#METABOLOMICS WORKBENCH Ghizal_20251012_212707 DATATRACK_ID:6556 STUDY_ID:ST004290 ANALYSIS_ID:AN007133 PROJECT_ID:PR002709 VERSION 1 CREATED_ON October 14, 2025, 3:19 pm #PROJECT PR:PROJECT_TITLE Deconvolution of the on-target activity of plasmepsin V peptidomimetics in P. PR:PROJECT_TITLE falciparum parasites PR:PROJECT_SUMMARY Plasmepsin V (PMV), an essential aspartyl protease, plays a critical role during PR:PROJECT_SUMMARY the asexual blood stage of infection of Plasmodium by enabling the export of PR:PROJECT_SUMMARY parasite proteins into the host red blood cell. This export is vital for PR:PROJECT_SUMMARY parasite survival and pathogenesis, making PMV an attractive target for PR:PROJECT_SUMMARY antimalarial drug development. Peptidomimetic inhibitors designed to mimic the PR:PROJECT_SUMMARY natural substrate of PMV have demonstrated potent parasite-killing activity by PR:PROJECT_SUMMARY blocking protein export. While these compounds have been instrumental in PR:PROJECT_SUMMARY validating PMV as a bona fide antimalarial target, inconsistencies between their PR:PROJECT_SUMMARY biochemical potency and cellular activity have raised questions regarding their PR:PROJECT_SUMMARY precise mechanism of action. In this study, we employed chemoproteomic PR:PROJECT_SUMMARY approaches, including solvent induced protein precipitation and intact-cell PR:PROJECT_SUMMARY thermal profiling, to demonstrate PMV target engagement by the peptidomimetics. PR:PROJECT_SUMMARY To further support these findings, we generated parasite lines exhibiting PR:PROJECT_SUMMARY reduced sensitivity to peptidomimetics. Through whole-genome sequencing of these PR:PROJECT_SUMMARY parasite lines, a single nucleotide variant within the pmv gene was revealed. PR:PROJECT_SUMMARY This mutation was later validated using reverse genetics, confirming its role in PR:PROJECT_SUMMARY mediating resistance. Together, these data provide strong evidence that the PR:PROJECT_SUMMARY peptidomimetics exert their antimalarial activity by directly targeting PMV. PR:PROJECT_SUMMARY These findings further support the potential of PMV as a validated and promising PR:PROJECT_SUMMARY target for future antimalarial drug development. PR:INSTITUTE Monash University PR:LAST_NAME Siddiqui PR:FIRST_NAME Ghizal PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia PR:EMAIL ghizal.siddiqui@monash.edu PR:PHONE 99039282 #STUDY ST:STUDY_TITLE Metabolomics characterisation of Plasmodium falciparum response to plasmepsin V ST:STUDY_TITLE peptidomimetic inhibitors - 5 hour treatment ST:STUDY_SUMMARY 3D7 Plasmodium falciparum parasites were treated with plasmepsin V peptidometics ST:STUDY_SUMMARY (5h) to check for pertrubation of metabolism. Following treatment, parasites ST:STUDY_SUMMARY were harvested and metabolism analysed. It was observed that following 5 h ST:STUDY_SUMMARY incubation, parasites changed their peptide signature and was concluded that ST:STUDY_SUMMARY these inhibitors may perturb peptide metabolism. ST:INSTITUTE Monash University ST:LAST_NAME Siddiqui ST:FIRST_NAME Ghizal ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia ST:EMAIL ghizal.siddiqui@monash.edu ST:PHONE 99039282 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Plasmodium falciparum SU:TAXONOMY_ID 5833 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - P_E23_I_024_1_1_a Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_1_1_a; treatment=WEHI-024-0.9uM-5h_1 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_1_2_b Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_1_2_b; treatment=WEHI-024-0.9uM-5h_2 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_2_c Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_2_c; treatment=WEHI-024-0.9uM-5h_3 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_1_d Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_1_d; treatment=WEHI-024-0.9uM-5h_4 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_2_e Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_2_e; treatment=WEHI-024-0.9uM-5h_5 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_3_f Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_3_f; treatment=WEHI-024-0.9uM-5h_6 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_4_g Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_4_g; treatment=WEHI-024-0.9uM-5h_7 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_5_h Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_5_h; treatment=WEHI-024-0.9uM-5h_8 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_1_1_a Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_1_1_a; treatment=WEHI-601-0.9uM-5h_1 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_1_2_b Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_1_2_b; treatment=WEHI-601-0.9uM-5h_2 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_2_c Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_2_c; treatment=WEHI-601-0.9uM-5h_3 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_1_d Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_1_d; treatment=WEHI-601-0.9uM-5h_4 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_2_e Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_2_e; treatment=WEHI-601-0.9uM-5h_5 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_3_f Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_3_f; treatment=WEHI-601-0.9uM-5h_6 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_4_g Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_4_g; treatment=WEHI-601-0.9uM-5h_7 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_5_h Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_5_h; treatment=WEHI-601-0.9uM-5h_8 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_1_1_a Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_1_1_a; treatment=DMSO-1 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_1_2_b Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_1_2_b; treatment=DMSO-2 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_2_c Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_2_c; treatment=DMSO-3 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_1_d Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_1_d; treatment=DMSO-4 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_2_e Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_2_e; treatment=DMSO-5 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_3_f Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_3_f; treatment=DMSO-6 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_4_g Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_4_g; treatment=DMSO-7 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_5_h Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_5_h; treatment=DMSO-8 #COLLECTION CO:COLLECTION_SUMMARY Pf3D7 Plasmodium falciparum infected red blood cells (iRBCs) were grown in RPMI CO:COLLECTION_SUMMARY medium containing hypoxanthine and 0.5% (wt/vol) Albumax (Gibco). For the 5-h CO:COLLECTION_SUMMARY treatment, parasites were synchronised by double 5% (wt/vol) sorbitol lysis, 14 CO:COLLECTION_SUMMARY h apart and cultured for a further 52 h to ensure the experiment was performed CO:COLLECTION_SUMMARY on asexual early-trophozoite stage cultures ∼22-24 hpi. CO:SAMPLE_TYPE Blood (whole) #TREATMENT TR:TREATMENT_SUMMARY Parasites were adjusted to 6% parasitaemia and treated with (Walter and Eliza TR:TREATMENT_SUMMARY Hall Institute) WEHI-601 or WEHI-024 (0.9 µM) for 5 h. Following the treatment TR:TREATMENT_SUMMARY duration, parasites were harvested using magnet separation to achieve enriched TR:TREATMENT_SUMMARY trophozoite samples (>80% parasitaemia). Untreated controls contained equivalent TR:TREATMENT_SUMMARY amounts of dimethyl sulfoxide (DMSO; as a vehicle). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After drug treatments, metabolites of infected RBCs (iRBCs) were collected as SP:SAMPLEPREP_SUMMARY previously described (doi: 10.1128/AAC.01226-16), with minor modifications. SP:SAMPLEPREP_SUMMARY Metabolites of iRBCs in the 5 h treatments were extracted with of methanol, SP:SAMPLEPREP_SUMMARY respectively. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolite analysis was performed by liquid chromatography-mass spectrometry CH:CHROMATOGRAPHY_SUMMARY LC-MS using hydrophilic interaction liquid chromatography (HILIC) and CH:CHROMATOGRAPHY_SUMMARY high-resolution (Q-Exactive Orbitrap, Thermo Fisher) MS. Briefly, samples (10 CH:CHROMATOGRAPHY_SUMMARY μL) were injected onto a Dionex RSLC U3000 LC system (Thermo) fitted with a CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC column (5 μm particle size, 4.6 by 150 mm; Merck) and 20 mM ammonium CH:CHROMATOGRAPHY_SUMMARY carbonate (A) and acetonitrile (B) were used as the mobile phases. A 30 min CH:CHROMATOGRAPHY_SUMMARY gradient starting from 80% B to 50% B over 15 mins, followed by washing at 5% B CH:CHROMATOGRAPHY_SUMMARY for 3 mins and re-equilibration at 80% B, was used. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT A 30 min gradient starting from 80% B to 50% B over 15 mins, followed by washing CH:FLOW_GRADIENT at 5% B for 3 mins and re-equilibration at 80% B, was used. CH:FLOW_RATE 0.35 ml/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS with a heated electrospray source operating in positive and negative modes MS:MS_COMMENTS (rapid switching) and a mass resolution of 35,000 from m/z 85 to 1275. Sample MS:MS_COMMENTS injections within the experiment were randomized to avoid any impact of MS:MS_COMMENTS systematic instrument drift on metabolite signals. Retention times for ∼350 MS:MS_COMMENTS authentic standards were checked manually to aid metabolite identification. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalised ion counts MS_METABOLITE_DATA_START Samples P_E23_I_024_1_1_a P_E23_I_024_1_2_b P_E23_I_024_2_c P_E23_I_024_3_1_d P_E23_I_024_3_2_e P_E23_I_024_3_3_f P_E23_I_024_3_4_g P_E23_I_024_3_5_h P_E23_I_601_1_1_a P_E23_I_601_1_2_b P_E23_I_601_2_c P_E23_I_601_3_1_d P_E23_I_601_3_2_e P_E23_I_601_3_3_f P_E23_I_601_3_4_g P_E23_I_601_3_5_h P_E23_I_DMSO_1_1_a P_E23_I_DMSO_1_2_b P_E23_I_DMSO_2_c P_E23_I_DMSO_3_1_d P_E23_I_DMSO_3_2_e P_E23_I_DMSO_3_3_f P_E23_I_DMSO_3_4_g P_E23_I_DMSO_3_5_h Factors Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Ile/Ile/Val/Trp/Tyr 954242 1009858 0 0 0 0 0 0 1701668 1613209 4421319 1585654 2003270 1704388 1597237 1430702 0 0 0 0 0 0 0 0 a [4Fe-4S]+2 iron-sulfur cluster 163788 179440 0 0 0 0 22774 0 245468 238607 146316 62292 82288 127008 59702 84683 30885 56339 0 0 0 0 0 0 Ala/Ala/Ala/Pro 288025 277620 133530 0 0 0 0 0 433729 238157 546292 155518 190810 160313 141035 127448 58311 48904 256927 0 0 0 0 0 Gln/Thr/Trp/Pro 288942 273863 114741 49849 41722 52036 53760 45928 295341 284146 177267 61714 98249 67523 61025 69350 117166 115685 210312 17137 32294 16193 12906 0 Met/Ala/Gly 88010 81729 151976 109451 109119 90888 64794 97358 77685 86656 418848 119707 176100 113105 127246 84773 98273 123135 0 122641 111713 108161 108914 90185 Ala/Glu/Glu/His 3467577 3970644 2685533 652036 668528 719727 1528666 700372 4061345 3747543 2624601 1040604 767025 1179428 590182 967687 2274969 2351319 3855269 269093 252609 334345 196818 265726 Adenosine monophosphate 1397208 1371645 1200030 328790 340439 312853 288976 351081 1562160 1333234 2508240 325537 551621 671033 432808 551585 719729 922193 2078505 322029 299993 356410 264483 289839 Pipecolic acid 5969991 5037341 1959951 1641925 1465704 1360868 1378249 1449203 6177229 3924677 7658141 1805212 2150971 2094935 1694372 1533547 3693364 4618863 4653783 1523276 1446282 1288189 1237786 1386376 Alanine 209644 201502 405399 251224 236043 199420 120703 252257 246154 253280 995866 210503 331661 332889 245222 247543 233484 176838 579272 258644 197970 220659 212002 229367 Selenium Sulfide 268991 221199 160883 208304 156686 160034 183517 110651 219994 281628 452279 414908 218873 185528 147224 91446 283681 233466 355407 177000 166839 148011 86057 94202 Xylose 63064 64922 81974 76541 78933 78803 56058 63479 81011 58605 217237 108013 94564 115598 90493 91426 50619 43412 125220 62080 60159 105741 115283 103264 Nicotinic acid 110464 79966 111150 98610 104606 95429 124026 77802 105457 63894 210495 103382 248137 116467 114992 90246 59941 82327 202180 98785 81910 106257 100247 91976 L-vancosamine 810149 860647 555170 168830 157458 159841 161364 168558 755013 780340 1284025 231509 277287 220213 227738 212732 684898 686402 852249 220081 186122 203371 194374 182165 2-Hydroxy-6-ketononatrienedioate 300685 291075 111413 61170 58695 65516 74694 88701 284914 281732 159770 49793 65089 95218 54914 56463 197761 205522 116481 62047 59758 80752 67711 54259 6-Methyltetrahydropterin 239412 222509 461579 175747 165894 205745 303072 205756 250586 226940 644884 255776 228725 280275 184275 297239 233528 265524 448995 145801 224961 180251 195558 221633 1-Nitrohexane 485890 677714 1167548 546289 431279 462775 445425 399294 993824 368297 797384 453249 532190 785288 278772 473078 276321 482280 1318907 437643 251198 447936 359002 314361 Glycerophosphocholine 6779680 6956610 2646925 1423954 1541871 1265541 1366566 1453032 6831531 6608447 6778428 1373450 1783182 1737565 1409986 1207666 5376408 5251037 6238413 1375323 1191689 1268094 1207074 1186320 formycin A 184872 172876 141126 68773 32472 51261 48209 41767 184782 119026 155096 43808 73471 52606 41574 56182 86406 96804 245859 42302 29990 44658 33622 32733 N-acetyl-L-2-aminoadipate(2-) 94399 87382 221331 105515 104774 100247 101759 96248 87809 89849 406416 108126 109417 122506 104566 92459 72771 84378 291648 104646 103752 108820 95461 86783 Histidine 920578 950679 1057864 596451 586900 564606 508733 509765 904205 933569 1515324 631133 744268 703024 472752 487025 645721 695030 1774840 579137 476566 478804 414921 383438 Histidinyl-Leucine 418968 470705 706484 288991 331344 288526 218985 311993 447335 355578 306980 287411 392246 327380 235301 374678 250351 291364 1066511 131163 187194 152926 124326 129212 Pyridoxine 1120596 1194068 3023935 815883 744299 905082 1265742 730656 1819651 1062721 5406050 1330837 1355726 1423747 1079576 1521434 1197274 1237821 6301204 765695 1009121 883241 763694 880812 TG(14:0/14:0/22:1) 192519 187826 219833 86005 82533 73821 71498 94297 158718 181068 251403 130297 83639 68921 62593 52382 172144 194129 59540 99995 69191 98767 80787 91446 But-2-enoic acid 746535 729629 436590 313381 305446 313016 292954 295299 794417 595085 1366691 234834 301801 271680 221895 244453 504489 546603 883449 371706 327877 330068 323989 275692 Brunfelsamidine 130212 115314 181409 154556 154904 166509 175305 207836 111913 108542 360008 165576 224046 174589 167567 176382 78507 94840 356281 150611 162636 149319 165174 160151 Methacholine 267246 274000 277462 130164 156596 139452 126076 137924 238433 252742 642147 142322 169629 153136 164142 150708 251039 258708 501838 143448 129781 136966 156507 121943 Cys/Asp/Phe/His/Pro 1758993 2007681 1623690 1950400 1939731 2660575 2799754 2836302 1621717 2765169 3083102 2301792 2114454 1808628 2173373 2231047 2007267 1970555 2603289 1866705 1963240 1838243 2041279 1810373 Isoleucylproline 170842 160738 327785 171111 201589 159232 111968 133940 108396 124756 97401 124329 264053 151363 165590 143594 77388 70224 362138 102667 109067 115206 94768 120237 N3-hydroxyethylcytosine 1794922 1875348 1807766 1279429 1088902 934065 1096862 1069336 1530706 1821840 3272417 1287195 1617821 1610791 1081770 1237116 1401924 1323718 3990879 1241077 1123350 1033140 1035734 938779 Ala/Gly/Pro 153462 138712 146845 92093 102413 108649 80146 111706 106204 139051 138872 130042 172515 137655 127439 131391 81894 65550 306789 105330 110466 114134 108457 85661 Pro/Thr/Thr/Ser 263258 327264 292590 274948 311382 240869 337638 310499 263786 255024 260745 191918 216717 291587 252702 237777 222785 273194 265961 168312 239165 302550 178175 130818 Proline 13442919 13859851 22838450 8591228 8372011 7855880 10515752 7698909 16911620 11581712 33074272 10070846 12828395 13230433 9014028 12104374 9685255 11761911 47860584 8306886 8654318 7169347 6737087 7713106 Ala/Leu/Asn/Pro 637215 599179 526148 174119 160205 136721 137192 155326 621238 629078 470290 119431 184907 129430 112885 127715 344850 429882 1013819 83609 74680 71490 79447 78211 Monoethylhexyl phthalic acid 815085 2374843 845530 1568098 1134310 1511431 1680686 1044838 479835 402897 1541812 1952648 2462003 1348274 1616589 1095067 1369694 971125 1777446 1183191 1130992 1311326 1097662 1142034 Phenylalanine 2686658 3148805 5100122 2289567 2205780 1834394 2149872 1619120 3671905 2814759 6043467 2314077 2984693 2813687 1637067 2584407 1834297 1963735 9926729 1932366 2247349 1645569 1658067 1730196 His/Ile/Asn/Pro/Pro 409658 365433 653977 404754 359338 342777 375901 321552 304170 275640 547292 313671 384845 357668 320862 267952 222787 253550 1013443 227864 209010 221363 243646 179051 Gancaonin D 1052954 1194622 523524 230429 225392 211305 229986 210827 1158962 1162831 796219 257460 316826 296895 232530 233353 782453 985843 1240109 261147 228999 227466 224278 190314 N6-Acetyl-L-lysine 76394 57699 67550 52915 52186 41895 46940 49656 69468 58287 92642 40435 64436 55893 50539 42872 58135 52384 102436 45887 45946 60406 38599 41160 Longifolonine 245653 207586 201059 133511 156946 178940 121105 238527 208715 196571 200355 137643 161909 121404 162802 85232 134991 170865 261790 107472 76285 154156 119624 177129 5'-Methylthioadenosine 2881901 2598040 1189605 576217 346558 543033 593379 677270 1916183 1768213 1014098 568868 678125 666599 470801 724447 1653839 1420278 1561552 587690 530228 600791 531885 488316 Asn/Leu/Pro/Pro 2325166 2218835 2966029 1310746 1424130 1219390 1220606 1185798 2203354 1870689 2680920 950863 1213872 1159442 881664 1024205 1434526 1578634 4774850 686692 742582 698926 705151 699812 O-Phosphoethanolamine 137470 161301 106401 94343 70671 67366 81557 70915 180326 139136 245914 67396 71032 68301 53681 54028 129042 147230 170228 87741 82173 84218 61576 69626 Cys/Leu/Cys/Tyr 2765358 2816997 2483334 2191456 2700360 3848364 3542937 3788534 2185242 2743760 5012580 3071985 3057825 2866692 3852522 2762600 3478949 2764462 3458268 2535260 2783275 3030655 3029562 3101015 19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one 1777603 2363974 2433394 968696 1040682 1064141 1814566 653727 2219818 1686335 1655820 1150707 1159006 1453649 636936 1206388 1936537 1841110 2504575 1155633 823044 1086439 555713 727812 Febrifugine 814245 846314 768559 356050 397555 327141 312588 350771 836259 762649 546054 473496 619406 491653 406787 402876 451968 522373 1409145 410940 380000 410892 390540 352122 Viridiflorin 1185557 1107317 785486 246721 251213 223965 248818 255633 1304136 921204 1113032 264680 370587 361748 236481 297175 804695 806925 1662182 298143 286248 282760 295567 261356 Methionine 3604476 3748447 9382720 2477327 2562922 2550630 2835889 2241466 4404093 3288009 11413256 3611292 3632214 4109947 2592960 3257363 2463222 2831903 18757772 2222114 2391477 2013122 2128871 2310808 N-acetyl-demethylphophinothricin 107579 100320 135720 135585 107827 105561 105749 113461 139695 97156 114423 86344 159516 99799 103027 111267 100964 107215 144391 111008 98007 119105 99373 113492 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone 1410175 1428236 1973075 1725889 1715228 1774241 1858165 1844777 1285335 1563822 3533281 2017190 2067147 1726606 1591719 1715847 1276791 1660376 3312012 1794500 1597604 1889685 2091513 1626386 aminooctadecane-diol 1002839 795335 443590 332347 264481 166426 222917 196188 782618 870262 410059 185592 338717 274299 181856 161886 514132 727462 470166 269447 294008 316448 366514 229839 DG(20:0/14:1/0:0) 791524 865508 883428 652461 876733 1007227 903858 965094 821820 1032977 1463634 817914 767929 686608 871673 658587 1176715 976510 1278234 855521 834300 856985 592307 519971 3-acetamido-3,6-dideoxy-D-galactose 1214282 1168970 2282007 1231310 1616071 1128857 983301 1330878 1206432 889696 4214248 986579 1452848 1166513 919635 1189606 1047501 976079 4070652 1277884 1014810 1380893 1279431 1028040 Succinyladenosine 267581 203361 193470 104416 82643 91597 100773 91157 214102 198775 163717 58333 88762 110065 81832 89762 187184 164562 271777 81786 64082 96606 80725 64547 Glycylproline 180258 243538 245825 218372 190020 154752 178583 199715 180506 187755 298554 251528 334834 253762 243809 231702 137867 107895 471495 279706 276379 259592 248762 228653 Proclavaminic acid 156122 147600 232540 247078 262040 224469 220352 241169 129861 108772 289273 303491 376845 318411 274542 260655 100314 91327 405862 325884 301567 359783 290155 247953 PE(16:0/22:6) 633098 611936 655751 702791 560524 534564 514568 635166 502638 543548 808942 510051 636286 636479 544748 555281 425191 456792 923621 644207 519602 610106 616714 688935 Adenine 264247 263090 190164 76050 79362 88645 112320 90630 255631 175195 262603 75243 110180 86359 60354 72148 163376 167162 368927 98029 85265 102216 73154 76909 Exophilin B2 416720 528999 364424 365931 397611 498362 326669 511003 577511 452629 569420 396618 368539 262944 431466 319725 495595 500449 631496 388864 446598 331301 378420 335329 Dopa 428705 297986 313469 188352 283416 293649 118197 345001 245645 258676 351229 187504 273526 230609 4692 85585 164261 210750 321783 194657 229800 153512 215732 212054 SM(d18:1/24:0) 357006 292627 439300 272193 286466 233141 266560 248476 315695 277346 514933 225155 264792 282480 163025 206629 222207 279726 471900 270085 250531 292706 297071 263090 PE(14:0/18:0) 408905 443561 423052 352981 319725 269781 293405 292309 476205 363175 370720 208212 335337 353259 235938 305628 301025 440962 365509 363188 310876 332757 334631 319430 PS(52:0) 311444 306652 387802 217202 190557 166166 166193 172030 285898 291355 329564 133705 195714 175711 127597 177543 252965 241698 338187 211462 216475 170701 159423 205094 9,10-seco-5,7,10(19)-cholestatriene 483488 345907 423746 264852 289307 361537 337126 308273 611174 255607 316287 385469 648436 324196 223159 261102 342816 298924 494001 280020 607961 284244 479597 386230 creatinine phosphate 451713 460344 790084 400948 494854 431245 554901 591513 423362 401240 1165399 176349 541265 530355 428363 717013 259534 323428 1928730 342041 419329 404741 453715 471335 SM(d18:0/22:1) 668686 645818 840463 718540 839791 652942 589931 772988 612147 643803 966549 531046 705163 814206 576990 651591 662132 701927 680955 703229 813306 678116 820919 758980 4-Aminobutyraldehyde 550559 485387 600863 541316 571796 684247 531774 609372 732778 557349 742473 595126 578066 649872 559856 567901 550621 535337 839674 740029 604639 615341 708354 690939 NAD 17709662 19730760 18770112 6246435 6840890 6320633 7303462 6176028 16176095 22751900 20176598 4406866 7038646 6212105 4991791 5335644 11698524 14966958 37583148 6302687 5596552 6809447 4775687 5182469 Guanine 76074 67296 63595 56584 49240 47683 56433 46347 83330 65560 86570 57910 57104 82533 58062 63381 61476 70516 119490 75069 84284 51443 70698 60480 4-methylmorpholine N-oxide 5054583 5049377 6071852 3318924 3227820 3770935 3332374 2855549 5248570 4036098 6885682 3047738 3625630 3814928 2539854 3325135 3390498 3699650 11828425 3173425 3743077 2745498 3211354 3036276 xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 1546645 1758562 1963545 1568431 1599267 1410568 1684496 1641419 1745865 1362325 1764820 1354006 1513700 1544483 1224665 1382172 1244379 1237097 1907193 1653930 1690617 1587137 1798968 1639602 Tyrosine 4440971 4659722 8011891 3473283 3482476 3103900 3060309 2890510 5048855 4208655 8616916 2902212 3894657 3884419 2548056 3302272 2938510 3551830 15469273 3302674 3386263 2881981 2755465 2715582 SM(d18:2/24:0) 2212368 2376483 3207368 2908293 2919748 2791972 2446546 2961107 2437477 2286072 3861934 2111034 2791852 2614359 2404196 2750280 2138508 2111902 4131652 3050676 2778073 2824026 2982189 2874417 deacetylcolchicine 113060 128887 258599 80840 103897 110169 105099 80541 133215 96377 160644 28832 118284 100997 49848 111902 72340 92839 249121 110384 71817 88054 87441 93077 Stearoylcarnitine 265035 287045 540845 229326 244215 250934 221644 229062 253325 257203 942370 251347 277896 251495 197514 201121 217092 306432 1114267 284880 223115 198601 260712 267352 N-(tricosanoyl)-tetradecasphingadienine-1-phosphoethanolamine 573158 527901 653213 518589 560773 373351 438844 551394 534428 534664 714532 282053 496640 563403 369635 452005 461190 544662 817943 506179 508104 451437 508508 516515 SM(d42:3) 671367 701877 975253 883754 725134 706771 697299 767461 592668 678346 1174906 606806 753183 684139 567468 670909 576096 572552 1237667 733056 780982 765246 835360 768391 Cyclic ADP-ribose 2800968 2888692 3034873 979688 1068118 1009791 1266985 1018538 2397087 2602807 3168620 682390 1041912 1197578 841585 854106 1903261 2109868 5100873 1020896 1067285 1138313 798324 880183 Kyotorphin 420689 380622 172176 79687 88075 87899 93496 72304 359071 249443 270983 74301 114138 107596 93547 100946 284489 351775 456930 99488 76984 80229 87245 65144 N-(3-acetamidopropyl)pyrrolidin-2-one 85573 88081 129254 53739 57926 62241 57858 55205 96650 102832 181523 53853 75810 56433 48919 42871 69308 97312 271589 45405 65649 58623 64045 52730 Gentioflavine 228617 256689 253328 211048 198252 229847 139950 246616 164825 183865 453955 130920 225578 151683 112689 117216 203590 209102 341739 207609 164506 170409 232234 165946 Tryptophan 1113754 1047198 2598092 1052290 998072 941760 937007 850801 1280349 1130069 2667590 961839 1184942 1102850 746439 882188 746591 898612 4615200 1003501 989877 962616 916899 891904 Lysyl-Proline 1034468 1294810 1090847 848099 870826 751363 848906 753507 1015998 959195 1344087 1014254 1060936 1046672 818271 848591 740416 886442 2368379 1063938 1043429 984271 1008449 892796 Lotaustralin 477551 503928 744885 327672 335018 320853 354441 352291 377096 402261 1178399 258690 376031 338979 309770 271674 317694 354521 1577776 346451 315362 384797 300633 299538 3-Hydroxyisovalerylcarnitine 123243 111756 314373 148733 154188 131866 128910 154915 117514 131293 441196 129531 160663 120223 124938 130465 100342 93125 589528 158152 147403 150979 130822 134162 Isoleucyl-Arginine 138978 136446 101451 50513 54718 53673 63140 68470 100670 77849 157367 60395 75088 67398 59173 57642 109895 113279 227697 68048 53528 61648 48363 45175 5-Aminolevulinic acid 10375271 11259770 19946746 7884351 7402474 8454352 8324493 8138198 11704817 10020502 23571180 5581781 9840513 10091235 6767880 10174442 7995248 9541001 42569912 7265245 7644224 8197604 7014652 7416985 SM(d18:1/16:0) 661747 584458 614559 723115 632438 592347 618704 654709 701900 340405 756267 606579 648419 654560 598179 617872 553973 582874 616856 763107 733237 682942 815297 731387 PC(16:0/22:2) 2466592 2693491 2447707 1847131 1975763 1694330 1691888 1799541 2539566 2576309 2667317 1400732 2004391 1890169 1352067 1789449 2248224 2655579 3520600 2106989 1813880 1884705 1972287 1856216 SM(d16:1/24:1) 312362 335554 388173 344763 412913 398128 302210 400591 284277 317986 517083 279885 388607 362157 374891 337948 284830 318323 569520 419335 371420 410203 404284 410302 Alanyl-Proline 8790737 9192332 10960517 6959013 7554476 6579740 5763598 7512001 6881129 7043144 12129555 6444509 8986652 7608548 6867389 6439611 4982500 5146938 22307284 8527686 7663084 7452869 7208237 6599719 PE(O-18:1/20:4) 732833 897223 1051800 857900 1015251 619937 777661 721280 835855 663048 1112063 654776 814066 766134 661870 805020 787260 921932 1213711 847938 808066 870575 857495 778358 3-Dehydrosphinganine 146969 226799 303702 221646 217050 221441 188119 216015 116865 147460 357199 159634 227459 190671 176089 175509 138830 148612 412116 192332 207248 196397 221060 229869 Thr/Ala/Pro 95452 88350 85713 64583 69434 65773 82121 57915 101639 68089 82223 61933 96599 87391 69166 79620 55449 72084 161341 97878 81881 81526 96866 81307 tyrosinal 144868 212389 179850 114987 93645 65662 124839 138957 129707 145960 270914 113003 166056 98933 105497 28210 95474 145621 352133 138167 123021 67620 130865 140262 Glutamine 113658792 120677864 156347088 86908616 90340144 84907656 101910544 80551208 98376864 98034384 156207520 71881648 95858328 96404184 73152696 84482152 86545264 89638848 269442400 91602888 91888280 86370016 72093784 86256424 LysoPE(18:1) 451792 533411 206927 206435 151030 124674 141918 148754 585213 442754 191946 70925 163861 147669 102819 134751 377382 439258 512914 147544 130874 183705 157680 127156 Asparaginyl-Proline 2203810 2254774 2538091 1833038 1681273 1691666 1699238 1753806 1974212 1840380 2254919 1637532 2551179 2066693 1701609 1886522 1273891 1394607 5481079 2175798 2120763 2018227 1872305 1756572 Ne,Ne dimethyllysine 49047 42734 87601 56562 46023 54147 48800 59675 45494 46128 137728 43811 45606 51447 40576 39552 33334 39837 208450 50732 46428 44245 46848 42833 Pantothenic acid 117912 114578 225513 128734 105747 86849 101952 93964 139173 96101 300177 81484 115854 110524 61609 136151 101963 117874 420758 130320 126476 99310 86641 104896 Glycerol 1-propanoate diacetate 180166 155285 123793 93016 93284 80099 86129 106998 166011 140856 108669 79069 115048 102217 88566 91588 131324 140431 250455 108490 101548 111921 90006 84456 PC(12:0/20:1) 5262676 5071143 4930494 3448756 3850798 3105217 3252393 3442072 4624793 4563932 4648693 2532360 3196503 3012987 2937081 3145408 3889885 5021615 6438388 3464635 3256430 3147208 3847853 3664861 PC(16:0/16:0) 208188 187892 231705 112920 110090 205062 94468 115919 172227 181289 235855 88785 107575 119149 84276 90683 142981 178868 365101 109416 102800 108335 120128 112272 SM(d18:1/18:0) 575961 583923 741770 534864 645879 572600 492182 584690 548766 576637 681012 395872 559343 591847 420581 497913 546987 588728 891066 556316 609609 526458 688157 507410 6-chloro-3-hydroxypyridine-2,5-dione 153307 155273 211857 113404 106718 100745 112966 99283 179316 107617 156305 48815 116804 103279 82239 104676 109543 111214 311180 119213 102107 88770 112926 85730 N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine 72052 82555 152149 36342 54672 46652 46455 52602 76948 65709 109759 35069 47793 49261 39517 49916 73186 61038 222098 48232 36985 43662 30807 34277 gamma-Glutamylcysteine 302344 380254 211463 91833 82710 88096 191109 89725 273249 293139 87038 45908 95978 136618 100612 155870 190976 223445 378618 112846 107064 150400 104671 113933 Ile/Lys/Pro 793398 812376 1027069 410484 422549 390294 419378 429859 646473 725520 1478551 347100 483335 408636 338090 325258 532088 636901 2245051 441567 425318 441832 423943 382448 N-Acetyllactosamine 226999 249557 214755 110624 108313 88352 102423 108314 221984 199753 289305 76128 118924 87416 75975 93294 171838 196366 478366 102244 119916 88109 106554 91270 gamma-Glutamyl-gamma-aminobutyraldehyde 4318956 4239054 3766535 3446433 3392066 2956075 2920429 3267474 3965954 3789109 4352768 3011041 3871000 3180832 2726829 2791407 2982016 3573140 8294716 3563610 3626808 3493912 3556498 3170331 Picolinamide 2863750 2200398 1524198 704401 600511 576375 1109559 714357 2602357 1423401 1211277 989295 1223936 929078 491275 667735 2032725 1882782 3016484 901131 1029227 967924 572494 751237 CMP-N-trimethyl-2-aminoethylphosphonate 493532 513538 343005 160857 156976 164957 157473 161632 453007 423778 333369 96647 189550 177180 117363 166983 358841 377578 718236 153409 144513 174308 186639 179783 benzalkonium 203826 214810 107231 60292 70500 74729 313923 74701 238251 183185 102648 67635 68545 91327 72879 51266 144991 178366 242845 105416 120149 73040 62805 98894 PS(18:0/18:2) 2752522 2723531 2787773 2309670 2228193 1824170 1894627 1905781 2983623 2347841 2216760 1431083 1989190 1971314 1331082 1835667 1937717 2432195 3525777 2109105 1992730 2255738 2177557 2479157 6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 732940 654191 910378 371283 356512 305164 284814 363324 579799 500219 402746 351657 514215 434004 323195 342076 456865 419593 1676886 312865 275308 330201 304207 279332 Threonine 2269988 2224853 3898824 2303361 2242970 2280441 2241410 2457829 2316168 2214914 3455681 1513272 2637345 2313813 1854801 2372105 2121797 2140466 7405129 2202374 2141532 1900220 2007882 2049637 Isoleucyl-Asparagine 121382 110965 244897 133666 160974 90108 122281 111002 100357 133761 80395 122663 163196 155530 98992 102871 71407 74885 407206 126460 107907 111935 119776 109141 Arg-OEt 129155 133284 163492 89039 82875 79711 71913 91564 134819 125333 223475 71699 90070 75448 62650 68188 89970 97209 403582 85790 88909 85154 76971 81021 Cholesteryl acetate 413007 515204 441306 345830 322970 292870 328295 351590 322290 457078 640565 270880 250576 311776 267606 284850 371980 414064 876281 345943 288539 348407 354727 353072 9'-Carboxy-alpha-chromanol 493369 399284 1971475 956905 926859 774686 765230 859256 487365 513777 1826272 771772 877939 991811 809261 849097 454414 655145 2896538 898301 896890 836923 1067979 831709 Arginine 4012908 4036610 7386599 3455592 3346318 3564621 5043015 3501253 4747769 3384922 8188098 3588270 3745500 4465756 2884770 3960136 3310495 3379773 16640059 4467796 3699805 3766354 3347285 3465592 aminocaproamide 1766104 1791270 1790685 1393885 1440714 1343826 755079 1495528 1689057 1564988 2787891 1001780 1306911 940780 1022109 865837 1126030 1316481 4106108 1407866 1346591 1340321 1445043 1367004 Phosphodimethylethanolamine 104373 100628 105086 25081 44701 45395 23352 46384 92861 118074 183841 27546 36733 23509 23385 43910 60910 69205 335824 41988 45705 49024 22449 44410 Glutamylproline 4308210 4235677 4032791 2596310 2578614 2325784 2522673 2326665 3491961 3469217 3245837 2283627 2817962 2800622 2144719 2152868 2599727 3221482 7763829 3003166 2630507 2922239 2623923 2519666 Ornithine 729825 704258 1154229 410579 427858 401585 440614 379122 688517 594821 1642142 317833 398772 392969 307086 321818 686029 602277 2397146 442305 399012 400318 388642 365728 LysoPC(P-16:0) 492075 454952 331401 188925 236237 203251 183667 207899 591129 470945 292193 122010 181446 187811 146786 136851 418232 531621 710794 160695 175198 190509 219879 188274 Aspartyl-L-proline 12426045 13004068 8839229 6566380 6518693 6317611 6375347 6791169 10718949 10209637 7648276 5557441 7843861 6738184 5746051 5816417 8266014 9980793 19871340 7592719 7055898 7585638 6977194 6409714 Ala/Val/Gly/Pro 498874 515253 605897 213217 182898 172676 175689 166108 525809 334191 593185 143098 144902 158265 127601 99821 262279 325177 1388598 148107 147581 106910 126027 110508 Asp/Val/Pro/Ser 2240607 2381227 1992649 1243677 1195804 964503 1144917 1022479 2185358 2037423 1881751 936165 1199068 1087157 815598 953943 1468406 1684378 4546227 1364094 1153146 1229515 1313956 1146596 N6,N6,N6-Trimethyl-L-lysine 2558631 2623634 3726963 1800457 1753635 1623348 1723761 1993727 2300110 2125121 6091013 1408669 1803685 1662595 1177356 1337819 1666911 1864825 10066964 1863308 1881731 1827309 1815298 1724204 Dethiobiotin 396788 468827 901317 322369 305274 278693 265136 287495 349130 398566 402355 274310 434255 339951 284767 291750 279444 275217 1695958 296206 253277 274387 243581 257109 gamma-Glutamylglycine 73396 88704 86593 32237 29195 30769 24739 24004 72218 45136 36043 16609 32048 32818 23101 15484 31525 35798 139010 33004 23513 31629 30312 30652 1-octyl-2-octyl-sn-glycero-3-phosphocholine 272276 261990 240250 124314 143906 108836 107028 123735 284711 251243 192900 90280 127348 106161 66593 101605 210148 218506 452752 121574 120725 149372 180906 133006 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-2-methyl-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid 204434 148184 231474 219148 215097 192329 195196 267631 218863 132325 269521 138030 242472 185687 132275 158114 131651 162466 348034 295543 252878 251279 239868 239232 (2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 42584 51771 157849 34398 34834 26796 32582 34618 40489 41922 81542 29532 38064 35382 27471 20297 29597 29739 190418 42550 29806 31700 26509 30024 Oxidized glutathione 392878 439862 1432028 212472 213831 278272 471096 244668 419345 323205 828938 265941 241748 400474 262137 458717 350629 405925 2405305 205419 177994 298299 159666 198783 DG(20:1/16:1/0:0) 5138338 5837232 7408215 4209275 3875262 3202362 3394633 3678743 5080737 5335607 5158407 2017560 3799331 3045572 1913376 3133349 4368678 5246406 10548053 3544633 3568775 3887014 4349415 3476037 Lysyl-Valine 263503 264310 473253 186980 182083 174921 189822 206970 221196 237686 609866 143640 188343 173932 141252 136273 179187 220190 1141133 180390 185533 201147 179874 172071 Glucose 1495284 1214748 2435653 1314428 1018118 1050155 1093182 912783 1529437 1300596 1893327 835120 1287188 1011628 817436 766710 1420423 1311696 4875337 1175652 966512 1122535 979981 686330 Ile/Gly/Ser 203747 180181 196647 91919 105467 116971 98712 94556 196776 161894 233390 53266 82308 86390 66182 85750 138205 188705 442878 123538 106287 93828 100891 93799 Glycerophosphoglycerol 64441 50372 112403 67096 54760 50346 50487 49971 60995 49263 72876 52225 62842 77870 43130 44644 43005 44109 183322 84645 65956 70931 67190 62650 Thiamine 374700 347768 470229 185181 189339 177173 180653 180688 335048 313196 474985 149954 187357 180804 148502 146461 255301 286722 1043243 206058 211465 208889 206793 179994 Glucose 6-phosphate 137697 127525 143053 83180 77923 80292 89736 72449 131160 110236 75222 51436 65092 77339 46364 59645 114839 126161 258490 76911 64639 81559 58254 57828 3'-Methoxyfukiic acid 91655 95401 126894 60982 61428 53468 52506 76761 64009 25294 112484 33574 60145 44115 51843 41703 65380 54509 194073 54092 57183 60096 64300 51664 6,7-Dimethyl-8-(1-D-ribityl)lumazine 754467 786926 889113 435960 389019 402632 441166 400431 656038 618379 908672 320161 409694 424951 284239 358336 514953 649222 2263829 450116 430249 470598 410219 426360 psicoselysine 101134 104158 158534 62152 52275 54649 77650 59749 99158 96445 141369 59575 72180 80294 51425 63892 83069 92508 405954 74548 76515 72729 66584 66032 Prekinamycin 247928 242072 467805 118452 129798 115022 195768 112229 245926 173641 261854 95006 126944 130749 94497 107251 159406 185587 818889 123557 119847 132347 99043 107067 3-amino-2,3-dideoxy-scyllo-inosose 91769 137510 252657 87384 167363 92838 95441 86634 146807 81229 219202 85377 120192 94538 81094 81797 77811 71754 562289 152198 86747 130547 106276 99785 N-Formyl-L-methionine 219218 156477 359362 420055 463166 336052 174839 583058 165605 224399 427926 212830 357453 266358 334713 293501 166069 164398 555279 440040 474547 485978 547509 481444 Cys/Glu/Phe/Arg/Tyr 1828292 1726342 4565079 2397265 1982876 1386565 2195829 1107120 2175594 1455849 3182296 1222297 1734597 1826854 685247 1501683 1124146 1501500 9124051 1930162 1687343 1702725 1571102 1574644 Muramic acid 285443 269832 563764 266072 241945 233683 247373 270527 276013 267202 551233 206960 255907 219821 178979 209783 237612 282737 1434090 240399 263432 260519 243256 226275 Ala/Asn/Asn/Asp 65755 83982 128173 81814 74943 69075 55520 62462 55235 51183 107587 45985 63446 61354 55975 45698 49494 74675 279277 72518 52439 68511 65071 59582 Ala/Asn/Ser 106132 123222 184911 23234 22880 11535 23091 8328 88532 75818 34443 0 15689 22274 0 0 63329 68845 209625 12585 0 0 0 0 phenyl sulfoxide 194142 193907 529321 426476 542122 634563 595082 682176 182378 210413 242098 121120 482456 442048 453987 552462 230657 196676 558471 516790 620155 588348 861100 643224 Ala/Asp/Asn/Asn/Asn 307167 285698 471198 210661 218108 178915 248230 211053 217044 194644 285469 57235 168326 201746 103444 177138 129112 196325 1042656 156494 146899 227142 155335 173030 PC(14:0/20:1) 3720561 3823192 7744413 3993554 1768247 1557259 2355874 1656376 2616623 5117948 4713638 2642245 2097492 3772032 2183900 3058434 5144205 5103949 10753180 4273005 4037534 4160922 4370350 4064936 Ala/Leu/Asn/Ser 114534 66259 140427 62379 52483 48196 43904 68779 88037 60533 127440 52537 55825 26891 23156 42975 71007 54430 395907 51082 52444 54613 51361 42284 Lysopine 94265 90195 221325 36504 38548 38805 40490 27743 89783 61210 81754 23637 35002 39962 31321 23237 61641 61699 463092 41877 36641 32458 24610 24045 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY Ile/Ile/Val/Trp/Tyr 4.115269071 709.4152204 0 0 0 KTPRBXPVSCKPOR-MLQIYEICSA-N a [4Fe-4S]+2 iron-sulfur cluster 14.25237457 354.6514878 0 0 0 YEAYMLBNRJYVPB-UHFFFAOYSA-N Ala/Ala/Ala/Pro 9.949855607 328.1742795 0 0 0 IZXURCUWTGEUAM-XKNYDFJKSA-N Gln/Thr/Trp/Pro 8.154341352 530.2485098 0 0 0 KGMXWXYDOSRHCN-OGVCVMLHSA-N Met/Ala/Gly 12.27690554 277.1093641 0 0 0 GAELMDJMQDUDLJ-BQBZGAKWSA-N Ala/Glu/Glu/His 15.79397558 484.1920506 0 0 0 RNHYAZHWJPLGBE-BQUFFADESA-N Adenosine monophosphate 13.53580476 347.0629679 C00020_D06299 HMDB00045_HMDB0000045 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N Pipecolic acid 11.99940816 129.0789379 Alanine 14.44106981 89.04766717 C00133_C00041 HMDB00161_HMDB01310_HMDB0000161_HMDB0062251_HMDB0001310 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N Selenium Sulfide 14.07672089 111.8883729 0 HMDB0015106 0 VIDTVPHHDGRGAF-UHFFFAOYSA-N Xylose 11.05118389 172.0348759 C00181 HMDB00098_HMDB0000098 0 SRBFZHDQGSBBOR-IOVATXLUSA-N Nicotinic acid 7.834067095 123.0319683 C00253 HMDB0001488_HMDB01488 0 PVNIIMVLHYAWGP-UHFFFAOYSA-N L-vancosamine 12.71705776 161.1050803 0 0 0 OIJZDPGKNVKVBL-YTLHQDLWSA-O 2-Hydroxy-6-ketononatrienedioate 14.08017618 234.014079 C12624 0 0 WCJYZUFKKTYNLB-ARITWGJRSA-N 6-Methyltetrahydropterin 9.8618023 181.0964522 0 HMDB02249_HMDB0002249 0 HWOZEJJVUCALGB-UHFFFAOYSA-N 1-Nitrohexane 10.81652498 153.0765505 0 HMDB0013812 0 RPBWECFHDHMPJN-UHFFFAOYSA-N Glycerophosphocholine 13.85676089 257.1025174 formycin A 13.0799328 269.1121594 0 0 0 SIVHFRZJFCASNV-UHFFFAOYSA-N N-acetyl-L-2-aminoadipate(2-) 11.94834836 203.0795508 C12986 HMDB0062715 0 FTTGAAZKBNZDCZ-UHFFFAOYSA-N Histidine 18.10991464 155.069491 C06419_C00135 HMDB00177_HMDB0000177 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N Histidinyl-Leucine 7.852329458 268.1532782 C05010 HMDB0028889 0 MMFKFJORZBJVNF-UHFFFAOYSA-N Pyridoxine 7.83309477 169.0738494 C00314 HMDB00239_HMDB0000239 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N TG(14:0/14:0/22:1) 5.407069197 849.777883 But-2-enoic acid 15.0639679 86.0368064 C01771 HMDB0034439_HMDB10720_HMDB0010720 LMFA01030004_LMFA01030194_LMFA01030195_LMFA01030925 LDHQCZJRKDOVOX-NSCUHMNNSA-N Brunfelsamidine 14.45169134 109.0639752 C10133 0 0 QLILMARGWDFNHA-UHFFFAOYSA-N Methacholine 12.63211403 159.1258448 C07471 HMDB0015654 0 NZWOPGCLSHLLPA-UHFFFAOYSA-N Cys/Asp/Phe/His/Pro 10.43045778 617.227945 0 0 0 RGFDHAZPNCYYTD-SXYSDOLCSA-N Isoleucylproline 7.6499654 228.1473663 0 HMDB0011174_HMDB11174 0 BBIXOODYWPFNDT-UHFFFAOYSA-N N3-hydroxyethylcytosine 16.29670447 155.069479 0 0 0 ZAGKTYWNXIFDQK-UHFFFAOYSA-O Ala/Gly/Pro 12.62099163 243.1218068 0 0 0 MQIGTEQXYCRLGK-BQBZGAKWSA-N Pro/Thr/Thr/Ser 27.82284476 404.1912754 0 0 0 PTWJRTNIPCMZJJ-HAVMIZHYSA-N Proline 12.34809833 115.0633136 C00148_C00763 HMDB03411_HMDB0003411_HMDB00162_HMDB0000162 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N Ala/Leu/Asn/Pro 9.042345319 413.2272219 0 0 0 JUBJQIHBFFWWTL-CYDGBPFRSA-N Monoethylhexyl phthalic acid 4.019573199 278.1516008 C03343 HMDB13248_HMDB0013248 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N Phenylalanine 9.725579912 165.0790011 C00079_C02265 HMDB0000159_HMDB00159 0 COLNVLDHVKWLRT-QMMMGPOBSA-N His/Ile/Asn/Pro/Pro 11.06903218 288.1510104 0 0 0 CGTCYPRLJWYIJZ-LNZVJWDNSA-N Gancaonin D 12.95304406 384.1214106 0 HMDB0038396 LMPK12050263 UCKSAYIMWMIZQJ-QDEBKDIKSA-N N6-Acetyl-L-lysine 12.29688366 188.1160074 C02727 HMDB00206_HMDB0000206 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N Longifolonine 4.315867878 314.1265553 C09569 0 0 XUPKMHYGWVWELF-UHFFFAOYSA-N 5'-Methylthioadenosine 7.607561838 297.0891968 C00170 HMDB0001173_HMDB01173 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N Asn/Leu/Pro/Pro 10.29906558 439.2430536 0 0 0 KRRVNETWOIKMLT-AJNGGQMLSA-N O-Phosphoethanolamine 15.10684181 141.0191283 C00346 HMDB00224_HMDB0000224 0 SUHOOTKUPISOBE-UHFFFAOYSA-N Cys/Leu/Cys/Tyr 10.37119885 500.1768005 0 0 0 RRZUNEMZRLIYKH-QAETUUGQSA-N 19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one 31.24373159 350.242721 0 0 0 MRWIAFJLUOHGPO-IWQZZHSRSA-N Febrifugine 8.662820253 301.1424128 C10677 0 0 FWVHWDSCPKXMDB-LSDHHAIUSA-N Viridiflorin 16.05241848 398.1370887 0 0 LMPK12050292 LOFJXYSYEDFQAI-UHFFFAOYSA-N Methionine 11.19488449 149.0510425 C00073_C00855_C01733 HMDB0033951_HMDB0000696_HMDB00696 0 FFEARJCKVFRZRR-BYPYZUCNSA-N N-acetyl-demethylphophinothricin 14.48423452 208.0614098 0 0 0 LCUXJCWDRPBSJS-UHFFFAOYSA-N 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone 16.91947158 218.0192587 0 0 0 ZDUUJTSRZWILGW-UHFFFAOYSA-N aminooctadecane-diol 7.63770675 301.2981715 0 0 LMSP01080058 CILLLUONWCSDCK-BZSNNMDCSA-N DG(20:0/14:1/0:0) 3.69019929 616.5034541 3-acetamido-3,6-dideoxy-D-galactose 10.22957682 203.1155876 0 0 0 BZQFGDMOQWFULP-NXRLNHOXSA-O Succinyladenosine 14.65925482 383.107209 0 HMDB00912_HMDB0000912 0 VKGZCEJTCKHMRL-VWJPMABRSA-N Glycylproline 12.62090044 172.0847444 0 HMDB00721_HMDB0000721 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N Proclavaminic acid 12.97411666 202.0951824 C06658 0 0 NMCINKPVAOXDJH-VDTYLAMSSA-N PE(16:0/22:6) 3.804342279 763.5145144 C00350 HMDB0008946_HMDB08978 LMGP02010095 MPWUZHVZZKSTPV-MADBQMNMSA-N Adenine 9.096970721 135.0543869 C00147 HMDB0000034_HMDB00034 0 GFFGJBXGBJISGV-UHFFFAOYSA-N Exophilin B2 4.36209705 821.5494743 0 0 LMFA00000050 ZVVTTYZUVBRYKZ-UHFFFAOYSA-N Dopa 7.591728556 197.0689741 C00355 HMDB0000609_HMDB00609_HMDB0000181 0 WTDRDQBEARUVNC-LURJTMIESA-N SM(d18:1/24:0) 7.493059674 814.6917169 0 HMDB11697_HMDB0011697 LMSP03010008 QEDPUVGSSDPBMD-XTAIVQBESA-O PE(14:0/18:0) 3.624764288 691.5145277 C00350 HMDB0008826_HMDB08826 LMGP02011248 AUSLLMXXJBCZGL-PGUFJCEWSA-N PS(52:0) 3.579449417 1027.780863 0 0 LMGP03010041 DMBATYOPPCIICJ-YWPJBLNKSA-N 9,10-seco-5,7,10(19)-cholestatriene 4.963238689 368.3440296 0 0 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N creatinine phosphate 14.51273687 193.0253682 0 0 0 WGFPKVYOZXLIPN-UHFFFAOYSA-N SM(d18:0/22:1) 4.195311803 786.6611646 4-Aminobutyraldehyde 10.62961835 87.06835885 C02903_C00555 HMDB01080_HMDB0001080 0 DZQLQEYLEYWJIB-UHFFFAOYSA-N NAD 13.63421075 331.5544041 C00003 HMDB00902_HMDB0000902 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O Guanine 12.03837806 151.0493977 C00242 HMDB0000132_HMDB00132 0 UYTPUPDQBNUYGX-UHFFFAOYSA-N 4-methylmorpholine N-oxide 11.73287321 117.0789625 0 0 0 IRPGPGLVZOAFCU-UHFFFAOYSA-N xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10.51529646 98.08438446 0 HMDB0037787 0 DIHAURBCYGTGCV-UHFFFAOYSA-N Tyrosine 12.77990918 181.0739401 C06420_C00082_C01536 HMDB0000158_HMDB00158 0 OUYCCCASQSFEME-QMMMGPOBSA-N SM(d18:2/24:0) 4.042829424 812.6763881 0 0 LMSP03010081 DACOGJMBYLZYDH-GXJPFUDISA-N deacetylcolchicine 14.84103088 357.1568733 0 0 0 HFPMXDMZJUJZBX-AWEZNQCLSA-O Stearoylcarnitine 4.298547027 427.365841 0 HMDB00848_HMDB0000848 LMFA07070008_LMFA07070051 FNPHNLNTJNMAEE-HSZRJFAPSA-N N-(tricosanoyl)-tetradecasphingadienine-1-phosphoethanolamine 4.106485113 700.5508968 0 0 LMSP03020041 GHOYZKFJGQWFEZ-IGUKYYCESA-N SM(d42:3) 3.976458949 810.6621675 0 0 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N Cyclic ADP-ribose 13.62671541 541.061599 C13050 0 0 BQOHYSXSASDCEA-KEOHHSTQSA-N Kyotorphin 13.70033217 337.1750682 C02993 HMDB0005768_HMDB0029099_HMDB05768 0 JXNRXNCCROJZFB-RYUDHWBXSA-N N-(3-acetamidopropyl)pyrrolidin-2-one 20.56030935 184.1213715 0 HMDB0061384 0 OAUYENAPBFTAQT-UHFFFAOYSA-N Gentioflavine 4.34322795 193.0740377 C09962 0 0 GLNRAZLQBMAROT-UHFFFAOYSA-N Tryptophan 11.29687551 204.0899209 C00806_C00078_C00525 HMDB00929_HMDB0013609_HMDB0000929_HMDB13609_HMDB0030396 0 QIVBCDIJIAJPQS-VIFPVBQESA-N Lysyl-Proline 15.21139646 243.1581837 0 HMDB0028959 0 AIXUQKMMBQJZCU-UHFFFAOYSA-N Lotaustralin 12.50321723 261.1211774 C08334 0 0 WEWBWVMTOYUPHH-QHAQEBJBSA-N 3-Hydroxyisovalerylcarnitine 9.801613421 261.1572742 0 HMDB0061189 LMFA07070041 IGLHHSKNBDXCEY-UHFFFAOYSA-O Isoleucyl-Arginine 11.80299999 287.1956883 0 HMDB0028901 0 HYXQKVOADYPQEA-UHFFFAOYSA-N 5-Aminolevulinic acid 14.08488988 131.0582485 C00430 HMDB01149_HMDB0001149 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N SM(d18:1/16:0) 4.298935109 724.5498622 PC(16:0/22:2) 3.786904144 835.6064036 C00157 HMDB0007987_HMDB08019 LMGP01011472 YDPRTRLGCLYYCF-PCBXQKGDSA-N SM(d16:1/24:1) 4.104804766 784.645612 0 HMDB0011694_HMDB11694 LMSP03010071 FOULCGVQZYQEQM-DNXGLLHMSA-O Alanyl-Proline 11.37136369 186.1004742 0 HMDB0028695 0 WPWUFUBLGADILS-UHFFFAOYSA-N PE(O-18:1/20:4) 3.793370828 751.5522096 C00350 HMDB0005779_HMDB05779 LMGP02030003 URPXXNCTXCOATD-FXMFQVEGSA-N 3-Dehydrosphinganine 4.426166655 299.2822499 C02934 HMDB01480_HMDB0062571_HMDB0001480 LMSP01020002 KBUNOSOGGAARKZ-KRWDZBQOSA-N Thr/Ala/Pro 15.18701488 287.1482294 0 0 0 LVHHEVGYAZGXDE-KZVJFYERSA-N tyrosinal 4.691645612 165.0789919 0 0 0 DXGAIOIQACHYRK-QMMMGPOBSA-O Glutamine 14.833161 146.0690382 C00819_C00064 HMDB00641_HMDB03423_HMDB0003423_HMDB0000641 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N LysoPE(18:1) 4.425729788 465.3219554 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N Asparaginyl-Proline 13.36394286 229.1061443 0 HMDB0028739 0 GADKFYNESXNRLC-UHFFFAOYSA-N Ne,Ne dimethyllysine 21.14771423 174.13682 C05545 _C05545 HMDB13287_HMDB0013287 0 XXEWFEBMSGLYBY-UHFFFAOYSA-N Pantothenic acid 8.502607846 219.1107394 C00864 HMDB00210_HMDB0000210 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N Glycerol 1-propanoate diacetate 15.55523213 232.0951187 0 HMDB0031640 0 LVONJPHZHFUJEU-UHFFFAOYSA-N PC(12:0/20:1) 3.889407748 731.5456137 0 0 LMGP01011329 BUFPMOFUFXIVNG-YWTUKGCKSA-N PC(16:0/16:0) 7.041987347 733.5616455 C00157 HMDB0000564_HMDB00564 LMGP01010565_LMGP01010564 KILNVBDSWZSGLL-KXQOOQHDSA-N SM(d18:1/18:0) 4.113819068 730.5992119 C00550 HMDB0001348_HMDB01348_HMDB0062559 LMSP03010001 LKQLRGMMMAHREN-YJFXYUILSA-O 6-chloro-3-hydroxypyridine-2,5-dione 15.70105684 180.9543342 0 0 0 UHSNLTHAMWTIQQ-UHFFFAOYSA-N N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine 15.37979464 262.0451015 0 HMDB0060011 0 DJFUZUUKZXAXBZ-UHFFFAOYSA-N gamma-Glutamylcysteine 14.1328024 250.0620688 C00669 HMDB0001049_HMDB01049 0 RITKHVBHSGLULN-WHFBIAKZSA-N Ile/Lys/Pro 20.64729774 356.2420934 0 0 0 GLYJPWIRLBAIJH-XUXIUFHCSA-N N-Acetyllactosamine 13.16430185 383.142843 C00611 HMDB0001542_HMDB01542 0 KFEUJDWYNGMDBV-LODBTCKLSA-N gamma-Glutamyl-gamma-aminobutyraldehyde 11.49776969 216.110638 C15700 0 0 JZNLEPLZUABCSQ-UHFFFAOYSA-N Picolinamide 7.635872065 122.0479014 C01950 0 0 IBBMAWULFFBRKK-UHFFFAOYSA-N CMP-N-trimethyl-2-aminoethylphosphonate 13.92604167 472.1128068 C05674 HMDB0060072 0 RNUGPSIGKYHQNQ-OJAKKHQRSA-O benzalkonium 7.735180918 303.2926039 0 0 0 CYDRXTMLKJDRQH-UHFFFAOYSA-N PS(18:0/18:2) 3.612687501 787.535316 0 HMDB0012380_HMDB12400 LMGP03010031_LMGP03010876 AGTPCXBHIGMTEU-NREGDSCDSA-N 6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 11.88125941 226.1066271 C15522_C06486 HMDB12482_HMDB0012482 0 XHZMOKNFPZDZBZ-CNGBTNQNSA-N Threonine 14.28071502 119.0581908 C05519_C12317_C00188_C00820 HMDB04041_HMDB0000167_HMDB0004041_HMDB00167 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N Isoleucyl-Asparagine 9.570499965 245.1374357 0 HMDB0028902 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N Arg-OEt 21.28209534 202.1430212 C01404 0 0 AKGWUHIOEVNNPC-LURJTMIESA-N Cholesteryl acetate 3.774247642 428.3654572 C02530 HMDB0003822_HMDB03822 LMST01010245 XUGISPSHIFXEHZ-JUTJDYIZSA-N 9'-Carboxy-alpha-chromanol 3.865266673 390.2766488 0 HMDB12866_HMDB0012866 0 CUGVBZDXUTZXJO-GCIQOJCMSA-N Arginine 24.08290237 174.1116622 C00792_C00062 HMDB0000517_HMDB03416_HMDB00517_HMDB0062762_HMDB0003416 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N aminocaproamide 19.58708938 130.1105729 0 0 0 ZLHYDRXTDZFRDZ-UHFFFAOYSA-N Phosphodimethylethanolamine 13.5502279 169.0501472 C13482 HMDB0060244 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N Glutamylproline 15.19169054 244.1058072 0 HMDB0028827 0 YBTCBQBIJKGSJP-BQBZGAKWSA-N Ornithine 22.04968698 132.0898224 C01602_C00515_C00077 HMDB00214_HMDB0000214_HMDB03374_HMDB0003374 LMFA01100057 AHLPHDHHMVZTML-BYPYZUCNSA-N LysoPC(P-16:0) 4.37097613 479.337378 C04230 HMDB0010407_HMDB10407 LMGP01070004_LMGP01070006 HTZINLFNXLXRBC-CQLBIITFSA-N Aspartyl-L-proline 15.55882102 230.0901255 0 HMDB0002335_HMDB02335_HMDB0028761 0 UKGGPJNBONZZCM-WDSKDSINSA-N Ala/Val/Gly/Pro 9.458058929 342.1898947 0 0 0 WSMLXNLWOXQZKS-NHCYSSNCSA-N Asp/Val/Pro/Ser 9.736986869 416.1905531 0 0 0 BJKUVECUGXLVBW-ZPFDUUQYSA-N N6,N6,N6-Trimethyl-L-lysine 21.34578581 188.1525403 C03793 HMDB01325_HMDB0001325 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N Dethiobiotin 8.723346561 214.1314757 C01909 HMDB0003581_HMDB03581 0 AUTOLBMXDDTRRT-JGVFFNPUSA-N gamma-Glutamylglycine 16.12486728 204.0748414 0 HMDB0011667_HMDB11667 0 ACIJGUBIMXQCMF-BYPYZUCNSA-N 1-octyl-2-octyl-sn-glycero-3-phosphocholine 4.44906965 481.352942 0 0 LMGP01040084 PZEXYAMTFPIFJP-XMMPIXPASA-N 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-2-methyl-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid 9.758926246 471.168199 0 HMDB0133654 0 KQLIKUZHUAQIPE-UHFFFAOYSA-N (2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 16.37236662 272.0298436 0 0 0 ICIUJGMQSZZMJS-UHFFFAOYSA-N Oxidized glutathione 17.51903455 612.1508912 C00127 HMDB0003337_HMDB03337 0 YPZRWBKMTBYPTK-UHFFFAOYSA-N DG(20:1/16:1/0:0) 3.687417866 637.5638246 Lysyl-Valine 21.5568036 245.1737079 0 HMDB0028964 0 YQAIUOWPSUOINN-UHFFFAOYSA-N Glucose 16.98212967 197.090082 C00031_C00221 HMDB0000122_HMDB00122 0 WQZGKKKJIJFFOK-GASJEMHNSA-N Ile/Gly/Ser 14.65173452 275.1480793 0 0 0 LBRCLQMZAHRTLV-ZKWXMUAHSA-N Glycerophosphoglycerol 12.63843097 246.0502749 C03274 0 0 LLCSXHMJULHSJN-UHFFFAOYSA-N Thiamine 20.95143462 264.104267 C00378 HMDB00235_HMDB0000235 0 JZRWCGZRTZMZEH-UHFFFAOYSA-N Glucose 6-phosphate 17.54856553 260.0296809 C00092 HMDB0001401_HMDB01401 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N 3'-Methoxyfukiic acid 15.90911248 308.0512019 0 HMDB0029498 0 DDSGTDZCSPMYIM-UHFFFAOYSA-N 6,7-Dimethyl-8-(1-D-ribityl)lumazine 13.10614235 326.1224163 C04332 HMDB0003826_HMDB03826 0 SXDXRJZUAJBNFL-UHFFFAOYSA-N psicoselysine 21.0305595 308.1580764 0 0 0 BFSYFTQDGRDJNV-UHFFFAOYSA-N Prekinamycin 16.04782137 318.0646832 C12393 0 0 BAGDROTUZKHPHK-UHFFFAOYSA-N 3-amino-2,3-dideoxy-scyllo-inosose 10.74047564 161.0687078 0 0 0 FSUGCKMUTGKWIE-YGIVHSIPSA-O N-Formyl-L-methionine 14.82665009 194.0725113 C03145 HMDB0001015_HMDB01015 0 PYUSHNKNPOHWEZ-RXMQYKEDSA-N Cys/Glu/Phe/Arg/Tyr 10.52618154 716.2945841 0 0 0 MGIPWZNJSQXLGH-KEOOTSPTSA-N Muramic acid 14.36513098 251.1003157 C06470 HMDB03254 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N Ala/Asn/Asn/Asp 12.89325053 432.1602654 0 0 0 PYXRBYRGHIPIQC-XAMCCFCMSA-N Ala/Asn/Ser 16.69929936 290.1226441 0 0 0 FXKNPWNXPQZLES-ZLUOBGJFSA-N phenyl sulfoxide 13.2923337 202.0453859 0 0 0 JJHHIJFTHRNPIK-UHFFFAOYSA-N Ala/Asp/Asn/Asn/Asn 13.66441254 546.2040156 0 0 0 QWMIYHYJHXJQJR-WYCDGMCDSA-N PC(14:0/20:1) 5.508647036 759.5767333 C00157 HMDB07879_HMDB0007879 LMGP01011372 DMEBDXIQFIKNQR-OIJJMQLXSA-N Ala/Leu/Asn/Ser 14.39748219 403.2062331 0 0 0 MNTIKBSAXJQAGQ-NAKRPEOUSA-N Lysopine 16.79194648 218.1266208 C04020 HMDB0033675 0 ZZYYVZYAZCMNPG-UHFFFAOYSA-N METABOLITES_END #END