N 0 Lys-Phe 12.63300154 293.1737866 0 0 QCZYYEFXOBKCNQ-STQMWFEESA-N 0 Lys-Phe-Ala 10.8695841 364.210941 0 0 0 0 Lys-Phe-Pro 10.16684024 390.2264659 0 0 0 0 Lys-Pro-His 14.88067203 190.1086924 0 0 0 0 Lys-Ser-1 16.14483431 233.1375562 0 0 0 0 Lys-Ser 17.0358718 233.1375401 0 0 0 0 Lys-Thr_1 15.28507075 247.1530654 0 0 0 0 Lys-Thr 16.00382924 247.1531776 0 0 0 0 Lys-Thr-Tyr 13.21940251 410.2166243 0 0 0 0 Lys-Val_1 13.26034457 245.17389 0 0 YQAIUOWPSUOINN-UHFFFAOYSA-N 0 Lys-Val 13.99202867 245.1738073 0 0 YQAIUOWPSUOINN-UHFFFAOYSA-N 0 Lys-Val-Gly_1 13.08529853 302.1954013 0 0 0 0 Lys-Val-Gly 14.00815276 302.1951218 0 0 0 0 Lys-Val-Ser 13.79846569 332.2058356 0 0 0 0 Lys-Val-Tyr 11.30673288 408.2371524 0 0 0 0 Lys-Val-Val 10.62980639 344.2420898 0 0 0 0 Maculosin 5.8401828 260.1160369 C10605 0 LSGOTAXPWMCUCK-RYUDHWBXSA-N 0 Met-Ala 7.638004605 220.0881374 0 0 0 0 Met-Ala-Ser 8.964597183 307.1200474 0 0 0 0 Metazachlor 4.10594167 277.0981918 C10948 0 STEPQTYSZVCJPV-UHFFFAOYSA-N 0 Met-Gly 9.524575572 206.0723127 0 0 QXOHLNCNYLGICT-YFKPBYRVSA-N 0 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate 4.319356173 288.1473355 C11494 0 FFCCBBNQPIMUJI-UHFFFAOYSA-N 0 Met-Phe-Val 4.001947942 395.1870681 0 0 0 0 Met-Ser_2 8.483020255 236.0830458 0 0 WEDDFMCSUNNZJR-UHFFFAOYSA-N 0 Met-Ser 10.55009991 236.0830708 0 0 WEDDFMCSUNNZJR-UHFFFAOYSA-N 0 Met-Thr 7.589544858 250.0985462 0 0 0 0 Met-Thr-Asp 13.73941229 365.1254407 0 0 0 0 Met-Thr-Cys 10.2295115 353.1080389 0 0 0 0 Met-Thr-Thr 7.631878693 351.1461696 0 0 0 0 Met-Trp-Trp-Pro 8.685012348 618.2631921 0 0 0 0 Met-Val 5.460644875 248.1193412 0 0 0 0 Miserotoxin 13.81107731 267.0956863 C08507 0 JDJSHLXEHWCLEP-SYHAXYEDSA-N 0 N2-(D-1-Carboxyethyl)-L-arginine 16.60290335 246.133143 C04137 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N 0 N2,N5-Dibenzoyl-L-ornithine 3.896281785 340.1427504 C03712 0 NTRBNFOLBJWRAO-INIZCTEOSA-N 0 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate_2 13.35578587 216.074709 0 0 IXTGTEFAVXEHRV-HRJJCQLASA-N 0 N3-Oxalyl-L-2,3-diaminopropanoate 16.70705087 176.043143 C04209 0 NEEQFPMRODQIKX-REOHCLBHSA-N 0 N4-(Acetyl-beta-D-glucosaminyl)asparagine 14.60752285 335.1323641 C04540 0 YTTRPBWEMMPYSW-HRRFRDKFSA-N HMDB00489 N6-(1,2-Dicarboxyethyl)-AMP 18.36806798 463.0741179 C03794 0 OFBHPPMPBOJXRT-VWJPMABRSA-N HMDB00536 N-Acetyl-leucyl-leucine 3.834258447 286.1892524 C11333 0 SQGBTKIDTKOYMS-UHFFFAOYSA-N 0 N-Benzoyl-D-arginine 8.520822023 278.138384 C03001 0 RSYYQCDERUOEFI-SNVBAGLBSA-N 0 N-Carbamyl-L-glutamate 16.07746463 190.0590617 C05829 0 LCQLHJZYVOQKHU-VKHMYHEASA-N 0 Neuromedin N (1-4) 4.018991535 504.295292 0 0 0 HMDB13021 Neurotensin 11-13 4.02840359 407.2417678 0 0 0 HMDB13024 N-Formyl-norleucyl-leucyl-phenylalanyl-methylester 3.69173821 433.2580316 C11298 0 CMDJMPUKVKXWBI-UHFFFAOYSA-N 0 N-hydroxy DAP 11.77423359 206.090179 0 0 YCDSWADGJKMVHC-UHFFFAOYSA-M 0 N-hydroxy-N-succinylcadaverine 6.481922412 218.1266434 0 0 VUXMGAKZQBQIAH-UHFFFAOYSA-N 0 N-palmitoyl phenylalanine 3.427961732 403.3085485 0 LMFA08020091 BAHIJPSQSKWCJX-QHCPKHFHSA-N 0 N-Ribosylhistidine 13.40811744 287.1118824 0 0 TTYCFBAOLXCFAB-VAPHQMJDSA-N HMDB02089 N-Succinyl-L-glutamate_1 13.81132825 247.0690708 C05931 0 JCNBNOQGFSXOML-YFKPBYRVSA-N 0 N-Succinyl-L-glutamate_2 16.17209805 247.0690785 C05931 0 JCNBNOQGFSXOML-YFKPBYRVSA-N 0 N-Succinyl-L-glutamate 17.52364807 247.0692126 C05931 0 JCNBNOQGFSXOML-YFKPBYRVSA-N 0 N-Succinyl-LL-2,6-diaminoheptanedioate 12.63693205 290.1115415 C04421 0 GLXUWZBUPATPBR-BQBZGAKWSA-N 0 O-beta-D-Glucopyranosyl-cis-zeatin 13.97306151 190.5824977 C15546 0 UUPDCCPAOMDMPT-MTQUCLQASA-N HMDB12203 O-Carbamoyl-L-serine 13.36214379 148.0483691 C03015 0 MYFVWSDZEBSNKM-REOHCLBHSA-N 0 O-Phospho-L-serine 15.99008614 185.0087688 C01005 0 BZQFBWGGLXLEPQ-REOHCLBHSA-N HMDB01721 PC(30:1) 3.632296685 703.5147312 0 0 0 0 PE(32:1) 3.771687165 689.4991924 0 0 0 0 PE(34:1) 3.601102068 717.5302127 0 0 DVXMEPWDARXHCX-OTMQOFQLSA-N 0 PE(34:2) 3.595861683 715.51481 0 LMGP02020005 FENSRZKRANTRCP-UHFFFAOYSA-N 0 PG(34:1) 3.321359898 765.5509013 0 LMGP04010457 YIQBSYSBVXVBAC-JYMHUOGFSA-N 0 Phe-Arg_1 12.53865327 321.1799836 0 0 OZILORBBPKKGRI-RYUDHWBXSA-N 0 Phe-Asp 10.39662304 280.1057846 0 0 YZQCXOFQZKCETR-UWVGGRQHSA-N HMDB00706 Phenylbutyrylglutamine 4.164042835 292.1424128 0 0 XKQKXKRCMAJADR-UHFFFAOYSA-N HMDB11687 Phe-Pro-Pro 7.438237712 359.1845328 0 0 0 0 Phe-Thr-Ala 8.252032588 337.1636218 0 0 0 0 Phe-Thr-Thr-Tyr 9.42454912 530.2380265 0 0 0 0 Phe-Tyr 5.427155105 328.1422662 0 0 0 0 PI(20:1) 4.311217948 626.3435161 0 LMGP06050019 ZKGGMMGBNKHRSC-HRKIMKBESA-N 0 PI(22:0) 3.805682057 656.3900915 0 LMGP06050024 UBIJBCGVBZKHCX-PCSGVGAMSA-N 0 Pro-Arg 15.61132619 135.5823132 0 0 HMNSRTLZAJHSIK-YUMQZZPRSA-N 0 Proclavaminic acid_1 8.659980218 202.0954161 C06658 0 NMCINKPVAOXDJH-VDTYLAMSSA-N 0 Proclavaminic acid 12.61647998 202.0954362 C06658 0 NMCINKPVAOXDJH-VDTYLAMSSA-N 0 psicoselysine_1 16.75065832 308.1586793 0 0 BFSYFTQDGRDJNV-ONJAQYSBSA-O 0 psicoselysine_2 21.13381317 308.1583777 0 0 BFSYFTQDGRDJNV-ONJAQYSBSA-O 0 Pyridine-2,3-dicarboxylate 15.34830277 167.021831 C03722 0 GJAWHXHKYYXBSV-UHFFFAOYSA-N HMDB00232 S-6-methylthiohexylhydroximoyl-L-cysteine 4.34282223 280.0914822 0 0 0 0 Sanguilutine 11.33263253 393.1578783 C12228 0 QXVJDCUNQFSDBQ-UHFFFAOYSA-N 0 Ser-Arg_1 16.28603765 261.1439054 0 0 0 0 Ser-Arg 16.93939737 261.1436465 0 0 0 0 sn-glycero-3-Phosphoethanolamine 15.17586878 215.0560567 C01233 0 JZNWSCPGTDBMEW-RXMQYKEDSA-N HMDB00114 S-Sulfo-L-cysteine 16.99972313 200.9764585 C05824 0 NOKPBJYHPHHWAN-REOHCLBHSA-N HMDB00731 Sucrose 14.89007849 359.1426011 C00089 0 CZMRCDWAGMRECN-UGDNZRGBSA-N HMDB00258 Temurin 10.57138542 224.0909227 0 0 QGDOQULISIQFHQ-UHFFFAOYSA-N HMDB04328 Thr-Arg_1 15.34144232 275.1594733 0 0 0 0 Thr-Arg_2 15.84030516 275.1594458 0 0 0 0 Thr-Cys 12.12812848 222.0676117 0 0 0 0 Thr-Pro-Pro 11.29152417 313.1634295 0 0 0 0 Trp-Ser 8.743893527 291.1217817 0 0 0 0 Trp-Tyr-Tyr 11.90002765 530.2163361 0 0 0 0 Tyr-Glu-Glu-Glu 13.50392329 568.202019 0 0 0 0 Tyr-Tyr 7.682814362 344.1369653 0 0 JAQGKXUEKGKTKX-HOTGVXAUSA-N 0 Uridine 13.92241966 244.0694539 C00299 0 DRTQHJPVMGBUCF-XVFCMESISA-N HMDB00296 Val-Arg_3 13.06297978 273.1800537 0 0 0 0 Val-Arg 13.84729619 273.1801681 0 0 0 0 Val-Asp-Ser 13.53354746 319.1379922 0 0 0 0 Valclavam 7.470215908 329.1584972 C06668 0 YCGXMNQNHBKSKZ-YNWZBRBLSA-N 0 Val-Gly-Arg 13.48720392 330.2017578 0 0 0 0 Val-Gly-Pro_1 12.85223079 271.153125 0 0 0 0 Val-Pro-Arg_2 10.22790718 370.2327318 0 0 0 0 Val-Pro-Ser 15.36786205 301.1637653 0 0 0 0 Val-Pro-Tyr 5.544072288 377.1947919 0 0 0 0 Val-Tyr_2 5.839716695 280.1421063 0 0 VEYJKJORLPYVLO-UHFFFAOYSA-N 0 Val-Val-Arg 10.28540274 372.248481 0 0 0 0 Vomicine 14.93737765 380.1733818 C09255 0 ZMTYENXGROJCEA-LNKPQSDASA-N 0 METABOLITES_END #END