#METABOLOMICS WORKBENCH westcoastmetabolomics_20230725_142057 DATATRACK_ID:4185 STUDY_ID:ST002801 ANALYSIS_ID:AN004557 PROJECT_ID:PR001748 VERSION 1 CREATED_ON July 25, 2023, 5:27 pm #PROJECT PR:PROJECT_TITLE Investigation of metabolism in hypertrophic cardiomyopathy PR:PROJECT_SUMMARY We propose the use of targeted metabolomics to define the metabolic and PR:PROJECT_SUMMARY molecular pathways altered in 2 mouse models (R92W-TnT and R403Q-MHC) of PR:PROJECT_SUMMARY hypertrophic cardiomyopathy (HCM) that span the spectrum of human disease (heart PR:PROJECT_SUMMARY failure and sudden death), with the goal of identifying treatment targets. PR:PROJECT_SUMMARY Parallel targeted metabolomics studies will be performed in heart tissue and PR:PROJECT_SUMMARY plasma at rest and following inotrope stimulation. Since energy compromise is PR:PROJECT_SUMMARY expected to be most marked when the heart is subject to increased workload, as PR:PROJECT_SUMMARY is the case during high-intensity exercise or inotropic stimulation, we propose PR:PROJECT_SUMMARY metabolomics studies in heart tissue and plasma, at rest and following inotrope PR:PROJECT_SUMMARY stimulation. We anticipate that the results of these studies will allow us to PR:PROJECT_SUMMARY move forward with further investigations into specific metabolites of interest PR:PROJECT_SUMMARY as biomarkers, to be tested in HCM patients in future studies. PR:INSTITUTE University of California, San Francisco PR:DEPARTMENT Hypertrophic Cardiomyopathy Center of Excellence PR:LABORATORY UCSF Smith Cardiovascular Research Building PR:LAST_NAME Abraham PR:FIRST_NAME Maria Roselle PR:ADDRESS 555 Mission Bay Boulevard South, San Francisco, CA 94158 PR:EMAIL Roselle.Abraham@ucsf.edu PR:PHONE 415-502-3911 PR:CONTRIBUTORS Arpana Vaniya (avaniya@ucdavis.edu), Anja Karlstaedt (Anja.Karlstaedt@cshs.org) #STUDY ST:STUDY_TITLE Investigation of metabolism in hypertrophic cardiomyopathy ST:STUDY_SUMMARY We propose the use of targeted metabolomics to define the metabolic and ST:STUDY_SUMMARY molecular pathways altered in 2 mouse models (R92W-TnT and R403Q-MHC) of ST:STUDY_SUMMARY hypertrophic cardiomyopathy (HCM) that span the spectrum of human disease (heart ST:STUDY_SUMMARY failure and sudden death), with the goal of identifying treatment targets. ST:STUDY_SUMMARY Parallel targeted metabolomics studies will be performed in heart tissue and ST:STUDY_SUMMARY plasma at rest and following inotrope stimulation. Since energy compromise is ST:STUDY_SUMMARY expected to be most marked when the heart is subject to increased workload, as ST:STUDY_SUMMARY is the case during high-intensity exercise or inotropic stimulation, we propose ST:STUDY_SUMMARY metabolomics studies in heart tissue and plasma, at rest and following inotrope ST:STUDY_SUMMARY stimulation. We anticipate that the results of these studies will allow us to ST:STUDY_SUMMARY move forward with further investigations into specific metabolites of interest ST:STUDY_SUMMARY as biomarkers, to be tested in HCM patients in future studies. ST:INSTITUTE University of California, San Francisco ST:LAST_NAME Abraham ST:FIRST_NAME Maria Roselle ST:ADDRESS 555 Mission Bay Boulevard South, San Francisco, CA 94158 ST:EMAIL Roselle.Abraham@ucsf.edu ST:PHONE 415-502-3911 ST:NUM_GROUPS 2 groups of 2 (i.e., mutant vs control of two mouse models of HCM (R402Q-MyHC, ST:NUM_GROUPS R92W-TnT) ST:TOTAL_SUBJECTS 32 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - M503 Treatment:Control MHC RAW_FILE_NAME=180728aJKsa42_1 SUBJECT_SAMPLE_FACTORS - M438 Treatment:Control MHC RAW_FILE_NAME=180726aJKsa47_1 SUBJECT_SAMPLE_FACTORS - M440 Treatment:Control MHC RAW_FILE_NAME=180727aJKsa35_1 SUBJECT_SAMPLE_FACTORS - M447 Treatment:Control MHC RAW_FILE_NAME=180728aJKsa28_1 SUBJECT_SAMPLE_FACTORS - M485 Treatment:Control MHC RAW_FILE_NAME=180727aJKsa49_1 SUBJECT_SAMPLE_FACTORS - M487 Treatment:Control MHC RAW_FILE_NAME=180727aJKsa37_1 SUBJECT_SAMPLE_FACTORS - M499 Treatment:Control MHC RAW_FILE_NAME=180727aJKsa14_1 SUBJECT_SAMPLE_FACTORS - M492 Treatment:Control MHC RAW_FILE_NAME=180729aJKsa05_1 SUBJECT_SAMPLE_FACTORS - T515 Treatment:Control TNT RAW_FILE_NAME=180727aJKsa47_1 SUBJECT_SAMPLE_FACTORS - T518 Treatment:Control TNT RAW_FILE_NAME=180728aJKsa17_1 SUBJECT_SAMPLE_FACTORS - T520 Treatment:Control TNT RAW_FILE_NAME=180727aJKsa43_1 SUBJECT_SAMPLE_FACTORS - T522 Treatment:Control TNT RAW_FILE_NAME=180729aJKsa04_1 SUBJECT_SAMPLE_FACTORS - T524 Treatment:Control TNT RAW_FILE_NAME=180727aJKsa27_1 SUBJECT_SAMPLE_FACTORS - T544 Treatment:Control TNT RAW_FILE_NAME=180729aJKsa08_1 SUBJECT_SAMPLE_FACTORS - T545 Treatment:Control TNT RAW_FILE_NAME=180728aJKsa36_1 SUBJECT_SAMPLE_FACTORS - T547 Treatment:Control TNT RAW_FILE_NAME=180727aJKsa09_1 SUBJECT_SAMPLE_FACTORS - M504 Treatment:MHC RAW_FILE_NAME=180729aJKsa07_1 SUBJECT_SAMPLE_FACTORS - M439 Treatment:MHC RAW_FILE_NAME=180726aJKsa45_1 SUBJECT_SAMPLE_FACTORS - M441 Treatment:MHC RAW_FILE_NAME=180729aJKsa03_1 SUBJECT_SAMPLE_FACTORS - M500 Treatment:MHC RAW_FILE_NAME=180727aJKsa41_1 SUBJECT_SAMPLE_FACTORS - M483 Treatment:MHC RAW_FILE_NAME=180727aJKsa06_1 SUBJECT_SAMPLE_FACTORS - M486 Treatment:MHC RAW_FILE_NAME=180728aJKsa15_1 SUBJECT_SAMPLE_FACTORS - M540 Treatment:MHC RAW_FILE_NAME=180727aJKsa21_1 SUBJECT_SAMPLE_FACTORS - M498 Treatment:MHC RAW_FILE_NAME=180727aJKsa31_1 SUBJECT_SAMPLE_FACTORS - T519 Treatment:TNT RAW_FILE_NAME=180728aJKsa18_1 SUBJECT_SAMPLE_FACTORS - T521 Treatment:TNT RAW_FILE_NAME=180727aJKsa44_1 SUBJECT_SAMPLE_FACTORS - T523 Treatment:TNT RAW_FILE_NAME=180726aJKsa38_1 SUBJECT_SAMPLE_FACTORS - T525 Treatment:TNT RAW_FILE_NAME=180727aJKsa02_1 SUBJECT_SAMPLE_FACTORS - T527 Treatment:TNT RAW_FILE_NAME=180727aJKsa32_1 SUBJECT_SAMPLE_FACTORS - T540 Treatment:TNT RAW_FILE_NAME=180728aJKsa27_1 SUBJECT_SAMPLE_FACTORS - T542 Treatment:TNT RAW_FILE_NAME=180728aJKsa48_1 SUBJECT_SAMPLE_FACTORS - T546 Treatment:TNT RAW_FILE_NAME=180729aJKsa13_1 #COLLECTION CO:COLLECTION_SUMMARY Excision while the heart still beating and flash freeze within 15 seconds of CO:COLLECTION_SUMMARY excision CO:SAMPLE_TYPE Heart #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Ask Luis #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Restek Rtx-5Sil MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A NA CH:SOLVENT_B NA CH:FLOW_GRADIENT NA CH:FLOW_RATE 1mL/min CH:COLUMN_TEMPERATURE 50-330°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Mass spectrometer settings: A Leco Pegasus IV time of flight mass spectrometer MS:MS_COMMENTS is controlled by the Leco ChromaTOF software vs. 2.32 (St. Joseph, MI). The MS:MS_COMMENTS transfer line temperature between gas chromatograph and mass spectrometer is set MS:MS_COMMENTS to 280°C. Electron impact ionization at 70V is employed with an ion source MS:MS_COMMENTS temperature of 250°C. Acquisition rate is 17 spectra/second, with a scan mass MS:MS_COMMENTS range of 85-500 Da. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak heights MS_METABOLITE_DATA_START Samples M503 M438 M440 M447 M485 M487 M499 M492 T515 T518 T520 T522 T524 T544 T545 T547 M504 M439 M441 M500 M483 M486 M540 M498 T519 T521 T523 T525 T527 T540 T542 T546 Factors Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Xylonolactone 3726 3237 3608 3188 3026 4545 6084 2907 4856 3683 5233 3513 4425 3030 3814 4108 3417 2639 3132 4674 6399 3590 4020 3798 3354 4860 5416 5727 4456 2894 3251 4499 Xylitol 14113 10331 841 964 13289 16682 15132 10845 12111 14362 8727 11688 12431 15073 14181 13581 10131 15217 11467 14248 13108 14381 12956 14982 12399 17534 17795 19265 24319 24284 15405 25143 Xanthine 5271 18328 8061 8827 9915 7902 2586 3745 11344 4587 5901 3747 6790 2788 5601 7833 4713 27048 6909 4818 8866 6246 8469 5657 5144 14662 36479 23898 13913 9960 5007 5237 Valine 96375 170772 205398 125625 222222 231239 258209 92059 274539 226034 202772 115971 241964 93387 176458 237930 77986 281128 114371 314387 227323 311571 231882 286281 332203 378021 323810 279978 477080 162599 150278 132039 Uridine 63219 66446 43200 68354 53374 35496 74942 49421 47980 41186 49922 58524 55790 52299 54567 54030 53171 84958 73993 59833 54188 54695 62626 76064 41543 68625 75968 51608 60371 55105 48370 52437 Uric acid 1811 3825 2467 2743 2575 2226 3941 755 3181 2769 1377 1373 3245 1480 1888 3170 988 3934 2382 3618 3474 2184 3575 3842 166 4194 6256 1897 3314 3208 2155 2813 Urea 1322686 1671161 2402802 2281262 1876340 1877577 1852611 1646528 2603315 2145010 3402735 1937522 3029721 1620847 3907777 2280079 1991235 3840291 1139899 2424399 2266913 1755392 1858985 2814394 2852704 3743114 2989659 4551045 4184580 3408354 3822002 3217593 Uracil 45974 25823 19124 27344 36293 42003 38686 25975 42263 29327 18188 30548 30331 42264 48532 34322 35245 22837 24093 32683 34828 27024 21555 32381 40093 43820 45469 52947 61152 45559 49247 44825 UDP-N-acetylglucosamine 10527 8149 6170 7857 8161 7188 8457 7937 5037 6678 8638 6709 7904 6637 8642 7279 8428 3744 8305 4487 6528 10284 6457 9195 4703 10108 9307 11082 15281 10301 11619 13070 UDP-glucuronic acid 5252 3627 2730 4800 3107 3209 4374 4016 1774 2420 3313 3734 2555 4300 4955 2615 3666 6535 3614 3030 4014 3280 3179 3991 3246 3917 4831 5206 6223 4780 9195 6533 Tyrosine 45317 103846 71948 47707 61000 47861 109579 54831 140756 86572 73534 66401 110298 23910 38196 112127 46944 92270 24126 145585 113921 76926 75999 100196 96034 141154 96963 119071 119988 127210 102615 114055 Tryptophan 1613 4892 2990 1710 2586 3549 6092 1420 10823 2996 5286 1852 5311 11279 346 6465 16206 2020 1334 6342 7802 4499 3577 2859 2654 8141 5152 8108 7324 10352 7862 8748 Trans-4-hydroxy-L-proline 7547 5867 4192 10865 11533 11068 8723 6822 5191 4686 6830 4614 7276 13750 11421 5602 11851 6692 6011 5877 5651 5272 4609 7727 8475 9049 15908 13502 11949 25809 30703 16732 Tocopherol alpha- 12651 17552 17432 20816 25988 18915 16435 16431 20738 16263 2215 21256 21719 23455 25150 21293 41751 11714 20314 9717 27893 19867 2483 16444 19782 27728 19996 19130 21786 22910 32419 32060 Thymine 1325 2099 1948 2656 4982 3744 6670 4250 17439 2239 2603 4069 4639 3858 18535 3321 9709 2650 3146 2401 3033 2742 2219 3762 2647 3692 3629 2429 3376 4535 4153 3091 Threonine 115601 157232 162707 137269 180885 139143 18489 98644 161999 141509 153978 114237 203779 121584 175693 210436 132159 161447 114211 206685 168114 76258 170293 149925 279960 205743 170956 214981 202529 175917 152913 170151 Threonic acid 83385 75550 88199 110008 106701 100325 79273 97430 70666 77019 138477 88243 78807 100092 108680 61098 114029 52262 89615 66136 87854 78471 45458 76751 62523 127972 102535 138606 124969 123949 139989 164354 Taurine 6359386 4604427 8034761 6955914 10252731 8149898 6002556 6496583 4329248 6521447 8955290 7006582 2683078 6137876 6627719 5796039 7404249 9624712 7209504 4689909 5307545 5798330 6276506 9122345 6486143 6658496 4314336 6158386 7330279 6591085 5818448 4087489 Tagatose 4025 3190 3724 3452 1302 1416 4072 3540 2351 2396 6692 3285 2806 3055 3191 2524 9511 6643 5343 6896 4477 4023 4903 1806 3106 2159 5245 3649 6759 2612 1887 6949 Sucrose 3754 2882 2588 4403 4719 6916 286 4331 2231 2237 20844 3196 3079 3577 4146 3433 28290 7028 4777 12693 8815 5438 2710 1311 3004 2405 1338 1781 8141 2744 5617 5001 Succinic acid 166344 103410 100140 67718 84355 45949 38745 63816 62049 82493 90875 121318 117647 132928 106700 131217 55129 29517 66329 72779 20672 64626 68091 62472 40603 33079 25806 30792 32955 31046 53950 103843 Squalene 21557 31817 65050 61721 54218 42694 48881 30283 45335 45639 34732 27355 42770 50279 32489 32323 70962 19674 45235 23697 42815 47493 48267 31135 17251 21378 20732 21802 17799 31984 45683 29891 Sorbitol 7687 5181 7022 2789 9263 8799 5891 5823 7201 6742 18274 11068 7760 7676 11755 6754 24812 9362 9099 12985 3591 9431 1475 4138 8711 11429 5725 10788 13704 8837 14232 7466 Serine 403015 398421 189639 514879 384257 332342 456788 278440 217553 198100 292809 222739 389238 500485 520623 351412 411678 277186 339624 388979 431721 332530 226075 286474 817471 547812 484491 515303 435119 819937 1008028 577252 Salicylaldehyde 3928 1920 5133 6549 2214 9252 3883 4837 3262 3642 5511 5640 4243 7311 11975 3587 6631 2501 1889 3025 2796 4836 3463 5496 11089 4714 5447 6191 6580 5855 8237 10000 Ribose 1796 5839 7167 7793 8179 7797 8690 7911 4666 6111 8865 8927 7623 6620 9987 5245 9109 3090 7744 6046 7281 5977 7412 8111 3023 8606 12534 1511 9882 9183 9741 8928 Ribonic acid 5607 3058 2616 3257 4003 1795 6100 4970 4119 2056 1826 3269 3757 4777 2757 5043 3253 3946 4984 5310 4951 5675 4961 5949 7261 3749 2757 3686 4585 1430 1880 1264 Ribitol 6612 7405 5698 6429 4773 5807 5770 6159 4893 6696 6275 6241 6482 5572 5565 5265 5992 7313 5350 4929 6129 6184 3996 6332 4382 6071 7562 6302 7205 5554 5548 7244 Pyruvic acid 41919 65762 70113 38262 88230 90001 66127 37224 57254 55037 89502 42225 69599 56557 86201 58909 42177 81345 50485 49848 52380 55406 71250 76492 65096 74094 84581 106915 82463 58708 75035 65147 Pyrophosphate 632376 637214 1030510 631925 1177594 1238335 898151 689136 783927 913160 1056447 701798 991183 793210 521832 671699 1220396 383996 952692 726314 805507 1029019 1050740 843320 758554 865464 707603 927944 753398 286717 355602 431417 Pyrogallol 316 5185 362 396 356 1477 914 126 534 454 855 149 583 460 889 1481 455 7715 330 388 2080 394 966 411 232 351 13707 4146 507 235 344 322 Putrescine 5651 6656 5115 4423 4986 5150 13215 6670 5282 5899 8974 3938 6469 3581 3479 7064 5148 8815 4689 11302 9485 9156 7373 7940 8202 10087 5489 7262 10323 4901 6092 6505 Pseudo Uridine 7503 5133 5984 7598 5882 8209 2067 6992 7582 7510 5781 3977 7346 6015 5651 6793 6485 5366 5129 10161 8075 9170 10120 10967 6099 11677 6676 9398 8495 8429 5911 6095 Proline 11565 24716 24186 23523 50755 51410 77567 13881 28896 35133 52771 16648 37589 18482 22857 42939 28108 67491 13806 68492 28421 43599 48429 63985 96771 92768 87144 66572 145161 57851 56688 39883 Pipecolinic acid 1115 3025 4378 2062 3972 3991 6768 1317 4798 6288 5628 1263 3841 1843 2452 5653 1048 7669 1459 5459 3036 6794 5229 7640 4551 6139 5690 5871 8656 2663 1329 2236 Pinitol 1531 1445 1133 2289 1960 2486 1750 1416 1025 2182 3562 2354 1943 3111 4186 3691 2673 1926 1769 1854 1973 1775 1810 2416 2595 2096 3165 3914 3215 3453 5616 4643 p-Hydroxylphenyllactic acid 364 967 700 626 1125 915 1043 1007 985 437 907 1698 1066 148 1678 781 1558 693 1307 841 679 377 468 907 995 909 773 1040 667 1085 1210 1383 Phosphoethanolamine 5743 37300 15611 15348 12877 4412 35521 1423 24296 13202 4622 4935 32525 3222 2665 18191 4319 32618 4407 14518 40756 12672 23686 10008 3301 56786 107922 39800 20599 9547 2557 1796 Phosphate 17156 27842 109056 1865420 18278 2188030 93995 81658 10234 16727 1967983 1523975 11316 1624494 2207885 1364948 162330 12962 1900339 1393741 94734 16894 7584 77528 13814 6559 2267855 38675 16446 1510352 1745294 1468527 Phenylalanine 72312 59068 70810 69628 68949 68770 109230 65849 143548 68901 75069 74259 86092 61226 109359 93691 88207 92221 69253 111496 78139 104266 89820 87488 101400 109247 86364 94203 126439 119343 135061 120412 Pentonic acid 5598 3710 2822 3014 4003 1795 6286 5653 4345 4675 845 3269 4169 4919 1988 5040 3253 4206 4984 5340 5301 6106 5531 5995 7258 3749 1995 2799 4513 1430 2518 1264 Pantothenic acid 22119 12110 22341 26086 21681 20820 13778 21026 29049 20576 15745 21588 22593 25231 27021 17878 20482 14963 13089 15563 21306 14392 13734 23340 16352 8508 10124 13917 6810 12479 19480 1103 Palmitoleic acid 1934 1390 1923 3413 2375 1164 1185 1663 1996 1609 1994 1515 2680 1599 3569 1202 294 1347 2207 868 891 520 1505 877 1898 1254 2494 2829 1667 2099 2349 2795 Oxoproline 10754658 12035717 11416093 9567988 10551051 7788637 9725966 10614718 12315007 10965133 7788559 10552617 13682634 10098825 9382623 9209563 8854088 10300471 8980642 10258326 9880697 9564228 9489227 9600967 10722239 9002471 9536984 10281756 7025100 7608657 8396254 8343673 Oxalic acid 8816 6896 5757 7198 7508 3982 10929 8675 8266 7792 3479 5927 9364 9040 6646 6783 7215 8498 9006 12756 8614 10045 10207 12344 10082 9658 8610 11984 14571 11111 14133 10868 Ornithine 20695 37857 29603 9803 8964 6564 32994 29924 70565 54545 20024 11672 35761 3275 3315 65792 6774 15085 4640 62053 72187 59292 23785 26814 26895 20368 7216 9216 16991 12943 11435 13297 Oleic acid 60452 50695 44425 68115 66349 47355 37504 36456 55958 47633 50701 47425 57520 46910 71854 33232 54102 31408 35832 20194 23886 2155 28679 34815 6363 38880 61350 43747 49320 37644 63774 63642 Octadecylglycerol 978 3355 2103 1790 1774 2754 2991 2065 2190 2456 2391 1515 1587 1912 2200 1851 3368 1457 3021 1237 2354 3512 3595 1436 2515 5019 3928 2402 5645 1804 2329 2378 Octadecanol 1053 1134 1380 2539 1817 2038 1141 1484 942 1103 1352 1423 1509 1847 2472 1122 2008 2035 1563 604 1080 1464 1197 1407 771 1241 1742 2117 1933 1729 2234 1592 Noradrenaline 2692 2702 907 889 6331 1320 7955 2334 6680 7860 1008 939 5204 2045 1121 6513 1151 7072 2872 5851 5175 9393 9008 6306 8517 4406 679 645 1718 694 1272 877 Nonadecanoic acid 6236 7127 6840 9420 8529 6438 9623 4911 5871 5660 5770 6979 8492 8617 11609 5269 11175 6920 8638 4308 5909 4701 9180 5363 5718 8625 12402 7995 4204 8201 9546 9101 Nicotinamide 605526 580692 495958 389702 629563 301804 459633 427863 685320 498571 433307 560274 527237 451701 476540 516358 408664 697112 457942 506661 439942 433529 515059 486458 550190 386393 355677 415934 370016 187221 491688 436413 N-acetyl-D-hexosamine 1204 574 719 776 1221 1505 1310 979 761 685 1016 741 385 1134 945 628 1614 1031 825 1152 1046 1509 669 1376 1341 1948 2743 2658 3201 2568 1453 2252 N-Acetylaspartic acid 29277 9274 20211 34536 31979 17490 28913 20177 9858 13856 20994 20086 17161 25302 30150 18430 23855 11484 19032 25339 9802 22266 22847 27799 17498 18629 18468 22717 22056 34333 45751 21806 Myristic acid 17102 8371 11291 15300 13243 18581 9725 11048 12104 9273 12192 17294 13630 13639 27698 7778 12887 11412 15729 4381 5991 10923 10898 11202 9312 11697 14512 16391 13881 17449 27041 13663 Myo-Inositol 876863 449287 636120 754779 655002 507736 725733 705102 495926 523375 593906 420466 627076 707243 762959 572326 594384 454545 516017 531649 534974 577538 604617 598836 765629 1001780 1046429 1184101 1339922 1006109 1228965 1160342 Methylmalonic acid 10486 42191 64655 38982 81331 100964 82281 44357 44642 79830 79974 48733 79421 56063 80348 61468 65183 77104 57096 75576 62433 69699 106137 92107 79728 97316 74322 75560 123864 66971 102555 57350 Methionine sulfoxide 3106 6807 6647 2704 5212 4879 8091 3295 10850 5246 9822 2735 7084 2095 3495 6882 4816 4216 2245 9739 6867 4590 5336 3009 8759 11009 8054 5823 6132 4311 4031 2894 Methionine 74297 92722 56372 74625 99242 61568 137694 59051 116878 71142 100819 61788 103203 54626 96012 104737 116008 110740 67211 167790 114090 74436 86605 67231 213171 170124 88784 98280 163028 94474 129173 72352 Methanolphosphate 136514 328785 217897 343916 288976 192520 333398 185070 245822 102138 151268 136283 352906 164069 133509 228925 345053 191782 246223 117972 389691 141849 299919 213505 71890 274344 279946 436785 154369 404424 276450 283147 Mannitol 7010 7160 6450 7630 8082 8449 9186 8150 6918 5935 7902 8384 8308 8886 8548 2979 11284 10149 8049 9715 11252 8613 6760 8065 6231 6607 6847 6975 1366 5864 9088 7781 Maltotriose 5671 3721 5717 6933 4130 3984 39622 5883 4919 4819 3537 144 3116 158 2042 3411 251 5876 8620 12413 4601 9248 16199 8890 3823 9123 6277 5251 12727 5054 3418 186 Maltose 58715 52828 60799 63781 64491 73531 199894 57059 50509 30767 53462 55203 46220 51756 45785 31940 50806 55882 75362 84418 41443 64236 81475 61832 39654 68339 34547 54945 105295 46309 59178 86870 Malic acid 229735 203195 207636 204816 238684 182822 168481 196837 214730 213017 141528 213728 214161 207382 146117 200685 176012 135868 184581 179028 157356 205249 369924 179242 177466 144074 141696 142957 196275 144257 207210 168771 Lyxose 5126 5714 5189 5397 4733 8691 7917 5572 6376 4656 6529 4848 5573 8935 6392 5475 5056 4179 5994 5620 7489 4832 4426 5570 4421 6210 7107 7928 8414 8182 10573 10428 Lyxitol 3927 8750 11825 5868 12943 38962 15395 5550 15776 5705 13002 6967 16143 24273 19380 13985 6003 11155 20201 11777 11353 15909 14465 14340 3706 21787 14243 22994 24988 17410 21198 21006 Lysine 25435 46642 15285 7521 8749 3502 52817 30010 104080 54805 24311 8037 50978 2305 3701 54755 4810 25209 3497 74482 59517 57393 32102 20896 21580 16564 14452 12330 14896 13913 8822 8731 Linoleic acid 40823 53429 43075 53021 62655 42017 41437 29331 53297 40206 42888 38521 46321 37352 56339 37235 52222 29664 28347 16267 23010 23408 31449 28406 34609 32038 53635 32677 35616 5617 51016 41646 Lignoceric acid 1272 1000 2351 2945 1498 1628 2485 1447 1365 3009 1912 1264 1878 2418 2446 6696 3918 1533 921 4323 2506 1934 1728 1220 1381 1691 11075 2161 2273 2281 2087 2415 Levoglucosan 2756 19976 2654 2915 2796 2674 3542 2420 1252 1766 3193 4161 2630 3207 3649 2965 2937 29115 3564 2756 3947 2772 3177 3294 1699 4652 29969 9880 4138 2695 3604 4830 Leucine 186527 174290 182886 204183 273393 252400 241773 164654 264507 227550 325660 181213 263102 202611 307895 212559 207331 316798 185776 313015 197140 302662 272785 255585 331743 373455 343217 346042 574311 315694 424482 445825 Lauric acid 87454 45343 71988 92526 37628 182692 44940 108714 129052 71173 60823 50826 108584 68267 183040 37516 51620 73905 107288 57863 38924 127044 150175 99538 64969 50769 71665 123413 74994 239098 197466 57157 Lactulose 1751 1559 2138 1645 2323 1640 3226 1548 3028 2546 2340 1867 1517 1682 2783 2821 2600 1939 1453 1881 1861 1796 1966 1691 1950 2185 2594 1178 1920 1883 2114 1907 Lactose 1904 1597 1575 2070 1109 2575 22458 1937 1710 1052 774 1502 1040 1706 2004 1518 1557 5236 2398 2906 1287 2845 3954 1319 1393 2119 1799 1725 2636 2068 1699 2314 Lactobionic acid 17136 23785 19721 14578 16399 14338 14894 12098 25387 22235 15147 27157 19974 16624 16654 20114 19199 14699 18305 13868 12933 14844 15724 11837 13271 9304 6552 5995 5485 7172 8223 9160 Lactic acid 3587601 3200997 1349610 3427894 249369 2682381 2933979 3362358 3275432 2950692 3064467 3678937 3112057 3395889 2616693 3479159 2171749 382826 986652 3471557 3331402 3699526 3498167 4199718 2990838 3035852 2610253 2265041 2739789 4347610 181283 3862688 Isothreonic acid 2615 1920 2824 2736 2547 2593 2906 2423 2668 2664 2916 1730 2545 3323 1730 2357 2076 2008 2137 2184 2629 2431 2038 2593 2870 3911 2612 4230 6517 1865 3956 5180 Isoleucine 70524 93841 94066 95110 118717 108744 126716 72534 142667 105130 123590 85527 134581 101699 129614 108007 72374 141402 84829 144241 110070 153847 153383 152939 153473 194591 181543 184158 279810 165802 198049 249800 Isohexonic acid 3906 1925 2926 2151 2119 4094 4856 4092 2532 2989 3576 2122 3011 4471 1335 2533 2856 1796 2567 3024 3671 4179 2392 3925 4984 8723 8628 9213 10975 9018 7756 10282 Inositol-4-monophosphate 6142 11289 9193 17426 8426 5476 13067 7741 11605 7478 4354 5012 12807 7914 6132 6240 7454 4478 10460 7253 13187 9085 10893 8589 5274 8759 19248 15326 8388 14354 2108 4850 Inosine-5'-monophosphate 62001 459416 108664 99189 51125 24001 85252 61199 242050 83715 9741 27251 186370 10896 7651 153693 99911 38367 49472 76921 295979 65444 59102 31095 37770 79377 268690 128511 25477 25780 1904 1969 Inosine 342277 253088 271839 418076 235291 263232 446586 248218 291289 272167 234000 236300 257503 226662 255130 267759 461336 427166 445805 430143 476481 380801 393683 420328 323740 498517 481710 435054 333094 321627 265295 335395 Indole-3-lactate 2389 1439 1466 2074 2107 2242 3568 1705 2845 1508 3130 2189 2169 1923 2612 2748 1702 1847 1781 2559 2810 1909 2226 2214 2766 3468 2785 3887 2981 4253 5129 4593 Hypoxanthine 142586 147514 121614 131059 166425 168610 129117 118661 160283 115743 125748 120480 156703 129266 176011 118142 115077 130479 117163 142882 165085 112259 94568 127799 152066 218777 15091 265117 197000 161707 164225 175753 Hydroxycarbamate 10493 20428 31392 23721 66853 59438 26187 10752 19765 20269 30093 14032 39909 31774 39891 21052 23954 33755 18240 14281 12276 22860 28948 34742 28037 34950 30312 32743 47481 22070 21019 22666 Homoserine 3138 6905 8857 9297 13231 11257 6768 4136 6437 8445 11294 5268 9704 8660 5817 9467 4953 7501 5252 5418 6971 7202 4983 12130 9116 9660 6854 10982 11158 8134 7263 5970 Hippuric acid 31087 901 874 626 891 1855 54154 874 728 571 1569 406 1259 1352 2108 945 23482 828 896 51088 637 425 6514 1116 897 1480 1241 1686 1793 2152 2452 2663 Hexose-6-phosphate 456 2509 393 864 537 526 11453 395 688 476 637 146 1432 157 633 266 54 5443 544 7142 3020 3172 5473 2005 419 6219 58917 5461 446 534 243 226 Hexose 14600 8750 14859 10558 3982 19894 13975 12313 9701 7938 18938 13275 11397 14603 8672 6719 6698 10653 13259 11777 8170 13527 9160 11843 6648 13387 23788 19235 21480 12626 13992 21184 Hexitol 23046 16083 18948 7623 17653 13544 20616 325 3616 14024 18546 168 19539 382 8342 14627 17321 15630 16158 12223 16348 11327 15720 16297 25267 38859 50024 55331 54141 21406 34221 300 Hexadecylglycerol 4179 4811 5007 5632 5040 4158 4473 4403 4682 4603 3586 4399 4607 5253 5231 3078 6896 3284 4749 2089 4014 4495 5969 3868 3626 9764 9218 4273 11102 4033 4410 5949 Heptadecanoic acid 15611 15041 17677 23818 24921 19965 18266 10489 14433 14124 14535 14265 18159 20417 28419 11068 29927 20323 22204 8679 12632 14058 18239 15780 17302 15904 33914 19745 27627 22099 28579 27686 Guanosine 4668 2789 4775 5581 6254 4695 7469 3104 3703 2403 4777 3518 4114 3369 4732 3690 7953 5291 8136 6344 8375 7243 4227 6347 5708 12181 10272 13840 8631 5994 5136 6973 Glycolic acid 8854 11103 10561 12300 11645 19255 9167 10137 8164 5641 13697 12523 9598 12880 12153 7314 14098 13477 10766 8381 8215 8621 9236 9895 7426 8339 16488 9480 11909 11991 14989 19422 Glycocyamine 8621 37113 30229 15555 19290 29905 36350 3729 4434 26054 18829 23624 31026 25476 62937 13204 38006 30630 43300 19321 22506 11091 30035 8406 2869 25170 32501 35319 27325 5779 12087 26287 Glycine 312998 419115 429298 424498 652038 731498 579325 349931 507565 380141 543550 260194 550534 410382 419915 630912 290524 573428 278912 617191 572538 677084 396387 747827 908232 621099 597560 679294 1020463 473608 535613 352531 Glycerol-alpha-phosphate 3585 157485 25209 26904 20136 5212 48745 8407 57026 14155 1889 3969 75934 0 216 54633 3063 77555 4442 28728 100400 11404 52271 29268 6311 100392 312491 144200 26885 28952 25 420 Glycerol-3-Galactoside 4170 5712 5072 3694 2510 7287 4358 4919 6332 5734 16613 6595 4502 4054 6774 6863 4240 3549 4149 5190 4591 4074 3949 3989 5904 7380 11200 6541 6864 2154 5717 8258 Glycerol 649099 514695 431927 503638 598965 336070 368658 328530 734046 387537 595421 420301 792043 388543 756965 527676 329248 458447 249784 235555 269375 254891 182049 416881 324480 428524 424168 498199 490523 433773 527620 597319 Glyceric acid 6586 4219 6491 7193 7989 12788 4621 5509 7515 6070 10329 5228 6777 3234 7091 5584 7859 6970 3580 5755 5126 4014 4332 5521 7115 7206 1005 7118 6679 5539 6489 8653 Glutathione (reduced) 17111 17631 5713 4451 4098 3572 661 17253 9353 12233 6438 6835 6899 7786 6774 14451 2147 3569 3138 14536 10079 14448 2871 12359 21195 2336 3025 11833 9513 4992 9845 11810 Glutamine 6498 28016 16244 7032 15461 12716 58169 8433 79379 63242 11902 5324 39307 2294 2124 71591 3853 63845 2645 93100 54335 64122 56597 26086 15283 15867 82540 11707 16554 9287 4279 4578 Glutamic acid 2464185 2029250 1962784 2929901 2277601 1725599 3296244 2512009 3393344 2463322 1689581 1512214 2955839 2446338 1878720 3204507 3370965 1590863 2139390 3323996 2091405 2559338 2985410 2723286 3443419 1907018 1754265 1762897 1860144 2701603 3433079 1879050 Glucose-6-phosphate 376 1910 1406 1204 1117 142 20593 272 890 113 69 1037 1542 291 192 876 287 3639 959 12637 2549 5563 10504 1591 510 19877 64147 7062 1189 722 125 734 Glucose-1-phosphate 63473 44970 52323 35718 47915 28173 86002 60339 30608 50819 41378 67301 20793 32742 24719 28511 56048 27471 87297 123854 36492 140054 84859 92598 38312 76469 44505 45676 51057 34391 30894 69021 Glucose 264558 208865 522836 219760 237396 457657 407142 415310 433166 290361 636944 370387 356084 457525 192441 172835 113411 368400 356862 512997 235816 388582 223706 313356 162235 358782 774310 574322 876854 363173 479761 545136 Galacturonic acid 2094 1124 1700 1545 1767 3184 2319 1680 1220 1473 2567 1259 1663 2070 2350 1160 1424 1394 1336 2778 1474 1438 1346 1684 1626 3122 3090 3340 4914 3555 2981 4060 Galactose 1371563 1209603 2965291 1097874 1387711 2563157 2401939 2121129 2436433 1595104 3377120 1924628 2062711 2357501 876624 1014464 524543 2035716 1890419 2741946 1240913 2276705 1365514 1921720 878916 2332223 4177765 3027614 4725606 1878196 2787594 3119271 Fumaric acid 400762 411972 399832 454464 410113 465024 318327 303650 350334 377749 363458 355263 444656 423065 390475 369173 375260 301355 368628 257230 264238 314501 396188 307376 240976 276644 310787 265095 310216 256778 22961 264007 Fructose 2797 1838 1763 2531 2291 3605 2686 2292 1750 1603 6781 2732 2161 2559 3657 1885 9301 4730 3846 4255 3173 3439 2965 2287 1178 3871 3960 378 5056 2515 2408 5587 Erythronic acid lactone 5704 4615 6694 7784 10829 6392 6993 7152 8198 10131 4105 5322 6905 11307 6528 7043 6398 3831 8042 6804 8381 9117 5140 10783 7310 5964 5136 6042 5761 6101 9325 5482 Dihydrocholesterol 6026 4722 6805 5793 5744 2193 2341 5167 4225 5853 6858 2786 6657 6151 4438 4496 11416 4123 9403 5447 5410 3952 6260 4058 4241 10255 13543 8668 11522 6763 4455 10221 Dehydroascorbic acid 48096 20803 11915 10656 20488 6681 111309 15491 33244 52097 3028 16401 26687 27404 9425 69745 12454 55557 9543 105778 48937 83256 126079 80098 105444 22231 11817 10106 17229 8296 24854 5789 Dehydroabietic acid 1018 1197 1144 1499 893 1581 1363 1191 2172 2270 3721 2680 2868 3632 5105 2131 2219 1875 1839 1248 751 787 2060 2540 1899 3290 4165 4514 4343 1734 1913 2222 Cysteine 3072 5557 4357 1614 3659 3620 10640 2440 11690 5975 5694 1652 10782 892 2536 9333 1504 6099 1802 14932 9055 6717 7865 4887 4961 8196 5787 7933 670 7362 4427 4047 Creatinine 11695589 11130158 8757591 8304382 6810594 7328780 7296694 10779005 7166596 9084280 6068937 11491440 8075317 9011205 10383908 9194192 10630304 10282140 11930669 6229631 8575940 6704985 7729639 6005876 6248380 6753266 5363242 5826626 4824089 7954959 8289680 8615944 Conduritol-beta-epoxide 17626 13570 16377 15988 14315 10041 17279 16455 8470 12626 16241 11669 15906 16227 21843 14477 14708 13243 13917 10165 13607 11557 13991 14164 22992 28751 41599 43482 43393 9872 31383 35595 Citrulline 5892 13848 10513 5455 6321 6841 2514 9017 19263 15100 8375 6459 14928 4080 3830 20481 4667 7331 2947 13996 22806 14128 8503 9278 8828 7155 9410 8692 7470 6775 8222 7997 Citric acid 90408 58162 67512 57546 79531 84887 86402 67779 75318 60273 63260 45066 82175 60746 88195 50828 66180 28282 67844 73970 78945 68478 49630 48636 61646 65191 66444 93887 103856 74528 115984 114446 cis-Gondoic acid 2745 2533 3590 2790 3377 2820 2073 454 3948 2586 2702 2495 3783 1671 4020 2122 314 1780 3264 893 1432 943 2042 1729 1602 2616 3058 2162 1545 374 2653 2001 Cholesterol 1820458 1533794 2101591 2860873 3072324 2572974 2306242 2135106 2308676 2220185 2271546 1687381 2216515 2696936 2656945 1984656 3654662 1236579 2857073 1543382 2301148 2745714 2615879 2277969 1817072 3366342 3822997 3029842 3165621 3539101 3380812 4505022 Cellobiose 5946 6406 8005 10876 8203 12033 32940 8363 6075 5731 8470 6605 7486 7616 4933 4086 8178 13926 11016 12956 7092 9389 12173 7925 6063 10113 11560 9464 13936 10844 9079 10368 Capric acid 4596 5312 5726 8120 11006 9620 5827 4164 5256 5027 10660 3871 6425 8126 9607 5142 11224 6042 5609 2952 4237 4763 6644 6846 4493 5848 9472 11425 9221 8768 7052 10889 Butylamine 35309 60041 56036 52150 79377 87916 39790 34617 34236 39413 65859 42833 60383 49415 79755 38206 55465 55597 45632 25976 38985 37390 18967 62157 46819 57501 66511 79190 64904 59474 56759 60468 beta-Sitosterol 10750 16838 14221 12898 6352 14180 23811 12008 9759 7716 10082 7579 11950 18666 11088 9355 21860 10607 17714 881 14920 7956 15799 11706 2464 23944 22844 21362 23901 18435 11238 18900 beta-Alanine 4109 4123 3210 1975 4644 4002 6310 1922 2533 3509 6880 1464 2978 2274 3401 3315 2197 4394 2289 4764 2004 2397 2831 3004 1813 4954 5877 5258 8340 5290 3496 6157 Benzylalcohol 8092 10297 10872 17068 14510 15800 11047 10501 9393 9922 11650 10821 11587 8213 19252 8385 27383 8716 14996 7100 9228 10885 12238 11754 7331 8178 10105 13469 12538 14232 17973 16119 Benzoic acid 22920 15491 18165 19434 5331 28573 68752 11675 12844 14203 26123 15035 17397 18239 21859 13922 54767 18682 15985 23931 11038 12603 17207 9015 12323 17723 31116 23430 18394 20569 27290 23184 Behenic acid 2169 7577 7121 6354 9673 8705 7703 5797 6596 6886 7342 6218 8258 7992 11152 4139 12617 7989 8389 4312 6674 5449 6180 5317 5496 6749 23100 10524 6911 6415 9426 9755 Aspartic acid 1103407 1920328 1706259 2057022 1624218 1920573 2935785 2230474 2861752 3168094 1868059 846326 2185899 1700571 1569809 2156542 1662590 3023375 1884960 3933669 5886018 4488597 3339364 1460786 4057373 2897662 1230777 2794846 2466913 2105405 2682993 1724060 Ascorbic acid 1238 922 675 770 832 274 9038 1139 1694 1311 287 362 830 382 266 3840 303 1524 750 3923 2354 3560 3877 1249 2435 481 2077 155 669 459 840 1489 Arachidonic acid 51140 43309 49883 62746 76492 46909 92906 47811 65268 62219 50240 47311 66541 60827 36212 50879 97444 49101 52432 41228 50282 39472 88474 48872 75996 79498 95924 75819 116817 53455 79090 56831 Arachidic acid 14491 14979 19182 18389 21002 5224 14242 10999 15250 14269 10263 13183 19328 17574 27144 12592 19355 17069 17156 8474 15333 11725 12097 13745 11723 17785 52933 18966 24122 17980 26227 24368 Arabitol 10742 8750 10348 11257 12943 38739 16045 11062 14929 20576 11179 10981 10746 22752 17701 14234 10201 11428 20791 11454 11561 16751 14666 9071 16118 21004 15286 23755 25814 17160 21788 19033 Aminomalonate 13957 12413 10655 22044 12150 26588 16038 17338 13099 9623 8732 15799 16022 26521 23088 14020 26593 11177 15187 11918 16583 18072 14600 17455 20926 5085 22176 27004 27474 7233 10406 14600 alpha-Ketoglutarate 5430 3371 3554 3878 3988 2813 2534 3133 6431 4764 2835 6347 7887 3723 2270 5200 4945 2951 2512 2342 927 2366 5042 3809 1712 821 2433 1400 1337 1182 2366 583 alpha-Aminoadipic acid 1238 1244 1167 1319 1135 1301 2095 1466 1756 1408 2020 680 1607 921 579 1890 736 765 896 1895 1517 1804 1239 1434 1606 2331 2216 2158 3412 2815 3681 2339 Alanine 1197662 2251916 1637215 896801 2627363 2158663 2227487 941313 1251177 2007205 2126568 1068205 1975323 958887 989854 3021892 722906 1832328 794012 2506450 1366628 2175401 2807745 2456647 3099761 2313704 2564542 2072465 2719937 1235464 1335477 688994 Adipic acid 1934 10664 2927 2662 4266 6411 2934 2453 1369 1603 3591 2785 3037 2944 6660 3368 3080 16842 2544 2284 3795 1465 3471 3124 1509 3407 34886 10318 3732 3351 3650 4175 Adenosine-5-monophosphate 5821 44114 8765 7486 4949 3190 6325 4742 22084 4789 3848 2143 15320 864 2897 7981 5474 10162 4159 10048 19194 5793 7357 2773 2047 12553 32700 23499 3375 1800 415 322 Adenosine 51985 89714 39296 10529 74805 59845 35012 16812 40152 14034 87929 14815 50671 14886 138520 38795 12058 63551 60827 46557 47105 56838 80883 37649 16612 78395 20149 66361 39075 17332 32164 36489 Adenine 28560 26275 21407 13024 25334 24374 28708 19881 24195 23933 24902 25208 26834 20939 30769 25654 20960 26385 27064 28411 24380 28791 35622 29787 27323 17178 15195 21101 21812 14712 21009 20246 Acetophenone 849264 956348 948998 1239543 1149866 1367223 635938 1092581 718252 746545 1212223 1160949 671061 1006871 1560533 611057 2026268 907623 1189032 464334 811601 671555 625002 937498 504793 982111 1100669 1276666 849450 1258175 1483715 1546262 5-Methoxytryptamine 3169 2802 1858 2325 4037 2292 5355 2553 3854 2280 1008 1725 5847 2412 4869 3160 2436 2393 6194 1927 2542 1789 1735 2780 3726 24800 1900 3342 39861 6846 5242 24453 5'-deoxy-5'-methylthioadenosine 13043 12364 15432 22116 19292 16325 11253 15364 16292 15180 13163 12800 13425 19502 16381 16449 16270 7115 15282 11591 15520 14848 8388 15829 13524 12192 7966 14150 10976 13120 17554 14376 4-Hydroxyhippuric acid 130 311 881 705 1328 586 260 666 1169 491 1135 458 1092 77 1325 1105 72 873 563 121 304 595 95 1156 985 1249 1069 1668 1459 1641 1295 2341 4-Hydroxybutyric acid 2441 1203 2900 1290 2431 1235 2145 1854 2419 1258 2094 2734 2257 1911 999 3057 1104 2018 2477 1349 1596 1669 1634 3235 1159 1817 1956 938 2395 2785 4110 3372 4-Hydroxybenzoate 1026 4288 8103 6250 7489 9435 1405 5125 14249 7791 6451 4115 15176 1659 11271 16627 1665 9119 6499 1273 9346 9272 1314 12748 11982 15496 14335 15427 11713 19405 23931 22600 3-Hydroxypalmitic acid 2435 1566 1899 1366 1453 1519 2264 712 1698 1315 2116 4491 3260 3820 4044 1395 758 702 1078 235 264 686 1210 773 711 2022 2662 2968 1516 1003 1903 1927 3-Hydroxybutyric acid 86443 40762 88802 43255 13305 104621 60511 53990 86250 37263 61144 139800 68177 114854 112752 64878 20892 40420 82421 64404 39598 111185 41816 31630 47934 55281 47233 83578 89852 68656 110197 155162 3,6-anhydro-D-galactose 1956 1261 2165 1988 1465 2020 2058 1701 1528 1654 1951 2032 2366 2587 1595 1043 1211 1258 1732 1511 1146 1805 1296 1660 1207 1712 2444 2392 1345 1840 1829 2429 2-Monoolein 16675 23134 20524 33035 24374 15727 12774 15104 21419 12670 12094 16075 24705 22054 15004 15092 42139 27186 23397 6432 13161 13484 26902 17376 19068 17501 27921 14395 38802 13415 14440 23102 2-Hydroxyvaleric acid 6858 4604 2455 7116 5900 5297 6154 4669 5812 5369 7537 7110 6174 7821 8786 6496 6729 4391 6428 5491 5976 5076 5932 7057 6149 3112 6370 6891 7386 29501 28828 27063 2-Hydroxyglutaric acid 31667 25133 15737 16902 17936 17156 25764 16382 18717 17104 19107 13853 18241 19768 21973 23364 3452 13000 20777 23187 22304 18752 16974 21934 19169 14001 9739 2497 14038 11742 18860 17751 2-Hydroxybutanoic acid 7792 7685 74115 5486 8226 114775 11533 7313 8409 8037 223681 14837 9717 9619 9006 6437 10215 82110 8812 13259 8363 10299 11571 12314 11478 14455 16410 9577 89050 7948 20412 27948 2-Aminobutyric acid 4042 8260 3892 4524 13641 15075 11193 4791 6891 13447 13995 6291 8507 4950 3830 8457 5854 8854 4374 17088 7031 16267 11630 12743 18806 14902 8599 11287 17978 6624 8868 5591 2,5-Dihydroxypyrazine 24287 20539 17941 15975 20613 9398 27247 22520 23380 22995 21477 20696 20381 17106 10802 20859 19951 7426 17400 23900 26767 22323 20555 21214 21814 19951 18453 21677 17159 31153 32763 35477 1-Monostearin 6647 4927 3699 3025 8984 9057 16393 3853 6833 9433 8332 4823 7126 5175 6132 5122 21677 5371 7082 5113 4550 3364 12715 3302 4680 5783 12815 10503 5872 4813 5971 7611 1-Monopalmitin 6352 3789 10694 6405 23653 5336 7301 17371 9121 7913 11475 7963 9614 19979 6130 18191 29245 3641 5231 6290 6025 8591 6182 6282 2507 2907 11547 2286 11706 15927 21015 23817 1-Monoolein 24261 32427 28626 41612 36312 30277 37357 21881 34637 1523 28394 2036 37622 28276 30871 23629 26128 32979 29633 17550 20828 19254 47854 21033 23680 23392 47814 29736 30356 30560 19203 34172 1,5-Anhydroglucitol 63456 45633 62114 49999 46852 62123 40642 41778 80905 70764 94272 55419 54972 59397 54561 55617 37585 3769 59310 60331 44385 52701 34064 40494 85870 63371 52958 70146 74092 106988 102879 102291 1,3-Dihydroxypyridine 1971 1150 1588 1827 991 743 1414 2163 1407 1372 927 1455 1358 1550 893 959 1714 752 1640 1458 1852 1321 1423 1119 956 883 333 781 829 661 1730 720 1,2,4-Benzenetriol 707 11895 2494 1055 2507 2138 3482 723 1737 1688 1332 787 2709 1153 1433 3768 1747 19668 1100 1469 4894 1831 2722 1998 1305 1778 30499 11005 1922 1023 1070 1020 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ret.index quant mz BB id mass spec HMDBID LipidMAPS KEGG PubChem InChI Key SMILES Xylonolactone 535176 217 1808 86:6.0 88:17.0 89:5.0 101:53.0 103:590.0 104:3.0 107:94.0 109:11.0 115:14.0 117:33.0 119:41.0 129:448.0 131:202.0 132:16.0 133:173.0 134:3.0 135:35.0 141:31.0 142:3.0 143:208.0 144:4.0 145:90.0 147:1035.0 148:163.0 149:112.0 159:13.0 169:60.0 177:13.0 183:7.0 184:36.0 185:1.0 189:245.0 190:54.0 191:253.0 194:11.0 199:18.0 207:671.0 208:114.0 209:52.0 215:200.0 217:4500.0 218:698.0 219:375.0 220:23.0 221:213.0 222:17.0 225:14.0 230:96.0 231:24.0 243:82.0 244:37.0 250:13.0 259:24.0 266:5.0 268:23.0 271:2.0 275:192.0 276:28.0 291:12.0 309:8.0 328:6.0 331:1.0 333:24.0 340:2.0 343:9.0 346:19.0 353:11.0 355:71.0 356:11.0 379:12.0 381:1.0 388:5.0 401:20.0 403:17.0 437:16.0 472:22.0 475:1.0 500:14.0 HMDB11676 C02266 439692 XXBSUZSONOQQGK-FLRLBIABSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O Xylitol 567437 217 5857 85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0 HMDB02917 C00379 6912 HEBKCHPVOIAQTA-NGQZWQHPSA-N C([C@H](C([C@H](CO)O)O)O)O Xanthine 701688 353 1669 85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 187:124.0 188:314.0 189:201.0 190:113.0 191:118.0 192:172.0 193:266.0 194:461.0 195:394.0 196:455.0 197:832.0 198:817.0 199:334.0 200:215.0 201:63.0 202:47.0 203:31.0 204:167.0 205:787.0 206:1099.0 207:789.0 208:613.0 209:498.0 210:743.0 211:589.0 212:251.0 213:64.0 214:219.0 215:112.0 216:56.0 217:96.0 218:145.0 219:194.0 220:462.0 221:1323.0 222:1301.0 223:1229.0 224:983.0 225:547.0 226:281.0 227:208.0 228:106.0 229:77.0 230:44.0 231:56.0 232:97.0 233:15.0 234:67.0 235:410.0 236:1550.0 237:1053.0 238:5251.0 239:1475.0 240:674.0 241:319.0 242:103.0 244:3.0 245:53.0 246:38.0 247:136.0 248:12.0 249:383.0 250:326.0 251:653.0 252:1364.0 253:811.0 254:591.0 255:251.0 256:306.0 257:108.0 259:8.0 260:48.0 261:54.0 262:56.0 263:1232.0 264:341.0 265:5889.0 266:1421.0 267:607.0 268:486.0 269:755.0 270:251.0 271:181.0 272:93.0 273:51.0 274:67.0 275:14.0 276:24.0 277:437.0 278:4264.0 279:13335.0 280:4864.0 281:3735.0 282:997.0 283:538.0 284:211.0 285:94.0 286:59.0 287:83.0 288:27.0 289:9.0 290:7.0 291:44.0 292:36.0 293:652.0 294:16947.0 295:7531.0 296:3125.0 297:797.0 298:263.0 299:77.0 300:79.0 302:54.0 304:6.0 308:30.0 309:152.0 310:369.0 311:818.0 312:371.0 313:142.0 314:55.0 316:18.0 317:35.0 319:21.0 320:37.0 321:12.0 322:49.0 323:114.0 324:148.0 325:192.0 326:1336.0 327:810.0 328:304.0 329:95.0 330:58.0 332:23.0 334:35.0 335:26.0 336:37.0 337:1290.0 338:593.0 339:377.0 340:221.0 341:145.0 342:29.0 343:35.0 347:26.0 348:24.0 349:19.0 350:13.0 351:242.0 352:1176.0 353:49940.0 354:17591.0 355:8417.0 356:1768.0 357:564.0 358:92.0 359:65.0 360:46.0 361:93.0 362:121.0 363:132.0 364:132.0 366:36.0 367:1739.0 368:18993.0 369:6547.0 370:3076.0 371:677.0 372:202.0 373:42.0 374:31.0 377:12.0 378:2.0 385:7.0 388:43.0 390:48.0 391:36.0 393:14.0 398:1.0 403:4.0 404:9.0 406:32.0 409:21.0 422:6.0 424:5.0 425:35.0 437:29.0 438:5.0 439:16.0 455:12.0 457:3.0 459:12.0 471:6.0 476:11.0 487:21.0 493:16.0 496:21.0 500:29.0 HMDB00292 C00385 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N C1=NC2=C(N1)C(=O)NC(=O)N2 Valine 313502 144 3 85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0 HMDB00883 C00183 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O Uridine 861508 217 14815 85:38.0 86:16.0 87:11.0 88:11.0 89:85.0 91:9.0 92:3.0 93:5.0 94:11.0 95:26.0 97:5.0 99:146.0 100:46.0 101:72.0 103:551.0 104:39.0 105:323.0 107:5.0 109:17.0 110:8.0 111:3.0 112:3.0 113:55.0 114:1.0 115:80.0 116:27.0 117:70.0 118:2.0 119:12.0 121:6.0 122:6.0 125:1.0 127:42.0 129:189.0 130:39.0 131:87.0 132:7.0 133:129.0 134:30.0 135:16.0 136:2.0 137:1.0 138:2.0 140:13.0 141:13.0 142:8.0 143:122.0 145:4.0 146:6.0 147:292.0 148:117.0 149:29.0 152:2.0 153:23.0 154:15.0 155:18.0 157:13.0 161:6.0 163:8.0 165:2.0 167:8.0 168:9.0 169:326.0 170:33.0 171:29.0 172:5.0 173:5.0 174:28.0 175:8.0 179:4.0 180:4.0 183:11.0 184:14.0 185:50.0 186:5.0 187:4.0 188:9.0 189:36.0 191:111.0 192:7.0 193:22.0 197:2.0 200:3.0 202:40.0 203:16.0 204:88.0 205:2.0 206:6.0 207:29.0 208:6.0 211:23.0 213:41.0 215:17.0 216:17.0 217:933.0 218:189.0 219:95.0 222:8.0 223:24.0 224:7.0 225:2.0 226:9.0 227:3.0 228:3.0 229:6.0 230:28.0 231:18.0 232:3.0 233:1.0 235:1.0 237:2.0 239:2.0 240:4.0 242:1.0 243:83.0 244:16.0 245:53.0 247:1.0 249:1.0 250:3.0 253:1.0 257:17.0 258:25.0 259:171.0 260:27.0 261:13.0 262:6.0 263:9.0 265:14.0 267:9.0 269:2.0 271:6.0 276:6.0 278:5.0 279:1.0 280:9.0 281:4.0 282:10.0 283:4.0 284:4.0 289:2.0 294:3.0 299:25.0 301:2.0 302:3.0 304:8.0 310:10.0 311:1.0 312:1.0 314:5.0 315:15.0 316:2.0 317:3.0 322:4.0 324:4.0 325:2.0 326:5.0 329:2.0 330:1.0 331:2.0 333:39.0 334:6.0 335:4.0 336:2.0 337:2.0 338:3.0 339:2.0 341:4.0 343:2.0 346:4.0 348:6.0 351:5.0 357:6.0 363:3.0 364:5.0 367:1.0 368:2.0 369:1.0 370:7.0 372:9.0 374:5.0 375:5.0 377:2.0 378:7.0 379:1.0 381:2.0 385:1.0 386:2.0 387:2.0 392:1.0 393:2.0 394:5.0 396:7.0 397:7.0 403:5.0 406:6.0 408:7.0 410:6.0 412:4.0 413:1.0 415:1.0 417:2.0 418:2.0 419:3.0 422:1.0 425:4.0 429:5.0 431:1.0 433:4.0 435:2.0 436:5.0 437:7.0 438:1.0 442:6.0 443:2.0 446:7.0 448:1.0 450:6.0 451:5.0 454:2.0 457:5.0 460:2.0 461:5.0 463:7.0 464:2.0 465:4.0 467:3.0 474:2.0 478:9.0 481:4.0 489:3.0 491:2.0 492:1.0 493:3.0 494:2.0 499:14.0 500:3.0 HMDB00296 C00299 6029 DRTQHJPVMGBUCF-XVFCMESISA-N C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O Uric acid 730691 441 23 85:3006.0 86:5154.0 87:3017.0 88:706.0 89:685.0 91:208.0 92:147.0 93:161.0 94:85.0 95:336.0 96:306.0 97:450.0 98:2631.0 99:3540.0 100:32370.0 101:4842.0 102:2564.0 103:7632.0 104:909.0 105:1432.0 106:210.0 107:202.0 108:137.0 109:288.0 110:648.0 111:2136.0 112:611.0 113:1768.0 114:1646.0 115:2846.0 116:1906.0 117:4732.0 118:851.0 119:1234.0 120:212.0 121:150.0 122:111.0 123:193.0 124:531.0 125:1007.0 126:477.0 127:2119.0 128:1531.0 129:7588.0 130:4565.0 131:19581.0 132:4115.0 133:12725.0 134:1847.0 135:835.0 136:200.0 137:239.0 138:163.0 139:488.0 140:429.0 141:4257.0 142:1659.0 143:2837.0 144:1525.0 145:968.0 146:437.0 147:75237.0 148:11692.0 149:6445.0 150:708.0 151:565.0 152:422.0 153:429.0 154:424.0 155:1133.0 156:1317.0 157:2911.0 158:6123.0 159:1456.0 160:1629.0 161:605.0 162:245.0 163:143.0 164:134.0 165:151.0 166:164.0 167:635.0 168:736.0 169:1134.0 170:684.0 171:4443.0 172:6580.0 173:1792.0 174:4040.0 175:966.0 176:316.0 177:598.0 178:236.0 179:238.0 180:283.0 181:515.0 182:895.0 183:1008.0 184:1079.0 185:1067.0 186:411.0 187:280.0 188:1254.0 189:1532.0 190:937.0 191:7452.0 192:1440.0 193:840.0 194:218.0 195:694.0 196:382.0 197:808.0 198:996.0 199:2468.0 200:667.0 201:442.0 202:165.0 203:404.0 204:3918.0 205:1184.0 206:530.0 207:840.0 208:316.0 209:283.0 210:392.0 211:411.0 212:332.0 213:526.0 214:245.0 215:419.0 216:278.0 217:12551.0 218:2493.0 219:1206.0 220:284.0 221:1658.0 222:703.0 223:357.0 224:789.0 225:373.0 226:303.0 227:325.0 228:203.0 229:319.0 230:561.0 231:344.0 232:371.0 233:81.0 234:115.0 235:91.0 236:193.0 237:119.0 238:457.0 239:348.0 240:554.0 241:224.0 242:343.0 243:462.0 244:197.0 245:879.0 246:338.0 247:96.0 248:74.0 249:74.0 250:139.0 251:369.0 252:888.0 253:568.0 254:484.0 255:257.0 256:227.0 257:179.0 258:135.0 259:142.0 260:24.0 261:79.0 262:77.0 263:114.0 264:63.0 265:1882.0 266:690.0 267:832.0 268:357.0 269:307.0 270:203.0 271:198.0 272:122.0 273:141.0 274:51.0 275:69.0 276:112.0 277:240.0 278:209.0 279:733.0 280:380.0 281:309.0 282:222.0 283:217.0 284:262.0 285:155.0 286:143.0 288:59.0 289:80.0 290:94.0 291:908.0 292:366.0 293:810.0 294:1001.0 295:780.0 296:418.0 297:250.0 298:188.0 299:178.0 300:26.0 301:81.0 303:60.0 304:247.0 305:6305.0 306:1969.0 307:1067.0 308:738.0 309:446.0 310:543.0 311:449.0 312:302.0 313:128.0 314:194.0 315:110.0 316:89.0 317:201.0 318:3276.0 319:1370.0 320:578.0 321:219.0 322:61.0 323:166.0 324:410.0 325:443.0 326:1647.0 327:689.0 328:791.0 329:204.0 330:147.0 331:127.0 332:75.0 333:54.0 335:80.0 336:78.0 337:173.0 338:177.0 339:258.0 340:276.0 341:459.0 342:275.0 343:308.0 344:126.0 345:70.0 346:75.0 347:66.0 348:41.0 349:61.0 350:112.0 351:861.0 352:600.0 353:3664.0 354:1270.0 355:660.0 356:210.0 357:90.0 358:48.0 359:79.0 360:63.0 361:49.0 362:49.0 363:76.0 364:29.0 365:256.0 366:1113.0 367:8086.0 368:4869.0 369:2615.0 370:888.0 371:308.0 372:97.0 373:81.0 374:108.0 375:122.0 376:105.0 377:116.0 378:114.0 379:134.0 380:101.0 381:667.0 382:10168.0 383:5276.0 384:2459.0 385:812.0 386:279.0 387:107.0 388:65.0 391:32.0 392:36.0 393:226.0 394:130.0 395:97.0 396:65.0 397:62.0 398:72.0 399:119.0 400:127.0 401:114.0 402:87.0 403:47.0 404:56.0 405:28.0 406:50.0 407:53.0 408:68.0 409:93.0 410:42.0 411:124.0 413:134.0 414:130.0 415:109.0 416:103.0 417:121.0 418:85.0 419:123.0 420:104.0 422:80.0 423:81.0 424:104.0 425:376.0 426:193.0 427:198.0 428:82.0 429:98.0 430:80.0 431:88.0 432:402.0 433:366.0 434:245.0 435:139.0 436:83.0 437:56.0 438:112.0 439:288.0 440:3348.0 441:27585.0 442:14448.0 443:7230.0 444:2205.0 445:583.0 446:193.0 447:149.0 448:107.0 449:182.0 450:151.0 451:147.0 452:121.0 453:79.0 454:272.0 455:2957.0 456:18535.0 457:9579.0 458:4552.0 459:1391.0 460:431.0 461:127.0 463:37.0 470:17.0 474:34.0 476:29.0 478:32.0 480:20.0 482:51.0 485:21.0 488:38.0 490:17.0 493:20.0 495:31.0 497:14.0 499:29.0 HMDB00289 C00366 1175 LEHOTFFKMJEONL-UHFFFAOYSA-N C12=C(NC(=O)N1)NC(=O)NC2=O Urea 332913 189 22329 85:909.0 86:480.0 87:2088.0 88:270.0 89:261.0 90:103.0 91:370.0 92:189.0 98:128.0 99:5450.0 100:2969.0 101:723.0 102:453.0 105:15.0 109:1.0 110:167.0 111:355.0 112:66.0 113:419.0 114:580.0 115:280.0 116:227.0 117:418.0 118:204.0 119:37.0 126:66.0 128:58.0 130:1672.0 131:1022.0 132:911.0 133:155.0 136:25.0 139:32.0 140:58.0 141:95.0 142:3.0 143:224.0 146:996.0 147:18351.0 148:3137.0 149:1153.0 150:63.0 151:10.0 155:376.0 156:74.0 157:397.0 168:5.0 171:10664.0 172:2016.0 173:1824.0 174:234.0 175:44.0 176:7.0 183:13.0 184:147.0 185:66.0 186:709.0 187:204.0 188:61.0 189:7390.0 190:1358.0 191:443.0 197:15.0 198:20.0 200:7.0 204:229.0 213:25.0 215:6.0 220:7.0 230:20.0 238:3.0 254:4.0 259:5.0 261:8.0 277:7.0 283:23.0 287:6.0 288:19.0 303:7.0 311:16.0 314:1.0 328:32.0 330:1.0 353:7.0 355:2.0 357:15.0 363:21.0 370:15.0 371:20.0 374:6.0 376:1.0 385:8.0 402:4.0 406:21.0 418:9.0 435:1.0 438:16.0 447:4.0 448:1.0 465:4.0 466:2.0 470:4.0 481:12.0 483:2.0 495:1.0 HMDB00294 C00086 1176 XSQUKJJJFZCRTK-UHFFFAOYSA-N C(=O)(N)N Uracil 385735 241 1664 85:23877.0 86:6864.0 87:3486.0 88:1560.0 89:1505.0 91:506.0 92:1505.0 94:764.0 95:4144.0 96:5848.0 97:5576.0 98:15495.0 99:393975.0 100:73814.0 101:20186.0 102:4727.0 103:6833.0 104:172.0 105:13750.0 106:1345.0 107:925.0 108:1437.0 109:10645.0 110:283.0 111:5609.0 112:2648.0 113:93747.0 114:5531.0 115:7598.0 116:2368.0 117:12999.0 118:2279.0 119:775.0 120:2223.0 122:686.0 123:297.0 124:2309.0 125:971.0 126:96222.0 127:13714.0 128:5451.0 129:2788.0 130:3939.0 131:33059.0 132:5690.0 133:18339.0 135:366.0 137:864.0 138:343.0 139:1665.0 140:2521.0 141:2370.0 142:2334.0 143:1476.0 144:1706.0 145:304.0 146:1049.0 147:252735.0 148:32857.0 149:14766.0 150:1778.0 151:18.0 152:369.0 153:5915.0 154:824.0 155:695.0 156:3746.0 157:6363.0 158:6364.0 159:1198.0 160:739.0 161:753.0 162:172.0 163:268.0 166:2358.0 167:4506.0 168:1438.0 169:7714.0 170:878.0 171:1030.0 172:1931.0 174:2587.0 175:677.0 176:59.0 178:578.0 180:688.0 181:2139.0 182:1820.0 183:6219.0 185:7086.0 186:25.0 187:1541.0 188:44.0 189:56.0 190:42.0 193:469.0 194:368.0 195:569.0 196:220.0 197:1311.0 198:1059.0 199:1694.0 200:285.0 202:118.0 204:525.0 208:197.0 210:120.0 211:1533.0 212:1996.0 213:1135.0 214:112.0 215:152.0 216:1.0 223:363.0 224:68.0 225:2995.0 226:616.0 227:523.0 230:77.0 232:5.0 239:9407.0 240:2558.0 241:213550.0 242:40343.0 243:15350.0 244:2774.0 245:264.0 246:51.0 247:101.0 248:214.0 251:74.0 253:391.0 254:263.0 255:105159.0 256:84474.0 257:23160.0 258:7429.0 259:1088.0 260:33.0 261:33.0 262:103.0 280:113.0 285:511.0 288:17.0 299:81.0 300:490.0 312:217.0 345:56.0 405:62.0 419:77.0 421:15.0 445:98.0 460:62.0 490:5.0 499:21.0 HMDB00300 C00106 1174 ISAKRJDGNUQOIC-UHFFFAOYSA-N C1=CNC(=O)NC1=O UDP-N-acetylglucosamine 625003 226 62293 85:4594.0 86:2434.0 87:5676.0 88:2426.0 89:22785.0 90:2257.0 91:1405.0 92:340.0 94:1847.0 96:6574.0 97:93.0 99:8137.0 100:9605.0 101:16140.0 102:6431.0 103:46004.0 104:4259.0 105:3285.0 106:541.0 108:3269.0 109:1371.0 110:1904.0 111:2899.0 112:2358.0 113:15201.0 114:6085.0 115:11835.0 116:17008.0 117:69042.0 118:8172.0 119:7805.0 120:768.0 121:286.0 122:1242.0 123:330.0 124:1545.0 125:766.0 126:1977.0 127:2556.0 128:8930.0 129:35102.0 130:7586.0 131:19763.0 132:5571.0 133:33557.0 134:4824.0 135:4564.0 136:2960.0 138:316.0 139:820.0 140:1653.0 141:1580.0 142:2035.0 143:11712.0 144:3889.0 145:3103.0 146:753.0 147:115694.0 148:17607.0 149:20826.0 150:4640.0 151:2055.0 152:1001.0 153:262.0 154:1127.0 155:1474.0 157:10675.0 158:7034.0 159:12586.0 160:7126.0 161:1737.0 162:872.0 163:9151.0 164:1674.0 165:856.0 166:673.0 168:3777.0 169:2599.0 170:12522.0 171:2356.0 172:1934.0 173:13204.0 174:4234.0 175:4212.0 176:769.0 177:4620.0 178:929.0 179:560.0 180:513.0 181:649.0 182:4727.0 184:4743.0 185:1943.0 186:1855.0 187:964.0 188:634.0 189:22851.0 190:4710.0 191:35362.0 192:6731.0 193:3431.0 194:891.0 195:174.0 196:3059.0 197:2003.0 198:10420.0 199:1828.0 200:1435.0 201:1841.0 202:6632.0 203:18946.0 204:31637.0 205:11280.0 206:3545.0 207:481.0 208:243.0 210:3738.0 211:2606.0 212:487.0 213:621.0 214:511.0 215:3451.0 216:1356.0 217:43066.0 218:39953.0 219:10755.0 220:3472.0 224:2907.0 225:249.0 226:23168.0 227:2788.0 228:902.0 229:975.0 230:3788.0 231:19588.0 232:4142.0 233:10930.0 234:2279.0 235:947.0 237:8.0 239:2776.0 240:917.0 241:488.0 242:613.0 243:1054.0 244:812.0 245:701.0 246:3647.0 247:728.0 248:367.0 249:68.0 250:40.0 254:151.0 255:347.0 257:707.0 258:1635.0 259:540.0 260:112.0 261:80.0 264:12.0 268:247.0 269:80.0 270:703.0 271:290.0 272:1353.0 273:507.0 274:838.0 275:793.0 276:107.0 277:66.0 280:48.0 283:7.0 284:518.0 285:231.0 286:632.0 287:399.0 288:419.0 289:166.0 291:258.0 296:15.0 298:163.0 300:3427.0 301:1447.0 302:447.0 303:147.0 304:81.0 305:209.0 306:69.0 307:67.0 313:170.0 314:1865.0 315:391.0 316:2581.0 317:893.0 318:3376.0 319:2285.0 320:860.0 321:418.0 322:79.0 323:64.0 324:1.0 328:36.0 329:8150.0 330:2007.0 331:864.0 332:223.0 335:5.0 337:27.0 345:41.0 358:31.0 359:24.0 364:43.0 371:21.0 376:27.0 377:11.0 379:9.0 380:26.0 381:10.0 382:6.0 392:14.0 397:15.0 403:102.0 404:1718.0 405:730.0 406:336.0 407:16.0 408:14.0 409:10.0 410:10.0 414:9.0 419:172.0 422:11.0 423:1.0 424:9.0 426:3.0 430:104.0 431:34.0 432:16.0 439:6.0 443:13.0 448:4.0 457:8.0 467:17.0 469:4.0 470:5.0 479:13.0 480:8.0 481:15.0 486:2.0 489:3.0 492:8.0 493:14.0 495:9.0 497:1.0 498:4.0 499:3.0 HMDB00290 C00043 445675 LFTYTUAZOPRMMI-CFRASDGPSA-N CCCCCC/C=CCCCCCCCC(=O)O UDP-glucuronic acid 587601 217 7831 87:154.0 89:34.0 96:10.0 97:71.0 98:2.0 99:102.0 101:913.0 103:713.0 111:84.0 113:761.0 114:53.0 115:189.0 116:678.0 117:1036.0 118:23.0 120:1.0 124:3.0 128:50.0 129:1720.0 130:197.0 131:702.0 132:269.0 133:1146.0 134:40.0 135:54.0 141:21.0 142:1.0 143:1068.0 144:123.0 145:349.0 146:24.0 147:2345.0 148:317.0 149:145.0 157:154.0 159:13.0 169:322.0 171:136.0 175:127.0 185:29.0 187:46.0 188:4.0 189:865.0 190:477.0 191:220.0 194:1.0 198:8.0 199:1.0 202:2.0 204:1473.0 205:219.0 206:87.0 211:21.0 215:45.0 217:6538.0 218:1478.0 219:700.0 220:18.0 221:72.0 223:4.0 231:197.0 233:67.0 242:1.0 243:29.0 245:29.0 246:100.0 257:12.0 259:222.0 263:26.0 266:1.0 267:1.0 273:8.0 278:1.0 287:29.0 288:6.0 291:63.0 299:9.0 301:9.0 305:529.0 306:651.0 307:140.0 308:82.0 309:7.0 310:1.0 331:33.0 332:4.0 338:2.0 348:10.0 349:20.0 385:4.0 392:220.0 393:57.0 395:6.0 423:5.0 465:1.0 HMDB00935 C00167 17473 HDYANYHVCAPMJV-LXQIFKJMSA-N C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O Tyrosine 671252 218 16 85:101.0 86:1059.0 87:458.0 89:659.0 90:823.0 91:1849.0 92:215.0 93:210.0 94:46.0 95:258.0 97:226.0 100:19804.0 101:2641.0 102:1366.0 103:1633.0 104:401.0 105:1066.0 107:424.0 113:79.0 115:546.0 116:116.0 117:900.0 118:715.0 119:703.0 120:181.0 121:365.0 123:63.0 124:32.0 125:60.0 128:317.0 129:136.0 130:2787.0 131:1381.0 132:2378.0 133:2406.0 135:1073.0 136:172.0 137:139.0 138:33.0 143:94.0 144:252.0 145:158.0 146:529.0 147:10139.0 148:2430.0 149:2353.0 150:476.0 151:422.0 152:115.0 155:37.0 157:84.0 159:227.0 160:438.0 161:90.0 162:242.0 163:1331.0 164:643.0 165:825.0 166:96.0 169:32.0 172:179.0 174:587.0 175:359.0 176:348.0 177:396.0 178:202.0 179:5455.0 180:1140.0 181:342.0 182:138.0 185:45.0 187:17.0 188:124.0 189:122.0 190:402.0 191:190.0 192:1175.0 193:407.0 194:72.0 195:66.0 196:16.0 197:40.0 202:114.0 203:494.0 204:170.0 206:77.0 207:709.0 208:34.0 209:152.0 210:62.0 212:13.0 216:31.0 218:45967.0 219:8644.0 220:3534.0 221:583.0 222:132.0 223:194.0 227:27.0 233:17.0 234:99.0 235:57.0 237:39.0 243:15.0 245:27.0 249:65.0 250:37.0 252:41.0 254:38.0 257:12.0 259:17.0 261:29.0 263:25.0 264:89.0 265:437.0 266:152.0 270:23.0 274:34.0 278:11.0 279:159.0 280:3024.0 281:509.0 282:52.0 283:76.0 284:7.0 285:27.0 287:28.0 290:38.0 292:141.0 303:18.0 308:31.0 318:26.0 323:43.0 324:39.0 328:22.0 330:21.0 334:25.0 335:30.0 345:20.0 348:7.0 353:42.0 354:686.0 355:345.0 356:187.0 357:73.0 358:53.0 359:18.0 364:52.0 366:59.0 367:39.0 368:41.0 369:20.0 370:17.0 371:40.0 372:25.0 376:41.0 377:30.0 379:22.0 380:36.0 381:55.0 382:278.0 383:92.0 384:26.0 385:40.0 391:21.0 398:10.0 400:21.0 418:43.0 419:35.0 423:25.0 424:41.0 426:26.0 438:53.0 440:18.0 442:36.0 464:34.0 466:24.0 474:19.0 476:15.0 483:16.0 484:13.0 HMDB00158 C00082 6057 OUYCCCASQSFEME-QMMMGPOBSA-N C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O Tryptophan 780482 202 14 86:650.0 87:425.0 89:261.0 100:3562.0 101:1584.0 102:1611.0 103:773.0 104:190.0 113:59.0 114:89.0 115:489.0 118:184.0 119:183.0 127:218.0 130:2243.0 131:264.0 132:923.0 133:652.0 144:250.0 145:420.0 146:217.0 147:2097.0 148:245.0 149:212.0 154:44.0 156:266.0 157:161.0 158:212.0 159:339.0 160:439.0 161:112.0 162:7.0 170:343.0 171:149.0 172:244.0 173:187.0 174:182.0 175:114.0 177:48.0 182:53.0 183:28.0 184:219.0 186:457.0 187:53.0 188:390.0 189:222.0 190:515.0 191:181.0 198:133.0 199:225.0 200:1444.0 201:360.0 202:50950.0 203:10013.0 204:2891.0 205:325.0 206:74.0 215:80.0 218:1837.0 219:230.0 220:101.0 230:420.0 233:23.0 238:22.0 239:30.0 240:24.0 241:38.0 242:41.0 247:44.0 250:35.0 251:30.0 264:60.0 266:15.0 272:45.0 280:28.0 282:40.0 290:39.0 291:2652.0 292:727.0 293:366.0 294:18.0 296:23.0 302:20.0 303:194.0 304:23.0 322:37.0 332:33.0 338:45.0 340:22.0 342:26.0 348:42.0 350:28.0 351:27.0 357:27.0 364:22.0 365:15.0 367:18.0 371:17.0 377:107.0 378:56.0 394:26.0 400:29.0 405:86.0 406:64.0 419:24.0 424:18.0 429:27.0 433:18.0 438:28.0 442:26.0 449:17.0 451:25.0 459:35.0 465:14.0 494:23.0 495:13.0 496:19.0 500:23.0 HMDB00929 C00078 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N C[C@H]([C@@H](C(=O)O)N)O Trans-4-hydroxy-L-proline 459475 158 169618 85:869.0 86:857.0 87:958.0 88:707.0 89:807.0 90:155.0 91:288.0 93:108.0 94:144.0 95:54.0 96:337.0 97:235.0 98:502.0 99:1496.0 100:2830.0 101:2711.0 102:874.0 103:9684.0 104:836.0 105:545.0 106:159.0 108:106.0 109:83.0 110:444.0 111:336.0 112:737.0 113:529.0 114:609.0 115:1904.0 116:6643.0 117:1831.0 118:390.0 119:311.0 120:38.0 121:56.0 122:40.0 123:118.0 124:596.0 125:141.0 126:644.0 127:348.0 128:913.0 129:2541.0 130:675.0 131:871.0 132:138.0 133:1085.0 134:180.0 135:129.0 136:40.0 138:52.0 140:525.0 141:320.0 142:5477.0 143:1208.0 144:607.0 145:70.0 146:69.0 147:3156.0 148:438.0 149:522.0 150:90.0 152:73.0 154:84.0 155:169.0 156:1364.0 157:359.0 158:54727.0 159:8307.0 160:2243.0 161:234.0 168:91.0 170:2486.0 171:359.0 172:146.0 184:76.0 185:72.0 187:37.0 188:70.0 197:16.0 201:26.0 210:20.0 211:53.0 212:26.0 214:38.0 215:31.0 216:48.0 219:25.0 228:30.0 230:125.0 231:158.0 232:65.0 242:95.0 243:21.0 244:37.0 248:15.0 249:30.0 259:50.0 260:3522.0 261:761.0 262:310.0 263:51.0 274:27.0 278:19.0 287:28.0 298:17.0 299:57.0 300:42.0 303:21.0 312:17.0 318:19.0 319:29.0 322:29.0 328:21.0 330:21.0 338:31.0 342:21.0 347:24.0 352:17.0 353:24.0 360:26.0 361:29.0 362:18.0 364:28.0 365:25.0 370:22.0 371:28.0 372:21.0 373:28.0 375:28.0 379:24.0 381:19.0 383:18.0 384:22.0 385:20.0 386:25.0 387:17.0 389:21.0 390:18.0 393:27.0 394:16.0 403:34.0 404:17.0 407:22.0 408:20.0 409:15.0 411:36.0 413:22.0 421:18.0 434:22.0 445:36.0 450:34.0 453:36.0 455:24.0 458:22.0 464:29.0 466:19.0 471:23.0 480:36.0 485:16.0 493:17.0 499:30.0 HMDB00725 C01157 5810 PMMYEEVYMWASQN-DMTCNVIQSA-N C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O Tocopherol alpha- 1067809 237 100 85:207.0 87:84.0 88:72.0 91:780.0 92:83.0 93:140.0 94:40.0 95:435.0 97:218.0 99:100.0 103:358.0 105:440.0 106:76.0 107:223.0 108:54.0 109:243.0 110:64.0 111:199.0 112:52.0 113:56.0 115:104.0 116:123.0 117:293.0 119:705.0 120:82.0 121:197.0 129:158.0 131:400.0 134:108.0 135:351.0 136:189.0 141:89.0 145:154.0 147:430.0 149:213.0 159:143.0 161:190.0 162:65.0 163:233.0 164:77.0 174:64.0 175:152.0 177:175.0 178:150.0 179:135.0 187:130.0 188:82.0 189:159.0 191:142.0 193:493.0 194:161.0 197:35.0 199:33.0 204:38.0 205:199.0 206:104.0 208:676.0 209:334.0 212:19.0 216:56.0 219:104.0 220:108.0 221:766.0 222:220.0 223:549.0 224:131.0 225:56.0 226:34.0 231:78.0 233:136.0 234:136.0 235:155.0 236:4753.0 237:8656.0 238:1427.0 239:294.0 240:83.0 245:59.0 246:60.0 248:107.0 249:161.0 258:21.0 261:104.0 262:144.0 263:50.0 268:51.0 270:30.0 274:30.0 275:121.0 276:56.0 277:443.0 278:93.0 283:83.0 284:14.0 287:26.0 290:24.0 291:53.0 295:45.0 316:19.0 338:24.0 343:37.0 355:33.0 359:26.0 360:19.0 361:39.0 369:24.0 390:30.0 391:27.0 398:20.0 406:32.0 420:28.0 429:14.0 445:18.0 451:21.0 455:21.0 465:20.0 478:21.0 490:25.0 500:43.0 HMDB01358 LMPR01090002 C00376 638015 NCYCYZXNIZJOKI-OVSJKPMPSA-N CCCCCCCC/C=CCCCCCCCC(=O)O Thymine 420133 255 1692 85:666.0 86:403.0 87:19.0 88:154.0 89:59.0 93:39.0 95:146.0 96:167.0 97:1054.0 98:449.0 99:544.0 100:1474.0 101:116.0 102:23.0 105:17.0 106:562.0 107:491.0 108:82.0 109:39.0 110:831.0 111:563.0 112:311.0 113:8547.0 114:897.0 115:368.0 117:358.0 118:32.0 119:29.0 120:1384.0 121:49.0 123:97.0 124:39.0 125:126.0 126:53.0 127:157.0 129:12.0 130:638.0 131:1043.0 132:150.0 133:491.0 134:105.0 136:32.0 138:12.0 139:141.0 140:1749.0 141:240.0 142:107.0 143:162.0 144:100.0 147:5740.0 148:594.0 149:415.0 152:10.0 153:11.0 154:136.0 155:15.0 156:31.0 157:56.0 158:473.0 159:80.0 162:1.0 164:9.0 165:68.0 166:8.0 167:5.0 169:168.0 170:43.0 174:40.0 181:25.0 182:69.0 183:140.0 184:14.0 185:494.0 186:52.0 196:36.0 197:113.0 198:63.0 199:102.0 211:28.0 225:19.0 228:69.0 239:594.0 240:139.0 241:57.0 242:35.0 254:3.0 255:9015.0 256:2108.0 257:800.0 258:145.0 264:10.0 269:50.0 270:2470.0 271:527.0 272:190.0 274:6.0 275:15.0 287:8.0 297:2.0 301:14.0 303:21.0 312:7.0 328:24.0 332:12.0 335:6.0 338:35.0 341:11.0 349:7.0 363:15.0 368:1.0 391:11.0 396:8.0 410:14.0 413:7.0 434:6.0 442:16.0 452:7.0 455:8.0 458:10.0 465:43.0 467:21.0 494:23.0 495:14.0 499:2.0 HMDB00262 C00178 1135 RWQNBRDOKXIBIV-UHFFFAOYSA-N CC1=CNC(=O)NC1=O Threonine 408777 218 171298 85:3292.0 86:8314.0 87:9239.0 88:2146.0 89:1384.0 90:306.0 91:153.0 92:315.0 94:182.0 97:494.0 98:2338.0 100:29753.0 101:59367.0 102:12275.0 103:7014.0 104:972.0 105:1395.0 108:157.0 109:69.0 110:316.0 112:1534.0 113:915.0 114:5652.0 115:7842.0 116:2291.0 117:82641.0 118:9093.0 119:5575.0 120:42.0 121:295.0 122:99.0 125:29.0 128:17938.0 129:15821.0 130:16106.0 131:15835.0 132:12042.0 133:17512.0 134:3015.0 135:1861.0 136:223.0 139:106.0 141:125.0 142:589.0 143:453.0 144:1957.0 145:997.0 147:35599.0 148:6204.0 149:4547.0 150:415.0 151:404.0 153:72.0 156:188.0 157:440.0 158:2185.0 159:3215.0 160:1970.0 161:779.0 162:374.0 163:463.0 164:255.0 165:120.0 166:108.0 167:57.0 168:61.0 169:104.0 171:333.0 172:911.0 173:493.0 174:1437.0 175:500.0 176:861.0 177:1275.0 178:302.0 179:185.0 181:100.0 182:96.0 183:89.0 186:1460.0 187:457.0 188:670.0 189:592.0 191:1714.0 192:374.0 194:110.0 195:114.0 196:84.0 198:53.0 199:66.0 200:194.0 202:5773.0 203:7957.0 204:3261.0 205:1235.0 207:51.0 211:50.0 213:11.0 214:200.0 216:242.0 217:633.0 218:41522.0 219:49819.0 220:12103.0 221:5405.0 222:443.0 223:303.0 229:18.0 230:425.0 231:154.0 232:614.0 233:218.0 236:92.0 241:63.0 244:68.0 246:145.0 248:487.0 249:159.0 250:20.0 265:73.0 277:125.0 289:65.0 290:59.0 291:9404.0 292:7839.0 293:3479.0 294:896.0 295:353.0 296:95.0 316:28.0 320:1612.0 321:576.0 322:290.0 323:128.0 356:26.0 385:31.0 406:34.0 410:23.0 424:28.0 HMDB00167 C00188 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N CC(C)[C@@H](C(=O)O)N Threonic acid 497572 292 172 86:78.0 87:500.0 88:136.0 89:1131.0 90:139.0 91:82.0 95:22.0 98:80.0 99:146.0 101:890.0 102:4177.0 103:5003.0 104:619.0 105:374.0 111:46.0 112:15.0 113:201.0 115:359.0 116:115.0 117:5872.0 118:496.0 119:430.0 121:39.0 128:64.0 129:1372.0 130:3055.0 131:1659.0 132:232.0 133:2893.0 134:460.0 135:237.0 136:30.0 141:29.0 143:619.0 144:80.0 145:104.0 147:16627.0 148:2848.0 149:2024.0 152:34.0 157:244.0 161:71.0 162:29.0 163:159.0 164:34.0 165:37.0 171:24.0 173:41.0 175:180.0 176:24.0 177:400.0 178:76.0 184:25.0 185:30.0 189:700.0 190:172.0 191:229.0 192:57.0 193:39.0 203:215.0 204:454.0 205:2260.0 206:388.0 207:395.0 208:72.0 209:29.0 214:15.0 217:2303.0 218:469.0 219:305.0 220:2310.0 221:932.0 222:293.0 223:98.0 224:18.0 229:33.0 231:44.0 234:15.0 242:24.0 243:17.0 245:385.0 246:72.0 254:22.0 265:16.0 277:34.0 279:33.0 281:18.0 290:15.0 291:317.0 292:2910.0 293:822.0 294:204.0 296:29.0 297:20.0 305:68.0 319:223.0 321:78.0 376:19.0 379:47.0 410:52.0 421:21.0 447:20.0 448:17.0 465:13.0 469:21.0 478:30.0 480:29.0 HMDB0062620 C01620 5460407 JPIJQSOTBSSVTP-STHAYSLISA-N CCCCCCCC/C=CCCCCCCCC(=O)OC(CO)CO Taurine 556690 326 411 86:2130.0 87:334.0 88:217.0 89:78.0 92:47.0 93:57.0 97:88.0 98:93.0 99:119.0 100:4174.0 101:454.0 102:217.0 103:217.0 107:36.0 108:25.0 109:19.0 112:58.0 113:180.0 114:847.0 115:350.0 116:363.0 117:448.0 118:82.0 119:207.0 120:64.0 121:24.0 122:20.0 123:74.0 125:29.0 126:59.0 127:101.0 128:32.0 129:92.0 130:2016.0 131:964.0 132:316.0 133:2858.0 134:422.0 135:269.0 139:20.0 143:41.0 144:51.0 146:193.0 147:7511.0 148:1222.0 149:634.0 150:83.0 152:70.0 153:97.0 154:40.0 155:20.0 158:77.0 160:649.0 161:109.0 162:69.0 163:22.0 165:17.0 170:31.0 172:580.0 173:127.0 174:2470.0 175:412.0 176:155.0 186:17.0 187:44.0 188:1140.0 189:242.0 190:113.0 195:65.0 196:49.0 201:14.0 204:34.0 205:41.0 210:25.0 211:131.0 213:21.0 215:13.0 225:650.0 226:79.0 227:83.0 231:21.0 238:473.0 239:70.0 240:60.0 242:22.0 247:16.0 248:196.0 251:14.0 252:22.0 254:26.0 255:36.0 261:27.0 262:16.0 267:15.0 269:24.0 275:18.0 277:16.0 279:37.0 281:26.0 284:17.0 286:27.0 290:13.0 292:32.0 296:32.0 297:39.0 299:14.0 301:14.0 302:16.0 303:39.0 305:31.0 306:16.0 307:15.0 308:21.0 309:22.0 318:18.0 321:22.0 323:12.0 325:86.0 326:2877.0 327:829.0 328:461.0 329:136.0 330:55.0 332:28.0 334:21.0 335:26.0 336:17.0 337:18.0 342:21.0 343:20.0 347:20.0 354:21.0 355:21.0 356:29.0 363:14.0 364:21.0 369:26.0 371:23.0 372:21.0 376:25.0 378:19.0 379:27.0 380:29.0 381:28.0 382:22.0 385:29.0 387:25.0 388:29.0 391:31.0 392:22.0 394:22.0 395:29.0 396:27.0 397:31.0 401:24.0 403:34.0 404:22.0 405:30.0 406:26.0 407:29.0 408:18.0 416:33.0 417:19.0 418:30.0 420:28.0 421:13.0 423:14.0 426:21.0 427:25.0 428:41.0 429:19.0 430:31.0 433:26.0 435:13.0 436:18.0 438:25.0 439:14.0 440:31.0 441:20.0 442:17.0 445:26.0 447:37.0 451:16.0 453:31.0 454:17.0 456:20.0 457:25.0 458:18.0 459:17.0 461:20.0 462:23.0 463:23.0 464:25.0 465:27.0 467:15.0 468:15.0 469:22.0 472:31.0 474:25.0 477:18.0 481:30.0 483:34.0 485:41.0 486:14.0 490:19.0 491:27.0 492:16.0 HMDB00251 C00245 1123 XOAAWQZATWQOTB-UHFFFAOYSA-N C(CS(=O)(=O)O)N Tagatose 636627 307 3356 85:235.0 87:47.0 88:246.0 89:1335.0 90:112.0 93:31.0 94:11.0 95:70.0 96:26.0 97:18.0 98:112.0 100:262.0 101:168.0 102:158.0 103:8765.0 104:663.0 105:447.0 106:23.0 107:10.0 110:274.0 111:123.0 112:64.0 113:259.0 114:1217.0 115:16.0 116:207.0 117:872.0 118:160.0 119:96.0 121:52.0 122:71.0 123:57.0 124:16.0 125:19.0 126:175.0 127:192.0 128:1.0 129:815.0 130:1.0 131:286.0 132:74.0 133:991.0 137:9.0 138:15.0 139:1.0 140:12.0 141:68.0 142:123.0 144:26.0 145:43.0 146:7.0 147:3585.0 148:642.0 149:364.0 150:75.0 152:1.0 155:19.0 156:9.0 161:38.0 163:117.0 164:2.0 165:39.0 166:9.0 167:23.0 168:50.0 169:68.0 170:109.0 171:26.0 172:153.0 173:458.0 174:28.0 175:97.0 176:101.0 177:28.0 178:12.0 180:8.0 184:61.0 185:32.0 186:29.0 187:30.0 189:968.0 190:208.0 191:384.0 192:117.0 193:79.0 194:25.0 195:75.0 196:4.0 198:123.0 200:35.0 201:115.0 202:115.0 203:112.0 204:415.0 205:354.0 206:191.0 207:37.0 213:1.0 214:47.0 216:66.0 217:5467.0 218:1213.0 219:417.0 220:5.0 221:13.0 222:56.0 226:68.0 228:97.0 229:15.0 231:69.0 232:88.0 233:25.0 235:30.0 236:30.0 242:23.0 244:85.0 245:22.0 246:11.0 247:10.0 253:53.0 254:16.0 255:3.0 256:50.0 258:3.0 259:30.0 260:111.0 262:216.0 263:118.0 266:21.0 268:6.0 270:21.0 273:5.0 275:11.0 276:40.0 277:378.0 278:63.0 279:36.0 287:11.0 288:55.0 290:50.0 291:32.0 292:45.0 299:2.0 300:4.0 302:40.0 303:19.0 304:60.0 306:3.0 307:1460.0 308:377.0 309:206.0 311:15.0 315:27.0 317:24.0 318:21.0 319:56.0 320:28.0 321:32.0 324:12.0 325:17.0 331:3.0 335:82.0 342:30.0 345:8.0 347:8.0 350:10.0 358:14.0 359:46.0 361:55.0 364:168.0 365:28.0 366:33.0 368:8.0 372:5.0 375:8.0 386:3.0 388:6.0 390:37.0 393:21.0 398:24.0 400:18.0 412:8.0 423:6.0 431:4.0 435:3.0 436:32.0 438:18.0 442:34.0 451:3.0 457:15.0 460:8.0 462:21.0 464:12.0 465:1.0 470:23.0 477:13.0 496:6.0 499:38.0 C00795 439312 LKDRXBCSQODPBY-OEXCPVAWSA-N C([C@@H](C([C@H](CO)O)O)O)O Sucrose 912704 271 16661 85:23797.0 86:3499.0 87:23892.0 88:12950.0 89:58321.0 90:5727.0 91:5072.0 92:769.0 93:1945.0 94:1780.0 95:5674.0 96:847.0 97:15080.0 98:3953.0 99:26594.0 100:3626.0 101:68237.0 102:31677.0 103:932335.0 104:85404.0 105:39516.0 106:2237.0 107:1067.0 108:731.0 109:55123.0 110:3888.0 111:24964.0 112:3934.0 113:41505.0 114:9666.0 115:31782.0 116:33587.0 117:219840.0 118:23267.0 119:27738.0 120:2710.0 121:2031.0 122:380.0 123:1459.0 124:716.0 125:8296.0 126:2569.0 127:25628.0 128:7347.0 129:710832.0 130:89620.0 131:138755.0 132:20640.0 133:213288.0 134:29155.0 135:21690.0 136:2273.0 137:2395.0 138:786.0 139:21945.0 140:6962.0 141:31899.0 142:26453.0 143:123116.0 144:16924.0 145:31616.0 146:5593.0 147:1058563.0 148:157850.0 149:138735.0 150:16646.0 151:15340.0 152:2733.0 153:25562.0 154:7366.0 155:104317.0 156:19273.0 157:129808.0 158:17821.0 159:20063.0 160:3242.0 161:11723.0 162:2649.0 163:22856.0 164:4063.0 165:2353.0 166:1826.0 167:8494.0 168:2383.0 169:634829.0 170:90186.0 171:52759.0 172:6909.0 173:23557.0 174:4652.0 175:20559.0 176:3908.0 177:23903.0 178:4283.0 179:2589.0 180:826.0 181:12530.0 182:4128.0 183:39931.0 184:6177.0 185:12383.0 186:2413.0 187:8333.0 188:1966.0 189:135347.0 190:30406.0 191:187704.0 192:33791.0 193:14053.0 194:1674.0 195:1670.0 196:890.0 197:3077.0 198:1161.0 199:19141.0 200:3345.0 201:12806.0 202:5942.0 203:45282.0 204:100026.0 205:77651.0 206:19439.0 207:9923.0 208:2062.0 209:1406.0 210:486.0 211:2599.0 212:1049.0 213:2795.0 214:1224.0 215:35694.0 216:10466.0 217:872071.0 218:202783.0 219:94358.0 220:16590.0 221:38981.0 222:8685.0 223:5638.0 224:1246.0 225:1441.0 226:556.0 227:15491.0 228:4548.0 229:51636.0 230:61719.0 231:50738.0 232:15890.0 233:18837.0 234:5965.0 235:2466.0 236:835.0 237:936.0 238:467.0 239:3887.0 240:1234.0 241:14253.0 242:5497.0 243:205624.0 244:50556.0 245:56145.0 246:14398.0 247:17879.0 248:4288.0 249:2331.0 250:957.0 251:496.0 252:628.0 253:204.0 254:880.0 255:9833.0 256:4831.0 257:60204.0 258:15270.0 259:24508.0 260:5873.0 261:3098.0 262:1346.0 263:3862.0 264:1564.0 265:4763.0 266:1513.0 267:478.0 268:229.0 269:1178.0 270:2594.0 271:238849.0 272:59367.0 273:38129.0 274:7669.0 275:5043.0 276:1501.0 277:4020.0 278:2748.0 279:2422.0 280:1090.0 282:11.0 283:309.0 284:1481.0 285:1096.0 286:581.0 287:1577.0 288:1558.0 289:5102.0 290:2015.0 291:23688.0 292:7974.0 293:8360.0 294:2612.0 295:1016.0 296:519.0 297:678.0 298:392.0 299:442.0 300:223.0 301:764.0 302:587.0 303:6735.0 304:5087.0 305:22392.0 306:10497.0 307:5805.0 308:1944.0 309:881.0 310:932.0 311:663.0 312:326.0 313:393.0 314:275.0 315:768.0 316:668.0 317:10395.0 318:5884.0 319:66890.0 320:27280.0 321:12262.0 322:3448.0 323:1101.0 324:505.0 325:324.0 326:203.0 328:51.0 329:541.0 330:954.0 331:30546.0 332:13437.0 333:8124.0 334:2963.0 335:1661.0 336:661.0 337:567.0 338:264.0 339:115.0 340:58.0 343:181.0 344:464.0 345:9713.0 346:4312.0 347:7434.0 348:3105.0 349:2243.0 350:629.0 351:341.0 352:142.0 353:170.0 354:118.0 355:47.0 356:110.0 357:7.0 358:189.0 359:1360.0 360:20274.0 361:932605.0 362:306548.0 363:152119.0 364:36060.0 365:11193.0 366:2530.0 367:842.0 368:352.0 369:213.0 370:172.0 371:185.0 372:178.0 373:1504.0 374:1299.0 375:546.0 376:300.0 377:1263.0 378:1230.0 379:1101.0 380:570.0 381:555.0 382:218.0 383:182.0 384:138.0 385:152.0 386:200.0 387:123.0 388:185.0 389:154.0 390:32.0 391:358.0 392:226.0 393:545.0 394:264.0 395:309.0 396:332.0 397:343.0 398:355.0 399:402.0 400:491.0 401:308.0 402:451.0 403:450.0 404:554.0 405:962.0 406:808.0 407:688.0 408:487.0 409:458.0 410:326.0 411:400.0 412:268.0 413:406.0 414:334.0 415:5.0 416:160.0 417:380.0 418:425.0 419:534.0 420:554.0 421:762.0 422:576.0 423:490.0 424:386.0 425:328.0 426:329.0 427:367.0 428:217.0 429:57.0 430:4.0 431:126.0 432:137.0 433:502.0 434:539.0 435:5099.0 436:9801.0 437:108866.0 438:52513.0 439:28274.0 440:8717.0 441:2505.0 442:490.0 443:107.0 444:7.0 449:639.0 450:8775.0 451:52977.0 452:25331.0 453:12960.0 454:4109.0 455:1041.0 456:228.0 457:73.0 458:16.0 459:10.0 460:18.0 462:31.0 463:1411.0 464:1235.0 465:687.0 466:387.0 467:879.0 468:380.0 469:159.0 477:38.0 478:36.0 479:59.0 480:36.0 481:422.0 482:170.0 489:40.0 490:1.0 492:1.0 HMDB00258 C00089 5988 CZMRCDWAGMRECN-UGDNZRGBSA-N C(CCN)C[C@@H](C(=O)O)N Succinic acid 370608 247 161 85:303.0 87:764.0 88:359.0 89:340.0 91:55.0 92:42.0 95:84.0 98:86.0 99:324.0 101:577.0 102:330.0 103:701.0 104:172.0 105:342.0 106:78.0 107:93.0 111:30.0 113:629.0 114:213.0 115:891.0 116:1231.0 117:1124.0 118:170.0 119:320.0 120:104.0 124:22.0 126:77.0 128:196.0 129:6064.0 130:1045.0 131:1466.0 132:345.0 133:2204.0 135:234.0 136:65.0 137:16.0 138:15.0 142:39.0 143:223.0 145:378.0 147:57887.0 148:9490.0 149:4894.0 150:507.0 151:148.0 152:18.0 153:16.0 155:36.0 156:209.0 157:342.0 158:67.0 160:64.0 161:78.0 162:53.0 163:149.0 164:28.0 170:80.0 171:91.0 172:2182.0 173:1171.0 175:368.0 176:107.0 179:22.0 181:91.0 182:18.0 183:39.0 185:50.0 186:60.0 187:85.0 188:116.0 190:87.0 191:226.0 192:23.0 193:56.0 195:64.0 196:30.0 197:56.0 198:26.0 199:30.0 200:30.0 201:196.0 203:159.0 204:37.0 206:23.0 207:41.0 211:17.0 213:36.0 215:182.0 216:174.0 217:94.0 218:309.0 219:42.0 222:28.0 226:18.0 227:23.0 228:28.0 229:19.0 230:28.0 232:16.0 238:26.0 239:16.0 241:38.0 247:3158.0 248:569.0 249:300.0 250:51.0 251:19.0 256:27.0 259:27.0 261:22.0 262:125.0 264:21.0 267:16.0 268:26.0 270:40.0 272:27.0 278:17.0 279:22.0 280:30.0 281:24.0 284:17.0 287:32.0 288:30.0 290:15.0 291:41.0 292:17.0 296:35.0 308:33.0 310:34.0 313:21.0 314:21.0 315:31.0 316:19.0 325:17.0 326:25.0 327:27.0 330:16.0 331:42.0 332:30.0 335:24.0 336:43.0 340:21.0 343:20.0 346:33.0 347:17.0 348:25.0 350:19.0 351:37.0 352:12.0 356:18.0 364:14.0 369:21.0 371:31.0 372:19.0 374:22.0 375:30.0 376:30.0 378:35.0 379:27.0 383:18.0 387:27.0 390:29.0 391:23.0 392:35.0 397:22.0 398:19.0 399:29.0 400:18.0 406:42.0 409:21.0 410:28.0 413:25.0 414:24.0 415:21.0 416:38.0 417:29.0 418:32.0 419:21.0 420:31.0 421:30.0 422:30.0 423:25.0 424:23.0 425:34.0 426:40.0 429:39.0 431:46.0 432:24.0 434:16.0 435:25.0 436:33.0 437:38.0 438:22.0 439:22.0 440:48.0 441:38.0 442:22.0 443:17.0 444:21.0 445:21.0 446:26.0 447:37.0 448:35.0 449:35.0 450:39.0 451:42.0 453:18.0 455:31.0 457:23.0 458:15.0 459:29.0 461:35.0 462:44.0 463:35.0 464:45.0 465:17.0 466:21.0 468:12.0 469:28.0 472:32.0 473:28.0 477:34.0 478:48.0 480:18.0 484:37.0 486:44.0 488:18.0 489:42.0 490:26.0 491:39.0 492:25.0 493:16.0 494:16.0 496:19.0 497:17.0 499:27.0 HMDB00254 LMFA01170043 C00042 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N C(CC(=O)O)C(=O)O Squalene 976237 95 23042 85:30.0 86:24.0 89:29.0 91:1210.0 92:419.0 93:2657.0 94:934.0 95:3637.0 96:426.0 97:225.0 105:675.0 106:136.0 107:1531.0 108:365.0 109:1353.0 110:180.0 111:108.0 112:7.0 115:78.0 116:94.0 117:38.0 118:27.0 119:622.0 120:164.0 121:1823.0 122:370.0 123:1104.0 124:151.0 125:39.0 128:103.0 129:12.0 131:224.0 132:45.0 133:266.0 134:264.0 135:782.0 136:1304.0 137:1202.0 138:116.0 139:4.0 140:15.0 141:17.0 142:2.0 144:84.0 145:52.0 147:168.0 148:33.0 149:745.0 150:122.0 151:59.0 152:15.0 153:16.0 154:15.0 158:4.0 159:86.0 161:201.0 162:91.0 163:152.0 164:36.0 173:54.0 175:184.0 176:20.0 177:98.0 181:2.0 186:3.0 188:10.0 189:159.0 190:55.0 191:91.0 192:101.0 193:34.0 195:2.0 198:32.0 201:11.0 203:119.0 204:97.0 205:16.0 206:1.0 207:105.0 208:16.0 215:34.0 216:11.0 217:60.0 218:30.0 219:3.0 220:13.0 223:11.0 225:3.0 227:5.0 231:54.0 234:13.0 245:6.0 248:13.0 250:13.0 251:9.0 253:20.0 256:12.0 257:24.0 261:15.0 272:10.0 273:7.0 276:2.0 290:5.0 291:4.0 292:4.0 293:1.0 294:1.0 296:6.0 308:5.0 312:2.0 316:14.0 326:4.0 328:12.0 331:2.0 338:26.0 341:25.0 343:11.0 347:16.0 353:8.0 355:22.0 356:6.0 360:22.0 361:38.0 365:2.0 366:26.0 367:7.0 368:33.0 374:3.0 378:2.0 379:9.0 380:12.0 387:3.0 388:44.0 390:6.0 394:16.0 395:40.0 402:7.0 403:8.0 404:6.0 407:3.0 411:8.0 417:4.0 419:23.0 420:16.0 429:8.0 430:17.0 432:6.0 434:6.0 443:17.0 456:7.0 457:2.0 458:10.0 461:22.0 462:5.0 465:1.0 467:14.0 472:22.0 474:22.0 477:7.0 478:10.0 479:7.0 486:12.0 487:5.0 492:13.0 496:15.0 498:22.0 499:11.0 LMPR0106010002 C00751 638072 YYGNTYWPHWGJRM-AAJYLUCBSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O Sorbitol 667922 217 162 85:588.0 86:704.0 88:1768.0 89:8743.0 90:652.0 91:1094.0 92:168.0 93:127.0 94:89.0 97:2807.0 98:1048.0 99:1610.0 100:506.0 101:5089.0 102:848.0 103:48732.0 104:4923.0 105:2703.0 106:215.0 109:509.0 110:185.0 111:1108.0 112:146.0 113:1262.0 114:181.0 115:2342.0 116:957.0 117:28648.0 118:2694.0 119:2266.0 120:260.0 121:427.0 123:238.0 124:184.0 125:365.0 126:341.0 127:1107.0 129:20376.0 130:3176.0 131:6565.0 132:1009.0 133:14598.0 134:2015.0 135:966.0 136:167.0 137:208.0 138:235.0 139:205.0 140:167.0 141:605.0 142:358.0 143:4717.0 144:494.0 145:966.0 146:281.0 147:69563.0 148:12235.0 149:8372.0 150:559.0 151:534.0 152:185.0 153:407.0 155:923.0 156:304.0 157:13835.0 158:1728.0 159:920.0 161:501.0 162:120.0 163:999.0 164:235.0 165:86.0 166:123.0 167:268.0 168:107.0 169:761.0 170:173.0 172:59.0 173:380.0 174:229.0 175:1331.0 176:290.0 177:778.0 178:211.0 183:1324.0 184:244.0 186:387.0 187:238.0 188:87.0 189:6785.0 190:1762.0 191:6067.0 192:1019.0 193:563.0 194:164.0 195:154.0 196:204.0 197:95.0 198:56.0 200:106.0 201:445.0 202:197.0 203:793.0 204:6829.0 205:30832.0 206:5855.0 207:3196.0 208:471.0 209:153.0 210:40.0 211:37.0 212:28.0 213:336.0 214:403.0 215:418.0 216:171.0 217:30221.0 218:6026.0 219:2710.0 220:460.0 221:1707.0 222:417.0 223:241.0 224:82.0 225:94.0 226:83.0 227:1058.0 228:409.0 229:3000.0 230:905.0 231:2575.0 232:620.0 233:270.0 234:69.0 235:69.0 236:62.0 237:122.0 239:317.0 240:318.0 241:178.0 242:316.0 243:412.0 244:135.0 245:133.0 246:126.0 247:218.0 248:85.0 249:75.0 250:64.0 251:63.0 253:67.0 254:72.0 255:1017.0 256:263.0 257:354.0 258:82.0 259:521.0 260:163.0 261:126.0 262:65.0 263:70.0 264:61.0 265:325.0 266:101.0 267:63.0 268:50.0 269:86.0 271:111.0 273:195.0 275:61.0 276:70.0 277:1234.0 278:623.0 279:305.0 280:104.0 281:69.0 282:43.0 283:21.0 284:36.0 285:18.0 286:35.0 287:39.0 288:63.0 289:50.0 290:54.0 291:1018.0 292:374.0 293:163.0 294:88.0 295:48.0 300:16.0 301:31.0 302:19.0 303:47.0 304:49.0 305:1109.0 306:642.0 307:4062.0 308:1131.0 309:560.0 310:90.0 311:52.0 312:25.0 313:36.0 314:39.0 315:42.0 316:32.0 317:107.0 318:352.0 319:18662.0 320:5651.0 321:2474.0 322:481.0 323:149.0 324:44.0 325:19.0 327:22.0 328:35.0 329:112.0 330:62.0 331:1172.0 332:446.0 333:431.0 334:116.0 335:81.0 337:43.0 338:30.0 342:26.0 343:33.0 344:64.0 345:683.0 346:270.0 347:141.0 348:36.0 349:61.0 350:40.0 351:40.0 352:42.0 353:41.0 354:21.0 355:31.0 356:24.0 358:32.0 359:31.0 360:25.0 361:33.0 362:47.0 363:23.0 365:32.0 366:38.0 367:33.0 368:20.0 369:26.0 372:27.0 374:26.0 376:42.0 377:27.0 378:58.0 379:23.0 381:23.0 382:13.0 383:32.0 385:21.0 387:30.0 389:27.0 391:39.0 392:28.0 393:33.0 394:29.0 395:44.0 396:29.0 398:19.0 399:43.0 401:22.0 402:26.0 404:42.0 405:26.0 406:45.0 407:36.0 408:28.0 409:106.0 410:66.0 411:21.0 416:34.0 418:29.0 419:206.0 420:150.0 421:397.0 422:176.0 423:87.0 424:32.0 425:25.0 426:23.0 427:35.0 428:32.0 429:32.0 430:32.0 431:47.0 432:21.0 433:16.0 434:77.0 435:32.0 439:50.0 440:28.0 441:33.0 442:17.0 447:26.0 448:30.0 450:31.0 451:24.0 452:26.0 453:37.0 455:23.0 456:21.0 457:23.0 458:30.0 459:25.0 462:51.0 465:23.0 467:30.0 468:36.0 469:35.0 470:39.0 473:19.0 474:32.0 475:34.0 476:25.0 477:35.0 478:30.0 479:47.0 480:38.0 481:46.0 483:17.0 484:30.0 485:41.0 486:40.0 487:20.0 489:45.0 491:46.0 496:29.0 497:32.0 498:13.0 500:18.0 HMDB00247 C00794 5780 FBPFZTCFMRRESA-JGWLITMVSA-N C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O Serine 395020 218 25 85:536.0 86:1604.0 87:945.0 88:1874.0 89:1384.0 90:199.0 91:148.0 95:84.0 97:103.0 98:189.0 99:283.0 100:23226.0 101:3557.0 102:1780.0 103:3612.0 104:267.0 105:217.0 109:46.0 110:192.0 112:43.0 113:186.0 114:2146.0 115:2068.0 116:7090.0 117:3142.0 118:630.0 119:872.0 120:104.0 122:24.0 125:17.0 128:249.0 129:255.0 130:1752.0 131:2506.0 132:2800.0 133:5975.0 134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0 HMDB00187 C00065 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N C[C@@H](C(=O)O)N Salicylaldehyde 406586 193 31381 87:65.0 88:27.0 91:2744.0 92:52.0 93:36.0 96:138.0 106:52.0 116:33.0 119:4401.0 120:166.0 121:90.0 122:22.0 131:176.0 147:3598.0 148:313.0 149:2954.0 150:336.0 161:43.0 163:81.0 165:50.0 177:40.0 191:84.0 193:3524.0 194:513.0 195:154.0 207:198.0 208:407.0 215:48.0 221:2397.0 222:521.0 223:306.0 224:98.0 225:11.0 249:78.0 251:65.0 254:26.0 255:54.0 264:27.0 267:587.0 268:77.0 269:124.0 281:629.0 282:178.0 285:48.0 286:39.0 287:33.0 290:32.0 295:60.0 297:26.0 302:9.0 303:28.0 305:52.0 306:11.0 318:57.0 323:37.0 340:28.0 341:52.0 346:51.0 353:49.0 355:269.0 356:26.0 357:65.0 360:32.0 367:35.0 370:34.0 383:42.0 384:46.0 386:30.0 388:49.0 392:63.0 411:11.0 418:7.0 429:30.0 433:43.0 442:49.0 448:31.0 463:30.0 465:18.0 491:12.0 HMDB0034170 C06202 6998 SMQUZDBALVYZAC-UHFFFAOYSA-N C([C@H](C([C@H](CO)O)O)O)O Ribose 553078 217 125857 86:256.0 88:77.0 89:2341.0 90:204.0 100:1244.0 102:397.0 103:25101.0 104:1858.0 105:1542.0 106:124.0 108:202.0 114:250.0 115:266.0 116:1750.0 117:824.0 118:141.0 119:131.0 125:92.0 128:189.0 130:320.0 131:658.0 132:835.0 133:1894.0 134:477.0 136:515.0 137:128.0 139:82.0 140:98.0 141:460.0 145:269.0 146:79.0 147:4568.0 148:451.0 153:48.0 158:165.0 159:162.0 160:1561.0 161:254.0 162:96.0 163:46.0 164:51.0 165:34.0 168:56.0 172:155.0 174:132.0 175:76.0 178:50.0 188:322.0 189:2784.0 190:337.0 191:329.0 193:31.0 198:97.0 200:81.0 201:83.0 202:59.0 207:64.0 216:158.0 218:175.0 219:158.0 221:60.0 231:435.0 232:126.0 233:441.0 234:43.0 235:30.0 258:124.0 259:40.0 262:186.0 272:44.0 274:83.0 277:453.0 278:157.0 279:84.0 287:21.0 291:71.0 303:22.0 305:53.0 306:60.0 307:2269.0 308:661.0 309:268.0 310:43.0 333:39.0 334:104.0 362:40.0 424:16.0 432:16.0 HMDB00283 C00121 5779 HMFHBZSHGGEWLO-SOOFDHNKSA-N C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O Ribonic acid 597646 292 84543 86:34.0 87:189.0 88:350.0 89:1206.0 93:89.0 97:163.0 99:271.0 101:1055.0 102:1149.0 103:14449.0 104:1343.0 105:510.0 111:142.0 113:391.0 114:65.0 115:244.0 116:292.0 117:4183.0 118:357.0 119:78.0 125:85.0 129:1808.0 130:1437.0 131:1358.0 132:316.0 133:4108.0 134:646.0 135:379.0 141:281.0 142:49.0 143:1809.0 144:219.0 145:92.0 147:15767.0 148:2552.0 149:1820.0 150:145.0 151:61.0 157:484.0 159:32.0 161:10.0 163:23.0 169:25.0 170:30.0 173:26.0 175:356.0 176:76.0 177:116.0 178:27.0 185:120.0 187:38.0 189:2428.0 190:352.0 191:906.0 192:80.0 193:89.0 194:28.0 198:15.0 201:107.0 203:52.0 204:1478.0 205:1536.0 206:430.0 207:527.0 208:79.0 209:67.0 213:47.0 214:37.0 215:139.0 216:37.0 217:6180.0 218:1237.0 219:846.0 220:195.0 221:756.0 222:185.0 223:103.0 224:26.0 229:102.0 230:37.0 231:118.0 232:57.0 233:49.0 245:11.0 246:35.0 252:17.0 257:359.0 258:107.0 259:19.0 262:13.0 263:31.0 266:90.0 267:31.0 276:8.0 277:441.0 278:178.0 279:107.0 280:13.0 289:32.0 290:12.0 291:188.0 292:4938.0 293:1422.0 294:700.0 295:175.0 296:14.0 303:73.0 305:792.0 306:277.0 307:714.0 308:242.0 309:84.0 317:13.0 319:63.0 320:41.0 331:186.0 332:87.0 333:1015.0 334:203.0 335:172.0 348:36.0 349:17.0 379:32.0 380:6.0 393:47.0 394:7.0 421:17.0 422:28.0 424:39.0 470:24.0 HMDB00867 C01685 5460677 QXKAIJAYHKCRRA-BXXZVTAOSA-N C1[C@H]([C@H](C(=O)O1)O)O Ribitol 575497 217 7362 85:248.0 86:43.0 87:65.0 88:62.0 89:897.0 90:98.0 92:20.0 95:22.0 99:113.0 100:224.0 101:774.0 102:28.0 103:6316.0 104:624.0 105:415.0 107:35.0 109:433.0 110:374.0 111:71.0 112:1.0 113:273.0 114:80.0 115:19.0 116:274.0 117:7478.0 118:701.0 119:297.0 126:2.0 128:44.0 129:3713.0 130:874.0 131:1633.0 132:149.0 133:1838.0 134:180.0 135:129.0 136:1.0 140:1.0 142:152.0 143:478.0 145:98.0 146:11.0 147:7935.0 148:1218.0 149:625.0 154:14.0 155:280.0 156:23.0 157:910.0 158:67.0 159:46.0 160:682.0 161:214.0 163:96.0 168:28.0 170:214.0 171:249.0 172:78.0 175:33.0 177:60.0 184:254.0 186:170.0 187:30.0 188:1.0 189:1390.0 190:239.0 191:807.0 192:173.0 199:50.0 201:192.0 203:352.0 204:1100.0 205:2227.0 206:389.0 207:148.0 211:6.0 216:1.0 217:5564.0 218:1297.0 219:501.0 220:120.0 221:136.0 223:16.0 224:117.0 228:1.0 229:104.0 230:12.0 231:45.0 233:16.0 234:26.0 239:7.0 243:251.0 244:59.0 245:4.0 246:1.0 251:165.0 277:387.0 278:34.0 279:2.0 297:7.0 299:30.0 302:17.0 305:61.0 307:471.0 308:88.0 309:19.0 317:81.0 319:760.0 320:194.0 321:144.0 322:1.0 332:138.0 349:39.0 HMDB00508 C00474 827 HEBKCHPVOIAQTA-ZXFHETKHSA-N C(C(C(C(CO)O)O)O)O Pyruvic acid 213805 174 5864 86:84.0 89:7609.0 90:671.0 91:90.0 98:6.0 99:2390.0 100:1953.0 101:104.0 110:81.0 114:306.0 115:3591.0 116:333.0 117:2148.0 118:94.0 130:355.0 136:66.0 143:134.0 144:3.0 148:23.0 158:709.0 159:180.0 160:5.0 173:5.0 174:9542.0 175:1130.0 176:403.0 184:60.0 189:139.0 191:166.0 199:33.0 208:6.0 209:2.0 210:1.0 228:22.0 247:1.0 251:9.0 296:2.0 297:1.0 318:6.0 322:9.0 425:10.0 HMDB00243 LMFA01060077 C00022 1060 LCTONWCANYUPML-UHFFFAOYSA-N CC(=O)C(=O)O Pyrophosphate 327517 110 88181 85:59.0 86:424.0 88:3996.0 89:1099.0 90:521.0 91:2992.0 92:542.0 93:556.0 94:176.0 95:7.0 98:486.0 99:22.0 100:644.0 101:127.0 102:321.0 103:699.0 104:316.0 105:878.0 106:720.0 107:2656.0 108:521.0 109:1698.0 110:90323.0 111:3584.0 113:74.0 114:44.0 115:1098.0 116:32.0 117:291.0 118:249.0 119:1334.0 120:399.0 121:1855.0 122:318.0 123:1116.0 124:21.0 125:322.0 131:709.0 132:202.0 133:5324.0 134:2658.0 135:4880.0 136:799.0 137:6154.0 138:647.0 139:743.0 140:282.0 141:256.0 142:44.0 143:64.0 147:2214.0 148:31.0 149:472.0 150:244.0 151:1513.0 152:174.0 153:243.0 154:62.0 155:329.0 157:30.0 159:1066.0 160:155.0 161:169.0 162:4.0 163:771.0 164:234.0 165:333.0 166:81.0 167:269.0 168:44.0 169:254.0 170:38.0 172:207.0 174:69.0 175:10.0 177:129.0 178:92.0 179:199.0 180:5.0 181:909.0 182:162.0 183:227.0 184:488.0 185:162.0 186:52.0 187:46.0 188:12.0 189:7.0 190:6.0 193:35.0 194:661.0 195:1742.0 196:252.0 197:324.0 198:48.0 199:289.0 200:6.0 201:26.0 209:486.0 210:432.0 211:5501.0 212:852.0 213:510.0 214:47.0 215:118.0 216:562.0 217:55.0 218:16.0 220:23.0 223:9.0 224:36.0 225:2749.0 226:562.0 227:3063.0 228:664.0 229:897.0 230:167.0 231:96.0 236:19.0 238:471.0 239:108.0 240:249.0 241:6516.0 242:1162.0 243:900.0 244:222.0 245:33.0 246:18.0 248:20.0 250:7.0 254:745.0 255:195.0 256:884.0 257:163.0 258:87.0 260:3.0 261:4.0 263:3.0 266:33.0 276:17.0 282:591.0 283:33.0 288:5.0 299:3.0 305:8.0 315:2.0 331:60.0 332:16.0 335:193.0 336:7556.0 337:1641.0 338:803.0 339:121.0 347:6.0 351:317.0 352:85.0 353:19.0 374:3.0 398:4.0 401:6.0 403:11.0 410:12.0 414:12.0 438:8.0 452:5.0 457:2.0 460:2.0 470:8.0 478:3.0 481:1.0 488:4.0 HMDB0000250 C00013 1023 XPPKVPWEQAFLFU-UHFFFAOYSA-N OP(=O)(O)OP(=O)(O)O Pyrogallol 495011 239 26714 85:498.0 86:16526.0 87:2107.0 88:2473.0 89:795.0 90:285.0 91:2432.0 92:200.0 93:3235.0 95:1451.0 99:58.0 100:9299.0 101:2275.0 102:1668.0 103:3305.0 104:586.0 105:2226.0 106:279.0 107:2233.0 108:434.0 109:189.0 110:2555.0 112:1324.0 113:612.0 114:3010.0 115:213.0 116:331.0 117:387.0 118:197.0 119:2925.0 120:996.0 121:1804.0 123:1089.0 124:616.0 125:1137.0 126:4149.0 127:263.0 128:1518.0 129:2729.0 130:5534.0 131:1015.0 132:285.0 133:5970.0 134:1210.0 135:481.0 136:61.0 137:758.0 138:320.0 139:7.0 140:179.0 141:130.0 143:458.0 144:367.0 146:5921.0 147:494.0 149:631.0 151:467.0 152:201.0 153:200.0 154:223.0 155:225.0 156:2023.0 157:98.0 158:944.0 160:934.0 161:231.0 162:198.0 163:224.0 164:608.0 166:14.0 167:129.0 168:73.0 170:1343.0 171:249.0 172:4507.0 173:398.0 174:15856.0 175:2925.0 176:1072.0 177:323.0 178:45.0 179:1229.0 181:361.0 182:673.0 183:324.0 184:55.0 185:102.0 188:142.0 189:179.0 190:14.0 193:382.0 195:510.0 196:426.0 197:225.0 199:291.0 200:225.0 202:131.0 203:50.0 204:36.0 208:64.0 209:154.0 211:3817.0 212:1086.0 213:1221.0 214:176.0 215:217.0 217:580.0 218:180.0 219:544.0 220:167.0 221:239.0 222:62.0 223:31.0 224:202.0 225:4.0 227:106.0 229:4330.0 230:1020.0 231:518.0 232:233.0 233:1.0 238:58.0 239:20387.0 240:5176.0 241:2170.0 242:262.0 244:201.0 246:76.0 248:63.0 249:48.0 253:139.0 254:625.0 255:415.0 256:132.0 257:263.0 258:14.0 263:422.0 267:142.0 268:4.0 269:17.0 270:79.0 271:2170.0 272:545.0 273:272.0 274:238.0 275:73.0 277:11.0 278:52.0 280:13.0 281:8.0 282:1.0 285:378.0 286:307.0 287:190.0 290:47.0 291:61.0 293:154.0 296:35.0 297:5.0 298:30.0 300:24.0 301:15.0 304:1.0 309:40.0 310:23.0 313:11.0 315:72.0 316:162.0 317:47.0 318:35.0 319:61.0 320:58.0 321:51.0 323:16.0 327:752.0 328:388.0 329:122.0 331:17.0 332:6.0 334:22.0 337:3.0 338:63.0 339:10.0 340:68.0 341:86.0 342:4279.0 343:1246.0 344:663.0 345:85.0 356:15.0 361:7.0 362:17.0 363:56.0 364:2.0 365:42.0 366:20.0 367:26.0 377:28.0 378:2.0 379:15.0 380:32.0 381:9.0 385:35.0 394:5.0 401:54.0 402:3.0 403:8.0 404:8.0 408:7.0 409:10.0 410:8.0 411:11.0 413:20.0 415:26.0 417:8.0 423:4.0 425:6.0 427:6.0 437:15.0 438:9.0 445:1.0 454:1.0 466:6.0 469:3.0 480:1.0 481:8.0 483:2.0 487:28.0 489:21.0 490:2.0 493:3.0 494:3.0 496:10.0 497:3.0 500:2.0 HMDB0013674 C01108 1057 WQGWDDDVZFFDIG-UHFFFAOYSA-N C1=CC(=C(C(=C1)O)O)O Putrescine 588119 174 21703 85:624.0 86:17614.0 87:1954.0 88:701.0 95:37.0 96:1.0 97:93.0 98:646.0 99:2310.0 100:8640.0 101:1171.0 102:973.0 103:9.0 110:382.0 111:26.0 112:811.0 113:463.0 114:1772.0 115:664.0 116:1599.0 117:894.0 118:197.0 124:16.0 125:39.0 126:2092.0 127:226.0 128:1088.0 129:243.0 130:4521.0 131:1582.0 132:862.0 140:655.0 141:77.0 142:1872.0 143:265.0 144:500.0 145:66.0 146:2422.0 153:32.0 156:175.0 158:658.0 159:41.0 160:306.0 161:249.0 162:38.0 167:11.0 170:321.0 171:88.0 172:4206.0 173:1002.0 174:64169.0 175:12035.0 176:5347.0 177:502.0 178:41.0 184:47.0 185:2.0 186:296.0 187:692.0 188:367.0 189:59.0 197:135.0 198:99.0 199:162.0 200:3458.0 201:589.0 202:310.0 211:2.0 212:60.0 213:29.0 214:4453.0 215:873.0 216:342.0 228:51.0 229:24.0 242:2.0 361:457.0 362:101.0 363:68.0 376:189.0 377:35.0 HMDB01414 C00134 1045 KIDHWZJUCRJVML-UHFFFAOYSA-N C(CCN)CN Pseudo Uridine 813899 217 1688 86:237.0 88:11.0 89:59.0 98:89.0 99:253.0 100:1259.0 101:467.0 102:246.0 103:1528.0 104:31.0 105:44.0 106:207.0 107:166.0 109:7.0 110:112.0 111:375.0 113:146.0 114:80.0 115:64.0 116:328.0 117:474.0 118:55.0 122:3.0 124:1.0 125:164.0 127:342.0 128:214.0 129:1201.0 130:286.0 131:481.0 132:107.0 133:1244.0 134:252.0 136:17.0 137:5.0 140:118.0 141:89.0 142:644.0 143:887.0 144:172.0 145:62.0 147:4539.0 148:445.0 149:337.0 150:116.0 151:2.0 154:38.0 155:24.0 157:175.0 158:206.0 159:110.0 160:40.0 161:40.0 164:26.0 166:61.0 168:25.0 169:17.0 171:22.0 172:115.0 173:30.0 174:800.0 175:136.0 176:8.0 177:65.0 178:6.0 180:1.0 181:7.0 182:1.0 183:6.0 185:91.0 189:243.0 190:16.0 191:131.0 192:29.0 193:107.0 194:34.0 195:53.0 196:10.0 197:1.0 198:16.0 201:467.0 202:66.0 203:3.0 204:120.0 213:11.0 214:36.0 215:679.0 216:135.0 217:14462.0 218:2884.0 219:1244.0 220:165.0 221:79.0 222:23.0 223:5.0 228:1.0 230:434.0 231:113.0 232:18.0 233:3.0 239:74.0 240:30.0 241:38.0 243:3.0 251:47.0 253:18.0 254:44.0 255:82.0 256:3.0 257:7.0 262:17.0 265:47.0 267:239.0 268:17.0 269:572.0 270:83.0 271:29.0 272:1.0 280:32.0 281:81.0 282:61.0 283:191.0 284:39.0 285:39.0 286:16.0 291:38.0 295:4.0 297:21.0 311:58.0 323:17.0 328:25.0 341:13.0 355:312.0 356:157.0 357:1485.0 358:449.0 359:217.0 360:14.0 369:51.0 370:56.0 371:256.0 372:97.0 383:208.0 384:50.0 385:1.0 386:80.0 395:23.0 409:27.0 411:194.0 412:15.0 424:660.0 425:232.0 426:124.0 427:8.0 440:9.0 443:16.0 446:23.0 453:1.0 473:10.0 495:30.0 496:59.0 498:10.0 499:21.0 500:38.0 HMDB00767 C02067 15047 PTJWIQPHWPFNBW-GBNDHIKLSA-N CCCCCCCCCCCCCCCC(=O)OCC(CO)O Proline 364523 142 171970 85:1055.0 86:1908.0 87:916.0 88:634.0 95:165.0 96:356.0 97:345.0 99:1005.0 100:3118.0 101:1393.0 103:251.0 106:185.0 107:211.0 108:134.0 113:1037.0 114:294.0 115:1417.0 118:96.0 121:64.0 126:275.0 128:58.0 131:365.0 133:1875.0 140:1177.0 142:96461.0 143:13706.0 144:4081.0 145:234.0 147:1734.0 148:505.0 155:204.0 170:1119.0 174:120.0 175:34.0 176:111.0 181:141.0 184:74.0 196:36.0 204:70.0 215:33.0 216:2269.0 217:809.0 218:458.0 230:99.0 244:377.0 256:31.0 275:25.0 302:25.0 317:34.0 347:29.0 390:25.0 HMDB00162 C00148 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N C(C(=O)O)(C(=O)O)N Pipecolinic acid 404121 156 2448 85:187.0 88:116.0 99:41.0 100:66.0 101:16.0 103:96.0 109:24.0 110:3.0 113:34.0 114:48.0 116:62.0 117:22.0 126:6.0 127:56.0 128:38.0 130:33.0 134:136.0 147:48.0 151:152.0 152:36.0 156:4170.0 157:475.0 158:163.0 168:30.0 171:57.0 181:23.0 184:125.0 186:10.0 193:50.0 216:8.0 227:24.0 230:88.0 231:22.0 299:135.0 300:78.0 304:20.0 318:8.0 363:26.0 391:1.0 400:3.0 407:6.0 410:5.0 435:5.0 467:3.0 487:21.0 499:1.0 500:1.0 HMDB05960 6931662 HXEACLLIILLPRG-RXMQYKEDSA-N C([C@@H]([C@H](C(=O)O)O)O)O Pinitol 622466 260 16544 85:9395.0 86:1247.0 87:3795.0 88:1582.0 89:101591.0 90:8600.0 91:6349.0 92:451.0 93:526.0 94:227.0 95:1533.0 96:175.0 97:1364.0 98:1082.0 99:8159.0 100:1129.0 101:11924.0 102:3254.0 103:78294.0 104:7604.0 105:5939.0 106:408.0 107:576.0 108:301.0 109:3162.0 110:453.0 111:5748.0 112:942.0 113:3906.0 114:782.0 115:5105.0 116:17470.0 117:11099.0 118:1686.0 119:8789.0 120:980.0 121:694.0 122:26.0 123:511.0 124:135.0 125:1071.0 126:454.0 127:4572.0 128:1170.0 129:87537.0 130:9735.0 131:38797.0 132:5617.0 133:129920.0 134:16710.0 135:9102.0 136:754.0 137:526.0 138:109.0 139:962.0 140:301.0 141:1680.0 142:2349.0 143:23890.0 144:4151.0 145:7226.0 146:8952.0 147:230536.0 148:34787.0 149:22811.0 150:2500.0 151:1736.0 152:235.0 153:1575.0 154:559.0 155:3267.0 156:1784.0 157:9843.0 158:1369.0 159:64757.0 160:8439.0 161:6534.0 162:981.0 163:25547.0 164:4100.0 165:2318.0 166:430.0 167:453.0 168:204.0 169:2143.0 170:490.0 171:843.0 172:1922.0 173:2837.0 174:467.0 175:3970.0 176:558.0 177:17928.0 178:3079.0 179:1869.0 180:320.0 181:1348.0 182:408.0 183:979.0 184:133.0 185:3165.0 186:544.0 187:1067.0 188:287.0 189:8851.0 190:8045.0 191:79970.0 192:14144.0 193:6677.0 194:846.0 195:340.0 196:145.0 197:1057.0 198:232.0 199:489.0 200:155.0 201:1125.0 202:197.0 203:5077.0 204:26887.0 205:17549.0 206:4688.0 207:36882.0 208:6467.0 209:3213.0 210:448.0 211:363.0 212:111.0 213:889.0 214:233.0 215:2748.0 216:980.0 217:108708.0 218:22146.0 219:10422.0 220:2034.0 221:10727.0 222:2624.0 223:1505.0 224:277.0 225:169.0 226:76.0 227:489.0 228:334.0 229:836.0 230:4830.0 231:4664.0 232:1121.0 233:22289.0 234:4616.0 235:2668.0 236:379.0 237:510.0 238:92.0 239:941.0 240:177.0 241:344.0 242:307.0 243:5995.0 244:1469.0 245:4922.0 246:1840.0 247:32786.0 248:7184.0 249:3418.0 250:479.0 251:379.0 252:114.0 253:76.0 254:296.0 255:1836.0 256:432.0 257:941.0 258:151.0 259:1422.0 260:81723.0 261:20002.0 262:7817.0 263:1391.0 264:374.0 265:11689.0 266:3035.0 267:1667.0 268:277.0 269:329.0 270:345.0 271:1991.0 272:415.0 273:441.0 274:97.0 275:151.0 276:69.0 277:342.0 278:275.0 279:255.0 280:72.0 281:59.0 282:14.0 283:16.0 284:47.0 285:1856.0 286:517.0 287:628.0 288:154.0 289:138.0 290:82.0 291:3234.0 292:1178.0 293:2162.0 294:573.0 295:387.0 296:70.0 297:54.0 298:9.0 301:106.0 302:101.0 303:336.0 304:1033.0 305:27696.0 306:8655.0 307:4661.0 308:941.0 309:844.0 310:161.0 311:70.0 312:22.0 313:65.0 314:43.0 315:166.0 316:126.0 317:2104.0 318:40629.0 319:14413.0 320:6941.0 321:1662.0 322:461.0 323:117.0 324:37.0 325:25.0 326:13.0 327:201.0 328:174.0 329:341.0 330:175.0 331:872.0 332:440.0 333:318.0 334:358.0 335:2341.0 336:700.0 337:327.0 338:89.0 339:29.0 340:51.0 341:80.0 342:468.0 343:13857.0 344:5095.0 345:4184.0 346:1172.0 347:437.0 348:239.0 349:117.0 350:40.0 356:11.0 357:14.0 358:107.0 359:2547.0 360:988.0 361:921.0 362:218.0 363:111.0 366:37.0 367:2470.0 368:885.0 369:557.0 370:105.0 373:282.0 374:7800.0 375:4989.0 376:2076.0 377:600.0 378:193.0 379:78.0 380:19.0 382:23.0 385:6.0 389:8.0 390:7.0 391:52.0 392:87.0 393:352.0 394:162.0 395:89.0 400:8.0 403:3.0 404:54.0 405:44.0 406:104.0 407:31.0 412:4.0 416:8.0 417:754.0 418:369.0 419:586.0 420:247.0 421:85.0 422:18.0 431:250.0 432:4798.0 433:6249.0 434:3182.0 435:1368.0 436:340.0 437:147.0 438:21.0 448:322.0 449:5265.0 450:2659.0 451:1279.0 452:351.0 453:93.0 454:4.0 458:5.0 464:37.0 465:29.0 466:5.0 467:13.0 479:9.0 480:12.0 HMDB0034219 C03844 164619 DSCFFEYYQKSRSV-FEPQRWDDSA-N C([C@H]([C@@H](C(=O)O)O)O)O p-Hydroxylphenyllactic acid 654036 308 131590 85:2215.0 86:1344.0 87:2899.0 88:519.0 89:13136.0 90:2723.0 93:1102.0 94:158.0 95:1201.0 96:579.0 97:851.0 98:588.0 99:2702.0 101:4568.0 102:3343.0 103:11556.0 104:2403.0 105:4745.0 106:1128.0 107:1523.0 111:585.0 113:567.0 115:4542.0 116:3517.0 117:5703.0 119:16411.0 120:1714.0 121:1683.0 122:355.0 123:440.0 124:169.0 125:376.0 127:228.0 129:2603.0 130:2580.0 131:12108.0 132:3257.0 133:19695.0 134:2799.0 135:6217.0 136:885.0 137:1458.0 138:55.0 139:917.0 140:260.0 141:1638.0 143:1658.0 144:678.0 145:2175.0 146:4261.0 147:54976.0 148:14632.0 149:15778.0 150:2588.0 151:2627.0 152:500.0 153:245.0 156:671.0 157:3191.0 159:1733.0 161:2570.0 162:961.0 163:6403.0 164:1809.0 165:1334.0 166:649.0 167:416.0 172:739.0 175:2101.0 176:791.0 177:4768.0 178:1278.0 179:180002.0 180:29248.0 181:8670.0 182:687.0 185:289.0 187:1125.0 188:2185.0 190:641.0 192:1536.0 193:5584.0 194:823.0 195:596.0 196:303.0 197:309.0 203:1042.0 205:7627.0 206:983.0 207:2172.0 208:414.0 209:1335.0 210:259.0 211:141.0 213:104.0 219:2799.0 220:827.0 222:151.0 223:1595.0 224:463.0 225:444.0 231:637.0 233:497.0 235:425.0 236:175.0 237:273.0 238:145.0 239:397.0 249:1828.0 250:598.0 251:1170.0 252:450.0 253:1368.0 254:198.0 263:124.0 264:191.0 265:1535.0 266:532.0 267:1035.0 268:172.0 270:321.0 273:245.0 278:128.0 279:298.0 280:932.0 281:4183.0 282:1255.0 283:816.0 284:184.0 292:2692.0 293:8819.0 294:3872.0 295:1298.0 296:488.0 297:2406.0 298:999.0 299:438.0 300:205.0 301:143.0 303:160.0 304:185.0 307:340.0 308:22663.0 309:7507.0 310:2848.0 311:637.0 312:1483.0 313:740.0 314:318.0 321:168.0 322:46.0 324:66.0 325:105.0 327:1913.0 328:697.0 329:480.0 337:14.0 339:126.0 340:180.0 342:836.0 343:283.0 344:200.0 354:170.0 355:2842.0 356:1775.0 363:77.0 364:109.0 369:218.0 371:24.0 383:870.0 384:477.0 385:140.0 386:53.0 395:6.0 398:299.0 399:162.0 400:66.0 421:29.0 422:153.0 423:1453.0 424:755.0 425:307.0 426:97.0 438:36.0 439:8.0 465:17.0 480:10.0 481:14.0 HMDB00755 C03672 9378 JVGVDSSUAVXRDY-UHFFFAOYSA-N C1=CC(=CC=C1CC(C(=O)O)O)O Phosphoethanolamine 603912 299 1723 85:20.0 86:924.0 87:173.0 88:41.0 90:8.0 91:76.0 95:36.0 96:1.0 97:39.0 99:9.0 100:4477.0 101:327.0 102:26.0 107:64.0 109:53.0 113:35.0 114:2019.0 115:1275.0 116:271.0 117:260.0 119:44.0 120:5.0 123:18.0 129:2.0 130:467.0 131:202.0 132:82.0 133:763.0 134:65.0 135:351.0 136:14.0 137:122.0 140:1.0 143:21.0 144:14.0 146:1.0 147:618.0 148:30.0 151:53.0 158:77.0 160:1.0 161:3.0 162:9.0 163:5.0 164:2.0 165:27.0 167:7.0 171:18.0 172:2475.0 173:409.0 174:2663.0 175:353.0 176:157.0 179:10.0 181:67.0 182:1.0 183:20.0 184:62.0 185:5.0 187:173.0 188:1528.0 189:339.0 190:100.0 191:164.0 193:278.0 194:42.0 195:90.0 198:1.0 200:8.0 201:1.0 204:8.0 205:28.0 207:170.0 211:600.0 212:32.0 216:18.0 217:16.0 220:12.0 221:13.0 224:11.0 225:238.0 229:1.0 230:3.0 232:4.0 234:1.0 246:7.0 250:25.0 251:2.0 258:1.0 261:1.0 263:1.0 265:4.0 266:7.0 267:30.0 271:3.0 276:13.0 278:6.0 279:7.0 283:131.0 285:6.0 291:1.0 295:1.0 298:65.0 299:3203.0 300:791.0 301:337.0 302:28.0 311:7.0 314:219.0 315:436.0 316:99.0 317:16.0 323:12.0 328:376.0 329:37.0 330:2.0 346:1.0 352:5.0 367:1.0 376:5.0 381:6.0 410:3.0 414:70.0 416:2.0 418:4.0 434:1.0 471:1.0 477:1.0 479:1.0 485:4.0 487:1.0 500:5.0 HMDB00224 C00346 1015 SUHOOTKUPISOBE-UHFFFAOYSA-N C(COP(=O)(O)O)N Phosphate 361492 314 34005 86:1014.0 87:170.0 89:1284.0 90:188.0 91:429.0 92:129.0 94:216.0 95:32.0 97:217.0 98:664.0 99:372.0 103:3309.0 104:665.0 106:265.0 107:109.0 113:83.0 114:594.0 115:786.0 116:1060.0 117:460.0 119:24.0 120:331.0 121:1093.0 122:128.0 123:584.0 124:71.0 125:105.0 130:3439.0 133:10539.0 134:774.0 135:2165.0 136:70.0 137:600.0 138:342.0 139:510.0 142:112.0 143:301.0 144:272.0 151:557.0 152:371.0 156:362.0 159:225.0 161:50.0 162:224.0 163:567.0 164:263.0 165:574.0 166:488.0 167:338.0 169:56.0 172:129.0 175:206.0 176:319.0 177:310.0 178:452.0 179:106.0 181:690.0 182:456.0 183:6.0 184:256.0 190:535.0 191:3947.0 192:536.0 193:856.0 194:474.0 195:331.0 196:638.0 197:360.0 199:102.0 200:75.0 201:101.0 202:88.0 203:305.0 205:1122.0 207:639.0 208:136.0 209:33.0 210:215.0 211:2448.0 212:137.0 214:25.0 217:117.0 220:21.0 221:440.0 225:585.0 226:254.0 227:329.0 229:99.0 231:63.0 237:22.0 238:20.0 239:35.0 240:3.0 251:55.0 253:140.0 254:5.0 255:2.0 260:11.0 269:263.0 270:67.0 271:1.0 276:2.0 278:27.0 279:51.0 283:1003.0 284:208.0 285:149.0 289:12.0 292:31.0 297:65.0 298:40.0 299:18971.0 300:4788.0 301:1699.0 302:386.0 303:299.0 304:58.0 305:51.0 306:60.0 307:1.0 309:174.0 310:1.0 311:1.0 313:26.0 314:3101.0 315:575.0 316:471.0 317:201.0 318:44.0 319:45.0 321:43.0 326:23.0 328:27.0 330:5.0 345:15.0 387:14.0 398:5.0 399:7.0 438:4.0 472:1.0 HMDB02142 C00009 1004 NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(=O)(O)O Phenylalanine 537804 218 33 85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0 HMDB00159 C00079 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N CSCC[C@@H](C(=O)O)N Pentonic acid 596671 292 14734 85:28.0 86:27.0 87:46.0 88:51.0 89:633.0 90:52.0 91:30.0 92:18.0 93:9.0 94:18.0 95:9.0 96:27.0 98:18.0 99:48.0 100:58.0 101:133.0 102:249.0 103:2291.0 104:189.0 105:70.0 106:21.0 107:45.0 109:20.0 110:18.0 111:52.0 112:27.0 113:61.0 114:24.0 115:39.0 116:24.0 117:580.0 118:47.0 119:49.0 120:11.0 121:9.0 122:21.0 123:7.0 124:8.0 125:16.0 126:42.0 127:118.0 128:15.0 129:365.0 130:199.0 131:290.0 132:61.0 133:569.0 134:114.0 135:32.0 136:8.0 137:14.0 138:20.0 139:11.0 140:34.0 141:44.0 142:41.0 143:214.0 144:40.0 145:30.0 146:20.0 147:2129.0 148:303.0 149:185.0 150:8.0 151:14.0 152:14.0 153:20.0 154:16.0 155:26.0 156:6.0 157:102.0 158:18.0 159:123.0 160:47.0 161:27.0 162:16.0 163:64.0 164:17.0 165:11.0 166:21.0 167:16.0 168:14.0 169:108.0 170:28.0 171:55.0 172:11.0 173:15.0 174:13.0 175:35.0 176:19.0 177:30.0 178:32.0 179:18.0 180:17.0 181:17.0 182:19.0 183:25.0 184:12.0 185:70.0 186:14.0 187:34.0 188:15.0 189:381.0 190:75.0 191:73.0 192:30.0 193:31.0 194:27.0 195:25.0 196:13.0 197:26.0 198:6.0 199:106.0 200:24.0 201:26.0 202:11.0 203:22.0 204:182.0 205:215.0 206:68.0 207:46.0 208:16.0 209:11.0 210:18.0 211:31.0 212:26.0 213:14.0 214:7.0 215:56.0 216:16.0 217:2120.0 218:378.0 219:195.0 220:44.0 221:107.0 222:19.0 223:19.0 224:18.0 225:10.0 226:27.0 227:17.0 228:14.0 229:37.0 230:45.0 231:65.0 232:30.0 233:47.0 234:16.0 235:52.0 236:19.0 237:13.0 238:12.0 240:16.0 241:30.0 242:20.0 243:15.0 244:5.0 245:31.0 246:4.0 247:26.0 248:13.0 249:2.0 250:12.0 251:17.0 252:12.0 253:11.0 254:62.0 255:47.0 256:25.0 257:367.0 258:95.0 259:56.0 260:24.0 261:33.0 262:24.0 263:24.0 264:20.0 265:22.0 266:7.0 267:15.0 268:15.0 269:15.0 270:16.0 271:42.0 272:17.0 273:41.0 274:39.0 275:29.0 276:33.0 277:89.0 278:28.0 279:25.0 280:11.0 281:7.0 282:12.0 283:11.0 284:15.0 285:21.0 286:11.0 287:29.0 288:31.0 289:117.0 290:41.0 291:43.0 292:748.0 293:215.0 294:123.0 295:55.0 296:18.0 297:6.0 298:10.0 299:57.0 300:44.0 301:29.0 302:16.0 303:13.0 304:18.0 305:103.0 306:38.0 307:102.0 308:38.0 309:21.0 310:7.0 311:3.0 312:17.0 313:24.0 314:15.0 315:29.0 316:18.0 317:26.0 318:21.0 319:19.0 320:24.0 321:28.0 322:10.0 323:20.0 324:18.0 325:12.0 326:12.0 327:20.0 328:10.0 329:13.0 330:11.0 331:47.0 332:32.0 333:157.0 334:54.0 335:46.0 336:11.0 337:17.0 338:12.0 339:17.0 340:13.0 341:12.0 342:35.0 343:12.0 344:8.0 345:10.0 346:26.0 347:23.0 348:16.0 349:14.0 350:20.0 351:30.0 352:15.0 353:10.0 354:10.0 356:25.0 357:53.0 358:30.0 359:6.0 360:19.0 361:19.0 362:28.0 363:12.0 364:6.0 365:11.0 366:24.0 367:17.0 368:10.0 369:19.0 370:19.0 371:30.0 372:19.0 373:28.0 374:12.0 375:25.0 376:18.0 377:23.0 378:43.0 379:75.0 380:56.0 381:30.0 382:16.0 383:21.0 384:15.0 385:23.0 386:22.0 387:21.0 388:14.0 389:19.0 390:12.0 391:16.0 392:10.0 393:35.0 394:23.0 395:15.0 396:16.0 397:19.0 398:13.0 399:20.0 400:3.0 401:15.0 402:16.0 403:16.0 404:25.0 405:7.0 406:13.0 407:8.0 408:24.0 409:23.0 410:21.0 411:20.0 412:24.0 413:15.0 415:4.0 416:15.0 417:4.0 418:4.0 419:14.0 420:25.0 421:34.0 422:20.0 423:13.0 424:22.0 425:23.0 426:5.0 427:9.0 428:9.0 429:15.0 430:17.0 431:11.0 432:23.0 433:12.0 434:21.0 435:21.0 436:23.0 437:24.0 438:11.0 439:19.0 440:14.0 441:18.0 442:18.0 443:9.0 444:5.0 445:20.0 446:27.0 447:11.0 448:13.0 449:24.0 450:25.0 451:9.0 452:18.0 453:8.0 454:29.0 455:32.0 456:9.0 457:13.0 458:20.0 459:31.0 460:3.0 461:10.0 462:13.0 463:10.0 464:10.0 465:25.0 466:15.0 467:22.0 468:22.0 469:24.0 470:21.0 471:25.0 472:13.0 473:15.0 474:10.0 475:16.0 477:2.0 478:15.0 479:28.0 480:17.0 481:6.0 482:19.0 483:7.0 484:23.0 485:14.0 486:18.0 487:16.0 488:12.0 489:9.0 490:20.0 491:17.0 492:8.0 493:22.0 494:12.0 495:8.0 496:18.0 497:13.0 498:28.0 499:24.0 500:27.0 HMDB0059750 10264 QXKAIJAYHKCRRA-UHFFFAOYSA-N C(C[C@@H](C(=O)O)N)CNC(=O)N Pantothenic acid 690887 291 31356 86:142.0 87:115.0 88:61.0 89:123.0 91:147.0 93:29.0 97:25.0 98:459.0 100:211.0 101:202.0 102:407.0 103:6738.0 104:460.0 105:272.0 106:32.0 114:19.0 115:305.0 116:236.0 117:4122.0 118:351.0 119:205.0 120:33.0 121:29.0 122:19.0 124:194.0 128:128.0 129:1113.0 130:360.0 131:394.0 132:39.0 133:428.0 134:46.0 135:88.0 143:489.0 144:621.0 145:402.0 146:236.0 147:1702.0 148:191.0 149:222.0 156:34.0 157:2310.0 158:402.0 159:1325.0 160:173.0 161:30.0 163:50.0 166:44.0 172:86.0 173:26.0 174:60.0 175:28.0 176:45.0 177:34.0 186:54.0 188:41.0 191:33.0 199:26.0 200:13.0 201:1874.0 202:238.0 203:97.0 204:90.0 205:22.0 218:71.0 219:16.0 228:17.0 229:12.0 232:16.0 234:28.0 240:25.0 242:28.0 243:21.0 244:19.0 246:111.0 247:769.0 248:132.0 249:47.0 250:13.0 252:12.0 255:18.0 256:24.0 259:30.0 261:170.0 262:68.0 263:34.0 269:17.0 270:14.0 274:16.0 288:25.0 291:1539.0 292:312.0 293:121.0 302:21.0 312:19.0 316:19.0 330:39.0 332:43.0 373:13.0 420:156.0 429:13.0 450:12.0 458:16.0 464:14.0 478:15.0 487:19.0 497:18.0 HMDB0000210 C00864 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N CC[C@H](C)[C@@H](C(=O)O)N Palmitoleic acid 706508 311 96 85:405.0 86:127.0 87:100.0 88:106.0 89:342.0 90:32.0 91:410.0 92:134.0 93:696.0 94:296.0 95:1599.0 96:1826.0 97:1110.0 98:1428.0 99:386.0 100:76.0 101:299.0 102:133.0 105:458.0 107:371.0 108:267.0 109:604.0 110:792.0 111:403.0 112:293.0 113:104.0 114:41.0 115:49.0 116:721.0 117:8045.0 118:759.0 119:439.0 120:82.0 121:328.0 123:517.0 124:259.0 125:141.0 129:6070.0 130:660.0 131:1353.0 132:963.0 133:393.0 134:168.0 135:145.0 137:281.0 138:221.0 139:86.0 141:118.0 143:319.0 144:44.0 145:1616.0 146:223.0 149:109.0 150:25.0 151:111.0 152:430.0 153:80.0 155:189.0 157:147.0 158:37.0 159:195.0 161:94.0 165:90.0 166:53.0 169:87.0 171:212.0 172:132.0 173:66.0 180:29.0 183:38.0 184:57.0 185:378.0 187:84.0 188:29.0 192:32.0 193:58.0 194:315.0 195:32.0 197:17.0 198:17.0 199:298.0 200:59.0 201:122.0 202:18.0 207:119.0 213:74.0 214:47.0 223:23.0 225:37.0 226:43.0 227:35.0 230:41.0 236:158.0 238:15.0 241:43.0 243:22.0 244:61.0 252:35.0 281:31.0 310:29.0 311:766.0 312:227.0 313:73.0 314:25.0 321:21.0 326:88.0 327:36.0 330:30.0 335:38.0 340:13.0 342:29.0 349:19.0 372:26.0 375:17.0 380:25.0 382:40.0 385:42.0 387:27.0 391:18.0 399:25.0 401:24.0 402:25.0 406:27.0 408:41.0 409:32.0 411:38.0 415:39.0 416:26.0 417:18.0 422:36.0 423:16.0 427:22.0 429:26.0 430:23.0 431:25.0 445:35.0 446:17.0 449:35.0 450:26.0 451:26.0 454:56.0 455:48.0 458:48.0 459:20.0 464:24.0 465:24.0 466:29.0 467:36.0 470:29.0 471:17.0 472:32.0 474:51.0 482:27.0 483:28.0 484:19.0 485:24.0 488:36.0 489:59.0 492:45.0 493:36.0 494:35.0 495:35.0 497:41.0 500:59.0 HMDB03229 LMFA01030056 C08362 445638 SECPZKHBENQXJG-FPLPWBNLSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O Oxoproline 485935 156 10 85:3305.0 86:3646.0 88:224.0 89:349.0 92:90.0 93:31.0 94:268.0 97:300.0 98:1005.0 99:1224.0 100:2213.0 101:88.0 102:773.0 103:769.0 104:198.0 105:507.0 106:72.0 108:279.0 109:95.0 110:674.0 111:220.0 112:3321.0 113:1081.0 114:1752.0 115:792.0 116:101.0 117:1281.0 118:207.0 119:332.0 122:383.0 123:65.0 124:48.0 126:536.0 127:49.0 128:356.0 129:115.0 130:114.0 131:2158.0 132:618.0 133:4526.0 134:754.0 135:255.0 137:24.0 138:84.0 139:101.0 141:560.0 142:564.0 144:150.0 145:44.0 147:25073.0 148:3867.0 149:1964.0 150:231.0 151:110.0 152:34.0 153:44.0 154:924.0 155:543.0 156:125259.0 157:16525.0 158:5271.0 159:295.0 161:60.0 168:216.0 170:226.0 172:75.0 173:47.0 174:264.0 179:19.0 184:105.0 186:103.0 187:45.0 190:138.0 191:44.0 193:24.0 198:10.0 200:33.0 201:26.0 202:22.0 203:17.0 208:35.0 213:44.0 214:995.0 215:198.0 216:25.0 223:14.0 224:15.0 225:28.0 227:32.0 228:286.0 229:106.0 230:4024.0 231:965.0 232:370.0 233:55.0 234:53.0 235:19.0 239:27.0 240:29.0 241:28.0 242:9.0 243:34.0 244:41.0 248:17.0 249:23.0 250:33.0 252:30.0 254:23.0 256:70.0 257:53.0 258:5230.0 259:951.0 260:512.0 261:125.0 262:25.0 266:32.0 268:21.0 270:17.0 273:170.0 274:55.0 275:38.0 276:17.0 279:40.0 280:23.0 281:27.0 284:8.0 286:17.0 287:13.0 292:13.0 312:27.0 318:27.0 330:8.0 351:24.0 366:15.0 369:20.0 373:33.0 374:31.0 375:28.0 376:17.0 378:14.0 381:13.0 384:20.0 387:16.0 388:20.0 392:21.0 396:15.0 412:13.0 419:20.0 422:26.0 426:29.0 428:23.0 432:27.0 433:22.0 437:22.0 439:22.0 441:13.0 445:22.0 447:13.0 449:23.0 452:14.0 453:14.0 454:19.0 455:26.0 459:17.0 461:21.0 462:19.0 463:33.0 464:26.0 467:24.0 468:18.0 469:26.0 475:23.0 486:26.0 492:20.0 493:22.0 HMDB00267 C01879 7405 ODHCTXKNWHHXJC-VKHMYHEASA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O Oxalic acid 260513 190 4923 85:642.0 86:564.0 88:852.0 89:2725.0 90:394.0 91:354.0 92:72.0 93:452.0 95:374.0 99:782.0 100:169.0 101:3135.0 102:7162.0 103:10813.0 104:1629.0 105:3087.0 106:416.0 107:839.0 108:169.0 109:471.0 110:173.0 111:137.0 113:787.0 114:94.0 115:3681.0 116:1325.0 117:6042.0 118:1002.0 119:1067.0 120:91.0 121:33.0 122:65.0 123:314.0 124:97.0 125:300.0 129:68.0 130:184.0 131:11895.0 132:2017.0 133:14362.0 134:1936.0 135:1055.0 136:250.0 137:6022.0 138:535.0 139:6282.0 140:477.0 141:375.0 146:275.0 147:223008.0 148:34909.0 149:18131.0 150:1859.0 151:357.0 152:13.0 153:79.0 154:4.0 159:65.0 163:10.0 165:77.0 167:6803.0 168:578.0 169:6792.0 170:580.0 171:173.0 174:7.0 175:4902.0 176:927.0 177:389.0 178:20.0 180:11.0 181:1.0 184:160.0 185:18.0 190:9140.0 191:1763.0 192:814.0 193:63.0 195:15.0 199:5.0 209:920.0 210:86.0 211:929.0 212:66.0 219:4986.0 220:960.0 221:355.0 222:27.0 483:4.0 HMDB02329 C00209 971 MUBZPKHOEPUJKR-UHFFFAOYSA-N C(=O)(C(=O)O)O Ornithine 619196 142 171971 85:723.0 86:2210.0 89:192.0 90:259.0 92:74.0 94:128.0 98:578.0 99:450.0 100:4187.0 101:103.0 102:1982.0 109:83.0 110:315.0 112:594.0 113:282.0 114:353.0 115:942.0 116:608.0 117:820.0 124:182.0 128:1141.0 130:499.0 131:1201.0 132:341.0 139:77.0 140:373.0 142:24823.0 143:2656.0 144:1067.0 147:2495.0 148:904.0 153:99.0 155:113.0 158:106.0 160:217.0 169:314.0 170:137.0 172:1044.0 173:40.0 174:7343.0 175:1393.0 176:953.0 186:474.0 187:338.0 188:251.0 189:317.0 191:193.0 200:1213.0 201:343.0 202:261.0 214:153.0 216:672.0 217:318.0 218:400.0 219:125.0 220:157.0 229:59.0 241:57.0 245:52.0 248:66.0 249:30.0 258:325.0 259:438.0 260:122.0 265:43.0 282:33.0 287:80.0 303:101.0 304:67.0 315:37.0 368:23.0 379:23.0 384:30.0 387:39.0 393:32.0 406:66.0 420:303.0 HMDB00214 C00077 88747248 AHLPHDHHMVZTML-BYPYZUCNSA-N C1=C(N=CC(=O)N1)O Oleic acid 779120 339 43 85:2268.0 86:703.0 87:608.0 88:472.0 89:1302.0 90:134.0 91:1987.0 92:342.0 93:2662.0 94:1268.0 95:7406.0 96:10672.0 97:6738.0 98:7712.0 99:1578.0 100:201.0 101:682.0 102:145.0 103:388.0 104:124.0 105:1450.0 106:261.0 107:1323.0 108:726.0 109:3302.0 110:3665.0 111:2689.0 112:1153.0 113:264.0 114:114.0 115:259.0 116:3180.0 117:34280.0 118:3347.0 119:2670.0 120:259.0 121:1238.0 122:553.0 123:2546.0 124:1400.0 125:653.0 126:61.0 127:330.0 129:26514.0 130:2892.0 131:5601.0 132:4641.0 133:2024.0 134:898.0 135:644.0 136:168.0 137:1491.0 138:987.0 139:415.0 140:159.0 141:275.0 142:202.0 143:1451.0 144:206.0 145:8576.0 146:943.0 147:1511.0 148:170.0 149:213.0 151:827.0 152:1151.0 153:234.0 154:47.0 155:918.0 156:310.0 157:692.0 158:287.0 159:631.0 160:183.0 161:319.0 162:97.0 164:78.0 165:470.0 166:763.0 167:319.0 168:163.0 169:647.0 170:262.0 171:1081.0 172:337.0 173:452.0 174:126.0 175:145.0 176:79.0 177:52.0 179:76.0 180:898.0 181:303.0 182:58.0 183:783.0 184:144.0 185:1676.0 186:316.0 187:260.0 188:203.0 189:91.0 193:156.0 194:179.0 195:47.0 197:136.0 198:86.0 199:1920.0 200:406.0 201:419.0 207:221.0 208:138.0 209:65.0 210:58.0 211:118.0 212:33.0 213:348.0 214:33.0 215:70.0 216:51.0 220:148.0 221:285.0 222:992.0 223:267.0 224:53.0 225:109.0 226:28.0 227:283.0 228:72.0 234:37.0 235:184.0 236:165.0 237:75.0 238:17.0 239:44.0 240:37.0 241:360.0 242:97.0 243:19.0 246:56.0 247:42.0 249:36.0 250:32.0 253:76.0 255:153.0 257:96.0 264:771.0 265:203.0 266:33.0 267:29.0 268:18.0 269:43.0 271:84.0 272:125.0 278:27.0 279:26.0 281:20.0 282:44.0 286:49.0 287:26.0 290:25.0 295:87.0 296:44.0 298:52.0 311:77.0 313:36.0 315:30.0 316:19.0 320:13.0 323:37.0 324:21.0 325:60.0 330:38.0 331:31.0 333:6.0 336:31.0 338:215.0 339:3052.0 340:1051.0 341:266.0 344:32.0 346:23.0 348:27.0 352:25.0 353:38.0 354:197.0 355:27.0 356:35.0 357:41.0 365:26.0 372:26.0 373:25.0 375:28.0 376:18.0 378:42.0 379:24.0 380:7.0 383:21.0 388:14.0 392:16.0 396:34.0 397:29.0 399:46.0 400:33.0 403:43.0 405:40.0 406:37.0 411:35.0 429:21.0 430:14.0 433:27.0 453:15.0 454:31.0 455:28.0 456:57.0 457:22.0 459:37.0 460:23.0 465:13.0 469:14.0 484:16.0 493:20.0 496:41.0 497:26.0 499:18.0 500:20.0 HMDB00207 LMFA01030002 C00712 445639 ZQPPMHVWECSIRJ-KTKRTIGZSA-N C(=C/C(=O)O)C(=O)O Octadecylglycerol 928878 205 104598 85:1831.0 86:134.0 87:138.0 88:115.0 89:743.0 90:83.0 91:171.0 92:39.0 93:52.0 95:256.0 96:162.0 97:977.0 98:173.0 99:522.0 101:1457.0 102:162.0 103:3138.0 104:204.0 105:391.0 106:54.0 107:36.0 108:56.0 109:132.0 110:53.0 111:262.0 112:70.0 113:205.0 115:569.0 116:1378.0 117:8624.0 118:625.0 119:566.0 120:50.0 125:110.0 126:47.0 127:111.0 129:1655.0 130:3660.0 131:3655.0 132:694.0 133:5745.0 134:483.0 135:244.0 136:20.0 139:26.0 141:41.0 143:75.0 145:154.0 146:41.0 147:7066.0 148:1180.0 149:1103.0 150:97.0 151:48.0 153:16.0 155:19.0 159:68.0 160:25.0 162:20.0 163:52.0 166:14.0 167:29.0 169:25.0 173:25.0 174:33.0 175:302.0 176:60.0 177:266.0 179:48.0 184:26.0 185:16.0 186:19.0 189:156.0 191:56.0 197:16.0 204:576.0 205:7824.0 206:1274.0 207:625.0 208:74.0 209:26.0 221:43.0 226:12.0 231:12.0 243:14.0 250:25.0 251:23.0 257:28.0 258:14.0 259:16.0 265:17.0 266:15.0 279:20.0 284:22.0 288:12.0 296:19.0 310:32.0 311:30.0 317:13.0 324:12.0 339:22.0 341:108.0 343:23.0 354:11.0 368:20.0 374:12.0 375:21.0 377:22.0 384:29.0 386:29.0 396:16.0 398:15.0 400:12.0 402:21.0 407:35.0 413:16.0 416:14.0 418:21.0 421:22.0 425:25.0 426:17.0 427:18.0 438:25.0 440:13.0 441:15.0 452:14.0 456:11.0 458:16.0 459:26.0 461:17.0 472:13.0 473:36.0 477:26.0 478:12.0 482:20.0 484:22.0 486:20.0 488:16.0 491:20.0 495:13.0 496:16.0 497:18.0 499:18.0 C13858 3681 OGBUMNBNEWYMNJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOCC(CO)O Octadecanol 755409 327 997 85:3812.0 86:224.0 87:853.0 88:401.0 89:7207.0 90:593.0 91:2611.0 92:281.0 93:206.0 94:57.0 95:784.0 96:291.0 97:9121.0 98:859.0 99:2097.0 100:378.0 101:3627.0 102:510.0 103:8469.0 104:862.0 105:36.0 109:308.0 110:74.0 111:3878.0 112:352.0 113:980.0 115:1693.0 116:209.0 121:32.0 123:60.0 124:45.0 125:1173.0 126:164.0 127:120.0 129:1075.0 137:28.0 139:257.0 140:47.0 141:118.0 143:377.0 144:41.0 145:73.0 148:139.0 153:32.0 155:55.0 158:81.0 168:52.0 169:50.0 171:155.0 174:43.0 175:7.0 181:33.0 184:46.0 185:124.0 186:47.0 187:59.0 188:43.0 189:52.0 190:19.0 191:106.0 196:44.0 197:66.0 199:83.0 205:74.0 208:18.0 210:8.0 212:73.0 213:168.0 214:16.0 215:68.0 217:35.0 222:51.0 223:13.0 224:24.0 225:23.0 227:97.0 230:58.0 234:33.0 235:42.0 241:78.0 244:36.0 245:33.0 251:35.0 252:9.0 255:10.0 262:52.0 288:38.0 290:24.0 291:19.0 295:11.0 304:27.0 306:33.0 312:11.0 313:41.0 315:10.0 319:37.0 326:310.0 327:6103.0 328:1866.0 329:455.0 330:116.0 332:10.0 333:16.0 366:21.0 369:16.0 377:25.0 384:8.0 387:31.0 399:29.0 409:9.0 417:26.0 424:33.0 437:20.0 439:30.0 441:8.0 445:33.0 446:29.0 462:39.0 465:44.0 470:11.0 473:39.0 HMDB02350 LMFA05000085 D01924 8221 GLDOVTGHNKAZLK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)O Noradrenaline 754841 174 108125 85:69.0 86:2013.0 87:307.0 88:81.0 89:62.0 92:25.0 97:67.0 100:786.0 101:131.0 102:80.0 103:132.0 104:29.0 105:30.0 111:31.0 112:28.0 113:33.0 114:51.0 115:44.0 116:65.0 117:112.0 119:56.0 121:31.0 122:36.0 125:46.0 130:237.0 131:228.0 132:29.0 133:249.0 134:49.0 135:51.0 138:27.0 142:32.0 144:48.0 145:51.0 146:51.0 147:840.0 148:142.0 149:106.0 157:20.0 158:24.0 159:53.0 161:34.0 172:26.0 174:9556.0 175:1539.0 176:650.0 177:125.0 178:20.0 179:330.0 180:46.0 190:34.0 191:61.0 192:39.0 193:125.0 202:31.0 224:23.0 234:16.0 235:22.0 237:81.0 251:61.0 252:20.0 267:37.0 300:19.0 306:21.0 327:33.0 340:20.0 347:18.0 350:31.0 352:45.0 353:20.0 355:323.0 356:111.0 357:57.0 364:25.0 366:28.0 422:28.0 424:33.0 428:22.0 445:25.0 457:17.0 476:27.0 494:28.0 HMDB00216 C00547 439260 SFLSHLFXELFNJZ-QMMMGPOBSA-N C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O Nonadecanoic acid 822782 117 46258 85:1502.0 89:30.0 101:20.0 117:3559.0 118:308.0 129:1734.0 130:140.0 131:491.0 132:1487.0 134:55.0 135:25.0 145:565.0 146:4.0 150:7.0 159:47.0 173:18.0 185:102.0 187:34.0 201:139.0 213:2.0 241:13.0 246:10.0 283:25.0 285:5.0 313:22.0 327:21.0 328:30.0 339:2.0 341:7.0 346:3.0 354:7.0 355:315.0 356:200.0 357:42.0 358:14.0 364:1.0 403:4.0 428:8.0 484:8.0 HMDB00772 LMFA01010019 C16535 12591 ISYWECDDZWTKFF-UHFFFAOYSA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O Nicotinamide 469827 179 1749 85:163.0 86:62.0 88:15.0 93:250.0 94:28.0 95:14.0 99:2.0 100:441.0 102:35.0 104:246.0 105:493.0 106:197.0 107:167.0 108:39.0 110:86.0 113:68.0 114:53.0 119:38.0 122:5.0 130:17.0 131:146.0 133:48.0 136:1730.0 137:162.0 138:49.0 143:12.0 147:1383.0 148:106.0 149:87.0 151:12.0 161:6.0 162:2.0 171:59.0 174:10.0 175:40.0 179:4411.0 180:519.0 181:144.0 183:21.0 184:100.0 186:1.0 189:21.0 190:22.0 191:17.0 193:247.0 194:104.0 201:89.0 204:4.0 205:40.0 210:32.0 213:5.0 217:3.0 218:11.0 219:7.0 226:19.0 231:7.0 233:16.0 238:29.0 241:16.0 243:398.0 244:67.0 245:37.0 247:2.0 257:6.0 272:10.0 283:14.0 287:1.0 294:28.0 298:1.0 299:1.0 300:39.0 304:1.0 313:8.0 319:6.0 331:11.0 343:1.0 358:8.0 365:9.0 374:8.0 376:21.0 379:28.0 392:27.0 408:6.0 417:20.0 439:5.0 456:11.0 463:4.0 468:2.0 475:17.0 483:9.0 487:3.0 489:12.0 494:13.0 497:15.0 HMDB01406 C00153 936 DFPAKSUCGFBDDF-UHFFFAOYSA-N C1=CC(=CN=C1)C(=O)N N-acetyl-D-hexosamine 746341 319 1674 85:448.0 86:230.0 88:655.0 89:9641.0 90:778.0 99:345.0 100:2544.0 101:2131.0 102:964.0 103:45456.0 104:4561.0 105:1970.0 106:10.0 113:655.0 114:2492.0 115:766.0 116:104.0 117:11596.0 118:1129.0 119:1434.0 126:279.0 127:100.0 128:346.0 129:15183.0 130:2624.0 131:3200.0 133:18066.0 134:1988.0 135:689.0 140:72.0 141:221.0 142:588.0 143:1887.0 144:357.0 146:152.0 147:49213.0 148:7660.0 149:5097.0 150:404.0 151:125.0 154:287.0 156:370.0 157:16485.0 158:2488.0 159:1263.0 160:179.0 161:548.0 162:65.0 163:1714.0 164:213.0 165:18.0 168:79.0 169:745.0 170:110.0 172:4718.0 173:2803.0 174:729.0 175:1005.0 176:65.0 177:888.0 178:227.0 179:89.0 181:46.0 182:26.0 184:4.0 186:47.0 187:62.0 188:563.0 189:5420.0 190:1879.0 191:2919.0 192:623.0 193:148.0 194:6.0 198:9.0 200:239.0 201:1244.0 202:782.0 203:893.0 204:4708.0 205:30375.0 206:6071.0 207:3146.0 208:330.0 209:52.0 210:98.0 212:30.0 214:441.0 215:207.0 216:640.0 217:17793.0 218:3709.0 219:1782.0 220:251.0 221:1065.0 222:257.0 223:157.0 224:7.0 228:23.0 229:4567.0 230:1680.0 231:1220.0 232:430.0 233:68.0 234:113.0 235:656.0 236:147.0 237:41.0 238:10.0 240:143.0 241:76.0 242:255.0 243:281.0 244:337.0 245:241.0 246:244.0 247:585.0 248:53.0 249:3.0 252:30.0 254:23.0 256:243.0 257:86.0 258:37.0 259:277.0 260:290.0 261:124.0 262:1263.0 263:852.0 264:230.0 265:196.0 268:524.0 269:33.0 270:76.0 272:17.0 273:49.0 274:85.0 275:144.0 276:11.0 277:721.0 278:238.0 279:75.0 283:27.0 284:17.0 287:12.0 288:322.0 289:64.0 291:947.0 292:273.0 293:35.0 294:15.0 300:28.0 302:483.0 303:144.0 304:89.0 305:879.0 306:331.0 307:946.0 308:293.0 309:42.0 311:28.0 312:10.0 314:49.0 315:2.0 316:42.0 318:281.0 319:26076.0 320:7869.0 321:3845.0 322:694.0 323:135.0 330:16.0 331:70.0 332:259.0 333:136.0 334:342.0 335:197.0 336:81.0 342:80.0 343:31.0 344:117.0 347:24.0 348:15.0 364:42.0 373:17.0 376:29.0 381:7.0 386:18.0 391:22.0 402:144.0 406:2.0 419:16.0 463:22.0 HMDB00803 C03878 24139 OVRNDRQMDRJTHS-FMDGEEDCSA-N C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O N-Acetylaspartic acid 548028 158 4081 85:424.0 86:274.0 87:183.0 88:123.0 93:100.0 94:61.0 95:123.0 98:237.0 99:211.0 100:820.0 101:420.0 102:186.0 103:219.0 104:72.0 107:36.0 109:95.0 110:133.0 111:191.0 112:302.0 113:107.0 114:107.0 115:220.0 116:1962.0 117:4292.0 118:543.0 119:205.0 120:45.0 121:29.0 123:35.0 124:18.0 128:132.0 129:1942.0 130:860.0 131:1103.0 132:1033.0 133:678.0 134:131.0 135:58.0 137:52.0 138:25.0 139:83.0 141:46.0 142:642.0 143:109.0 144:1199.0 145:624.0 146:252.0 147:1572.0 148:266.0 149:297.0 151:35.0 155:93.0 156:56.0 157:132.0 158:3465.0 159:580.0 160:1711.0 161:203.0 162:102.0 163:31.0 166:17.0 167:26.0 170:34.0 171:110.0 172:201.0 173:129.0 174:83.0 179:19.0 184:139.0 185:132.0 186:262.0 187:147.0 201:162.0 202:982.0 203:136.0 204:70.0 207:49.0 214:212.0 215:44.0 216:38.0 217:182.0 222:28.0 227:15.0 228:17.0 229:99.0 230:19.0 232:51.0 233:19.0 234:40.0 235:17.0 236:14.0 242:21.0 245:363.0 246:110.0 247:42.0 251:20.0 253:25.0 254:20.0 255:19.0 257:566.0 258:149.0 259:66.0 262:25.0 263:36.0 265:28.0 266:28.0 271:16.0 272:24.0 273:14.0 274:14.0 275:127.0 276:121.0 279:26.0 283:20.0 285:18.0 287:39.0 292:20.0 297:17.0 298:16.0 300:31.0 304:317.0 309:24.0 311:29.0 319:21.0 321:12.0 326:19.0 327:27.0 328:17.0 329:21.0 331:14.0 332:24.0 335:39.0 338:13.0 342:20.0 344:20.0 345:12.0 346:20.0 348:16.0 350:21.0 351:22.0 354:35.0 356:22.0 357:25.0 359:21.0 360:22.0 361:30.0 362:28.0 363:17.0 367:14.0 369:32.0 370:21.0 374:31.0 377:32.0 378:26.0 380:24.0 382:30.0 386:17.0 389:13.0 390:19.0 395:19.0 397:26.0 399:21.0 403:19.0 405:20.0 407:29.0 409:37.0 428:32.0 432:28.0 436:23.0 437:38.0 443:18.0 444:13.0 447:26.0 449:24.0 450:22.0 451:30.0 452:20.0 455:34.0 459:41.0 468:31.0 473:35.0 477:20.0 486:20.0 488:23.0 491:13.0 497:26.0 500:15.0 HMDB00812 C01042 65065 OTCCIMWXFLJLIA-BYPYZUCNSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O Myristic acid 634414 285 127 85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 190:289.0 194:89.0 195:15.0 197:77.0 199:354.0 200:238.0 201:1314.0 202:210.0 210:76.0 213:352.0 214:117.0 215:254.0 216:112.0 222:61.0 225:68.0 226:54.0 227:76.0 228:80.0 229:237.0 230:251.0 236:18.0 238:15.0 239:50.0 240:46.0 241:393.0 242:363.0 243:137.0 244:281.0 246:56.0 250:55.0 251:52.0 253:35.0 255:197.0 256:135.0 257:304.0 258:149.0 265:135.0 266:9.0 267:40.0 268:20.0 270:86.0 271:172.0 273:243.0 274:51.0 281:39.0 285:4066.0 286:965.0 287:455.0 288:81.0 289:46.0 292:47.0 302:41.0 306:80.0 313:35.0 314:11.0 315:14.0 316:113.0 321:192.0 322:27.0 325:23.0 327:25.0 329:41.0 330:45.0 334:24.0 337:8.0 338:30.0 339:17.0 344:39.0 346:67.0 347:84.0 359:31.0 368:8.0 377:45.0 385:12.0 390:23.0 391:18.0 393:30.0 403:17.0 405:18.0 439:24.0 441:22.0 461:23.0 466:59.0 467:34.0 469:28.0 491:18.0 HMDB00806 LMFA01010014 C06424 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N C1=CC(=C(C=C1O)O)O Myo-Inositol 730022 305 1741 85:113.0 86:491.0 87:31.0 88:19.0 89:298.0 90:43.0 95:6.0 99:170.0 100:411.0 101:320.0 102:164.0 103:3399.0 104:366.0 105:2.0 107:22.0 108:49.0 109:262.0 111:243.0 112:149.0 113:176.0 114:90.0 115:187.0 116:296.0 117:1042.0 118:228.0 119:212.0 121:1.0 123:6.0 124:38.0 125:22.0 126:73.0 127:67.0 128:163.0 129:4240.0 130:611.0 131:1566.0 132:262.0 133:3203.0 134:572.0 135:421.0 136:43.0 138:92.0 139:9.0 140:9.0 142:100.0 143:992.0 144:486.0 145:176.0 147:12285.0 148:1910.0 149:1382.0 150:114.0 151:150.0 152:3.0 153:80.0 154:28.0 155:134.0 157:450.0 158:183.0 159:71.0 161:161.0 162:19.0 165:22.0 168:8.0 169:204.0 170:123.0 171:159.0 172:11.0 173:59.0 174:708.0 175:214.0 177:312.0 178:31.0 179:9.0 181:23.0 182:233.0 183:125.0 184:165.0 185:64.0 189:488.0 190:276.0 191:5177.0 192:982.0 193:356.0 194:65.0 196:54.0 197:732.0 198:524.0 199:90.0 200:284.0 201:47.0 203:128.0 204:1900.0 205:544.0 206:210.0 207:117.0 208:190.0 209:44.0 210:51.0 211:40.0 212:15.0 214:11.0 215:101.0 216:5.0 217:8834.0 218:1837.0 219:969.0 220:74.0 221:785.0 222:165.0 223:125.0 224:40.0 226:190.0 227:115.0 228:140.0 229:48.0 230:117.0 231:157.0 232:21.0 233:1.0 236:4.0 239:56.0 240:36.0 241:98.0 242:8.0 243:275.0 244:82.0 245:10.0 246:20.0 254:17.0 255:20.0 256:6.0 257:11.0 264:22.0 265:1345.0 266:233.0 267:22.0 268:55.0 271:46.0 272:45.0 274:3.0 279:20.0 289:1.0 291:437.0 292:80.0 293:120.0 297:3.0 298:227.0 299:108.0 301:104.0 303:79.0 305:5040.0 306:1576.0 307:694.0 308:57.0 309:60.0 312:9.0 316:7.0 317:110.0 318:2317.0 319:848.0 320:390.0 321:73.0 322:29.0 324:10.0 327:4.0 330:51.0 331:6.0 332:17.0 343:14.0 353:16.0 354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0 HMDB0000211 C00137 892 CDAISMWEOUEBRE-UHFFFAOYSA-N C1(C(C(C(C(C1O)O)O)O)O)O Methylmalonic acid 311617 147 8205 85:4457.0 86:12157.0 87:5846.0 88:1456.0 89:2309.0 90:819.0 91:713.0 92:92.0 93:166.0 94:6729.0 95:587.0 97:334.0 98:90.0 99:3563.0 100:10354.0 101:3021.0 102:2605.0 103:4920.0 104:1610.0 105:3023.0 106:635.0 107:526.0 108:115.0 109:86.0 110:184.0 111:131.0 112:43.0 113:16823.0 114:2237.0 115:10903.0 116:13124.0 117:11538.0 118:1872.0 119:2549.0 120:5975.0 121:661.0 122:426.0 123:76.0 124:49.0 125:78.0 126:18.0 127:577.0 128:282.0 129:9843.0 130:6441.0 131:17612.0 132:3298.0 133:24410.0 134:3619.0 135:2085.0 136:299.0 137:28.0 138:279.0 139:166.0 140:27.0 141:442.0 142:161.0 143:2814.0 145:850.0 146:605.0 147:472956.0 148:75629.0 149:40337.0 150:4302.0 151:1351.0 152:137.0 153:11.0 154:644.0 155:282.0 156:18.0 157:9007.0 158:1108.0 159:655.0 160:113.0 161:176.0 162:93.0 163:2110.0 164:336.0 165:280.0 166:20.0 169:75.0 170:4487.0 171:743.0 172:3141.0 173:885.0 174:398.0 175:1028.0 176:155.0 179:2.0 181:2.0 182:7.0 183:37.0 184:158.0 185:684.0 186:834.0 187:595.0 188:612.0 189:1044.0 190:1064.0 191:650.0 192:635.0 193:102.0 194:35.0 195:45.0 196:6.0 197:26.0 198:23.0 199:17.0 201:57.0 202:64.0 203:5146.0 204:1300.0 205:439.0 206:119.0 207:39.0 208:40.0 210:12.0 211:76.0 213:352.0 214:32.0 215:18.0 216:2.0 217:816.0 218:14797.0 219:3322.0 220:1439.0 221:218.0 222:44.0 224:7.0 226:21.0 227:30.0 228:108.0 229:26.0 230:64.0 231:9447.0 232:2183.0 233:1045.0 234:139.0 235:74.0 236:54.0 238:3.0 242:145.0 243:17.0 245:111.0 246:14.0 247:16059.0 248:3452.0 249:1665.0 250:238.0 251:23.0 253:203.0 254:10.0 260:22.0 262:1582.0 263:421.0 264:176.0 266:3.0 269:1.0 272:5.0 273:36.0 277:6.0 281:97.0 282:13.0 285:1665.0 286:324.0 287:118.0 288:3.0 296:16.0 298:34.0 299:11.0 300:127.0 301:41.0 302:31.0 303:7.0 326:2.0 329:3.0 330:6.0 334:22.0 339:1.0 367:1.0 368:5.0 369:3.0 370:4.0 376:28.0 379:11.0 384:27.0 386:6.0 390:5.0 391:8.0 403:12.0 404:1.0 430:24.0 433:2.0 437:34.0 441:7.0 444:8.0 453:1.0 456:2.0 458:1.0 462:29.0 468:2.0 469:23.0 480:22.0 483:9.0 484:5.0 488:4.0 489:15.0 492:14.0 HMDB00202 LMFA01170118 C02170 487 ZIYVHBGGAOATLY-UHFFFAOYSA-N CC(C(=O)O)C(=O)O Methionine sulfoxide 605401 128 1689 85:190.0 86:166.0 87:115.0 88:218.0 89:228.0 90:246.0 91:507.0 93:268.0 95:100.0 96:21.0 97:18.0 98:97.0 99:117.0 100:2102.0 101:139.0 102:866.0 103:1736.0 104:167.0 107:262.0 109:20.0 112:159.0 113:5.0 114:774.0 115:220.0 116:152.0 117:80.0 118:107.0 119:358.0 120:67.0 121:90.0 123:130.0 124:16.0 125:4.0 128:17068.0 129:2443.0 130:1288.0 131:524.0 132:237.0 133:525.0 134:149.0 135:137.0 136:133.0 137:7.0 140:32.0 141:71.0 143:42.0 144:169.0 146:215.0 147:2779.0 148:370.0 149:166.0 156:10.0 158:92.0 159:61.0 160:626.0 161:158.0 162:118.0 163:66.0 164:30.0 165:116.0 167:71.0 171:65.0 172:305.0 173:141.0 174:3243.0 175:494.0 176:373.0 179:1.0 180:12.0 182:16.0 183:10.0 184:238.0 185:67.0 187:10.0 188:398.0 189:155.0 190:113.0 191:21.0 195:74.0 198:18.0 200:99.0 201:19.0 202:513.0 203:36.0 204:99.0 205:9.0 207:21.0 211:56.0 212:4.0 216:20.0 217:2.0 218:956.0 219:684.0 220:240.0 221:1.0 224:14.0 225:44.0 229:22.0 230:45.0 231:4.0 232:55.0 234:22.0 239:1.0 241:9.0 246:138.0 248:212.0 250:347.0 251:31.0 258:24.0 261:13.0 263:24.0 264:1449.0 265:318.0 266:204.0 267:68.0 271:40.0 276:132.0 278:270.0 279:96.0 283:15.0 291:24.0 295:19.0 298:8.0 299:1.0 300:18.0 301:36.0 314:17.0 315:56.0 316:12.0 317:2.0 323:6.0 328:36.0 329:4.0 336:3.0 346:13.0 352:63.0 358:35.0 363:3.0 366:3.0 367:18.0 372:6.0 376:11.0 381:84.0 392:12.0 410:42.0 414:9.0 416:28.0 419:7.0 434:18.0 438:4.0 444:10.0 459:1.0 468:9.0 471:19.0 477:18.0 479:18.0 485:52.0 487:19.0 C02989 158980 QEFRNWWLZKMPFJ-YGVKFDHGSA-N C1=CC(=CC=C1C(=O)NCC(=O)O)O Methionine 483560 176 45 86:209.0 87:157.0 88:89.0 92:28.0 96:49.0 98:179.0 100:943.0 101:113.0 102:175.0 103:199.0 104:109.0 105:441.0 107:31.0 114:409.0 115:107.0 117:136.0 118:21.0 122:14.0 128:6524.0 129:603.0 130:496.0 131:1184.0 132:354.0 134:118.0 144:59.0 145:49.0 146:97.0 147:486.0 148:243.0 149:200.0 151:51.0 159:53.0 160:202.0 161:47.0 162:43.0 163:30.0 164:16.0 172:30.0 174:90.0 175:14.0 176:5168.0 177:722.0 178:375.0 179:63.0 181:18.0 184:26.0 187:28.0 188:179.0 189:50.0 192:17.0 195:32.0 200:36.0 202:297.0 203:128.0 204:26.0 206:36.0 218:197.0 219:341.0 220:144.0 221:12.0 232:121.0 243:25.0 250:223.0 251:39.0 252:28.0 257:15.0 266:26.0 270:19.0 277:18.0 278:32.0 279:13.0 285:24.0 292:16.0 293:161.0 295:33.0 301:18.0 305:14.0 307:18.0 308:14.0 322:26.0 331:18.0 351:27.0 357:13.0 375:33.0 462:14.0 477:15.0 HMDB00696 C00073 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N CC(C)C[C@@H](C(=O)O)N Methanolphosphate 289520 241 5393 91:189.0 98:118.0 99:213.0 109:13.0 110:42.0 115:116.0 117:125.0 118:94.0 119:81.0 121:107.0 122:6.0 123:105.0 130:13.0 133:646.0 134:53.0 135:408.0 136:125.0 137:176.0 143:34.0 144:4.0 151:78.0 158:18.0 160:2.0 163:856.0 164:67.0 165:58.0 167:92.0 168:16.0 181:147.0 184:128.0 195:233.0 198:4.0 210:1.0 211:438.0 212:72.0 213:19.0 225:3.0 228:46.0 239:1.0 241:2338.0 242:433.0 243:249.0 244:9.0 256:169.0 257:14.0 282:5.0 301:9.0 308:8.0 313:2.0 385:2.0 396:4.0 461:16.0 HMDB0061711 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N C(CO)[C@@H](C(=O)O)N Mannitol 663215 319 17883 85:280.0 86:2716.0 87:721.0 88:266.0 89:1849.0 91:31.0 95:7.0 97:242.0 98:55.0 99:127.0 100:1461.0 101:1171.0 102:291.0 103:12462.0 104:1201.0 105:191.0 107:139.0 110:19.0 111:65.0 113:144.0 117:8049.0 118:875.0 119:270.0 126:61.0 129:5251.0 130:900.0 131:1576.0 132:222.0 133:2932.0 134:10.0 135:38.0 139:22.0 141:117.0 143:628.0 144:294.0 145:408.0 147:17101.0 148:2774.0 149:1503.0 150:187.0 151:43.0 152:43.0 153:192.0 154:5147.0 155:1097.0 157:4179.0 158:580.0 159:448.0 160:49.0 161:201.0 162:51.0 163:434.0 164:180.0 165:135.0 166:80.0 167:88.0 168:75.0 169:121.0 170:54.0 172:68.0 173:123.0 174:5597.0 175:2184.0 176:976.0 177:203.0 179:153.0 180:68.0 181:4.0 182:41.0 183:465.0 184:81.0 185:31.0 187:41.0 189:1783.0 190:468.0 191:1527.0 192:202.0 193:165.0 195:45.0 201:123.0 203:206.0 204:843.0 205:8806.0 206:1511.0 207:564.0 208:21.0 210:9.0 215:71.0 217:7501.0 218:1752.0 219:787.0 220:66.0 221:363.0 222:84.0 226:39.0 227:6.0 229:1161.0 230:420.0 231:497.0 232:72.0 233:64.0 238:182.0 239:95.0 240:37.0 241:2.0 243:40.0 244:37.0 245:19.0 247:42.0 248:12.0 249:14.0 250:106.0 251:19.0 252:44.0 254:729.0 255:511.0 256:92.0 257:192.0 258:74.0 259:135.0 260:69.0 261:14.0 262:33.0 264:48.0 265:136.0 266:32.0 268:21.0 270:2.0 275:17.0 277:384.0 278:141.0 279:110.0 280:1.0 281:36.0 282:16.0 289:9.0 291:460.0 292:84.0 293:133.0 294:24.0 299:50.0 302:9.0 304:44.0 305:433.0 306:174.0 307:1250.0 308:411.0 309:163.0 313:57.0 318:20.0 319:6548.0 320:1903.0 321:937.0 322:86.0 323:124.0 324:2.0 325:34.0 328:50.0 330:62.0 331:263.0 332:31.0 333:11.0 339:101.0 341:60.0 345:312.0 346:14.0 347:14.0 353:20.0 354:9.0 356:103.0 357:18.0 358:8.0 368:4.0 370:17.0 374:4.0 378:14.0 385:12.0 387:14.0 391:11.0 408:12.0 409:4.0 416:3.0 419:40.0 420:54.0 421:92.0 422:48.0 432:13.0 433:8.0 440:2.0 455:13.0 461:18.0 466:7.0 489:24.0 492:3.0 HMDB00765 C00392 6251 FBPFZTCFMRRESA-KVTDHHQDSA-N C1=CC=C(C=C1)C[C@@H](C(=O)O)N Maltotriose 1176044 361 84521 85:2289.0 86:1107.0 87:1856.0 88:1048.0 89:11031.0 90:1060.0 91:652.0 92:201.0 93:121.0 94:240.0 95:525.0 96:664.0 97:2907.0 98:443.0 99:1934.0 100:3182.0 101:6896.0 102:3193.0 103:45196.0 104:4117.0 105:5028.0 106:356.0 107:488.0 108:225.0 109:2412.0 110:402.0 111:1693.0 112:454.0 113:1828.0 114:1470.0 115:2305.0 116:3828.0 117:26968.0 118:2734.0 119:2261.0 120:199.0 121:186.0 122:101.0 123:327.0 124:115.0 125:542.0 126:475.0 127:1865.0 128:966.0 129:30243.0 130:4702.0 131:6482.0 132:1317.0 133:13076.0 134:1734.0 135:1511.0 136:155.0 137:205.0 138:228.0 139:697.0 140:399.0 141:1093.0 142:1869.0 143:6172.0 144:1017.0 145:1934.0 146:525.0 147:62194.0 148:10008.0 149:7621.0 150:872.0 151:759.0 152:390.0 153:1283.0 154:567.0 155:4835.0 156:1138.0 157:6574.0 158:1428.0 159:1156.0 160:10813.0 161:2113.0 162:643.0 163:2008.0 164:349.0 165:347.0 166:199.0 167:676.0 168:625.0 169:19409.0 170:3049.0 171:2178.0 172:654.0 173:1659.0 174:596.0 175:1053.0 176:284.0 177:1027.0 178:275.0 179:404.0 180:324.0 181:585.0 182:396.0 183:1886.0 184:462.0 185:496.0 186:558.0 187:518.0 188:287.0 189:7922.0 190:1981.0 191:14768.0 192:2637.0 193:1619.0 194:343.0 195:709.0 196:437.0 197:416.0 198:406.0 199:1334.0 200:272.0 201:710.0 202:389.0 203:2486.0 204:95082.0 205:30222.0 206:10352.0 207:3864.0 208:842.0 209:365.0 210:1334.0 211:416.0 212:147.0 213:164.0 214:217.0 215:1155.0 216:1271.0 217:29745.0 218:6822.0 219:3269.0 220:566.0 221:1997.0 222:387.0 223:542.0 224:133.0 225:80.0 226:81.0 227:481.0 228:333.0 229:1792.0 230:1680.0 231:4564.0 232:1288.0 233:1482.0 234:591.0 235:280.0 236:76.0 237:116.0 238:60.0 239:203.0 240:297.0 241:785.0 242:601.0 243:8352.0 244:2503.0 245:2296.0 246:1033.0 247:857.0 248:226.0 249:112.0 250:43.0 251:72.0 252:79.0 254:142.0 255:396.0 256:545.0 257:1369.0 258:507.0 259:1348.0 260:417.0 261:325.0 262:479.0 263:347.0 264:157.0 265:362.0 266:113.0 267:151.0 268:312.0 269:653.0 270:544.0 271:11664.0 272:2971.0 273:1906.0 274:614.0 275:417.0 276:390.0 277:209.0 278:175.0 279:115.0 280:88.0 282:160.0 283:264.0 284:151.0 285:282.0 286:135.0 287:203.0 288:193.0 289:696.0 290:170.0 291:861.0 292:350.0 293:241.0 294:122.0 295:142.0 296:104.0 297:146.0 298:78.0 299:121.0 300:970.0 301:309.0 302:197.0 303:190.0 304:260.0 305:1672.0 306:669.0 307:593.0 308:106.0 309:153.0 310:86.0 311:108.0 312:39.0 313:285.0 314:136.0 315:117.0 316:68.0 317:816.0 318:578.0 319:2906.0 320:948.0 321:489.0 322:147.0 323:77.0 324:47.0 325:28.0 327:116.0 328:143.0 329:101.0 330:140.0 331:1406.0 332:910.0 333:576.0 334:248.0 335:147.0 336:63.0 337:94.0 338:64.0 339:32.0 340:36.0 342:78.0 343:130.0 344:170.0 345:434.0 346:247.0 347:192.0 348:97.0 350:59.0 351:71.0 353:31.0 354:32.0 355:152.0 356:69.0 357:106.0 358:177.0 359:565.0 360:1595.0 361:29909.0 362:11460.0 363:5188.0 364:1341.0 365:490.0 366:130.0 367:61.0 368:31.0 369:38.0 371:49.0 372:35.0 373:127.0 374:147.0 375:72.0 376:127.0 377:137.0 378:113.0 379:121.0 380:53.0 381:48.0 382:35.0 383:39.0 385:108.0 386:58.0 387:81.0 388:97.0 389:91.0 390:295.0 391:201.0 392:68.0 393:116.0 394:66.0 395:52.0 396:29.0 397:38.0 398:43.0 399:61.0 400:58.0 401:123.0 403:97.0 404:65.0 405:84.0 406:56.0 407:83.0 408:72.0 409:83.0 410:58.0 411:39.0 412:25.0 413:33.0 414:45.0 416:67.0 417:63.0 418:39.0 419:56.0 420:60.0 421:113.0 422:36.0 423:37.0 424:33.0 426:25.0 427:54.0 428:49.0 429:63.0 430:66.0 432:66.0 433:83.0 434:56.0 435:121.0 436:88.0 437:45.0 438:39.0 439:38.0 440:36.0 441:42.0 443:29.0 444:40.0 445:36.0 446:39.0 447:60.0 448:99.0 449:96.0 450:263.0 451:805.0 452:454.0 453:245.0 454:100.0 455:46.0 456:31.0 457:19.0 458:21.0 460:43.0 462:17.0 463:53.0 464:94.0 465:74.0 466:71.0 467:56.0 468:40.0 469:36.0 470:45.0 471:26.0 472:40.0 473:30.0 474:54.0 475:80.0 476:84.0 477:73.0 478:152.0 479:267.0 480:1115.0 481:722.0 482:370.0 483:155.0 485:36.0 486:21.0 487:65.0 488:39.0 489:42.0 490:41.0 492:32.0 493:43.0 494:38.0 495:47.0 496:47.0 497:50.0 499:13.0 500:16.0 HMDB01262 C01835 439586 FYGDTMLNYKFZSV-DZOUCCHMSA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Maltose 946601 204 1979 85:18.0 86:40.0 87:38.0 89:640.0 90:50.0 94:3.0 95:51.0 96:226.0 97:52.0 98:60.0 99:10.0 100:262.0 101:31.0 102:157.0 103:2571.0 104:171.0 105:231.0 108:7.0 109:86.0 111:17.0 112:13.0 113:130.0 114:62.0 116:82.0 117:1560.0 118:98.0 119:98.0 125:5.0 127:10.0 128:39.0 129:1849.0 130:331.0 131:223.0 132:24.0 133:813.0 134:81.0 140:25.0 141:77.0 142:107.0 143:428.0 145:58.0 147:3256.0 148:427.0 149:324.0 150:26.0 151:72.0 153:172.0 154:645.0 155:415.0 156:509.0 157:424.0 158:111.0 159:44.0 160:636.0 161:170.0 162:19.0 163:205.0 164:29.0 165:12.0 167:23.0 168:29.0 169:1498.0 170:149.0 171:74.0 173:51.0 174:285.0 175:35.0 177:64.0 179:112.0 180:55.0 183:16.0 184:2.0 185:19.0 189:468.0 190:38.0 191:829.0 192:158.0 193:141.0 195:14.0 198:67.0 199:25.0 201:40.0 203:320.0 204:4249.0 205:1631.0 206:496.0 208:114.0 210:84.0 212:27.0 213:4.0 215:9.0 216:59.0 217:2396.0 218:581.0 219:223.0 220:68.0 221:182.0 222:39.0 224:3.0 225:17.0 226:21.0 229:144.0 230:46.0 231:198.0 232:58.0 233:75.0 234:9.0 235:1.0 239:35.0 240:58.0 241:13.0 242:16.0 243:478.0 244:130.0 245:97.0 246:25.0 247:96.0 248:12.0 250:47.0 253:12.0 254:8.0 255:2.0 256:5.0 257:34.0 259:48.0 262:31.0 267:41.0 268:121.0 270:12.0 271:435.0 272:78.0 273:36.0 274:7.0 276:31.0 277:35.0 279:21.0 281:38.0 283:32.0 287:14.0 293:2.0 295:3.0 300:85.0 301:6.0 304:12.0 305:57.0 306:8.0 311:4.0 312:28.0 316:2.0 317:32.0 319:490.0 320:177.0 321:32.0 322:21.0 325:25.0 327:37.0 329:34.0 331:120.0 332:35.0 344:21.0 345:23.0 355:21.0 356:47.0 360:65.0 361:2593.0 362:908.0 363:420.0 364:61.0 365:43.0 366:24.0 368:5.0 370:6.0 375:15.0 378:8.0 379:19.0 383:1.0 388:12.0 390:30.0 391:7.0 398:50.0 400:33.0 401:44.0 415:58.0 420:25.0 423:9.0 426:1.0 451:20.0 453:2.0 477:8.0 480:84.0 481:2.0 482:8.0 486:18.0 494:39.0 495:20.0 C00208 439186 GUBGYTABKSRVRQ-PICCSMPSSA-N CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C Malic acid 463180 233 1391 85:66.0 87:316.0 88:106.0 89:148.0 90:42.0 95:37.0 99:129.0 101:4462.0 102:488.0 103:641.0 104:93.0 105:294.0 115:533.0 116:432.0 117:2305.0 118:259.0 119:501.0 120:70.0 121:62.0 124:21.0 129:385.0 131:1945.0 132:129.0 133:6850.0 134:1075.0 135:667.0 136:51.0 137:33.0 139:20.0 142:41.0 143:745.0 144:107.0 145:145.0 147:21089.0 148:2969.0 149:2528.0 150:99.0 151:286.0 153:24.0 158:12.0 159:29.0 163:56.0 171:746.0 172:65.0 173:152.0 174:39.0 175:1710.0 176:253.0 177:569.0 178:101.0 185:29.0 189:1905.0 190:1476.0 191:1353.0 192:105.0 193:115.0 203:199.0 204:80.0 205:117.0 206:14.0 207:77.0 217:657.0 219:91.0 220:35.0 221:361.0 222:30.0 226:29.0 233:2954.0 234:575.0 235:253.0 236:55.0 245:1680.0 246:276.0 247:169.0 251:18.0 259:16.0 260:68.0 263:317.0 264:135.0 265:542.0 266:32.0 267:81.0 268:33.0 274:13.0 286:17.0 291:28.0 305:75.0 306:146.0 307:460.0 308:93.0 309:61.0 312:12.0 319:144.0 320:48.0 321:21.0 324:26.0 335:201.0 336:131.0 337:48.0 342:19.0 344:33.0 348:21.0 352:19.0 353:20.0 355:17.0 366:24.0 368:29.0 369:15.0 371:25.0 377:16.0 380:20.0 395:9.0 411:23.0 413:12.0 415:19.0 416:19.0 423:31.0 427:13.0 443:17.0 447:16.0 454:16.0 455:15.0 456:33.0 464:16.0 466:14.0 473:12.0 474:15.0 499:28.0 HMDB00744 C00711 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N C(C(C(=O)O)O)C(=O)O Lyxose 541086 217 85112 85:155.0 87:455.0 88:330.0 89:5647.0 90:390.0 94:48.0 96:79.0 99:377.0 100:2717.0 101:1492.0 102:600.0 103:35832.0 104:3052.0 105:1929.0 106:120.0 107:53.0 109:17.0 110:80.0 111:85.0 112:138.0 113:332.0 114:254.0 115:274.0 116:415.0 117:4160.0 118:270.0 119:534.0 121:96.0 126:187.0 127:203.0 128:129.0 129:3451.0 130:540.0 131:1760.0 133:4326.0 134:544.0 135:414.0 138:29.0 139:23.0 142:121.0 143:604.0 144:104.0 145:265.0 147:11644.0 148:1756.0 149:1176.0 150:87.0 151:52.0 156:52.0 157:285.0 158:127.0 159:146.0 160:2057.0 161:643.0 163:462.0 164:37.0 168:76.0 169:18.0 170:49.0 172:127.0 173:143.0 174:252.0 175:328.0 177:107.0 178:40.0 180:19.0 182:10.0 184:92.0 185:19.0 187:38.0 188:27.0 189:3312.0 190:546.0 191:972.0 197:13.0 198:41.0 200:81.0 201:64.0 202:13.0 203:105.0 204:825.0 205:1247.0 206:291.0 207:180.0 209:21.0 211:40.0 212:29.0 214:84.0 215:32.0 216:70.0 217:13018.0 218:2358.0 219:1336.0 221:178.0 225:22.0 227:35.0 229:54.0 230:64.0 231:147.0 232:101.0 233:691.0 234:215.0 235:110.0 236:35.0 237:35.0 238:26.0 240:36.0 243:43.0 244:23.0 248:66.0 249:43.0 250:47.0 251:18.0 252:22.0 256:40.0 258:21.0 262:190.0 263:16.0 264:31.0 274:38.0 277:628.0 278:197.0 279:156.0 280:60.0 281:33.0 282:13.0 287:25.0 289:19.0 291:16.0 292:48.0 293:37.0 301:26.0 302:18.0 305:37.0 306:30.0 307:3419.0 308:869.0 309:420.0 310:70.0 312:20.0 317:15.0 320:20.0 324:25.0 328:36.0 329:44.0 337:16.0 338:16.0 343:14.0 344:12.0 345:20.0 347:18.0 348:23.0 354:22.0 356:22.0 368:21.0 373:27.0 374:19.0 375:14.0 376:16.0 377:26.0 380:28.0 381:21.0 385:21.0 386:38.0 387:27.0 388:13.0 389:26.0 390:12.0 393:15.0 396:34.0 402:19.0 404:13.0 407:23.0 408:20.0 419:29.0 421:14.0 424:31.0 425:14.0 428:31.0 433:19.0 438:19.0 439:25.0 450:16.0 452:25.0 467:33.0 469:13.0 471:30.0 487:14.0 489:45.0 492:13.0 493:22.0 498:16.0 500:21.0 C00476 439240 SRBFZHDQGSBBOR-AGQMPKSLSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O Lyxitol 573587 217 233 85:649.0 86:59.0 87:142.0 88:75.0 89:607.0 95:25.0 97:25.0 99:247.0 100:57.0 101:550.0 102:92.0 103:6136.0 104:480.0 105:198.0 106:44.0 111:98.0 112:73.0 113:193.0 114:48.0 115:140.0 116:225.0 117:3144.0 118:289.0 119:258.0 120:15.0 127:102.0 129:2235.0 130:260.0 131:777.0 133:1341.0 134:87.0 135:42.0 141:89.0 143:195.0 144:16.0 145:61.0 147:6082.0 148:964.0 149:538.0 150:39.0 151:43.0 157:231.0 158:21.0 160:137.0 177:54.0 189:540.0 190:85.0 191:309.0 203:174.0 204:488.0 205:1376.0 206:216.0 207:96.0 217:3703.0 218:809.0 219:291.0 220:32.0 221:109.0 225:17.0 226:17.0 231:27.0 233:18.0 243:85.0 244:50.0 258:24.0 261:22.0 265:13.0 267:18.0 277:132.0 278:58.0 279:41.0 280:13.0 287:16.0 289:17.0 306:27.0 307:408.0 308:138.0 309:59.0 319:290.0 320:103.0 321:74.0 358:14.0 372:24.0 HMDB01851 C00532 439255 HEBKCHPVOIAQTA-IMJSIDKUSA-N C([C@H](C(=O)O)O)O Lysine 663483 156 12 85:2755.0 86:29130.0 87:3786.0 88:12077.0 89:1291.0 90:709.0 92:136.0 93:103.0 94:668.0 95:313.0 96:506.0 97:609.0 98:2819.0 99:1955.0 100:31497.0 101:4429.0 102:7671.0 103:3645.0 104:565.0 105:379.0 106:83.0 107:97.0 108:128.0 109:134.0 110:753.0 111:416.0 112:6522.0 113:2018.0 114:7116.0 115:10574.0 116:3465.0 117:4929.0 118:1028.0 119:900.0 120:191.0 121:127.0 123:145.0 124:606.0 125:212.0 126:2585.0 127:890.0 128:26290.0 129:4466.0 130:10847.0 131:6738.0 132:4508.0 133:6149.0 134:1147.0 135:446.0 136:164.0 137:87.0 138:490.0 139:364.0 140:4779.0 141:959.0 142:2987.0 143:733.0 144:945.0 145:366.0 146:4631.0 147:19359.0 148:3405.0 149:2181.0 150:370.0 151:803.0 152:303.0 153:342.0 154:12756.0 155:4130.0 156:76791.0 157:11196.0 158:4511.0 159:694.0 160:1657.0 161:389.0 162:279.0 163:194.0 164:207.0 165:79.0 166:971.0 167:543.0 168:665.0 169:235.0 170:669.0 171:213.0 172:2443.0 173:538.0 174:56553.0 175:9869.0 176:4416.0 177:481.0 178:80.0 179:20.0 180:41.0 181:86.0 182:316.0 183:184.0 184:486.0 185:201.0 186:1848.0 187:494.0 188:654.0 189:497.0 190:228.0 191:1071.0 192:171.0 193:95.0 196:57.0 198:177.0 199:144.0 200:4730.0 201:916.0 202:1665.0 203:494.0 204:290.0 205:118.0 206:87.0 207:45.0 212:365.0 213:404.0 214:1612.0 215:693.0 216:761.0 217:481.0 218:2436.0 219:842.0 220:589.0 221:357.0 222:91.0 223:85.0 224:57.0 225:87.0 226:147.0 227:253.0 228:3361.0 229:965.0 230:9677.0 231:2065.0 232:926.0 233:166.0 234:84.0 235:45.0 236:25.0 237:33.0 238:339.0 239:231.0 240:411.0 241:153.0 242:132.0 243:169.0 244:261.0 245:108.0 246:149.0 247:62.0 248:108.0 249:44.0 250:50.0 252:44.0 253:45.0 254:1013.0 255:485.0 256:307.0 257:183.0 258:311.0 259:140.0 260:184.0 261:68.0 262:81.0 266:91.0 267:49.0 269:68.0 271:69.0 272:363.0 273:584.0 274:308.0 275:95.0 276:49.0 285:15.0 286:23.0 288:52.0 289:58.0 291:32.0 292:18.0 295:17.0 299:46.0 300:27.0 301:76.0 302:142.0 303:70.0 304:99.0 305:35.0 314:22.0 315:52.0 316:163.0 317:9077.0 318:3043.0 319:1317.0 320:285.0 321:73.0 322:19.0 326:18.0 327:34.0 328:63.0 329:762.0 330:344.0 331:155.0 332:56.0 334:20.0 335:20.0 337:28.0 338:20.0 343:19.0 346:16.0 347:42.0 349:20.0 351:18.0 352:15.0 353:17.0 354:22.0 356:91.0 358:26.0 361:25.0 362:33.0 363:32.0 365:20.0 366:23.0 367:29.0 368:14.0 369:34.0 371:31.0 372:23.0 373:22.0 374:31.0 376:27.0 377:24.0 382:23.0 384:22.0 385:22.0 391:133.0 392:93.0 393:29.0 395:17.0 397:25.0 398:16.0 401:21.0 406:23.0 408:14.0 409:19.0 416:16.0 417:14.0 418:40.0 419:156.0 420:97.0 422:18.0 423:30.0 424:15.0 425:15.0 427:23.0 432:30.0 433:63.0 434:524.0 435:309.0 436:172.0 437:60.0 438:30.0 441:28.0 443:12.0 446:23.0 447:26.0 449:14.0 450:20.0 451:22.0 452:31.0 455:19.0 457:30.0 458:22.0 459:18.0 461:20.0 463:15.0 464:21.0 465:13.0 467:39.0 468:12.0 469:30.0 473:16.0 476:20.0 482:14.0 484:28.0 485:18.0 491:18.0 493:21.0 494:13.0 HMDB00182 C00047 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N C(CC(=O)N)[C@@H](C(=O)O)N Linoleic acid 777414 150 165 85:1534.0 86:470.0 87:386.0 88:244.0 89:1256.0 90:176.0 91:6885.0 92:1525.0 93:8654.0 94:6153.0 95:14372.0 96:7918.0 97:3896.0 98:518.0 99:829.0 100:115.0 101:441.0 102:166.0 103:421.0 104:436.0 105:2615.0 106:995.0 107:4482.0 108:3591.0 109:5935.0 110:3865.0 111:1556.0 112:178.0 113:194.0 115:385.0 116:1903.0 117:9875.0 118:1041.0 119:1844.0 120:836.0 121:4850.0 122:2280.0 123:2389.0 124:1664.0 125:673.0 126:42.0 127:232.0 128:199.0 129:13385.0 130:1387.0 131:4194.0 132:1042.0 133:1290.0 134:413.0 135:4167.0 136:2766.0 137:1121.0 138:862.0 139:465.0 140:86.0 141:177.0 142:150.0 143:1084.0 144:165.0 145:1654.0 146:352.0 147:623.0 148:351.0 149:2323.0 150:3479.0 151:868.0 152:405.0 153:252.0 155:283.0 156:152.0 157:540.0 158:129.0 159:621.0 160:135.0 161:262.0 162:59.0 163:1049.0 164:1507.0 165:445.0 166:242.0 167:200.0 168:67.0 169:258.0 170:152.0 171:422.0 172:159.0 173:692.0 174:134.0 175:42.0 176:40.0 177:531.0 178:1897.0 179:358.0 180:74.0 181:164.0 183:292.0 184:118.0 185:304.0 186:110.0 187:539.0 188:97.0 189:23.0 190:39.0 191:266.0 192:184.0 193:88.0 195:45.0 196:38.0 197:91.0 198:69.0 199:336.0 201:311.0 202:78.0 203:20.0 205:146.0 206:99.0 207:54.0 208:60.0 209:75.0 211:64.0 213:134.0 214:34.0 215:218.0 216:58.0 218:48.0 219:22.0 220:632.0 221:168.0 224:25.0 225:53.0 226:39.0 227:123.0 228:25.0 229:121.0 230:15.0 233:58.0 234:246.0 235:67.0 239:71.0 241:83.0 242:26.0 243:69.0 244:45.0 245:41.0 246:28.0 253:62.0 254:43.0 255:28.0 257:28.0 260:16.0 261:77.0 262:1657.0 263:366.0 270:13.0 271:26.0 274:35.0 282:34.0 283:24.0 289:15.0 290:62.0 312:28.0 319:22.0 336:90.0 337:1947.0 338:619.0 352:40.0 353:20.0 354:22.0 363:15.0 364:30.0 373:14.0 378:18.0 382:21.0 389:13.0 395:24.0 398:12.0 406:19.0 412:19.0 421:15.0 426:17.0 429:23.0 430:20.0 432:13.0 439:21.0 440:17.0 442:16.0 448:30.0 450:22.0 466:20.0 471:18.0 472:28.0 477:16.0 482:14.0 496:14.0 HMDB00673 LMFA01030120 C01595 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C)C Lignoceric acid 978597 132 104210 85:2380.0 86:760.0 89:854.0 91:551.0 92:193.0 93:904.0 94:146.0 95:3048.0 96:974.0 97:3155.0 98:2298.0 99:1510.0 102:139.0 105:433.0 107:88.0 109:1019.0 111:1448.0 112:385.0 113:495.0 116:1737.0 117:37070.0 118:3596.0 119:1601.0 120:87.0 121:738.0 123:159.0 125:482.0 129:17441.0 130:2113.0 131:3037.0 132:17484.0 133:6436.0 134:1239.0 135:1008.0 143:1648.0 145:11762.0 146:1599.0 153:158.0 154:47.0 155:259.0 159:1011.0 162:64.0 167:131.0 168:105.0 171:704.0 172:104.0 173:613.0 175:60.0 178:46.0 182:62.0 185:1219.0 186:188.0 187:689.0 188:219.0 196:24.0 199:47.0 201:2508.0 202:356.0 203:227.0 210:65.0 213:56.0 216:17.0 224:50.0 225:41.0 227:129.0 228:72.0 230:21.0 231:86.0 241:189.0 242:52.0 253:61.0 255:12.0 256:26.0 257:410.0 269:163.0 274:29.0 275:37.0 284:51.0 287:27.0 293:34.0 299:41.0 301:19.0 308:18.0 311:18.0 341:151.0 344:12.0 350:46.0 351:31.0 381:41.0 383:57.0 396:54.0 397:46.0 402:47.0 424:150.0 425:1636.0 426:841.0 427:222.0 439:56.0 440:411.0 441:90.0 HMDB02003 LMFA01010024 C08320 11197 QZZGJDVWLFXDLK-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)O Levoglucosan 569637 204 3169 85:775.0 87:165.0 88:163.0 89:177.0 90:42.0 91:21.0 92:2.0 95:13.0 97:132.0 98:53.0 99:731.0 100:180.0 101:2830.0 102:212.0 103:5456.0 104:270.0 105:366.0 109:317.0 111:424.0 112:33.0 113:818.0 114:131.0 115:724.0 116:1575.0 117:3643.0 118:337.0 119:568.0 120:38.0 125:69.0 126:44.0 127:263.0 129:5991.0 130:703.0 131:1830.0 132:221.0 133:3867.0 134:297.0 135:293.0 136:48.0 139:2.0 140:20.0 141:67.0 142:707.0 143:2053.0 144:218.0 145:219.0 147:6558.0 148:1314.0 149:885.0 150:45.0 151:30.0 152:134.0 153:72.0 155:1046.0 156:182.0 157:445.0 158:17.0 159:278.0 160:29.0 161:875.0 162:43.0 163:220.0 167:4.0 169:385.0 170:170.0 171:723.0 172:115.0 173:207.0 174:103.0 175:87.0 177:350.0 178:62.0 179:1.0 183:160.0 184:145.0 185:57.0 187:32.0 189:3977.0 190:805.0 191:2782.0 192:423.0 193:60.0 197:9.0 199:273.0 200:41.0 201:12.0 203:130.0 204:14366.0 205:2838.0 206:1173.0 215:94.0 216:36.0 217:10683.0 218:2168.0 219:865.0 220:238.0 229:39.0 230:12.0 231:181.0 232:38.0 233:36.0 242:41.0 243:548.0 244:83.0 245:150.0 246:42.0 260:134.0 261:58.0 262:3.0 273:79.0 317:106.0 318:9.0 332:69.0 333:1176.0 334:345.0 335:138.0 HMDB00640 2724705 TWNIBLMWSKIRAT-VFUOTHLCSA-N CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C Leucine 345845 158 1794 86:1186.0 91:1133.0 94:62.0 97:1860.0 98:2022.0 99:683.0 100:12586.0 101:4444.0 102:32478.0 104:6759.0 105:3088.0 107:2866.0 108:496.0 109:4719.0 111:327.0 113:1591.0 114:423.0 115:2890.0 116:9750.0 117:645.0 119:20827.0 120:3522.0 121:13548.0 122:1551.0 123:10368.0 124:1092.0 128:3884.0 129:571.0 130:3830.0 132:523.0 133:190410.0 134:12073.0 135:57164.0 136:2921.0 137:40880.0 138:3944.0 139:5217.0 140:1655.0 141:166.0 142:4192.0 143:2016.0 147:12.0 150:2573.0 153:4491.0 154:38.0 155:1312.0 156:2488.0 157:2096.0 158:302270.0 159:44711.0 160:14889.0 161:3240.0 162:909.0 163:4917.0 164:1684.0 165:11749.0 166:4207.0 167:24115.0 168:3364.0 169:3701.0 170:4122.0 171:2843.0 172:1618.0 173:2177.0 176:3732.0 178:1349.0 179:7277.0 180:4833.0 181:64443.0 182:10285.0 183:22752.0 184:2406.0 185:1379.0 186:948.0 187:1238.0 188:1756.0 189:5141.0 190:2667.0 191:44146.0 192:1978.0 193:95445.0 194:8811.0 195:26061.0 196:4647.0 197:8910.0 198:3704.0 199:2703.0 200:1213.0 201:2059.0 202:3030.0 203:2672.0 204:2304.0 205:13092.0 206:3786.0 207:66746.0 208:12271.0 209:13413.0 210:7411.0 211:290047.0 212:37548.0 213:18955.0 214:3102.0 215:1873.0 216:824.0 217:506.0 218:11956.0 219:4716.0 220:1924.0 221:4247.0 222:1451.0 223:2595.0 224:861.0 225:56041.0 226:12961.0 227:19278.0 228:1759.0 229:2154.0 230:564.0 231:868.0 232:15350.0 233:4654.0 234:1790.0 235:1133.0 236:310.0 237:1748.0 238:1023.0 239:3059.0 240:805.0 241:671.0 242:159.0 244:755.0 245:447.0 246:744.0 247:189.0 248:362.0 249:220.0 250:467.0 251:774.0 252:1631.0 253:10227.0 254:3922.0 255:9048.0 256:2685.0 257:1654.0 258:71.0 259:943.0 260:3692.0 261:1249.0 262:235.0 263:657.0 264:213.0 266:372.0 267:9494.0 268:6102.0 269:14249.0 270:5542.0 271:418.0 272:1628.0 273:838.0 274:285.0 275:450.0 276:528.0 277:628.0 279:394.0 280:222.0 281:64.0 282:341.0 283:51277.0 284:17145.0 285:5815.0 286:1132.0 287:174.0 289:854.0 290:205.0 291:347.0 292:181.0 293:236.0 294:344.0 295:18.0 296:907.0 297:665.0 298:15496.0 299:456383.0 300:110054.0 301:61789.0 302:14983.0 303:5340.0 304:606.0 305:2408.0 306:1592.0 307:2406.0 308:2105.0 309:1767.0 310:1653.0 311:598.0 312:1260.0 313:7094.0 314:221935.0 315:50554.0 316:23916.0 317:4570.0 318:967.0 319:28.0 320:67.0 322:162.0 333:33.0 334:182.0 335:33.0 348:118.0 349:125.0 359:159.0 361:454.0 373:642.0 374:460.0 375:23.0 377:57.0 379:2.0 386:57.0 390:248.0 391:37.0 410:12.0 420:41.0 437:155.0 447:339.0 449:21.0 454:4.0 461:20.0 462:20.0 HMDB00687 C00123 6106 ROHFNLRQFUQHCH-YFKPBYRVSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O Lauric acid 547906 117 49 85:168.0 86:141.0 87:101.0 89:291.0 93:60.0 95:377.0 96:145.0 97:251.0 98:244.0 101:191.0 104:48.0 105:176.0 109:155.0 111:88.0 115:37.0 116:428.0 117:7512.0 118:665.0 119:226.0 120:42.0 122:42.0 129:2879.0 130:369.0 131:1222.0 132:1823.0 133:146.0 134:55.0 139:64.0 143:180.0 145:762.0 146:42.0 147:217.0 153:16.0 154:30.0 157:84.0 160:63.0 169:49.0 171:95.0 176:32.0 179:30.0 185:98.0 186:22.0 187:100.0 201:77.0 202:43.0 215:71.0 232:37.0 233:29.0 245:67.0 249:19.0 253:12.0 256:32.0 257:1156.0 258:137.0 269:48.0 272:35.0 273:24.0 286:16.0 350:23.0 389:23.0 393:27.0 412:26.0 417:29.0 426:21.0 436:21.0 442:29.0 444:44.0 451:21.0 457:30.0 459:32.0 461:33.0 464:14.0 473:19.0 490:25.0 495:40.0 496:35.0 HMDB00638 LMFA01010012 C02679 3893 POULHZVOKOAJMA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)O Lactulose 929908 204 6432 85:15.0 86:83.0 89:320.0 93:71.0 96:35.0 99:179.0 100:35.0 101:517.0 103:2907.0 104:50.0 105:154.0 109:103.0 113:221.0 114:90.0 115:12.0 116:235.0 117:787.0 118:124.0 124:47.0 126:14.0 129:3378.0 130:406.0 131:445.0 133:426.0 134:88.0 136:23.0 137:31.0 139:22.0 141:191.0 143:655.0 144:48.0 145:261.0 147:4074.0 148:387.0 149:168.0 150:56.0 153:61.0 155:144.0 156:88.0 157:219.0 158:34.0 159:34.0 161:51.0 162:42.0 163:276.0 164:10.0 165:73.0 167:70.0 168:35.0 169:1317.0 170:103.0 172:99.0 173:19.0 174:4.0 175:63.0 177:85.0 178:72.0 180:242.0 181:449.0 182:138.0 183:138.0 184:24.0 185:31.0 188:41.0 189:798.0 190:172.0 191:2818.0 192:581.0 193:307.0 194:116.0 195:51.0 196:57.0 197:76.0 199:53.0 203:114.0 204:10246.0 205:2139.0 206:990.0 207:267.0 208:215.0 209:272.0 211:77.0 212:32.0 215:60.0 217:2347.0 218:573.0 219:261.0 220:25.0 222:119.0 224:11.0 227:117.0 229:80.0 230:98.0 231:56.0 232:155.0 233:196.0 234:30.0 237:54.0 240:77.0 241:39.0 242:20.0 243:592.0 244:179.0 245:245.0 246:115.0 247:60.0 248:25.0 249:41.0 251:133.0 253:15.0 254:96.0 255:12.0 256:35.0 257:199.0 258:37.0 259:148.0 260:6.0 261:14.0 263:51.0 265:29.0 266:10.0 267:26.0 269:21.0 270:65.0 271:369.0 272:65.0 273:60.0 275:19.0 279:6.0 280:3.0 281:362.0 283:113.0 285:227.0 286:72.0 287:23.0 290:20.0 291:107.0 292:107.0 293:31.0 301:15.0 303:63.0 304:39.0 305:220.0 306:101.0 307:67.0 314:23.0 315:29.0 317:72.0 318:16.0 319:64.0 320:55.0 323:44.0 324:11.0 325:119.0 326:9.0 327:44.0 328:24.0 329:19.0 331:53.0 333:75.0 334:5.0 335:9.0 336:24.0 338:1.0 339:20.0 341:213.0 342:117.0 345:43.0 346:20.0 347:51.0 351:1.0 355:76.0 356:5.0 357:48.0 359:39.0 360:25.0 361:1224.0 362:513.0 363:244.0 368:3.0 373:1.0 375:134.0 376:48.0 385:98.0 387:6.0 388:33.0 403:11.0 407:36.0 409:27.0 416:40.0 418:1.0 422:10.0 425:24.0 429:39.0 431:59.0 433:25.0 451:46.0 461:27.0 462:5.0 475:36.0 476:8.0 477:7.0 491:25.0 HMDB0000740 C07064 11333 JCQLYHFGKNRPGE-FCVZTGTOSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)O Lactose 935640 191 4771 86:21.0 101:156.0 103:696.0 104:4.0 112:36.0 113:18.0 117:389.0 120:17.0 127:171.0 129:837.0 130:24.0 131:125.0 133:236.0 134:94.0 136:11.0 139:3.0 142:30.0 143:176.0 145:62.0 147:1082.0 149:89.0 155:83.0 156:15.0 157:174.0 161:41.0 163:79.0 164:25.0 165:133.0 169:298.0 170:49.0 175:41.0 177:87.0 178:2.0 179:60.0 187:10.0 189:327.0 190:4.0 191:1441.0 192:295.0 193:304.0 194:86.0 197:56.0 201:17.0 204:3376.0 205:765.0 206:359.0 207:483.0 208:167.0 210:80.0 211:73.0 215:43.0 217:1078.0 218:309.0 219:104.0 222:46.0 223:43.0 227:43.0 228:5.0 229:58.0 230:2.0 231:106.0 232:72.0 234:20.0 235:4.0 237:2.0 242:11.0 243:301.0 244:66.0 245:38.0 246:51.0 249:19.0 250:10.0 251:8.0 252:4.0 255:6.0 257:22.0 259:50.0 260:26.0 261:12.0 263:11.0 266:25.0 267:95.0 268:20.0 271:141.0 272:45.0 273:41.0 275:14.0 276:19.0 277:5.0 279:20.0 280:19.0 281:132.0 282:16.0 285:22.0 289:2.0 290:5.0 291:35.0 292:1.0 296:10.0 300:7.0 303:8.0 305:102.0 306:37.0 318:29.0 319:64.0 320:30.0 322:30.0 325:9.0 329:19.0 331:56.0 338:28.0 340:18.0 341:85.0 342:7.0 343:10.0 346:28.0 349:24.0 351:4.0 353:7.0 354:19.0 356:30.0 359:11.0 360:11.0 361:472.0 362:125.0 363:99.0 364:38.0 368:38.0 369:20.0 370:24.0 380:3.0 383:3.0 384:9.0 387:9.0 391:4.0 396:29.0 399:17.0 400:36.0 403:28.0 406:16.0 410:23.0 411:3.0 415:20.0 421:26.0 424:15.0 427:1.0 431:14.0 453:2.0 454:4.0 456:8.0 457:9.0 460:47.0 462:1.0 463:11.0 465:3.0 479:1.0 480:17.0 487:8.0 488:14.0 489:34.0 490:13.0 491:20.0 497:11.0 C00243 440995 GUBGYTABKSRVRQ-QKKXKWKRSA-N C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O Lactobionic acid 972139 204 102121 85:5490.0 86:1801.0 87:6474.0 88:3540.0 89:15202.0 90:1571.0 91:1284.0 92:511.0 93:702.0 94:722.0 95:1950.0 96:1508.0 97:10499.0 98:1241.0 99:5119.0 100:1010.0 101:19111.0 102:23065.0 103:112675.0 104:11611.0 105:6191.0 106:675.0 107:2573.0 108:544.0 109:4156.0 110:361.0 111:4545.0 112:835.0 113:6220.0 114:1334.0 115:6537.0 116:8315.0 117:80736.0 118:8287.0 119:7214.0 120:715.0 121:701.0 122:242.0 123:588.0 124:295.0 125:1475.0 126:487.0 127:4027.0 128:1216.0 129:105154.0 130:22114.0 131:25235.0 132:4538.0 133:41794.0 134:5895.0 135:4445.0 136:581.0 137:623.0 138:280.0 139:1709.0 140:847.0 141:4632.0 142:2952.0 143:36588.0 144:4743.0 145:6560.0 146:1292.0 147:306199.0 148:48386.0 149:33244.0 150:3607.0 151:2340.0 152:511.0 153:5242.0 154:1313.0 155:13828.0 156:2756.0 157:16906.0 158:2323.0 159:3216.0 160:737.0 161:3315.0 162:841.0 163:5338.0 164:1027.0 165:679.0 166:264.0 167:1269.0 168:578.0 169:48926.0 170:8344.0 171:6150.0 172:975.0 173:3931.0 174:1031.0 175:3652.0 176:848.0 177:3966.0 178:927.0 179:737.0 180:308.0 181:864.0 182:521.0 183:2524.0 184:465.0 185:1256.0 186:466.0 187:1401.0 188:550.0 189:31293.0 190:9511.0 191:49473.0 192:10104.0 193:5063.0 194:836.0 195:950.0 196:493.0 197:4572.0 198:860.0 199:1843.0 200:510.0 201:2263.0 202:963.0 203:8829.0 204:266421.0 205:84365.0 206:30415.0 207:11132.0 208:2031.0 209:1030.0 210:225.0 211:507.0 212:270.0 213:596.0 214:329.0 215:4277.0 216:1535.0 217:123488.0 218:32613.0 219:21226.0 220:5089.0 221:15920.0 222:3399.0 223:2306.0 224:636.0 225:513.0 226:323.0 227:2690.0 228:1000.0 229:7386.0 230:4535.0 231:10948.0 232:2946.0 233:8961.0 234:1934.0 235:1151.0 236:310.0 237:227.0 238:213.0 239:464.0 240:311.0 241:3048.0 242:1145.0 243:21763.0 244:6651.0 245:9230.0 246:2657.0 247:2803.0 248:739.0 249:468.0 250:221.0 251:147.0 252:151.0 254:212.0 255:986.0 256:538.0 257:2902.0 258:1155.0 259:4195.0 260:1343.0 261:872.0 262:336.0 263:825.0 264:371.0 265:1460.0 266:627.0 267:522.0 268:252.0 269:4853.0 270:1937.0 271:15206.0 272:4982.0 273:2872.0 274:923.0 275:624.0 276:404.0 277:4033.0 278:2059.0 279:2730.0 280:1131.0 281:413.0 282:143.0 283:327.0 284:281.0 285:652.0 286:301.0 287:1087.0 288:383.0 289:920.0 290:414.0 291:5958.0 292:65236.0 293:26378.0 294:11951.0 295:3086.0 296:866.0 297:298.0 298:243.0 299:171.0 300:133.0 301:405.0 302:161.0 303:743.0 304:1170.0 305:11824.0 306:5706.0 307:2756.0 308:784.0 309:457.0 310:207.0 311:141.0 312:106.0 313:322.0 314:183.0 315:1884.0 316:1195.0 317:3343.0 318:2942.0 319:17076.0 320:8505.0 321:4190.0 322:1162.0 323:430.0 324:238.0 325:122.0 326:168.0 327:18.0 328:122.0 329:138.0 330:522.0 331:9025.0 332:6033.0 333:5247.0 334:2660.0 335:1167.0 336:416.0 337:501.0 338:232.0 339:214.0 340:136.0 341:139.0 342:136.0 343:651.0 344:478.0 345:1558.0 346:1047.0 347:866.0 348:494.0 349:297.0 350:54.0 351:217.0 352:157.0 353:218.0 354:44.0 356:113.0 357:254.0 358:1663.0 359:29675.0 360:19060.0 361:50274.0 362:26767.0 363:11436.0 364:3394.0 365:868.0 366:323.0 367:138.0 368:54.0 369:150.0 370:82.0 371:8.0 372:103.0 373:284.0 374:139.0 375:221.0 376:140.0 377:247.0 378:292.0 379:553.0 380:407.0 381:226.0 382:170.0 383:100.0 384:131.0 385:241.0 386:158.0 387:144.0 388:194.0 389:504.0 390:261.0 391:334.0 392:298.0 393:472.0 394:495.0 395:270.0 396:147.0 397:154.0 398:130.0 399:145.0 400:89.0 401:159.0 402:158.0 403:88.0 404:198.0 405:997.0 406:1026.0 407:864.0 408:559.0 409:637.0 410:410.0 411:241.0 412:161.0 413:147.0 414:112.0 416:128.0 417:121.0 418:130.0 419:260.0 420:179.0 421:461.0 422:410.0 423:975.0 424:740.0 425:408.0 426:274.0 427:313.0 428:205.0 429:170.0 430:89.0 431:155.0 432:751.0 433:4061.0 434:3490.0 435:2781.0 436:1777.0 437:807.0 438:384.0 439:142.0 440:69.0 441:37.0 443:79.0 445:111.0 446:107.0 447:430.0 448:1139.0 449:5611.0 450:4940.0 451:3618.0 452:2088.0 453:970.0 454:440.0 455:200.0 456:43.0 458:105.0 460:70.0 461:101.0 462:103.0 463:150.0 464:120.0 465:96.0 466:86.0 467:311.0 468:265.0 469:158.0 470:112.0 471:71.0 472:27.0 473:93.0 474:118.0 475:105.0 476:170.0 477:49.0 478:116.0 479:153.0 480:171.0 481:77.0 482:62.0 483:124.0 484:84.0 485:101.0 486:63.0 487:134.0 488:142.0 489:118.0 490:83.0 491:134.0 492:125.0 493:113.0 494:173.0 495:299.0 496:210.0 497:193.0 498:161.0 499:161.0 500:143.0 C04247 7314 JYTUSYBCFIZPBE-AMTLMPIISA-N C1=CC=C(C(=C1)C=O)O Lactic acid 219848 191 46123 86:16619.0 87:146789.0 88:203478.0 89:44021.0 90:4589.0 91:5399.0 92:2326.0 93:2115.0 94:10118.0 95:3417.0 96:954.0 97:589.0 99:12540.0 100:2928.0 101:119286.0 102:104206.0 103:90957.0 104:16144.0 105:36142.0 106:5020.0 107:5840.0 108:885.0 109:791.0 110:2194.0 113:11122.0 114:2567.0 115:74843.0 116:33695.0 117:2428105.0 118:268597.0 119:128879.0 120:10300.0 121:3135.0 122:950.0 123:1352.0 124:1118.0 125:1588.0 128:1142.0 129:49175.0 130:15401.0 131:159474.0 132:29340.0 133:353340.0 134:56222.0 135:30047.0 136:3253.0 137:1406.0 138:630.0 139:477.0 140:399.0 142:473.0 143:2299.0 144:1095.0 145:3956.0 146:2522.0 147:3026035.0 148:488814.0 149:270566.0 150:28934.0 151:10422.0 152:1859.0 153:1021.0 154:840.0 155:910.0 156:841.0 157:1313.0 158:4557.0 159:2898.0 160:1302.0 161:2379.0 162:1236.0 163:2966.0 164:1544.0 165:1438.0 166:1846.0 167:1348.0 168:1127.0 169:902.0 170:1137.0 171:689.0 172:951.0 173:1093.0 175:20722.0 176:4388.0 177:2406.0 178:804.0 179:708.0 180:559.0 181:418.0 182:276.0 183:256.0 184:1871.0 185:490.0 186:361.0 187:430.0 188:254.0 190:306709.0 191:497472.0 192:112449.0 193:42542.0 194:6240.0 195:1556.0 196:556.0 197:353.0 198:329.0 199:1851.0 200:552.0 201:753.0 202:667.0 203:17991.0 204:3949.0 205:2234.0 206:972.0 207:536.0 208:748.0 209:776.0 210:765.0 211:798.0 212:754.0 213:529.0 214:369.0 215:376.0 216:282.0 217:2223.0 218:1134.0 219:120411.0 220:23540.0 221:9827.0 222:1357.0 223:234.0 224:118.0 225:100.0 226:113.0 227:140.0 228:117.0 229:127.0 230:135.0 231:57.0 232:162.0 233:599.0 235:139.0 236:33.0 237:136.0 238:148.0 239:110.0 240:143.0 241:151.0 242:157.0 243:123.0 244:89.0 245:79.0 246:103.0 247:78.0 248:103.0 250:75.0 251:50.0 252:66.0 253:98.0 254:42.0 255:57.0 256:108.0 257:81.0 258:89.0 259:87.0 260:87.0 261:82.0 262:82.0 263:66.0 264:49.0 265:34.0 266:72.0 267:71.0 268:89.0 269:76.0 271:76.0 272:113.0 273:47.0 274:75.0 275:98.0 276:93.0 277:81.0 278:60.0 279:60.0 280:88.0 281:96.0 282:70.0 283:92.0 284:49.0 285:88.0 286:99.0 287:101.0 288:94.0 289:58.0 290:79.0 291:106.0 292:106.0 293:111.0 294:87.0 295:100.0 296:118.0 297:101.0 298:115.0 299:96.0 300:103.0 301:106.0 302:97.0 303:83.0 304:100.0 305:102.0 306:111.0 307:127.0 308:121.0 309:102.0 310:111.0 311:87.0 312:94.0 313:97.0 314:101.0 315:83.0 316:105.0 317:100.0 318:98.0 319:73.0 320:93.0 321:85.0 322:80.0 323:68.0 324:82.0 325:61.0 326:68.0 327:73.0 328:79.0 329:95.0 330:111.0 331:103.0 332:49.0 333:70.0 334:80.0 335:98.0 336:97.0 337:111.0 338:103.0 339:87.0 340:86.0 341:105.0 342:103.0 343:96.0 344:70.0 345:89.0 346:106.0 347:85.0 348:123.0 349:75.0 350:101.0 351:113.0 352:115.0 353:108.0 354:78.0 355:104.0 356:35.0 357:91.0 358:76.0 359:78.0 360:100.0 361:72.0 362:87.0 363:101.0 364:100.0 365:101.0 366:99.0 367:83.0 368:75.0 369:100.0 370:101.0 371:108.0 372:64.0 373:92.0 374:100.0 375:101.0 376:101.0 377:103.0 378:83.0 379:64.0 380:91.0 381:110.0 382:121.0 383:118.0 384:75.0 385:110.0 386:103.0 387:100.0 388:106.0 389:97.0 390:89.0 391:107.0 392:98.0 393:103.0 394:99.0 395:101.0 396:100.0 397:93.0 398:103.0 399:99.0 400:111.0 401:99.0 402:102.0 403:60.0 404:84.0 405:99.0 406:106.0 407:108.0 408:100.0 409:100.0 410:102.0 411:95.0 412:70.0 413:95.0 414:100.0 415:101.0 416:107.0 417:95.0 418:86.0 419:75.0 420:76.0 421:88.0 422:93.0 423:85.0 424:62.0 425:83.0 426:86.0 427:77.0 428:102.0 429:96.0 430:99.0 431:95.0 432:81.0 433:77.0 434:97.0 435:97.0 436:96.0 437:96.0 438:87.0 439:99.0 440:103.0 441:117.0 442:85.0 443:92.0 444:85.0 445:91.0 446:104.0 447:85.0 448:97.0 449:86.0 450:86.0 451:81.0 452:97.0 453:91.0 454:92.0 455:100.0 456:85.0 457:103.0 458:98.0 459:69.0 460:99.0 461:96.0 462:91.0 463:68.0 464:83.0 465:94.0 466:93.0 467:99.0 468:61.0 469:55.0 470:71.0 471:107.0 472:97.0 473:76.0 474:93.0 475:87.0 476:88.0 477:82.0 478:74.0 479:59.0 480:117.0 481:120.0 482:88.0 483:87.0 484:93.0 485:73.0 486:87.0 487:70.0 488:63.0 489:90.0 490:80.0 491:81.0 492:81.0 493:71.0 494:100.0 495:85.0 496:87.0 497:94.0 498:72.0 499:81.0 500:92.0 HMDB0144295 C01432 612 JVTAAEKCZFNVCJ-UHFFFAOYSA-N CC(C(=O)O)O Isothreonic acid 489385 292 1679 85:304.0 86:391.0 88:631.0 89:4158.0 90:414.0 91:179.0 92:233.0 93:215.0 94:45.0 96:145.0 97:116.0 98:15.0 99:816.0 100:110.0 101:2762.0 102:21122.0 103:20966.0 104:2634.0 105:1408.0 106:64.0 107:560.0 108:290.0 109:71.0 110:395.0 111:105.0 113:1032.0 114:253.0 115:1508.0 116:877.0 117:33848.0 118:3267.0 119:2907.0 120:140.0 121:96.0 122:8.0 124:18.0 125:13.0 127:531.0 128:50.0 129:6995.0 130:17816.0 131:9728.0 132:2127.0 133:13693.0 134:2261.0 135:1252.0 136:37.0 137:70.0 141:279.0 143:5323.0 144:512.0 145:511.0 146:508.0 147:89541.0 148:14484.0 149:8621.0 150:1069.0 151:554.0 152:43.0 153:93.0 154:4.0 155:7.0 157:903.0 159:246.0 161:501.0 162:71.0 163:1006.0 164:236.0 165:241.0 166:13.0 167:3.0 168:40.0 169:26.0 170:89.0 172:176.0 173:230.0 175:799.0 176:118.0 177:3522.0 178:628.0 179:286.0 180:26.0 181:74.0 185:128.0 186:51.0 187:91.0 188:52.0 189:4147.0 190:923.0 191:1643.0 192:325.0 193:329.0 194:77.0 195:56.0 199:88.0 200:80.0 201:125.0 202:1.0 203:1318.0 204:2518.0 205:17229.0 206:3365.0 207:2844.0 208:477.0 209:217.0 210:57.0 211:49.0 212:26.0 213:1.0 215:166.0 216:68.0 217:14540.0 218:2990.0 219:1780.0 220:18784.0 221:7856.0 222:2654.0 223:859.0 224:149.0 225:56.0 226:73.0 229:1.0 230:18.0 231:282.0 232:47.0 233:93.0 234:31.0 235:42.0 237:190.0 238:29.0 239:10.0 243:2.0 244:29.0 245:1906.0 246:476.0 247:394.0 248:48.0 249:40.0 251:6.0 252:11.0 253:11.0 255:6.0 257:1.0 262:17.0 263:57.0 265:42.0 267:123.0 268:27.0 270:12.0 276:37.0 277:610.0 278:168.0 279:84.0 281:28.0 283:114.0 290:42.0 291:2248.0 292:22023.0 293:6532.0 294:3129.0 295:766.0 296:201.0 297:48.0 300:12.0 305:306.0 306:53.0 307:114.0 309:3.0 312:27.0 313:2.0 319:1701.0 320:478.0 321:327.0 322:69.0 323:68.0 325:132.0 328:1.0 334:26.0 339:20.0 341:97.0 342:22.0 343:12.0 347:2.0 349:1.0 351:1.0 354:22.0 355:72.0 356:1.0 361:7.0 364:30.0 370:1.0 371:73.0 372:66.0 373:46.0 379:358.0 380:187.0 381:71.0 382:9.0 390:2.0 400:4.0 408:17.0 409:469.0 410:241.0 411:68.0 412:15.0 418:19.0 419:1.0 427:17.0 431:24.0 448:47.0 450:22.0 467:17.0 468:1.0 472:23.0 475:13.0 480:2.0 492:6.0 HMDB00943 C00639 151152 JPIJQSOTBSSVTP-GBXIJSLDSA-N C1C[C@H](NC1)C(=O)O Isoleucine 359251 158 15 85:1549.0 86:3001.0 87:645.0 88:285.0 89:271.0 90:580.0 91:64.0 92:52.0 95:58.0 96:323.0 97:189.0 98:829.0 99:977.0 100:9875.0 101:1414.0 102:3456.0 103:1535.0 104:311.0 105:134.0 111:127.0 112:440.0 113:373.0 114:1505.0 115:765.0 116:651.0 118:274.0 119:292.0 121:53.0 123:27.0 126:183.0 128:1693.0 129:920.0 130:964.0 131:1559.0 132:2068.0 133:2024.0 135:106.0 142:989.0 143:511.0 144:398.0 145:30.0 146:574.0 147:8578.0 148:1508.0 149:662.0 156:373.0 157:197.0 158:52381.0 159:6934.0 160:2388.0 161:185.0 163:238.0 164:66.0 170:687.0 172:61.0 173:85.0 176:60.0 177:63.0 203:328.0 216:73.0 218:7253.0 219:1298.0 220:481.0 221:49.0 230:56.0 232:1531.0 233:402.0 234:118.0 236:15.0 241:39.0 246:59.0 260:235.0 261:90.0 262:28.0 280:11.0 304:35.0 313:31.0 333:17.0 341:27.0 382:28.0 396:22.0 398:26.0 405:17.0 421:16.0 458:22.0 468:21.0 HMDB00172 LMFA01100047 C00407 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N Isohexonic acid 698302 333 100866 85:4516.0 86:1527.0 87:7244.0 88:3762.0 89:20346.0 90:1668.0 91:1161.0 92:385.0 93:296.0 94:327.0 95:832.0 96:443.0 97:3951.0 98:678.0 99:5414.0 100:1202.0 101:19281.0 102:19463.0 103:145699.0 104:14299.0 105:7979.0 106:535.0 107:1368.0 108:238.0 109:357.0 110:174.0 111:2060.0 112:443.0 113:4047.0 114:728.0 115:6155.0 116:5400.0 117:71550.0 118:7479.0 119:7784.0 120:708.0 121:457.0 122:71.0 123:259.0 124:139.0 125:757.0 126:430.0 127:2683.0 128:684.0 129:52214.0 130:14079.0 131:28017.0 132:4539.0 133:52707.0 134:6969.0 135:4442.0 136:377.0 137:346.0 138:125.0 139:271.0 140:260.0 141:1695.0 142:1224.0 143:32451.0 144:3975.0 145:3735.0 146:863.0 147:302515.0 148:46818.0 149:31672.0 150:3062.0 151:1525.0 152:206.0 153:1863.0 154:434.0 155:1006.0 156:587.0 157:22594.0 158:2634.0 159:2454.0 160:362.0 161:1900.0 162:418.0 163:2712.0 164:457.0 165:327.0 166:113.0 167:150.0 168:119.0 169:5145.0 170:908.0 171:5586.0 172:759.0 173:1532.0 174:375.0 175:4617.0 176:853.0 177:2120.0 178:399.0 179:310.0 180:151.0 181:215.0 182:136.0 183:338.0 184:206.0 185:555.0 186:204.0 187:564.0 188:221.0 189:35656.0 190:9154.0 191:17814.0 192:2971.0 193:1738.0 194:299.0 195:122.0 196:119.0 197:2601.0 198:397.0 199:356.0 200:149.0 201:1292.0 202:588.0 203:2636.0 204:27189.0 205:62463.0 206:13493.0 207:10555.0 208:1621.0 209:782.0 210:195.0 211:140.0 212:65.0 213:254.0 214:217.0 215:1288.0 216:592.0 217:77350.0 218:16976.0 219:13477.0 220:4181.0 221:13929.0 222:3071.0 223:1629.0 224:365.0 225:243.0 226:108.0 227:822.0 228:251.0 229:7050.0 230:1931.0 231:3220.0 232:1037.0 233:636.0 234:181.0 235:218.0 236:180.0 237:145.0 238:181.0 239:101.0 240:134.0 241:960.0 242:356.0 243:1933.0 244:806.0 245:4473.0 246:1083.0 247:1020.0 248:298.0 249:246.0 250:109.0 251:176.0 252:70.0 253:133.0 254:104.0 255:170.0 256:85.0 257:713.0 258:232.0 259:933.0 260:282.0 261:281.0 262:104.0 263:504.0 264:254.0 265:917.0 266:344.0 267:231.0 268:76.0 269:1304.0 270:386.0 271:745.0 272:244.0 273:317.0 274:40.0 275:82.0 276:175.0 277:10637.0 278:3741.0 279:1964.0 280:526.0 281:221.0 282:24.0 283:81.0 284:43.0 285:116.0 286:61.0 287:165.0 288:117.0 289:226.0 290:171.0 291:5313.0 292:43850.0 293:14631.0 294:6640.0 295:1458.0 296:362.0 297:73.0 298:23.0 299:75.0 300:36.0 301:151.0 303:355.0 304:839.0 305:27544.0 306:10022.0 307:9312.0 308:2495.0 309:988.0 310:155.0 311:87.0 312:57.0 313:39.0 314:89.0 315:995.0 316:460.0 317:797.0 318:1072.0 319:27789.0 320:9253.0 321:5902.0 322:1471.0 323:485.0 324:120.0 325:103.0 326:61.0 329:65.0 330:181.0 331:2892.0 332:2166.0 333:39868.0 334:14092.0 335:6491.0 336:1490.0 337:282.0 338:139.0 339:62.0 340:62.0 342:56.0 343:613.0 344:347.0 345:2653.0 346:879.0 347:640.0 348:245.0 349:67.0 351:178.0 352:75.0 354:78.0 355:44.0 356:39.0 357:78.0 358:367.0 359:7197.0 360:2732.0 361:1246.0 362:338.0 363:114.0 365:25.0 366:98.0 367:193.0 368:110.0 370:46.0 375:39.0 378:108.0 379:689.0 380:436.0 381:115.0 382:91.0 384:67.0 389:335.0 390:277.0 391:173.0 392:194.0 393:732.0 394:692.0 395:415.0 396:167.0 397:115.0 398:24.0 399:64.0 403:61.0 404:106.0 405:873.0 406:875.0 407:860.0 408:384.0 409:233.0 410:52.0 411:83.0 412:39.0 413:39.0 415:42.0 417:42.0 419:109.0 421:206.0 422:364.0 423:2672.0 424:1437.0 425:733.0 426:231.0 432:442.0 433:4846.0 434:2906.0 435:3989.0 436:1877.0 437:861.0 438:314.0 439:130.0 441:28.0 442:33.0 443:20.0 447:126.0 448:176.0 449:183.0 450:81.0 451:44.0 452:68.0 457:45.0 458:35.0 459:46.0 462:39.0 463:34.0 465:38.0 466:39.0 467:102.0 468:43.0 469:76.0 471:26.0 473:60.0 474:50.0 478:39.0 481:30.0 482:49.0 483:20.0 484:33.0 485:44.0 486:31.0 491:37.0 493:103.0 494:135.0 495:114.0 496:71.0 497:41.0 498:44.0 604 RGHNJXZEOKUKBD-UHFFFAOYSA-N C(C(C(C(C(C(=O)O)O)O)O)O)O Inositol-4-monophosphate 845976 315 4759 100:40.0 104:35.0 107:57.0 113:34.0 117:5.0 128:7.0 129:318.0 133:192.0 137:66.0 142:185.0 143:288.0 144:3.0 147:3716.0 148:705.0 150:3.0 151:84.0 153:82.0 155:66.0 156:40.0 158:31.0 159:5.0 163:11.0 164:91.0 166:55.0 167:35.0 168:65.0 169:49.0 173:33.0 177:50.0 178:26.0 180:12.0 181:79.0 182:9.0 183:29.0 189:11.0 190:133.0 191:543.0 192:52.0 194:70.0 195:10.0 196:25.0 201:25.0 207:133.0 209:68.0 211:490.0 212:79.0 213:19.0 214:48.0 215:71.0 216:35.0 217:1170.0 218:327.0 221:126.0 222:38.0 224:15.0 225:180.0 226:7.0 227:127.0 228:39.0 229:66.0 230:193.0 231:29.0 236:58.0 237:49.0 239:45.0 240:38.0 241:5.0 243:323.0 244:15.0 245:84.0 246:139.0 253:20.0 254:6.0 255:162.0 256:81.0 258:39.0 261:24.0 264:18.0 265:118.0 266:36.0 268:3.0 269:26.0 270:53.0 272:9.0 273:1.0 274:6.0 277:7.0 278:7.0 281:72.0 282:31.0 283:37.0 285:79.0 286:47.0 287:27.0 288:15.0 289:13.0 291:49.0 292:24.0 293:18.0 294:13.0 295:23.0 297:52.0 298:63.0 299:2637.0 300:834.0 301:353.0 302:86.0 303:23.0 304:53.0 305:215.0 306:40.0 307:48.0 308:38.0 309:6.0 313:82.0 314:62.0 315:2011.0 316:590.0 317:361.0 318:2102.0 319:684.0 320:271.0 321:104.0 322:25.0 324:14.0 325:15.0 329:11.0 330:26.0 331:31.0 332:15.0 333:13.0 334:23.0 340:5.0 341:30.0 342:50.0 343:182.0 344:98.0 345:138.0 346:41.0 347:34.0 348:24.0 349:19.0 352:23.0 354:6.0 355:70.0 356:46.0 357:79.0 358:31.0 359:31.0 360:38.0 367:12.0 368:6.0 369:54.0 370:10.0 371:3.0 372:18.0 373:114.0 374:72.0 375:71.0 383:10.0 385:24.0 386:86.0 387:796.0 388:329.0 389:501.0 390:208.0 391:142.0 392:43.0 393:5.0 394:12.0 398:15.0 401:15.0 406:6.0 407:10.0 409:6.0 416:42.0 417:33.0 418:59.0 419:49.0 420:27.0 424:24.0 426:3.0 429:69.0 430:44.0 431:34.0 432:116.0 433:163.0 434:65.0 435:66.0 436:17.0 440:22.0 441:25.0 442:9.0 443:30.0 445:9.0 446:34.0 448:35.0 450:37.0 451:27.0 453:12.0 454:21.0 455:31.0 456:23.0 457:22.0 459:13.0 460:20.0 462:23.0 465:6.0 466:7.0 467:13.0 468:14.0 470:109.0 471:68.0 472:53.0 475:15.0 476:7.0 480:24.0 483:3.0 486:6.0 489:10.0 492:13.0 493:7.0 494:14.0 500:7.0 HMDB0001313 C03546 440043 INAPMGSXUVUWAF-GFWFORPUSA-N C1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O Inosine-5'-monophosphate 1018687 169 68093 85:10383.0 86:6364.0 87:5135.0 88:1333.0 89:6271.0 90:1111.0 91:1906.0 92:942.0 93:945.0 94:1538.0 95:6395.0 96:1562.0 97:12063.0 98:4874.0 99:11310.0 100:9587.0 101:19978.0 102:4968.0 103:12589.0 104:2216.0 105:4390.0 106:1739.0 107:2589.0 108:947.0 109:2921.0 110:6302.0 111:13617.0 112:4662.0 113:16788.0 114:3759.0 115:17631.0 116:12035.0 117:9938.0 118:2232.0 119:6302.0 120:2664.0 121:4316.0 122:955.0 123:3194.0 124:2288.0 125:8605.0 126:3957.0 127:10550.0 128:2051.0 129:51843.0 130:7174.0 131:17172.0 132:3501.0 133:54410.0 134:9786.0 135:15354.0 136:2134.0 137:6346.0 138:5649.0 139:6168.0 140:19912.0 141:15154.0 142:14711.0 143:22143.0 144:5424.0 145:4690.0 146:2105.0 147:108384.0 148:19709.0 149:17347.0 150:3864.0 151:7259.0 152:1718.0 153:9347.0 154:2124.0 155:3560.0 157:4114.0 158:3241.0 159:1160.0 160:1385.0 161:1133.0 162:396.0 163:2848.0 164:2694.0 165:5239.0 166:7544.0 167:8822.0 168:5535.0 169:279076.0 170:42641.0 171:30354.0 172:4979.0 173:2390.0 174:11634.0 175:3599.0 176:1688.0 177:3825.0 178:2035.0 179:18531.0 180:4885.0 181:11328.0 182:2713.0 183:5306.0 184:5285.0 185:3542.0 186:3306.0 187:819.0 188:1301.0 189:2558.0 190:903.0 191:5266.0 192:2320.0 193:44493.0 194:33851.0 195:13999.0 196:2886.0 197:3516.0 198:1191.0 199:859.0 200:539.0 201:883.0 202:742.0 203:521.0 204:2191.0 205:3394.0 206:3993.0 207:17738.0 208:11879.0 209:25788.0 210:20065.0 211:59012.0 212:10417.0 213:6323.0 214:1035.0 215:15763.0 216:4121.0 217:16838.0 218:4251.0 219:3008.0 220:985.0 222:1961.0 223:1117.0 224:946.0 225:13209.0 226:2775.0 227:15888.0 228:3071.0 229:3253.0 230:84561.0 231:20111.0 232:8386.0 233:2288.0 234:1289.0 235:1773.0 236:1682.0 237:5161.0 238:4476.0 239:1428.0 240:1380.0 241:2180.0 242:348.0 243:45016.0 244:11015.0 245:6037.0 246:1450.0 247:1464.0 248:1272.0 249:925.0 250:1211.0 251:1038.0 252:554.0 253:3015.0 254:1102.0 255:897.0 256:513.0 257:4754.0 258:56383.0 259:17163.0 260:7017.0 261:1561.0 262:714.0 263:1034.0 264:709.0 265:4312.0 266:4873.0 267:2234.0 268:744.0 269:1628.0 270:610.0 271:719.0 272:375.0 274:440.0 275:240.0 276:306.0 277:503.0 278:240.0 279:3218.0 280:5029.0 281:18295.0 282:16081.0 283:7607.0 284:2765.0 285:5260.0 286:1142.0 287:1668.0 288:1290.0 289:793.0 290:205.0 291:509.0 292:586.0 293:732.0 294:510.0 295:199.0 296:171.0 297:839.0 298:1965.0 299:59798.0 300:17480.0 301:10032.0 302:2335.0 303:678.0 304:803.0 305:728.0 306:363.0 307:4879.0 308:5280.0 309:2298.0 310:1721.0 311:1037.0 312:228.0 313:1876.0 314:3824.0 315:159309.0 316:42828.0 317:22620.0 318:4479.0 319:1395.0 320:419.0 321:1046.0 322:1937.0 323:4122.0 324:3209.0 325:766.0 326:156.0 327:274.0 328:1965.0 329:711.0 330:252.0 332:66.0 333:8.0 334:295.0 335:1639.0 336:1679.0 337:944.0 338:2892.0 339:4772.0 340:2716.0 341:1415.0 342:483.0 343:821.0 344:140.0 345:212.0 346:8.0 347:335.0 348:573.0 349:584.0 350:307.0 351:240.0 353:177.0 354:136.0 357:337.0 358:15.0 359:351.0 360:99.0 362:117.0 363:590.0 364:536.0 365:361.0 366:264.0 367:339.0 368:327.0 369:1993.0 370:1223.0 371:2516.0 372:791.0 373:1328.0 374:338.0 375:1057.0 376:1892.0 377:6598.0 378:5795.0 379:3645.0 380:1725.0 381:1248.0 382:11814.0 383:5424.0 384:2429.0 385:927.0 386:639.0 387:5099.0 388:2039.0 389:1541.0 390:430.0 391:270.0 392:101.0 393:444.0 394:624.0 395:989.0 396:751.0 397:446.0 402:45.0 403:75.0 409:194.0 410:1186.0 411:2289.0 412:976.0 413:479.0 414:259.0 417:69.0 418:232.0 419:170.0 420:46.0 421:161.0 422:47.0 423:371.0 424:604.0 425:539.0 432:103.0 433:224.0 434:123.0 435:203.0 436:182.0 437:43.0 438:228.0 439:15.0 440:83.0 442:24.0 443:377.0 444:191.0 445:6.0 446:71.0 448:73.0 450:119.0 451:191.0 452:214.0 453:646.0 454:659.0 455:450.0 456:164.0 457:127.0 458:158.0 459:76.0 460:55.0 462:30.0 465:135.0 466:488.0 467:789.0 468:1012.0 469:511.0 470:187.0 471:58.0 472:56.0 473:17.0 480:50.0 481:21.0 482:60.0 483:33.0 484:84.0 485:413.0 486:147.0 490:41.0 491:23.0 492:111.0 493:76.0 495:50.0 496:40.0 497:56.0 498:74.0 499:132.0 500:828.0 HMDB00175 C00130 8582 GRSZFWQUAKGDAV-KQYNXXCUSA-N CCCCCCCCCCCCCCCCCCO Inosine 897184 230 1728 85:163.0 86:64.0 97:4.0 99:41.0 101:305.0 103:1289.0 106:14.0 111:59.0 113:48.0 115:238.0 116:92.0 117:269.0 129:3413.0 130:316.0 131:520.0 134:189.0 142:6.0 143:110.0 144:7.0 145:89.0 147:473.0 153:24.0 157:39.0 163:23.0 166:12.0 169:201.0 171:4.0 174:37.0 189:2.0 193:773.0 194:49.0 195:1.0 201:420.0 202:29.0 203:3.0 204:4.0 207:213.0 209:266.0 215:14.0 216:5.0 217:1674.0 218:322.0 219:156.0 230:1148.0 231:201.0 232:66.0 237:443.0 238:38.0 243:386.0 244:46.0 245:926.0 246:111.0 247:45.0 249:5.0 257:44.0 258:89.0 259:388.0 260:88.0 265:82.0 267:41.0 280:118.0 281:542.0 282:67.0 283:36.0 299:68.0 307:66.0 309:6.0 319:11.0 323:53.0 338:6.0 348:10.0 353:7.0 386:20.0 395:3.0 409:5.0 434:14.0 448:17.0 451:12.0 462:9.0 485:10.0 498:5.0 HMDB00195 C00294 6021 UGQMRVRMYYASKQ-KQYNXXCUSA-N C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C Indole-3-lactate 764586 202 724 88:69.0 93:61.0 95:49.0 102:117.0 104:35.0 109:35.0 112:18.0 116:72.0 117:141.0 119:48.0 124:41.0 129:278.0 133:172.0 135:26.0 136:22.0 137:31.0 140:24.0 142:37.0 143:39.0 144:38.0 145:47.0 147:362.0 148:87.0 149:117.0 151:18.0 156:56.0 158:20.0 160:37.0 162:39.0 164:15.0 165:27.0 169:26.0 170:56.0 173:22.0 181:25.0 182:31.0 183:24.0 184:33.0 185:30.0 186:21.0 188:34.0 194:24.0 195:23.0 200:39.0 202:2957.0 203:478.0 204:218.0 214:31.0 217:41.0 220:30.0 242:32.0 252:20.0 260:18.0 272:22.0 300:18.0 301:20.0 303:17.0 311:13.0 325:17.0 334:14.0 341:44.0 344:30.0 345:23.0 346:24.0 349:23.0 352:18.0 355:29.0 356:19.0 360:19.0 366:22.0 367:24.0 369:21.0 371:36.0 372:18.0 373:55.0 376:30.0 377:20.0 379:34.0 405:13.0 406:41.0 407:23.0 417:17.0 421:52.0 423:19.0 425:23.0 438:24.0 445:20.0 455:24.0 462:29.0 464:16.0 466:29.0 468:32.0 472:28.0 475:25.0 491:23.0 498:23.0 HMDB00671 C02043 92904 XGILAAMKEQUXLS-UHFFFAOYSA-N C[C@H](CC(=O)O)O Hypoxanthine 619128 265 1663 85:17650.0 86:12163.0 87:3151.0 88:967.0 89:1497.0 90:1362.0 91:1011.0 92:2327.0 93:2705.0 94:2109.0 95:8249.0 96:4731.0 97:4274.0 98:10523.0 99:10631.0 100:18705.0 101:4328.0 102:2856.0 103:1825.0 104:825.0 105:732.0 106:877.0 107:1246.0 108:1010.0 109:1929.0 110:7804.0 111:16720.0 112:8157.0 113:3184.0 114:2386.0 115:2768.0 116:1782.0 117:3672.0 118:1096.0 119:3047.0 120:887.0 121:1152.0 122:1601.0 123:7675.0 124:5924.0 125:27347.0 126:4669.0 127:1631.0 128:4687.0 129:757.0 130:3064.0 131:18005.0 132:5577.0 133:6437.0 134:1529.0 135:1034.0 136:2233.0 137:1880.0 138:8120.0 139:6776.0 140:1825.0 141:1929.0 142:12534.0 143:3438.0 144:1712.0 145:493.0 146:711.0 147:19727.0 148:4999.0 149:2359.0 150:4433.0 151:2592.0 152:7155.0 153:4871.0 154:2331.0 155:1643.0 156:2287.0 157:2149.0 158:22398.0 159:5210.0 160:2267.0 161:502.0 162:394.0 163:1842.0 164:1604.0 165:5114.0 166:21893.0 167:4343.0 168:2152.0 169:1875.0 170:2814.0 171:2433.0 172:25772.0 173:12314.0 174:8155.0 175:2628.0 176:1019.0 177:4304.0 178:1275.0 179:2286.0 180:8006.0 181:23910.0 182:4922.0 183:2543.0 184:916.0 185:769.0 186:465.0 187:209.0 188:189.0 189:326.0 190:187.0 191:7629.0 192:5425.0 193:30133.0 194:5220.0 195:2554.0 196:864.0 197:3961.0 198:1176.0 199:496.0 200:988.0 201:248.0 202:221.0 204:217.0 205:1352.0 206:35628.0 207:20005.0 208:10550.0 209:2627.0 210:1084.0 211:5263.0 212:1486.0 213:820.0 214:538.0 215:156.0 216:489.0 217:174.0 218:225.0 219:297.0 220:262.0 221:828.0 222:4925.0 223:4441.0 224:3263.0 225:1129.0 226:661.0 227:351.0 228:97.0 229:195.0 230:147.0 231:207.0 232:151.0 233:193.0 234:205.0 235:2975.0 236:1563.0 237:1821.0 238:11769.0 239:5264.0 240:1756.0 241:760.0 242:212.0 243:89.0 244:140.0 247:92.0 248:185.0 249:7113.0 250:2098.0 251:1656.0 252:1217.0 253:658.0 254:322.0 255:148.0 256:80.0 257:318.0 258:415.0 259:325.0 260:58.0 261:87.0 262:19.0 263:758.0 264:1686.0 265:252895.0 266:61751.0 267:24493.0 268:4214.0 269:475.0 270:207.0 271:223.0 272:227.0 273:16.0 274:264.0 275:322.0 276:174.0 277:136.0 278:39.0 279:8482.0 280:83394.0 281:21166.0 282:8018.0 283:1374.0 284:256.0 285:53.0 286:24.0 288:20.0 292:8.0 295:2.0 296:6.0 297:44.0 298:3.0 299:123.0 302:23.0 307:16.0 309:19.0 312:47.0 313:19.0 314:10.0 315:37.0 316:36.0 318:3.0 323:6.0 326:15.0 330:75.0 331:14.0 332:11.0 334:6.0 335:10.0 337:1.0 338:11.0 341:13.0 349:23.0 350:3.0 353:2.0 357:26.0 358:20.0 361:14.0 365:12.0 366:8.0 370:30.0 374:5.0 376:44.0 377:17.0 379:9.0 396:3.0 399:1.0 406:24.0 410:1.0 417:1.0 420:111.0 421:43.0 422:7.0 428:1.0 434:1.0 436:10.0 438:6.0 440:1.0 442:12.0 447:6.0 448:10.0 451:7.0 453:4.0 457:16.0 462:11.0 466:2.0 468:29.0 486:17.0 488:2.0 492:4.0 497:1.0 HMDB00157 C00262 790 FDGQSTZJBFJUBT-UHFFFAOYSA-N C1=NC2=C(N1)C(=O)N=CN2 Hydroxycarbamate 325318 278 130396 86:3909.0 89:5546.0 91:162.0 98:928.0 100:9202.0 103:3112.0 104:804.0 105:1118.0 109:43.0 115:2742.0 116:1447.0 117:1902.0 118:782.0 119:6979.0 120:481.0 121:178.0 123:62.0 131:6529.0 133:21267.0 134:4246.0 135:2007.0 144:446.0 145:185.0 147:31804.0 152:25.0 160:14456.0 161:3001.0 162:1040.0 163:900.0 169:62.0 188:1604.0 196:22.0 205:1022.0 206:398.0 207:1225.0 208:224.0 213:39.0 215:46.0 221:679.0 222:160.0 226:28.0 231:136.0 278:19428.0 279:4792.0 280:2239.0 281:436.0 282:130.0 293:227.0 294:22.0 379:35.0 496:35.0 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](CO)O)O)O)O)O Homoserine 443878 218 2849 101:66.0 102:400.0 103:4169.0 104:311.0 105:88.0 108:5.0 113:20.0 114:56.0 115:64.0 116:6.0 117:924.0 118:50.0 125:1.0 128:3071.0 129:503.0 130:734.0 131:345.0 132:149.0 133:513.0 134:269.0 135:55.0 139:3.0 140:11.0 141:19.0 145:11.0 146:159.0 147:1347.0 148:40.0 149:294.0 157:459.0 158:17.0 159:17.0 172:20.0 177:38.0 180:8.0 184:17.0 185:46.0 191:9.0 199:4.0 200:1.0 202:287.0 204:73.0 208:3.0 216:33.0 217:9.0 218:3547.0 219:769.0 220:483.0 221:25.0 230:115.0 231:60.0 237:1.0 247:163.0 254:6.0 264:1.0 266:15.0 292:97.0 294:8.0 299:29.0 300:28.0 317:12.0 327:2.0 335:1.0 347:2.0 374:15.0 386:1.0 421:11.0 424:3.0 435:18.0 455:2.0 460:1.0 468:10.0 477:7.0 484:18.0 HMDB00719 C00263 12647 UKAUYVFTDYCKQA-VKHMYHEASA-N CCCCCCCCCCCCCCCCCCC(=O)O Hippuric acid 636836 206 33211 85:355.0 86:1401.0 87:1382.0 88:720.0 89:2667.0 90:839.0 91:697.0 92:138.0 93:313.0 94:13.0 95:8.0 96:554.0 98:22.0 99:109.0 100:758.0 101:1108.0 102:859.0 103:7141.0 104:2047.0 105:45958.0 106:3596.0 107:250.0 108:20.0 109:99.0 111:43.0 112:67.0 113:499.0 114:298.0 115:65.0 116:2644.0 117:6621.0 118:1589.0 119:549.0 120:129.0 121:365.0 126:116.0 128:248.0 129:256.0 130:294.0 131:953.0 132:464.0 133:4692.0 134:1246.0 135:945.0 136:161.0 137:81.0 138:31.0 142:195.0 143:278.0 144:98.0 146:134.0 147:7413.0 148:1408.0 149:1429.0 150:118.0 151:20.0 152:76.0 156:229.0 157:91.0 158:144.0 159:106.0 160:45.0 161:378.0 162:255.0 163:657.0 164:63.0 165:76.0 166:17.0 168:126.0 169:5.0 171:40.0 172:1099.0 173:168.0 174:868.0 175:326.0 176:133.0 177:632.0 178:184.0 179:142.0 180:41.0 182:1.0 184:83.0 185:8.0 186:183.0 187:49.0 188:106.0 189:563.0 190:2091.0 191:1771.0 192:1004.0 193:244.0 194:24.0 195:1.0 196:76.0 200:251.0 201:534.0 202:405.0 203:145.0 204:443.0 205:4029.0 206:17494.0 207:4762.0 208:1089.0 209:175.0 210:10.0 213:39.0 214:92.0 215:15.0 216:125.0 217:225.0 218:451.0 219:11.0 220:78.0 221:73.0 222:27.0 223:13.0 228:14.0 230:136.0 232:99.0 233:15.0 234:16.0 236:2116.0 237:401.0 238:76.0 241:14.0 242:94.0 243:1.0 244:156.0 245:108.0 246:66.0 247:13.0 252:3.0 254:30.0 259:31.0 261:71.0 262:39.0 263:39.0 264:26.0 265:34.0 269:59.0 272:7.0 273:4.0 274:44.0 275:240.0 276:75.0 277:133.0 280:25.0 290:2.0 291:76.0 292:57.0 296:7.0 302:31.0 304:30.0 305:9.0 308:219.0 309:42.0 315:25.0 317:16.0 321:7.0 324:11.0 326:28.0 330:31.0 331:36.0 332:60.0 333:58.0 334:23.0 335:18.0 338:7.0 344:31.0 345:29.0 347:23.0 348:8.0 362:14.0 363:13.0 364:63.0 365:323.0 366:155.0 367:54.0 368:29.0 376:8.0 381:11.0 387:1.0 391:5.0 393:13.0 399:11.0 407:17.0 412:16.0 417:13.0 425:1.0 427:20.0 433:23.0 456:34.0 466:50.0 467:47.0 468:17.0 470:16.0 477:5.0 483:28.0 495:11.0 497:4.0 HMDB00714 C01586 464 QIAFMBKCNZACKA-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)NCC(=O)O Hexose-6-phosphate 806282 387 18607 89:205.0 90:34.0 100:62.0 101:173.0 103:155.0 105:83.0 113:36.0 114:63.0 116:51.0 117:51.0 129:326.0 130:58.0 131:112.0 133:153.0 135:38.0 143:37.0 145:25.0 147:476.0 148:80.0 157:90.0 160:244.0 161:48.0 169:18.0 189:27.0 191:42.0 205:21.0 211:118.0 216:24.0 217:145.0 218:44.0 219:21.0 225:30.0 227:17.0 231:19.0 247:31.0 248:13.0 285:42.0 298:19.0 299:223.0 300:63.0 301:70.0 302:32.0 305:24.0 307:13.0 315:124.0 316:28.0 329:15.0 331:29.0 332:21.0 338:19.0 341:32.0 343:35.0 351:14.0 357:130.0 358:66.0 359:34.0 370:14.0 373:27.0 375:27.0 381:18.0 384:17.0 385:17.0 386:77.0 387:346.0 388:198.0 389:93.0 390:25.0 405:22.0 406:18.0 414:14.0 415:17.0 427:18.0 446:20.0 447:17.0 451:14.0 467:16.0 469:14.0 470:25.0 471:36.0 472:30.0 473:34.0 492:19.0 495:13.0 C02965 208 NBSCHQHZLSJFNQ-UHFFFAOYSA-N C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O Hexose 642640 319 20287 87:46.0 89:593.0 98:26.0 100:70.0 101:184.0 103:762.0 104:80.0 105:211.0 107:72.0 112:27.0 113:40.0 114:76.0 116:57.0 117:792.0 118:43.0 119:50.0 128:26.0 129:778.0 130:84.0 131:128.0 133:426.0 134:123.0 135:46.0 138:25.0 142:40.0 143:58.0 145:57.0 146:50.0 147:2095.0 148:321.0 149:125.0 155:24.0 157:368.0 158:58.0 159:41.0 160:684.0 161:118.0 162:34.0 163:56.0 164:21.0 165:33.0 173:49.0 184:32.0 186:44.0 188:49.0 189:181.0 190:56.0 191:103.0 196:25.0 200:20.0 201:48.0 202:18.0 204:158.0 205:996.0 206:178.0 207:58.0 215:24.0 216:35.0 217:349.0 218:98.0 219:53.0 220:29.0 221:30.0 223:38.0 224:22.0 229:120.0 230:36.0 231:60.0 233:17.0 234:24.0 238:21.0 244:25.0 245:33.0 247:26.0 256:14.0 262:27.0 269:22.0 274:47.0 275:20.0 287:20.0 288:24.0 289:21.0 291:22.0 292:19.0 297:28.0 305:31.0 306:23.0 307:33.0 313:31.0 318:40.0 319:572.0 320:248.0 321:103.0 322:20.0 327:20.0 330:21.0 331:18.0 335:27.0 338:19.0 344:28.0 345:33.0 348:21.0 349:20.0 351:20.0 353:17.0 354:17.0 365:23.0 381:19.0 416:21.0 433:22.0 445:19.0 482:24.0 C00738 206 WQZGKKKJIJFFOK-UHFFFAOYSA-N C(C1C(C(C(C(O1)O)O)O)O)O Hexitol 704741 217 255 85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0 C00392 453 FBPFZTCFMRRESA-UHFFFAOYSA-N C(C(C(C(C(CO)O)O)O)O)O Hexadecylglycerol 867593 205 100721 85:8744.0 86:578.0 87:1216.0 88:1214.0 89:4931.0 90:533.0 91:781.0 92:44.0 93:250.0 94:167.0 95:1193.0 96:711.0 97:3878.0 98:905.0 99:2281.0 100:306.0 101:7992.0 102:907.0 103:12467.0 104:903.0 105:1844.0 106:137.0 107:212.0 108:203.0 109:527.0 110:203.0 111:1123.0 112:450.0 113:823.0 115:2952.0 116:5985.0 117:34930.0 118:3298.0 119:2669.0 120:178.0 121:191.0 122:110.0 123:209.0 124:134.0 125:609.0 126:225.0 127:198.0 129:6387.0 130:12702.0 131:12726.0 132:2986.0 133:19640.0 134:2196.0 135:1231.0 136:122.0 137:62.0 138:70.0 139:194.0 140:115.0 141:94.0 142:57.0 143:232.0 144:97.0 145:975.0 146:227.0 147:28651.0 148:4580.0 149:3947.0 150:468.0 151:229.0 152:29.0 153:43.0 154:40.0 155:156.0 156:34.0 157:66.0 158:78.0 159:246.0 160:97.0 161:162.0 163:293.0 165:65.0 166:53.0 168:24.0 169:131.0 172:23.0 173:62.0 174:112.0 175:1798.0 176:379.0 177:1400.0 178:172.0 179:87.0 181:89.0 184:45.0 185:62.0 186:42.0 187:18.0 188:59.0 189:583.0 190:94.0 191:195.0 192:52.0 193:73.0 195:47.0 199:37.0 203:129.0 204:2333.0 205:27199.0 206:5194.0 207:2057.0 208:208.0 209:70.0 210:15.0 212:16.0 216:20.0 218:93.0 219:79.0 220:56.0 221:170.0 222:110.0 223:102.0 227:19.0 234:38.0 239:52.0 240:26.0 241:40.0 243:16.0 245:14.0 251:47.0 252:19.0 253:154.0 254:52.0 260:32.0 262:51.0 263:58.0 271:15.0 272:26.0 280:149.0 281:73.0 282:36.0 287:13.0 290:22.0 296:28.0 297:25.0 299:106.0 307:14.0 312:66.0 313:707.0 314:294.0 315:112.0 326:24.0 329:15.0 330:14.0 333:19.0 342:18.0 344:25.0 352:14.0 354:17.0 355:126.0 356:178.0 357:164.0 358:31.0 359:37.0 362:25.0 364:97.0 370:144.0 371:116.0 372:36.0 374:23.0 375:22.0 376:19.0 388:21.0 390:16.0 395:22.0 402:23.0 426:19.0 444:30.0 445:127.0 446:66.0 447:56.0 C13859 72733 OOWQBDFWEXAXPB-UHFFFAOYSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O Heptadecanoic acid 751309 117 727 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0 HMDB02259 LMFA01010017 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N C(CC(=O)O)CO Guanosine 954962 324 1966 85:1543.0 86:695.0 87:960.0 88:305.0 89:2775.0 90:249.0 91:343.0 93:203.0 94:284.0 95:499.0 96:239.0 97:2078.0 98:737.0 99:4070.0 100:2326.0 101:4073.0 102:1037.0 103:34450.0 104:3406.0 105:1568.0 106:62.0 107:214.0 109:142.0 110:455.0 111:1465.0 112:454.0 113:1897.0 114:483.0 115:8354.0 116:2447.0 117:6988.0 118:924.0 119:1155.0 120:232.0 121:117.0 122:147.0 123:259.0 124:207.0 125:458.0 126:538.0 127:917.0 128:347.0 129:8734.0 130:1540.0 131:5420.0 132:1425.0 133:6822.0 134:1511.0 135:1021.0 136:292.0 137:132.0 138:600.0 139:302.0 140:531.0 141:1713.0 142:1027.0 143:3986.0 144:981.0 145:1559.0 146:2839.0 147:27792.0 148:4607.0 149:3282.0 150:543.0 151:415.0 152:307.0 153:1353.0 154:308.0 155:706.0 156:2088.0 157:3224.0 158:2370.0 159:678.0 160:408.0 161:224.0 162:222.0 163:409.0 164:248.0 165:886.0 166:3125.0 167:575.0 168:444.0 169:7379.0 170:1166.0 171:3233.0 172:586.0 173:871.0 174:546.0 175:362.0 176:163.0 177:359.0 178:193.0 179:571.0 180:716.0 181:329.0 182:440.0 183:244.0 184:236.0 185:98.0 186:101.0 187:305.0 188:221.0 189:1982.0 190:1372.0 191:1608.0 192:622.0 193:690.0 194:431.0 195:354.0 196:284.0 197:211.0 198:374.0 199:110.0 201:253.0 202:87.0 203:387.0 204:1826.0 205:986.0 206:945.0 207:1068.0 208:1030.0 209:430.0 210:407.0 211:136.0 212:78.0 213:59.0 214:21.0 215:525.0 216:169.0 217:10591.0 218:2542.0 219:1259.0 220:489.0 221:723.0 222:590.0 223:337.0 224:301.0 225:64.0 226:49.0 227:37.0 229:697.0 230:11215.0 231:3428.0 232:1503.0 233:315.0 234:380.0 235:110.0 236:239.0 237:303.0 238:841.0 239:312.0 240:159.0 241:64.0 242:24.0 243:8321.0 244:2037.0 245:25735.0 246:5652.0 247:2341.0 248:587.0 249:142.0 250:260.0 251:664.0 252:232.0 253:273.0 254:70.0 255:8.0 257:418.0 258:440.0 259:3621.0 260:888.0 261:351.0 262:262.0 263:172.0 264:3343.0 265:841.0 266:504.0 267:197.0 268:55.0 271:152.0 272:26.0 273:28.0 274:59.0 275:26.0 276:134.0 277:167.0 278:965.0 279:784.0 280:16955.0 281:4530.0 282:1983.0 283:512.0 284:24.0 285:11.0 286:24.0 287:5.0 288:79.0 290:77.0 291:115.0 292:272.0 293:296.0 294:2118.0 295:4048.0 296:5363.0 297:1547.0 298:410.0 299:331.0 300:40.0 301:59.0 302:58.0 304:91.0 305:103.0 306:271.0 307:61.0 308:924.0 309:397.0 310:93.0 311:34.0 313:66.0 314:43.0 316:60.0 317:37.0 318:106.0 319:241.0 320:467.0 321:212.0 322:254.0 323:388.0 324:26146.0 325:7164.0 326:2744.0 327:594.0 328:158.0 329:17.0 330:26.0 331:85.0 332:68.0 333:126.0 334:50.0 335:46.0 336:207.0 337:85.0 338:114.0 339:26.0 340:20.0 341:119.0 342:70.0 344:24.0 345:32.0 346:14.0 347:28.0 348:694.0 349:228.0 350:187.0 351:97.0 352:1658.0 353:655.0 354:394.0 355:227.0 356:19.0 357:23.0 358:32.0 359:13.0 360:60.0 361:766.0 362:290.0 363:78.0 364:55.0 365:10.0 366:370.0 367:580.0 368:5554.0 369:2081.0 370:949.0 371:149.0 372:46.0 374:17.0 375:25.0 376:16.0 378:54.0 379:7.0 380:59.0 381:9.0 382:36.0 383:90.0 384:12.0 385:11.0 391:56.0 392:63.0 393:68.0 394:1375.0 395:505.0 396:369.0 397:77.0 401:83.0 404:26.0 406:34.0 407:8.0 408:140.0 409:289.0 410:2972.0 411:1154.0 412:488.0 413:73.0 414:8.0 415:113.0 422:502.0 423:234.0 424:151.0 425:540.0 426:224.0 427:53.0 429:17.0 431:28.0 434:38.0 435:16.0 436:22.0 437:15.0 438:19.0 440:5.0 446:31.0 448:84.0 450:33.0 451:15.0 455:10.0 463:43.0 464:86.0 465:64.0 468:21.0 469:2.0 475:55.0 476:12.0 480:21.0 482:144.0 483:82.0 484:38.0 485:6.0 488:23.0 490:28.0 495:9.0 496:10.0 497:6.0 HMDB00133 C00387 6802 NYHBQMYGNKIUIF-UUOKFMHZSA-N CCC(C(=O)O)N Glycolic acid 227636 177 1971 86:321.0 87:877.0 88:2215.0 89:1177.0 90:166.0 92:46.0 95:690.0 98:47.0 99:43.0 100:1.0 101:491.0 102:395.0 103:3236.0 104:445.0 105:759.0 106:5.0 107:431.0 110:197.0 113:123.0 114:1.0 115:778.0 116:235.0 117:2708.0 118:351.0 119:694.0 120:123.0 121:18.0 124:3.0 131:2476.0 132:305.0 133:6921.0 134:1259.0 135:297.0 144:1.0 146:382.0 147:57199.0 148:9255.0 149:5731.0 150:464.0 151:221.0 161:3331.0 162:563.0 163:245.0 164:13.0 174:12.0 175:25.0 176:44.0 177:9136.0 178:1499.0 179:744.0 180:12.0 184:100.0 186:21.0 189:5.0 190:199.0 205:5249.0 206:917.0 207:412.0 223:9.0 228:19.0 251:6.0 274:3.0 276:1.0 283:39.0 294:4.0 301:1.0 315:15.0 316:4.0 323:2.0 327:18.0 341:6.0 363:8.0 368:9.0 374:4.0 377:48.0 384:16.0 387:25.0 411:32.0 422:1.0 432:11.0 435:46.0 443:1.0 444:22.0 445:1.0 452:40.0 458:13.0 471:1.0 472:19.0 479:4.0 481:29.0 488:23.0 492:29.0 HMDB00115 C00160 757 AEMRFAOFKBGASW-UHFFFAOYSA-N C(C(=O)O)O Glycocyamine 511016 171 34141 85:96.0 86:63.0 87:87.0 88:98.0 89:214.0 90:47.0 91:59.0 98:116.0 99:304.0 100:1350.0 101:81.0 102:142.0 103:293.0 108:32.0 110:406.0 111:68.0 113:244.0 114:142.0 115:2023.0 116:301.0 117:175.0 119:17.0 126:75.0 127:282.0 128:123.0 129:126.0 130:567.0 131:241.0 132:104.0 134:496.0 136:20.0 139:131.0 140:18.0 141:351.0 142:61.0 143:1019.0 144:221.0 146:39.0 147:284.0 148:157.0 149:3.0 152:7.0 155:81.0 157:145.0 158:192.0 159:60.0 170:36.0 171:5616.0 172:956.0 173:491.0 174:90.0 176:7.0 182:6.0 183:34.0 184:222.0 185:1121.0 186:839.0 187:168.0 188:50.0 198:681.0 199:226.0 200:89.0 201:22.0 205:12.0 216:7.0 226:77.0 227:1.0 229:60.0 241:70.0 242:4.0 243:33.0 245:29.0 254:13.0 256:72.0 258:10.0 259:56.0 273:26.0 275:13.0 284:6.0 286:290.0 287:76.0 288:39.0 291:8.0 300:7.0 302:30.0 314:346.0 315:75.0 316:56.0 329:1315.0 330:332.0 331:93.0 332:24.0 363:1.0 365:12.0 368:9.0 371:45.0 388:23.0 423:9.0 485:4.0 491:8.0 494:29.0 HMDB00128 C00581 763 BPMFZUMJYQTVII-UHFFFAOYSA-N C(C(=O)O)N=C(N)N Glycine 368707 248 6 85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 162:205.0 163:69.0 171:65.0 172:1683.0 174:152336.0 175:28023.0 176:12302.0 177:361.0 178:255.0 187:150.0 188:2043.0 190:449.0 191:115.0 200:60.0 202:783.0 203:236.0 204:837.0 205:85.0 218:58.0 246:286.0 248:21677.0 249:5746.0 250:2638.0 251:499.0 253:40.0 254:32.0 258:17.0 263:51.0 267:29.0 268:34.0 276:4493.0 277:408.0 278:257.0 288:36.0 292:28.0 299:12.0 304:15.0 305:20.0 318:38.0 322:24.0 326:35.0 334:37.0 341:26.0 344:23.0 345:20.0 346:12.0 356:14.0 381:30.0 417:22.0 433:16.0 440:27.0 454:22.0 458:43.0 459:16.0 461:27.0 HMDB00123 C00037 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N C(C(=O)O)N Glycerol-alpha-phosphate 590747 357 1687 85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 103:9463.0 104:991.0 105:689.0 106:35.0 107:239.0 108:36.0 109:51.0 111:385.0 113:2220.0 114:284.0 115:2195.0 116:2414.0 117:2066.0 118:407.0 119:755.0 120:59.0 121:349.0 122:90.0 123:101.0 125:30.0 127:73.0 129:6764.0 130:1365.0 131:6671.0 132:512.0 133:8224.0 134:1367.0 135:2622.0 136:210.0 137:734.0 138:89.0 139:7.0 141:48.0 143:79.0 145:207.0 147:13466.0 148:1827.0 149:1914.0 150:411.0 151:828.0 152:115.0 153:225.0 154:44.0 155:238.0 156:30.0 157:42.0 158:46.0 159:125.0 160:8.0 161:19.0 162:61.0 163:637.0 164:103.0 165:326.0 166:39.0 167:230.0 168:40.0 169:94.0 170:4.0 171:62.0 175:211.0 176:90.0 177:289.0 178:57.0 179:257.0 180:82.0 181:999.0 182:194.0 183:566.0 184:207.0 189:460.0 190:52.0 191:1442.0 192:315.0 193:1121.0 194:231.0 195:1137.0 196:145.0 197:518.0 199:126.0 201:3.0 202:123.0 203:1065.0 204:682.0 205:689.0 206:138.0 207:3057.0 208:603.0 209:466.0 210:145.0 211:6976.0 212:1053.0 213:701.0 216:20.0 217:432.0 218:1720.0 219:752.0 220:1206.0 221:317.0 222:39.0 224:46.0 225:1468.0 226:607.0 227:1441.0 228:299.0 229:116.0 230:11.0 231:42.0 236:43.0 237:70.0 239:44.0 240:27.0 241:1405.0 242:394.0 243:989.0 244:164.0 245:21.0 246:2.0 248:6.0 249:4.0 250:7.0 251:23.0 252:13.0 253:316.0 254:97.0 255:193.0 256:1782.0 257:228.0 258:143.0 260:22.0 263:17.0 269:309.0 270:47.0 271:11.0 272:490.0 273:59.0 274:22.0 275:22.0 276:4.0 279:1.0 280:12.0 283:423.0 284:131.0 285:1338.0 286:322.0 287:111.0 288:8.0 289:13.0 290:46.0 291:45.0 292:27.0 293:35.0 296:3.0 297:1.0 298:420.0 299:15339.0 300:4161.0 301:2204.0 302:411.0 303:61.0 304:32.0 306:6.0 307:52.0 308:24.0 311:16.0 312:16.0 313:189.0 314:697.0 315:3487.0 316:968.0 317:491.0 318:65.0 319:67.0 327:135.0 328:686.0 329:242.0 330:93.0 331:47.0 332:17.0 337:1.0 338:101.0 341:1109.0 342:424.0 343:246.0 344:53.0 345:24.0 346:36.0 347:11.0 349:43.0 350:21.0 352:26.0 353:9.0 354:1.0 355:12.0 356:210.0 357:9048.0 358:2684.0 359:1369.0 360:281.0 361:84.0 362:307.0 363:42.0 364:51.0 366:36.0 369:22.0 370:1340.0 371:371.0 372:242.0 373:738.0 374:219.0 375:92.0 376:38.0 377:16.0 378:31.0 379:3.0 386:27.0 387:892.0 388:329.0 389:449.0 390:134.0 391:73.0 392:6.0 400:2.0 401:18.0 408:52.0 410:36.0 415:60.0 417:8.0 419:13.0 422:7.0 424:2.0 426:25.0 431:40.0 444:24.0 445:1230.0 446:455.0 447:210.0 448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0 C03189 754 AWUCVROLDVIAJX-UHFFFAOYSA-N C(C(COP(=O)(O)O)O)O Glycerol-3-Galactoside 805227 204 1693 89:176.0 90:53.0 99:49.0 101:827.0 102:83.0 103:3126.0 104:331.0 105:191.0 109:15.0 113:33.0 115:65.0 116:293.0 117:746.0 118:35.0 119:28.0 122:1.0 123:8.0 128:61.0 129:2561.0 130:485.0 131:662.0 132:17.0 133:977.0 135:25.0 141:39.0 142:42.0 143:281.0 147:3311.0 148:255.0 149:318.0 151:50.0 155:78.0 156:127.0 157:175.0 159:38.0 160:42.0 161:110.0 163:57.0 169:415.0 170:55.0 171:14.0 175:57.0 177:95.0 178:6.0 181:20.0 183:17.0 184:41.0 189:512.0 190:82.0 191:714.0 192:62.0 193:30.0 194:15.0 195:17.0 198:1.0 201:39.0 203:302.0 204:10068.0 205:1833.0 206:800.0 207:224.0 208:10.0 209:45.0 211:8.0 213:5.0 214:3.0 215:22.0 217:2108.0 218:578.0 219:643.0 220:158.0 221:106.0 222:54.0 225:9.0 226:2.0 227:28.0 229:56.0 230:52.0 231:100.0 233:28.0 234:43.0 237:27.0 241:22.0 243:204.0 244:45.0 245:57.0 249:12.0 252:2.0 256:6.0 257:1.0 258:20.0 269:2.0 273:2.0 275:27.0 286:3.0 290:4.0 291:75.0 293:51.0 296:37.0 298:1.0 299:174.0 300:41.0 301:10.0 303:31.0 305:53.0 306:21.0 308:13.0 311:24.0 313:1.0 315:106.0 316:33.0 317:39.0 318:11.0 319:57.0 325:12.0 332:38.0 334:19.0 335:32.0 337:639.0 338:125.0 339:45.0 340:45.0 341:45.0 345:44.0 348:7.0 350:28.0 355:12.0 357:25.0 360:57.0 361:130.0 362:65.0 363:10.0 367:37.0 370:22.0 371:8.0 372:9.0 374:24.0 377:15.0 379:11.0 382:9.0 387:53.0 390:12.0 400:31.0 403:15.0 411:14.0 428:14.0 430:1.0 439:12.0 442:22.0 443:9.0 444:6.0 448:3.0 449:17.0 453:3.0 454:13.0 458:21.0 468:26.0 470:5.0 472:11.0 481:37.0 484:9.0 487:7.0 494:16.0 495:17.0 499:30.0 C05401 16048618 NHJUPBDCSOGIKX-NTXXKDEISA-N [C@@H]1([C@@H]([C@H](C2C([C@@H]1O)O2)O)O)O Glycerol 344466 205 30 85:1069.0 86:1979.0 87:2157.0 88:1086.0 89:5466.0 90:494.0 91:283.0 94:134.0 97:170.0 99:483.0 100:547.0 101:7688.0 102:1229.0 103:30772.0 104:2994.0 105:1697.0 106:143.0 108:135.0 109:140.0 111:130.0 112:89.0 113:993.0 114:232.0 115:2539.0 116:2329.0 117:35562.0 118:3659.0 119:3831.0 120:444.0 121:441.0 122:107.0 123:185.0 124:113.0 128:225.0 129:5116.0 130:612.0 131:6207.0 132:1094.0 133:25238.0 134:3729.0 135:2380.0 136:427.0 139:148.0 143:244.0 146:99.0 147:56187.0 148:9192.0 149:6633.0 150:722.0 152:125.0 153:108.0 154:82.0 155:38.0 157:61.0 159:389.0 161:182.0 162:155.0 163:742.0 164:142.0 167:218.0 169:149.0 170:124.0 172:83.0 173:244.0 174:3454.0 175:3869.0 176:705.0 177:2097.0 178:209.0 179:212.0 180:52.0 182:221.0 185:175.0 186:146.0 187:33.0 188:143.0 189:384.0 190:167.0 191:2078.0 192:449.0 196:57.0 198:79.0 199:86.0 200:53.0 203:1850.0 204:2494.0 205:18669.0 206:3433.0 207:1121.0 209:158.0 215:40.0 217:803.0 218:5122.0 219:1032.0 220:397.0 221:185.0 232:51.0 234:25.0 237:49.0 246:9.0 247:26.0 252:59.0 257:68.0 260:59.0 263:56.0 268:27.0 282:48.0 293:320.0 294:88.0 297:40.0 298:193.0 302:296.0 306:55.0 307:52.0 308:45.0 317:86.0 319:41.0 320:37.0 322:37.0 323:32.0 324:32.0 329:28.0 330:8.0 331:23.0 332:27.0 334:31.0 335:25.0 336:33.0 343:23.0 344:15.0 348:42.0 355:27.0 357:46.0 363:26.0 365:29.0 368:41.0 370:42.0 376:9.0 377:33.0 378:28.0 379:19.0 380:43.0 381:23.0 382:27.0 384:25.0 385:41.0 387:14.0 388:32.0 390:20.0 393:42.0 395:30.0 396:32.0 397:33.0 398:12.0 399:32.0 402:25.0 410:13.0 424:25.0 429:12.0 431:45.0 440:18.0 442:24.0 444:23.0 446:7.0 447:27.0 449:16.0 451:13.0 454:23.0 469:24.0 470:8.0 471:27.0 472:27.0 473:15.0 474:23.0 480:12.0 483:20.0 485:21.0 490:35.0 491:25.0 492:31.0 494:33.0 496:34.0 497:11.0 499:40.0 500:25.0 HMDB00131 C00116 753 PEDCQBHIVMGVHV-UHFFFAOYSA-N C(C(CO)O)O Glyceric acid 377495 189 48 87:199.0 89:698.0 90:111.0 93:56.0 98:33.0 99:176.0 100:63.0 101:1315.0 102:3672.0 103:4054.0 104:371.0 105:293.0 106:106.0 107:60.0 108:48.0 113:36.0 114:94.0 115:261.0 116:366.0 117:2480.0 119:409.0 122:34.0 130:941.0 131:1036.0 133:4658.0 135:416.0 142:23.0 147:8908.0 148:1388.0 149:813.0 157:22.0 158:22.0 159:33.0 161:42.0 162:30.0 163:86.0 166:42.0 175:382.0 176:31.0 177:220.0 189:3993.0 190:816.0 191:384.0 200:21.0 204:145.0 205:651.0 206:186.0 207:46.0 208:59.0 211:24.0 217:219.0 218:46.0 219:121.0 220:23.0 221:61.0 222:50.0 237:34.0 243:25.0 245:26.0 261:32.0 264:27.0 270:30.0 273:47.0 284:30.0 285:37.0 292:1142.0 293:273.0 294:107.0 305:33.0 307:198.0 308:34.0 310:45.0 312:36.0 313:47.0 315:36.0 316:51.0 317:52.0 322:29.0 323:52.0 324:63.0 325:50.0 329:36.0 332:14.0 344:46.0 345:20.0 359:28.0 363:19.0 364:40.0 373:28.0 404:21.0 418:24.0 428:15.0 439:37.0 443:47.0 447:30.0 448:29.0 456:41.0 460:25.0 463:14.0 466:8.0 472:46.0 477:16.0 478:39.0 480:38.0 482:35.0 HMDB00139 C00258 439194 RBNPOMFGQQGHHO-UWTATZPHSA-N CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O Glutathione (reduced) 761296 213 84386 85:57.0 86:293.0 88:52.0 89:291.0 91:68.0 92:107.0 93:168.0 94:238.0 95:2835.0 96:535.0 97:65.0 98:157.0 100:441.0 102:233.0 103:524.0 104:202.0 105:243.0 106:87.0 107:4001.0 108:570.0 109:361.0 112:102.0 114:95.0 115:203.0 116:374.0 117:448.0 118:69.0 119:184.0 120:62.0 121:118.0 122:107.0 123:47.0 124:99.0 125:84.0 126:42.0 127:147.0 129:1131.0 130:238.0 131:325.0 132:150.0 133:278.0 134:92.0 135:1385.0 136:329.0 137:162.0 139:85.0 140:56.0 141:171.0 142:262.0 143:142.0 144:159.0 145:300.0 146:104.0 148:326.0 150:53.0 151:81.0 152:60.0 153:56.0 154:50.0 155:114.0 156:95.0 161:28.0 162:46.0 163:61.0 164:800.0 165:224.0 166:35.0 167:94.0 168:38.0 169:17.0 170:64.0 177:49.0 178:40.0 179:38.0 180:30.0 181:86.0 184:58.0 185:82.0 187:35.0 188:13.0 192:408.0 193:143.0 194:39.0 195:92.0 197:162.0 198:41.0 200:27.0 201:34.0 202:13.0 203:62.0 206:55.0 208:44.0 209:122.0 210:20.0 211:148.0 212:75.0 213:5164.0 214:783.0 215:255.0 217:113.0 218:33.0 219:75.0 220:30.0 221:60.0 222:17.0 224:37.0 225:197.0 226:62.0 227:85.0 235:15.0 236:40.0 237:99.0 238:60.0 239:113.0 240:37.0 241:85.0 242:23.0 243:45.0 249:21.0 250:20.0 252:25.0 253:232.0 254:31.0 255:202.0 256:66.0 257:78.0 258:34.0 260:16.0 261:25.0 264:24.0 265:56.0 266:93.0 267:34.0 269:36.0 270:13.0 277:19.0 278:21.0 280:13.0 281:44.0 282:2268.0 283:516.0 284:144.0 285:111.0 286:40.0 287:29.0 292:20.0 293:15.0 294:23.0 295:38.0 297:25.0 298:34.0 299:195.0 300:88.0 303:25.0 309:22.0 312:37.0 313:22.0 315:116.0 316:57.0 317:42.0 319:25.0 325:17.0 327:16.0 328:15.0 329:29.0 330:58.0 334:30.0 338:12.0 340:36.0 341:30.0 345:45.0 347:20.0 348:16.0 350:20.0 353:14.0 354:25.0 356:44.0 357:49.0 358:26.0 359:56.0 360:20.0 366:14.0 367:23.0 368:16.0 370:19.0 371:12.0 372:29.0 373:41.0 374:33.0 382:21.0 384:214.0 385:82.0 386:54.0 387:35.0 388:23.0 389:27.0 390:13.0 391:19.0 392:19.0 393:12.0 394:14.0 395:13.0 399:17.0 401:19.0 437:14.0 441:14.0 442:12.0 444:16.0 445:71.0 446:19.0 455:11.0 460:14.0 461:19.0 462:32.0 467:22.0 471:16.0 479:11.0 481:18.0 497:19.0 498:20.0 HMDB00125 C00051 124886 RWSXRVCMGQZWBV-WDSKDSINSA-N CCCC(C(=O)O)O Glutamine 600000 156 171972 86:1008.0 87:256.0 88:222.0 90:245.0 94:189.0 96:280.0 97:328.0 98:717.0 100:3469.0 101:366.0 102:313.0 104:214.0 107:149.0 112:1011.0 113:678.0 114:1746.0 116:2134.0 118:20.0 119:321.0 121:86.0 126:499.0 128:4093.0 131:1699.0 132:1288.0 133:2351.0 139:1107.0 140:1327.0 141:56.0 142:377.0 144:424.0 145:1566.0 147:10332.0 148:1224.0 149:833.0 150:22.0 155:12949.0 156:35859.0 157:2758.0 158:1324.0 167:43.0 172:401.0 173:435.0 174:89.0 175:16.0 181:39.0 203:1829.0 211:142.0 213:151.0 216:276.0 218:961.0 227:378.0 228:103.0 229:1088.0 230:761.0 231:289.0 232:448.0 237:47.0 240:101.0 241:69.0 244:228.0 245:3073.0 246:703.0 247:353.0 248:125.0 257:309.0 258:218.0 269:73.0 272:157.0 273:200.0 290:58.0 301:72.0 303:52.0 320:47.0 327:54.0 347:500.0 348:51.0 349:50.0 363:116.0 405:54.0 459:62.0 468:43.0 476:35.0 500:39.0 HMDB00641 C00064 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N C([C@@H](C(=O)O)N)C(=O)O Glutamic acid 529100 246 28 85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0 HMDB00148 C00025 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O Glucose-6-phosphate 810287 387 296 85:591.0 86:125.0 87:230.0 89:1529.0 90:113.0 91:74.0 92:56.0 96:110.0 99:117.0 100:444.0 101:1245.0 102:434.0 103:1045.0 104:171.0 105:356.0 106:154.0 107:109.0 110:75.0 111:55.0 113:138.0 114:339.0 115:308.0 116:297.0 117:400.0 118:107.0 119:221.0 120:45.0 124:58.0 126:145.0 127:71.0 129:2122.0 130:618.0 131:783.0 133:2214.0 134:310.0 135:456.0 136:19.0 137:135.0 138:115.0 139:40.0 142:86.0 143:360.0 145:279.0 147:5009.0 148:755.0 149:587.0 150:102.0 151:178.0 152:18.0 154:80.0 155:76.0 157:1154.0 158:100.0 159:162.0 160:2812.0 161:575.0 162:149.0 165:73.0 167:58.0 168:23.0 169:49.0 172:20.0 174:74.0 177:47.0 181:196.0 183:41.0 184:28.0 185:34.0 186:167.0 189:316.0 190:94.0 191:434.0 192:71.0 193:159.0 195:227.0 199:9.0 200:33.0 201:52.0 203:100.0 204:293.0 205:197.0 207:344.0 208:92.0 209:96.0 211:1031.0 212:238.0 213:88.0 215:103.0 216:149.0 217:833.0 218:159.0 219:113.0 224:22.0 225:84.0 227:117.0 228:146.0 229:98.0 230:128.0 231:43.0 232:76.0 235:19.0 238:23.0 240:28.0 242:61.0 243:133.0 246:46.0 247:321.0 248:92.0 249:23.0 253:88.0 254:76.0 255:19.0 256:58.0 258:39.0 259:19.0 261:28.0 268:69.0 269:93.0 270:56.0 271:33.0 272:39.0 273:19.0 274:66.0 277:19.0 281:46.0 284:52.0 285:122.0 287:20.0 288:40.0 289:30.0 290:26.0 291:43.0 298:102.0 299:2532.0 300:440.0 301:327.0 302:82.0 308:13.0 313:51.0 314:92.0 315:1001.0 316:293.0 317:164.0 318:57.0 321:21.0 325:21.0 330:25.0 331:93.0 332:107.0 333:49.0 341:101.0 342:59.0 344:17.0 351:45.0 357:789.0 358:129.0 359:111.0 360:42.0 365:29.0 369:8.0 370:39.0 372:18.0 373:74.0 374:9.0 380:19.0 386:286.0 387:2513.0 388:973.0 389:406.0 390:72.0 395:25.0 423:12.0 427:17.0 429:34.0 431:22.0 433:33.0 434:22.0 461:24.0 467:19.0 470:57.0 471:209.0 472:106.0 493:14.0 HMDB03498 C01172 439427 NBSCHQHZLSJFNQ-VFUOTHLCSA-N C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O Glucose-1-phosphate 594647 217 3167 85:385.0 86:98.0 87:248.0 88:286.0 89:468.0 90:224.0 92:20.0 95:218.0 99:284.0 101:1180.0 103:1916.0 104:47.0 107:220.0 109:96.0 110:193.0 111:260.0 112:20.0 113:386.0 114:41.0 115:209.0 116:863.0 117:2309.0 118:189.0 119:243.0 125:12.0 126:151.0 128:127.0 129:1571.0 130:306.0 131:508.0 132:123.0 133:2331.0 134:352.0 135:130.0 136:1.0 139:40.0 140:858.0 141:105.0 142:138.0 143:915.0 144:125.0 145:156.0 147:8229.0 148:1243.0 149:964.0 150:76.0 151:107.0 153:55.0 155:220.0 156:22.0 157:187.0 159:40.0 160:8.0 161:143.0 163:152.0 169:760.0 170:84.0 171:30.0 177:78.0 182:7.0 183:39.0 184:231.0 185:109.0 186:40.0 189:73.0 191:1095.0 192:147.0 193:12.0 194:17.0 197:36.0 203:360.0 204:41.0 205:58.0 207:14.0 215:105.0 216:33.0 217:21439.0 218:4677.0 219:1754.0 220:265.0 221:48.0 222:7.0 223:8.0 227:47.0 229:79.0 230:32.0 231:105.0 232:1782.0 233:379.0 234:124.0 235:16.0 239:11.0 243:228.0 244:42.0 245:147.0 246:14.0 247:15.0 255:62.0 257:552.0 258:57.0 270:6.0 271:28.0 274:7.0 284:7.0 291:2.0 305:458.0 306:42.0 307:23.0 317:60.0 318:39.0 319:14.0 331:42.0 332:40.0 347:9.0 362:1.0 391:1.0 414:7.0 447:3.0 450:226.0 451:156.0 452:22.0 453:5.0 484:1.0 494:11.0 C00103 65533 HXXFSFRBOHSIMQ-VFUOTHLCSA-N C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Glucose 659798 319 22 85:955.0 86:739.0 87:1963.0 88:1249.0 89:23654.0 90:1741.0 91:1135.0 94:110.0 95:64.0 96:681.0 97:924.0 98:177.0 99:1302.0 100:4269.0 101:5985.0 102:2628.0 103:55876.0 104:5298.0 105:6003.0 106:471.0 107:134.0 108:44.0 109:106.0 110:151.0 111:715.0 112:295.0 113:1157.0 114:1065.0 115:1902.0 116:1693.0 117:24869.0 118:2407.0 119:3013.0 120:325.0 121:179.0 122:26.0 125:71.0 126:224.0 127:784.0 128:764.0 129:26818.0 130:4097.0 131:8107.0 132:1183.0 133:20675.0 134:2878.0 135:1403.0 136:88.0 137:88.0 138:128.0 139:78.0 140:168.0 141:461.0 142:600.0 143:3011.0 144:391.0 145:752.0 146:298.0 147:74365.0 148:11914.0 149:7215.0 150:643.0 151:308.0 152:144.0 153:106.0 154:234.0 155:230.0 156:167.0 157:15880.0 158:2265.0 159:1354.0 160:26476.0 161:4855.0 162:1167.0 163:1980.0 164:353.0 165:173.0 166:66.0 167:41.0 168:218.0 169:875.0 170:314.0 171:300.0 172:779.0 173:653.0 174:336.0 175:957.0 176:247.0 177:1348.0 178:344.0 179:133.0 180:209.0 181:33.0 182:242.0 183:163.0 184:97.0 185:254.0 186:673.0 187:389.0 188:291.0 189:6007.0 190:1558.0 191:2460.0 192:417.0 193:292.0 195:60.0 196:246.0 197:91.0 198:134.0 199:66.0 200:234.0 201:1318.0 202:313.0 203:888.0 204:5053.0 205:33730.0 206:6322.0 207:3539.0 208:472.0 209:199.0 210:200.0 213:53.0 214:817.0 215:292.0 216:400.0 217:15616.0 218:2944.0 219:1198.0 220:326.0 221:1077.0 222:246.0 223:158.0 224:41.0 226:71.0 227:64.0 228:170.0 229:3566.0 230:982.0 231:1293.0 232:448.0 233:1580.0 234:523.0 235:1031.0 236:130.0 237:100.0 238:55.0 239:51.0 240:176.0 241:34.0 242:333.0 243:368.0 244:344.0 245:388.0 246:375.0 247:193.0 248:65.0 249:99.0 250:67.0 251:20.0 254:44.0 255:84.0 256:91.0 257:62.0 258:63.0 259:196.0 260:89.0 261:79.0 262:148.0 263:54.0 264:75.0 265:142.0 266:27.0 267:73.0 268:390.0 269:229.0 270:150.0 271:74.0 272:56.0 273:568.0 274:363.0 275:124.0 276:89.0 277:829.0 278:385.0 279:183.0 280:104.0 281:55.0 282:35.0 283:33.0 285:77.0 288:42.0 289:54.0 290:40.0 291:1057.0 292:312.0 293:179.0 294:59.0 295:51.0 297:42.0 299:61.0 300:246.0 302:56.0 304:108.0 305:648.0 306:254.0 307:702.0 308:154.0 309:105.0 311:48.0 312:21.0 316:37.0 317:71.0 318:429.0 319:19404.0 320:5891.0 321:2652.0 322:624.0 323:182.0 324:34.0 325:32.0 327:46.0 328:35.0 331:96.0 332:37.0 333:95.0 337:160.0 338:50.0 339:22.0 341:25.0 342:53.0 343:73.0 344:108.0 345:74.0 347:146.0 349:60.0 351:49.0 358:30.0 365:62.0 366:39.0 372:18.0 376:127.0 378:55.0 384:34.0 388:28.0 391:19.0 392:28.0 406:24.0 411:63.0 413:45.0 419:18.0 420:29.0 426:32.0 427:27.0 429:20.0 437:52.0 439:41.0 442:51.0 446:32.0 447:58.0 448:29.0 449:37.0 450:19.0 453:25.0 459:30.0 461:36.0 462:37.0 467:17.0 475:36.0 487:19.0 496:50.0 HMDB00516 C00221 64689 WQZGKKKJIJFFOK-VFUOTHLCSA-N C(CC(=O)O)[C@@H](C(=O)O)N Galacturonic acid 678231 333 100864 85:3328.0 86:2445.0 87:3603.0 88:782.0 89:44008.0 90:3639.0 91:1843.0 92:220.0 93:222.0 94:157.0 95:157.0 96:1298.0 97:221.0 98:406.0 99:3894.0 100:6033.0 101:6202.0 102:10253.0 103:49613.0 104:5451.0 105:11641.0 106:429.0 107:431.0 110:178.0 111:1089.0 112:378.0 113:1562.0 114:2950.0 115:3002.0 116:2707.0 117:7878.0 118:852.0 119:4280.0 120:391.0 121:279.0 122:70.0 123:112.0 126:1010.0 127:2315.0 128:1160.0 129:10439.0 130:6406.0 131:14960.0 132:2263.0 133:33298.0 134:4788.0 135:2625.0 136:184.0 137:175.0 138:92.0 139:144.0 140:340.0 141:871.0 142:1325.0 143:36229.0 144:3760.0 145:3095.0 146:538.0 147:114490.0 148:18557.0 149:12912.0 150:1286.0 151:783.0 152:326.0 153:97.0 154:388.0 155:452.0 156:529.0 157:1593.0 158:1474.0 159:1215.0 160:51949.0 161:7219.0 162:2100.0 163:4299.0 164:675.0 165:393.0 166:116.0 168:384.0 169:267.0 170:397.0 171:12004.0 172:3611.0 173:1921.0 174:714.0 175:1862.0 176:387.0 177:1496.0 178:283.0 179:209.0 180:80.0 181:73.0 182:598.0 183:692.0 184:316.0 185:330.0 186:291.0 187:694.0 188:437.0 189:20803.0 190:4781.0 191:7956.0 192:739.0 193:882.0 194:134.0 195:70.0 197:108.0 198:93.0 199:196.0 200:344.0 201:596.0 202:278.0 203:872.0 204:8685.0 205:4099.0 206:1294.0 207:2182.0 208:439.0 209:219.0 210:365.0 211:126.0 213:94.0 214:1473.0 215:1076.0 216:520.0 217:14838.0 218:2768.0 219:9914.0 220:2119.0 221:5248.0 222:1055.0 223:542.0 224:77.0 225:109.0 226:22.0 227:99.0 228:347.0 229:955.0 230:751.0 231:2005.0 232:776.0 233:1488.0 234:536.0 235:986.0 236:307.0 237:226.0 238:143.0 239:103.0 240:370.0 241:195.0 242:342.0 244:43.0 245:2995.0 246:957.0 247:529.0 248:324.0 249:177.0 250:46.0 251:76.0 254:160.0 255:80.0 256:524.0 258:108.0 259:252.0 260:102.0 261:421.0 262:328.0 263:325.0 264:122.0 265:247.0 266:99.0 267:80.0 268:100.0 269:69.0 270:131.0 272:89.0 273:212.0 274:675.0 275:335.0 276:146.0 277:2469.0 278:933.0 279:393.0 280:62.0 281:107.0 282:296.0 283:81.0 284:114.0 285:70.0 286:56.0 287:282.0 288:252.0 289:216.0 290:124.0 291:1662.0 292:13532.0 293:4234.0 294:1802.0 295:449.0 296:107.0 297:37.0 298:76.0 300:39.0 301:29.0 302:125.0 303:161.0 304:392.0 305:6397.0 306:2544.0 307:1274.0 308:391.0 309:129.0 310:51.0 311:36.0 314:350.0 315:124.0 316:119.0 317:186.0 318:860.0 319:876.0 320:288.0 321:539.0 322:178.0 323:140.0 325:45.0 326:26.0 328:243.0 329:162.0 330:51.0 331:165.0 332:1726.0 333:65850.0 334:22939.0 335:10829.0 336:2313.0 337:869.0 338:244.0 339:82.0 340:23.0 344:172.0 345:873.0 346:363.0 347:475.0 348:123.0 349:99.0 351:69.0 352:71.0 353:25.0 356:12.0 357:24.0 358:35.0 360:184.0 361:598.0 362:137.0 363:91.0 364:99.0 365:51.0 366:31.0 367:134.0 368:68.0 369:11.0 371:29.0 372:21.0 373:39.0 376:78.0 377:97.0 379:123.0 380:65.0 381:40.0 382:32.0 385:28.0 387:31.0 388:101.0 389:78.0 391:39.0 392:54.0 393:895.0 394:529.0 395:331.0 396:129.0 397:30.0 399:41.0 401:19.0 403:64.0 404:86.0 405:39.0 407:35.0 409:36.0 418:195.0 419:542.0 420:249.0 421:98.0 422:276.0 423:2381.0 424:980.0 425:483.0 426:198.0 435:106.0 436:82.0 439:15.0 447:48.0 448:25.0 450:51.0 451:230.0 452:98.0 453:79.0 454:32.0 455:14.0 457:29.0 458:23.0 459:12.0 462:16.0 467:19.0 469:19.0 477:30.0 479:36.0 480:75.0 482:21.0 498:11.0 499:12.0 HMDB03402 C08348 441476 AEMOLEFTQBMNLQ-DTEWXJGMSA-N CC[C@@H](C(=O)O)O Galactose 648756 319 16668 85:620.0 86:2348.0 87:2074.0 88:1466.0 89:22824.0 90:1966.0 91:898.0 97:640.0 99:1455.0 100:3867.0 101:6075.0 102:3366.0 103:44973.0 104:4301.0 105:11826.0 106:888.0 107:318.0 110:106.0 111:644.0 112:551.0 113:1365.0 114:3837.0 115:2232.0 116:2050.0 117:35884.0 118:3511.0 119:3431.0 120:215.0 121:47.0 123:25.0 124:36.0 125:81.0 126:497.0 127:465.0 128:1073.0 129:39974.0 130:6567.0 131:10141.0 132:1432.0 133:22622.0 134:2726.0 135:1434.0 136:78.0 138:88.0 139:65.0 140:225.0 141:491.0 142:1414.0 143:4687.0 144:733.0 145:2246.0 147:94048.0 148:14524.0 149:8165.0 150:679.0 151:394.0 153:98.0 154:183.0 155:219.0 156:116.0 157:25759.0 158:4601.0 159:1603.0 160:50610.0 161:8291.0 162:2528.0 163:2804.0 164:315.0 165:94.0 166:27.0 167:9.0 168:350.0 169:665.0 170:154.0 171:135.0 172:938.0 173:1060.0 174:684.0 175:1488.0 176:319.0 177:1313.0 178:240.0 179:45.0 180:132.0 181:59.0 182:123.0 183:90.0 185:165.0 186:644.0 187:148.0 188:253.0 189:9468.0 190:2414.0 191:3730.0 192:614.0 193:24.0 194:2.0 196:129.0 197:62.0 198:61.0 199:22.0 200:377.0 201:2130.0 202:643.0 203:1234.0 204:8234.0 205:49989.0 206:10047.0 207:5144.0 208:609.0 209:104.0 210:785.0 211:132.0 212:132.0 214:278.0 215:692.0 216:2455.0 217:26644.0 218:4960.0 219:2362.0 220:306.0 221:1307.0 222:396.0 223:191.0 225:28.0 226:20.0 228:245.0 229:6536.0 230:1855.0 231:3015.0 232:968.0 233:1246.0 234:855.0 235:211.0 236:106.0 237:78.0 238:10.0 239:19.0 240:169.0 241:102.0 242:13.0 243:385.0 244:595.0 245:227.0 246:677.0 247:366.0 248:115.0 249:44.0 251:11.0 253:47.0 254:79.0 255:5.0 256:207.0 257:78.0 258:21.0 259:142.0 260:154.0 261:22.0 262:1126.0 263:251.0 264:63.0 265:80.0 266:54.0 267:37.0 268:194.0 269:465.0 270:190.0 274:1138.0 275:350.0 276:257.0 277:1261.0 278:505.0 279:94.0 286:59.0 288:6.0 290:92.0 291:2273.0 292:684.0 293:370.0 294:80.0 300:407.0 301:127.0 302:192.0 303:23.0 304:119.0 305:1509.0 306:652.0 307:1248.0 308:252.0 309:243.0 310:22.0 314:22.0 315:32.0 317:64.0 318:574.0 319:35941.0 320:11244.0 321:5302.0 322:1070.0 323:305.0 324:13.0 330:54.0 332:10.0 333:71.0 335:18.0 336:4.0 342:46.0 343:396.0 344:235.0 345:107.0 346:30.0 355:12.0 358:136.0 359:77.0 360:10.0 364:748.0 365:297.0 366:141.0 367:8.0 374:315.0 375:137.0 376:248.0 377:64.0 390:60.0 393:15.0 401:22.0 421:9.0 446:4.0 448:17.0 464:79.0 465:26.0 466:117.0 467:4.0 480:2.0 491:1.0 HMDB00143 C00984 439357 WQZGKKKJIJFFOK-PHYPRBDBSA-N C1=CC(=C(C=C1[C@H](CN)O)O)O Fumaric acid 390016 245 14755 85:387.0 86:38.0 87:9.0 88:13.0 89:36.0 91:8.0 92:19.0 93:21.0 94:2.0 95:36.0 96:23.0 97:35.0 98:167.0 99:149.0 100:30.0 101:19.0 102:3.0 103:106.0 104:6.0 105:54.0 106:32.0 108:1.0 109:14.0 111:16.0 113:179.0 114:8.0 115:714.0 116:73.0 117:197.0 118:25.0 119:46.0 120:15.0 121:3.0 122:5.0 123:4.0 125:11.0 126:132.0 127:348.0 128:131.0 129:57.0 130:40.0 131:175.0 132:35.0 133:1168.0 134:224.0 135:100.0 136:12.0 137:6.0 138:8.0 141:18.0 142:55.0 143:1712.0 144:150.0 145:69.0 146:7.0 147:5815.0 148:846.0 149:796.0 150:64.0 151:47.0 154:4.0 155:552.0 156:86.0 157:260.0 158:30.0 159:37.0 160:2.0 161:3.0 162:3.0 164:5.0 168:7.0 169:12.0 170:74.0 171:104.0 172:5.0 173:62.0 175:2.0 181:5.0 183:14.0 184:23.0 185:11.0 186:8.0 187:12.0 188:2.0 189:8.0 191:7.0 192:9.0 196:1.0 198:2.0 200:9.0 201:46.0 202:13.0 203:6.0 205:4.0 206:9.0 208:1.0 211:1.0 212:2.0 214:4.0 215:36.0 216:10.0 217:271.0 218:72.0 219:15.0 220:2.0 221:14.0 222:6.0 223:4.0 225:3.0 228:1.0 229:5.0 230:6.0 231:2.0 232:8.0 234:10.0 236:5.0 237:2.0 238:2.0 239:3.0 240:4.0 241:6.0 242:25.0 243:5.0 244:25.0 245:6144.0 246:1209.0 247:492.0 248:77.0 249:8.0 250:5.0 251:13.0 252:2.0 253:6.0 254:6.0 255:2.0 256:8.0 258:4.0 259:12.0 260:9.0 261:2.0 263:1.0 264:6.0 265:3.0 266:4.0 269:2.0 270:3.0 272:4.0 273:6.0 275:1.0 276:3.0 277:3.0 279:5.0 280:19.0 281:7.0 283:19.0 284:2.0 285:7.0 287:1.0 288:2.0 290:2.0 291:7.0 296:3.0 297:3.0 298:2.0 299:1.0 300:7.0 301:5.0 302:1.0 304:3.0 305:5.0 306:4.0 307:14.0 308:6.0 310:2.0 311:4.0 312:5.0 313:5.0 315:5.0 316:3.0 317:1.0 318:5.0 319:1.0 320:6.0 322:1.0 323:10.0 325:12.0 327:9.0 328:3.0 332:1.0 334:2.0 335:9.0 336:2.0 338:3.0 339:3.0 340:6.0 341:3.0 342:1.0 343:2.0 344:6.0 346:5.0 347:1.0 351:2.0 352:3.0 355:1.0 358:6.0 361:2.0 362:11.0 365:9.0 366:4.0 368:3.0 369:3.0 370:1.0 372:7.0 373:6.0 375:8.0 376:4.0 377:3.0 378:8.0 379:2.0 380:11.0 382:2.0 383:1.0 385:3.0 386:1.0 387:1.0 388:2.0 392:8.0 393:1.0 395:2.0 398:2.0 399:3.0 400:7.0 401:1.0 402:4.0 403:5.0 404:2.0 405:9.0 406:5.0 407:12.0 408:3.0 409:4.0 410:4.0 412:3.0 413:4.0 416:3.0 417:1.0 419:2.0 420:5.0 421:14.0 422:2.0 423:1.0 424:10.0 425:2.0 426:6.0 428:1.0 431:9.0 432:7.0 434:8.0 436:2.0 437:4.0 438:3.0 439:8.0 440:11.0 441:3.0 442:3.0 443:1.0 444:2.0 446:2.0 448:10.0 449:5.0 450:1.0 452:5.0 454:5.0 455:8.0 456:6.0 457:2.0 459:9.0 460:1.0 461:2.0 464:8.0 465:3.0 466:2.0 468:1.0 469:10.0 470:6.0 471:13.0 472:2.0 473:1.0 474:7.0 475:3.0 476:5.0 477:3.0 478:6.0 480:8.0 481:7.0 482:12.0 483:3.0 484:3.0 487:11.0 488:2.0 489:2.0 490:3.0 491:16.0 495:1.0 497:1.0 498:4.0 500:7.0 HMDB00134 C00122 444972 VZCYOOQTPOCHFL-OWOJBTEDSA-N [C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O Fructose 641863 307 50366 86:65.0 87:79.0 88:18.0 89:2281.0 90:143.0 99:37.0 100:388.0 101:537.0 102:77.0 103:13851.0 104:1258.0 105:563.0 113:20.0 114:164.0 115:201.0 117:1833.0 118:120.0 119:138.0 122:14.0 125:109.0 128:143.0 129:782.0 130:84.0 131:499.0 133:1810.0 134:211.0 135:10.0 136:17.0 142:22.0 143:105.0 145:56.0 147:4583.0 148:705.0 149:481.0 150:25.0 151:26.0 156:27.0 157:146.0 159:19.0 163:118.0 167:3.0 171:41.0 172:378.0 173:354.0 174:56.0 175:98.0 177:82.0 181:29.0 183:2.0 186:52.0 187:17.0 188:58.0 189:581.0 190:83.0 191:354.0 192:83.0 201:192.0 204:349.0 205:530.0 206:140.0 207:147.0 214:54.0 216:28.0 217:4838.0 218:1054.0 219:246.0 220:54.0 221:79.0 222:26.0 230:27.0 231:127.0 232:22.0 233:5.0 240:7.0 242:20.0 244:75.0 246:20.0 247:10.0 249:18.0 255:25.0 256:30.0 257:13.0 260:62.0 262:11.0 264:16.0 265:2.0 266:6.0 276:28.0 277:296.0 278:135.0 279:11.0 281:19.0 288:28.0 290:36.0 291:77.0 292:22.0 293:17.0 294:4.0 300:10.0 302:20.0 303:16.0 304:17.0 305:15.0 306:102.0 307:1260.0 308:255.0 309:194.0 310:94.0 311:1.0 312:31.0 314:16.0 315:22.0 316:23.0 318:1.0 319:11.0 323:10.0 324:9.0 331:8.0 332:15.0 333:18.0 334:30.0 335:83.0 336:44.0 337:28.0 338:12.0 339:9.0 340:13.0 341:7.0 342:10.0 345:11.0 346:2.0 347:9.0 349:10.0 350:19.0 354:8.0 356:7.0 357:2.0 364:167.0 369:22.0 370:1.0 371:9.0 373:9.0 375:15.0 376:3.0 380:5.0 385:3.0 388:4.0 395:10.0 397:9.0 398:15.0 399:3.0 400:1.0 403:24.0 405:30.0 407:7.0 408:12.0 412:13.0 414:4.0 419:18.0 421:18.0 423:8.0 424:11.0 425:14.0 426:6.0 427:14.0 431:14.0 432:7.0 433:10.0 435:13.0 440:5.0 442:10.0 449:1.0 450:3.0 457:2.0 458:1.0 460:9.0 463:1.0 466:9.0 467:11.0 469:8.0 470:20.0 478:5.0 482:2.0 488:6.0 499:14.0 HMDB00660 C02336 439709 RFSUNEUAIZKAJO-ARQDHWQXSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O Erythronic acid lactone 407495 247 3187 85:740.0 87:3579.0 88:246.0 89:932.0 90:92.0 94:99.0 95:54.0 96:32.0 97:5.0 99:977.0 101:9109.0 102:4849.0 103:6518.0 104:607.0 105:399.0 106:72.0 110:101.0 111:218.0 112:66.0 113:544.0 114:12.0 115:863.0 116:4791.0 117:12.0 118:116.0 119:763.0 120:15.0 121:13.0 122:10.0 123:4.0 124:2.0 125:6.0 126:181.0 129:2421.0 130:1157.0 131:4670.0 132:1087.0 133:3217.0 134:1524.0 135:43.0 136:53.0 137:10.0 139:22.0 140:187.0 145:72.0 146:34.0 147:38260.0 148:6115.0 149:3132.0 150:277.0 151:99.0 152:7.0 153:5.0 154:5.0 157:376.0 158:89.0 159:18.0 163:58.0 164:11.0 167:5.0 169:3.0 171:6.0 175:33.0 177:256.0 178:9.0 179:59.0 180:82.0 181:4.0 182:6.0 183:2.0 184:18.0 185:7.0 189:1493.0 190:266.0 191:1399.0 192:193.0 193:701.0 194:105.0 195:3.0 196:2.0 198:25.0 199:57.0 201:11.0 203:42.0 204:412.0 205:584.0 206:74.0 207:364.0 208:40.0 209:96.0 213:5.0 215:2.0 216:12.0 217:2103.0 219:611.0 220:5.0 221:7641.0 222:1769.0 223:1069.0 224:116.0 233:448.0 234:35.0 235:35.0 237:15.0 244:3.0 247:3836.0 248:908.0 249:725.0 250:86.0 251:146.0 252:82.0 253:24.0 260:1.0 262:700.0 263:180.0 264:51.0 265:151.0 266:48.0 267:2034.0 268:474.0 269:294.0 270:5.0 272:18.0 273:12.0 274:1.0 276:9.0 277:11.0 278:2.0 281:1915.0 282:566.0 283:295.0 290:4.0 295:5.0 299:1.0 305:1.0 320:21.0 322:4.0 323:146.0 324:13.0 325:43.0 339:116.0 340:6.0 347:8.0 355:637.0 356:243.0 357:187.0 360:14.0 386:2.0 405:2.0 424:4.0 427:15.0 428:1.0 443:162.0 444:56.0 445:24.0 446:12.0 HMDB00349 C02341 5325915 SGMJBNSHAZVGMC-PWNYCUMCSA-N CCCCCCCC/C=CCCCCCCCC(=O)OCC(CO)O Dihydrocholesterol 1082070 215 42937 85:915.0 86:94.0 87:34.0 89:485.0 91:4176.0 92:787.0 93:4869.0 94:1228.0 95:5414.0 96:299.0 97:914.0 98:121.0 99:603.0 100:190.0 101:817.0 103:357.0 104:284.0 105:3131.0 106:3045.0 107:4872.0 108:1660.0 109:2455.0 110:512.0 111:1052.0 112:39.0 113:254.0 115:321.0 116:86.0 117:909.0 118:257.0 119:2448.0 120:1216.0 121:2904.0 122:777.0 123:1040.0 124:179.0 125:446.0 128:124.0 129:1634.0 130:938.0 131:1705.0 132:154.0 133:1616.0 134:708.0 135:1659.0 136:493.0 137:319.0 138:409.0 139:126.0 141:95.0 142:1017.0 143:354.0 145:1900.0 146:599.0 147:3576.0 148:758.0 149:596.0 150:80.0 151:144.0 152:206.0 153:137.0 155:1281.0 156:236.0 157:222.0 159:1136.0 160:696.0 161:1256.0 162:346.0 163:185.0 165:289.0 166:92.0 167:70.0 168:10.0 169:216.0 171:145.0 173:651.0 174:150.0 175:574.0 176:116.0 177:293.0 179:440.0 180:87.0 181:299.0 182:87.0 183:170.0 184:110.0 186:20.0 187:318.0 188:82.0 189:301.0 190:92.0 191:229.0 192:75.0 193:1038.0 194:336.0 195:149.0 196:297.0 197:208.0 198:5.0 199:28.0 201:828.0 202:203.0 203:314.0 204:59.0 205:13.0 206:90.0 207:2300.0 208:483.0 209:296.0 210:143.0 211:421.0 212:13.0 213:58.0 214:39.0 215:3526.0 216:2044.0 217:991.0 218:148.0 219:96.0 221:302.0 222:32.0 223:118.0 224:82.0 225:9.0 226:85.0 227:1078.0 228:118.0 229:214.0 230:540.0 231:222.0 233:60.0 234:12.0 235:113.0 237:321.0 238:7.0 241:18.0 243:615.0 244:45.0 245:119.0 247:98.0 249:174.0 250:100.0 251:84.0 252:21.0 253:93.0 255:63.0 256:66.0 257:183.0 258:6.0 261:4.0 262:210.0 263:158.0 264:74.0 265:240.0 267:184.0 268:68.0 271:3.0 275:88.0 276:1.0 280:14.0 281:361.0 282:194.0 283:206.0 284:22.0 285:163.0 286:56.0 287:14.0 288:23.0 291:26.0 296:13.0 298:119.0 299:641.0 300:275.0 301:204.0 302:17.0 305:486.0 306:527.0 307:135.0 308:11.0 309:94.0 310:46.0 312:28.0 313:28.0 314:44.0 315:191.0 316:55.0 317:55.0 319:13.0 320:57.0 325:95.0 327:175.0 328:235.0 329:275.0 330:26.0 331:30.0 332:1.0 339:9.0 340:19.0 341:549.0 342:182.0 345:9.0 353:54.0 355:1023.0 356:80.0 357:18.0 359:34.0 361:2.0 367:32.0 369:191.0 370:353.0 371:185.0 373:118.0 374:2.0 375:8.0 384:7.0 385:13.0 387:45.0 389:32.0 399:19.0 400:5.0 401:31.0 402:182.0 403:273.0 404:137.0 405:11.0 410:4.0 413:37.0 415:168.0 416:116.0 417:64.0 429:17.0 430:85.0 434:21.0 443:18.0 444:42.0 445:521.0 446:298.0 447:17.0 448:16.0 453:22.0 456:4.0 459:18.0 460:402.0 461:375.0 462:16.0 463:29.0 468:12.0 475:134.0 476:78.0 477:61.0 478:9.0 488:8.0 489:69.0 490:124.0 491:67.0 492:33.0 493:3.0 HMDB01569 LMST01010098 C12978 66066 QYIXCDOBOSTCEI-FBVYSKEZSA-N CC(=O)N[C@@H](CC(=O)O)C(=O)O Dehydroascorbic acid 633423 173 3163 85:4938.0 86:2632.0 87:3842.0 88:1599.0 89:36445.0 90:4196.0 91:3962.0 92:500.0 94:671.0 95:633.0 96:448.0 97:1730.0 98:1823.0 99:5999.0 100:7321.0 101:16741.0 102:6187.0 103:11081.0 104:1207.0 105:674.0 106:1178.0 108:899.0 109:458.0 110:290.0 111:2948.0 112:1836.0 113:6752.0 114:2900.0 115:4370.0 116:6371.0 117:18187.0 118:3044.0 119:4528.0 120:1247.0 121:273.0 124:120.0 126:1913.0 127:3252.0 128:2063.0 129:59775.0 130:9498.0 131:9760.0 132:131.0 133:22246.0 134:1052.0 135:2576.0 136:211.0 137:421.0 138:246.0 139:110.0 140:936.0 141:1379.0 142:1853.0 143:103.0 144:1400.0 145:546.0 146:4235.0 147:64962.0 148:12890.0 149:11517.0 150:976.0 151:1319.0 152:101.0 153:298.0 154:685.0 155:1102.0 156:4854.0 157:135674.0 158:20234.0 159:8162.0 160:1416.0 161:514.0 162:564.0 163:4118.0 164:697.0 165:455.0 166:137.0 167:206.0 168:525.0 169:1695.0 170:1317.0 171:1335.0 172:4396.0 173:156842.0 174:23128.0 175:8648.0 176:7986.0 177:704.0 178:519.0 179:190.0 181:207.0 182:701.0 183:1427.0 184:1461.0 185:732.0 186:1670.0 187:1007.0 188:765.0 189:2473.0 190:1301.0 191:2771.0 192:955.0 197:85.0 198:992.0 199:207.0 200:577.0 201:1021.0 202:432.0 203:1345.0 204:1770.0 205:1439.0 206:369.0 207:1122.0 208:41.0 209:296.0 210:84.0 211:399.0 212:362.0 213:479.0 214:2337.0 215:1352.0 216:1979.0 217:2013.0 218:2196.0 219:875.0 220:35.0 221:1058.0 222:271.0 223:206.0 224:173.0 226:640.0 227:361.0 228:1440.0 229:1497.0 230:2769.0 231:10058.0 232:2822.0 233:871.0 234:1293.0 235:656.0 237:163.0 238:191.0 239:168.0 240:130.0 241:220.0 242:154.0 243:217.0 244:1846.0 245:22607.0 246:8560.0 247:4348.0 248:1236.0 249:258.0 250:230.0 251:86.0 252:271.0 255:279.0 256:992.0 257:2289.0 258:1377.0 259:598.0 260:291.0 261:281.0 262:240.0 263:267.0 265:132.0 268:49.0 270:128.0 271:280.0 272:1614.0 273:263.0 274:730.0 275:390.0 276:162.0 277:358.0 278:212.0 279:135.0 282:15.0 283:48.0 284:46.0 286:446.0 287:149.0 288:1672.0 289:536.0 290:444.0 291:110.0 292:226.0 293:99.0 300:431.0 301:753.0 302:153.0 303:322.0 304:459.0 305:83.0 306:277.0 307:48.0 308:135.0 313:175.0 314:174.0 315:204.0 316:27590.0 317:6583.0 318:3779.0 319:716.0 320:526.0 321:258.0 322:144.0 323:139.0 329:90.0 330:187.0 331:193.0 332:615.0 333:567.0 335:211.0 337:69.0 338:16.0 340:69.0 344:20.0 345:265.0 346:224.0 347:461.0 348:407.0 349:444.0 350:128.0 351:235.0 352:62.0 353:199.0 356:45.0 358:49.0 359:60.0 361:211.0 362:177.0 363:178.0 364:256.0 366:149.0 367:82.0 371:20.0 374:8.0 376:135.0 377:36.0 378:709.0 380:275.0 381:127.0 382:133.0 383:121.0 385:82.0 387:61.0 390:416.0 391:161.0 392:123.0 393:237.0 394:95.0 395:16.0 397:99.0 400:2.0 403:8.0 404:4.0 405:114.0 406:431.0 407:248.0 408:53.0 411:55.0 412:37.0 413:61.0 414:142.0 416:12.0 418:32.0 419:10.0 421:25.0 422:110.0 423:387.0 424:7.0 425:22.0 426:92.0 430:24.0 432:172.0 434:127.0 437:21.0 440:32.0 441:24.0 442:39.0 444:24.0 445:52.0 448:138.0 450:11.0 455:74.0 458:55.0 460:31.0 462:24.0 463:111.0 466:19.0 468:74.0 470:69.0 471:57.0 478:46.0 480:197.0 482:69.0 483:164.0 486:5.0 490:57.0 497:13.0 499:4.0 C05422 440667 SBJKKFFYIZUCET-JLAZNSOCSA-N C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O Dehydroabietic acid 850374 239 8917 86:3.0 91:5.0 95:52.0 100:123.0 103:154.0 113:7.0 115:48.0 116:270.0 117:458.0 118:31.0 128:458.0 129:250.0 130:43.0 131:210.0 138:6.0 141:353.0 142:165.0 143:325.0 144:453.0 152:58.0 153:66.0 154:107.0 155:66.0 157:196.0 158:79.0 159:89.0 165:156.0 166:55.0 167:86.0 169:91.0 170:38.0 171:308.0 173:234.0 177:29.0 178:30.0 179:24.0 181:24.0 183:94.0 184:22.0 186:29.0 187:73.0 191:34.0 195:36.0 197:137.0 203:2.0 204:67.0 206:47.0 207:191.0 208:54.0 210:17.0 211:23.0 212:6.0 217:257.0 218:31.0 223:45.0 225:23.0 227:7.0 230:6.0 237:1.0 238:8.0 239:2015.0 240:491.0 241:28.0 242:37.0 249:31.0 250:57.0 254:12.0 255:112.0 256:28.0 264:9.0 267:21.0 280:35.0 282:19.0 287:19.0 292:11.0 299:49.0 300:15.0 307:6.0 308:68.0 314:20.0 324:42.0 325:57.0 327:23.0 330:7.0 352:5.0 357:102.0 358:75.0 359:76.0 364:2.0 371:22.0 372:36.0 373:43.0 374:3.0 427:12.0 476:19.0 489:9.0 LMPR0104050005 C12078 94391 NFWKVWVWBFBAOV-MISYRCLQSA-N C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O Cysteine 500158 220 65 86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0 HMDB00574 C00097 5862 XUJNEKJLAYXESH-REOHCLBHSA-N C1[C@H](CN[C@@H]1C(=O)O)O Creatinine 502599 115 31 85:370.0 88:85.0 89:36.0 93:61.0 98:181.0 99:1414.0 100:9158.0 101:1232.0 103:128.0 108:34.0 111:15.0 113:594.0 114:567.0 115:27718.0 116:1868.0 118:47.0 124:34.0 130:931.0 134:91.0 135:38.0 136:59.0 139:101.0 142:85.0 143:10910.0 144:1070.0 147:1641.0 155:268.0 158:453.0 159:92.0 160:80.0 161:20.0 162:30.0 165:17.0 167:15.0 169:18.0 170:66.0 171:2993.0 172:140.0 173:285.0 174:113.0 175:26.0 176:37.0 177:19.0 178:18.0 179:22.0 181:27.0 183:40.0 185:83.0 186:60.0 187:655.0 188:221.0 189:99.0 190:40.0 191:21.0 194:26.0 197:24.0 199:144.0 202:39.0 203:34.0 205:8.0 206:46.0 210:37.0 211:18.0 212:28.0 213:79.0 215:275.0 216:120.0 217:64.0 218:14.0 219:27.0 220:29.0 225:28.0 226:126.0 227:75.0 229:62.0 231:19.0 233:24.0 237:17.0 240:68.0 247:20.0 255:22.0 256:36.0 257:61.0 258:27.0 259:23.0 262:21.0 263:18.0 277:28.0 285:23.0 290:27.0 293:19.0 294:26.0 297:13.0 303:15.0 309:16.0 312:25.0 313:34.0 314:787.0 315:277.0 316:131.0 317:12.0 319:17.0 321:17.0 326:22.0 327:21.0 329:1086.0 331:136.0 335:20.0 341:24.0 345:30.0 347:25.0 348:15.0 349:24.0 350:29.0 353:14.0 357:22.0 368:22.0 373:28.0 375:18.0 378:22.0 392:21.0 394:13.0 401:11.0 403:27.0 405:25.0 431:14.0 455:21.0 461:17.0 470:23.0 475:26.0 476:26.0 478:23.0 479:28.0 484:27.0 487:17.0 490:31.0 496:20.0 497:24.0 HMDB00562 C00791 588 DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(=O)N=C1N Conduritol-beta-epoxide 675635 318 2670 85:36.0 86:264.0 87:119.0 89:71.0 90:3.0 96:4.0 97:45.0 100:25.0 101:25.0 102:89.0 103:1499.0 104:98.0 106:19.0 108:25.0 110:52.0 111:13.0 113:96.0 114:7.0 115:120.0 116:89.0 117:65.0 120:22.0 121:16.0 122:20.0 125:21.0 126:64.0 127:5.0 128:52.0 129:2124.0 130:118.0 131:398.0 132:68.0 133:1415.0 139:13.0 140:24.0 141:13.0 142:4.0 143:397.0 144:106.0 146:101.0 147:5675.0 148:698.0 149:369.0 150:2.0 153:7.0 154:265.0 159:257.0 160:21.0 161:150.0 162:2.0 164:1.0 167:6.0 169:31.0 171:69.0 172:1.0 174:7.0 176:19.0 177:98.0 178:19.0 179:437.0 180:61.0 182:17.0 184:26.0 185:24.0 187:24.0 189:113.0 190:146.0 191:2677.0 192:388.0 193:165.0 197:141.0 198:1.0 199:61.0 200:33.0 202:8.0 204:806.0 205:402.0 206:111.0 208:1.0 211:9.0 213:15.0 215:50.0 217:4038.0 218:487.0 219:244.0 220:186.0 221:455.0 222:43.0 223:2.0 227:30.0 228:8.0 229:11.0 230:77.0 233:165.0 234:14.0 237:7.0 239:75.0 240:3.0 241:257.0 242:41.0 243:116.0 244:58.0 247:15.0 253:22.0 255:23.0 256:8.0 257:681.0 258:125.0 260:77.0 261:37.0 265:1048.0 266:188.0 267:197.0 268:72.0 270:11.0 271:17.0 272:24.0 274:15.0 277:1.0 278:4.0 279:26.0 282:19.0 283:9.0 286:27.0 288:14.0 289:59.0 291:247.0 292:34.0 293:78.0 295:12.0 298:26.0 300:18.0 301:16.0 304:10.0 305:2404.0 306:625.0 307:293.0 308:31.0 309:5.0 314:34.0 315:109.0 316:16.0 317:40.0 318:2741.0 319:988.0 320:374.0 321:61.0 322:23.0 325:33.0 326:28.0 331:512.0 332:127.0 333:7.0 335:28.0 336:3.0 341:13.0 342:7.0 344:8.0 349:4.0 354:11.0 357:13.0 361:27.0 367:139.0 368:148.0 369:104.0 370:3.0 371:6.0 384:1.0 386:6.0 390:6.0 393:38.0 394:13.0 395:12.0 396:1.0 403:5.0 407:3.0 413:5.0 419:109.0 424:33.0 432:119.0 433:160.0 434:80.0 435:23.0 443:18.0 452:4.0 455:13.0 460:2.0 467:7.0 472:1.0 479:9.0 485:3.0 491:1.0 492:5.0 497:17.0 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N C([C@H]([C@H]([C@H](C(=O)O)O)O)O)O Citrulline 621404 157 1712 85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0 HMDB00904 C00327 9750 RHGKLRLOHDJJDR-BYPYZUCNSA-N C1=CC(=CC=C1CC(C(=O)O)O)O Citric acid 617342 273 288 85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0 HMDB00094 C00158 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N C(C(=O)O)C(CC(=O)O)(C(=O)O)O cis-Gondoic acid 847372 367 87783 85:2318.0 89:1537.0 91:1953.0 92:494.0 93:1867.0 94:1814.0 95:6984.0 96:10449.0 97:6552.0 98:6703.0 99:1435.0 105:1710.0 106:308.0 107:1454.0 108:883.0 109:3479.0 110:3575.0 111:2492.0 112:1073.0 113:314.0 117:29549.0 118:2998.0 119:2252.0 120:341.0 121:1361.0 122:447.0 123:2047.0 124:1355.0 125:876.0 126:132.0 127:401.0 129:20607.0 130:2301.0 131:4009.0 132:4647.0 133:2381.0 134:1003.0 135:968.0 136:299.0 137:1325.0 138:918.0 139:275.0 141:83.0 143:1184.0 145:8092.0 146:1106.0 148:607.0 149:268.0 150:186.0 151:630.0 152:1111.0 153:196.0 155:781.0 157:471.0 158:255.0 159:361.0 161:88.0 162:77.0 163:127.0 165:288.0 166:392.0 169:344.0 170:193.0 171:700.0 172:252.0 173:202.0 175:109.0 177:59.0 183:357.0 185:1515.0 187:288.0 188:93.0 190:49.0 192:254.0 194:247.0 199:1939.0 200:227.0 201:471.0 203:89.0 207:177.0 208:726.0 209:163.0 211:222.0 213:241.0 216:107.0 219:53.0 222:154.0 227:241.0 229:175.0 230:11.0 231:110.0 233:292.0 234:282.0 235:145.0 237:122.0 241:230.0 242:85.0 243:100.0 248:117.0 249:195.0 250:482.0 251:186.0 255:122.0 267:58.0 269:125.0 270:102.0 274:86.0 279:110.0 293:418.0 339:103.0 366:171.0 367:1977.0 368:900.0 369:232.0 370:85.0 382:176.0 385:84.0 387:97.0 433:80.0 437:63.0 448:77.0 464:249.0 465:77.0 467:59.0 476:38.0 491:74.0 HMDB02231 LMFA01030085 C16526 5282768 BITHHVVYSMSWAG-KTKRTIGZSA-N C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O Cholesterol 1078536 129 19 85:3277.0 86:357.0 87:698.0 88:331.0 89:2173.0 90:402.0 91:29340.0 92:4360.0 93:20764.0 94:3772.0 95:27816.0 96:2369.0 97:5814.0 98:576.0 99:1514.0 100:67.0 101:2755.0 102:616.0 103:3141.0 104:1732.0 105:26895.0 106:4885.0 107:20090.0 108:3742.0 109:12657.0 110:1522.0 111:3689.0 112:263.0 113:906.0 114:11.0 115:5342.0 116:2555.0 117:9801.0 118:2755.0 119:20567.0 120:8989.0 121:16634.0 122:2141.0 123:4503.0 124:437.0 125:1170.0 127:1663.0 128:3577.0 129:54005.0 130:8829.0 131:13284.0 132:3825.0 133:11161.0 134:2718.0 135:6902.0 136:1043.0 137:1921.0 138:221.0 139:366.0 140:34.0 141:1736.0 142:1564.0 143:8660.0 144:2673.0 145:14947.0 146:3939.0 147:8061.0 148:1915.0 149:3985.0 150:610.0 151:1319.0 152:408.0 153:758.0 154:319.0 155:3169.0 156:1021.0 157:3810.0 158:1828.0 159:9076.0 160:5601.0 161:6795.0 162:1227.0 163:4384.0 164:458.0 165:1284.0 166:161.0 167:384.0 168:347.0 169:1185.0 170:423.0 171:2081.0 172:834.0 173:3703.0 174:1262.0 175:2235.0 176:439.0 177:1560.0 178:113.0 179:858.0 180:243.0 181:887.0 182:560.0 183:716.0 184:280.0 185:1819.0 186:590.0 187:1277.0 188:206.0 189:1339.0 190:309.0 191:332.0 192:162.0 193:955.0 194:180.0 195:202.0 196:482.0 197:729.0 198:263.0 199:1768.0 200:662.0 201:1515.0 202:242.0 203:1729.0 204:370.0 205:745.0 206:395.0 207:1056.0 208:276.0 209:107.0 210:110.0 211:254.0 212:189.0 213:3077.0 214:734.0 215:1368.0 216:439.0 217:1498.0 218:326.0 219:1206.0 220:313.0 221:23.0 224:30.0 225:87.0 226:79.0 227:502.0 228:534.0 229:661.0 230:170.0 231:364.0 232:115.0 233:900.0 234:177.0 235:204.0 236:85.0 237:55.0 238:52.0 239:177.0 240:60.0 241:339.0 242:144.0 243:210.0 244:59.0 245:572.0 246:461.0 247:2344.0 248:403.0 249:125.0 250:59.0 252:53.0 253:179.0 254:30.0 255:2800.0 256:601.0 257:163.0 258:64.0 259:538.0 260:243.0 261:199.0 263:32.0 264:23.0 265:65.0 273:274.0 274:225.0 275:639.0 276:187.0 281:145.0 282:75.0 283:120.0 284:36.0 285:63.0 286:82.0 287:170.0 288:74.0 289:90.0 290:43.0 291:75.0 292:49.0 293:15.0 296:49.0 297:104.0 298:74.0 299:129.0 300:98.0 301:381.0 302:72.0 303:115.0 306:40.0 309:24.0 310:40.0 311:54.0 313:138.0 314:139.0 315:97.0 316:21.0 317:63.0 325:87.0 326:283.0 327:494.0 328:1516.0 329:5692.0 330:1874.0 331:297.0 332:48.0 333:26.0 339:121.0 340:250.0 341:51.0 342:94.0 345:35.0 348:13.0 350:24.0 352:51.0 353:2296.0 354:1049.0 355:294.0 356:56.0 359:28.0 360:26.0 366:37.0 367:311.0 368:4398.0 369:2014.0 370:454.0 371:32.0 373:31.0 377:19.0 381:21.0 383:18.0 384:15.0 387:31.0 389:26.0 401:14.0 402:26.0 409:16.0 418:10.0 420:7.0 426:14.0 430:34.0 443:382.0 444:223.0 445:52.0 448:21.0 452:20.0 455:31.0 456:34.0 457:237.0 458:1008.0 459:866.0 460:253.0 461:82.0 462:32.0 484:18.0 486:19.0 HMDB0000067 LMST01010001 C00187 5997 HVYWMOMLDIMFJA-DPAQBDIFSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O Cellobiose 943858 160 16601 85:424.0 86:76.0 87:169.0 88:161.0 89:4008.0 90:391.0 91:438.0 92:82.0 95:173.0 96:344.0 97:791.0 98:171.0 99:410.0 100:998.0 101:1517.0 102:989.0 103:10221.0 104:1108.0 105:1717.0 106:161.0 107:163.0 108:20.0 109:431.0 110:194.0 111:328.0 112:17.0 113:564.0 114:484.0 115:793.0 116:616.0 117:7803.0 118:721.0 119:664.0 120:249.0 121:132.0 122:61.0 123:80.0 124:9.0 125:126.0 127:102.0 128:193.0 129:7746.0 130:1079.0 131:2132.0 132:520.0 133:4070.0 134:562.0 135:1076.0 136:11.0 138:135.0 139:86.0 140:6.0 141:327.0 142:276.0 143:2162.0 144:312.0 145:474.0 147:18249.0 148:2835.0 149:1963.0 150:241.0 151:185.0 152:68.0 153:202.0 154:72.0 155:1026.0 156:237.0 157:1538.0 158:413.0 159:270.0 160:3683.0 161:651.0 162:217.0 163:744.0 164:179.0 166:55.0 167:128.0 168:140.0 169:3956.0 170:646.0 171:336.0 172:267.0 173:437.0 174:148.0 175:573.0 176:66.0 177:481.0 178:63.0 179:268.0 180:72.0 181:206.0 182:76.0 183:376.0 184:12.0 185:63.0 186:260.0 187:136.0 188:37.0 189:2103.0 190:462.0 191:989.0 192:261.0 193:987.0 194:327.0 195:100.0 196:191.0 197:112.0 198:130.0 199:242.0 200:99.0 201:292.0 202:18.0 203:701.0 204:15464.0 205:6500.0 206:2052.0 207:2147.0 208:573.0 209:59.0 210:444.0 211:87.0 212:95.0 214:65.0 215:381.0 216:589.0 217:8868.0 218:1886.0 219:997.0 220:223.0 221:692.0 222:40.0 223:145.0 224:54.0 226:44.0 227:182.0 228:77.0 229:683.0 230:318.0 231:1280.0 232:425.0 233:629.0 234:219.0 235:111.0 236:27.0 237:77.0 239:154.0 240:86.0 241:156.0 242:169.0 243:1907.0 244:557.0 245:459.0 246:189.0 247:412.0 248:127.0 249:577.0 250:53.0 251:110.0 252:120.0 253:405.0 254:102.0 255:324.0 256:179.0 257:300.0 258:85.0 259:121.0 260:38.0 261:105.0 262:169.0 263:72.0 264:64.0 265:418.0 266:165.0 267:587.0 268:277.0 269:343.0 270:102.0 271:1766.0 272:354.0 273:189.0 275:52.0 276:129.0 277:71.0 278:21.0 279:57.0 280:32.0 281:643.0 282:23.0 283:171.0 284:19.0 285:22.0 286:39.0 287:53.0 288:31.0 289:174.0 290:37.0 291:184.0 292:80.0 293:69.0 295:165.0 296:58.0 297:88.0 298:13.0 299:13.0 300:348.0 301:69.0 302:87.0 303:50.0 304:203.0 305:413.0 306:109.0 307:124.0 308:40.0 309:55.0 310:25.0 311:98.0 313:88.0 314:54.0 317:225.0 318:93.0 319:1899.0 320:661.0 321:290.0 322:25.0 323:49.0 324:6.0 325:175.0 326:6.0 327:434.0 328:102.0 330:39.0 331:509.0 332:264.0 333:178.0 334:58.0 337:13.0 338:9.0 339:107.0 340:64.0 341:398.0 342:126.0 343:216.0 344:38.0 345:222.0 346:101.0 347:91.0 348:19.0 350:2.0 351:7.0 352:2.0 353:30.0 354:55.0 355:287.0 356:146.0 357:121.0 358:23.0 359:64.0 360:219.0 361:8515.0 362:2693.0 363:1506.0 364:346.0 365:132.0 366:32.0 367:10.0 369:50.0 370:45.0 371:40.0 372:54.0 373:227.0 374:71.0 375:50.0 376:9.0 377:46.0 378:25.0 379:16.0 381:5.0 382:73.0 383:47.0 384:40.0 385:40.0 386:10.0 387:47.0 388:96.0 389:13.0 390:105.0 391:20.0 394:4.0 396:6.0 397:1.0 399:56.0 400:74.0 401:196.0 402:124.0 403:88.0 405:22.0 406:4.0 409:26.0 410:2.0 414:16.0 415:213.0 416:152.0 417:95.0 418:46.0 419:20.0 422:21.0 427:3.0 428:46.0 429:73.0 430:42.0 431:88.0 432:26.0 434:10.0 435:40.0 444:17.0 446:12.0 447:15.0 449:11.0 450:13.0 451:117.0 452:111.0 453:18.0 455:2.0 461:56.0 462:29.0 463:76.0 464:80.0 465:3.0 466:5.0 475:119.0 476:108.0 477:49.0 478:46.0 479:47.0 480:430.0 481:166.0 482:57.0 483:20.0 487:8.0 488:9.0 489:125.0 490:65.0 491:61.0 492:2.0 493:26.0 C01971 6255 GUBGYTABKSRVRQ-QUYVBRFLSA-N C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O Capric acid 452386 229 50422 86:58.0 95:73.0 100:128.0 115:203.0 116:59.0 117:1692.0 118:22.0 129:683.0 130:12.0 131:212.0 132:438.0 143:65.0 145:173.0 154:11.0 168:16.0 183:18.0 185:23.0 201:16.0 229:495.0 230:98.0 243:21.0 244:16.0 338:5.0 388:4.0 421:13.0 452:4.0 478:6.0 497:4.0 HMDB00511 LMFA01010010 C01571 2969 GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(=O)O Butylamine 249493 174 1871 86:3213.0 87:200.0 88:201.0 94:25.0 95:14.0 96:38.0 97:47.0 99:9.0 100:1374.0 101:117.0 102:240.0 103:76.0 106:39.0 107:182.0 109:8.0 110:121.0 112:37.0 114:157.0 115:39.0 116:65.0 117:148.0 119:67.0 120:22.0 127:15.0 128:2398.0 129:272.0 130:342.0 131:318.0 132:66.0 133:210.0 134:227.0 142:19.0 145:9.0 146:204.0 147:174.0 148:82.0 158:39.0 160:8.0 161:12.0 162:13.0 172:62.0 173:21.0 174:4225.0 175:690.0 176:262.0 179:13.0 182:17.0 184:37.0 188:26.0 189:15.0 194:11.0 197:8.0 200:26.0 202:679.0 203:93.0 204:11.0 217:15.0 220:6.0 236:8.0 248:16.0 263:1.0 268:8.0 273:4.0 302:5.0 313:3.0 314:6.0 319:11.0 321:20.0 324:18.0 331:6.0 335:6.0 357:10.0 359:14.0 361:35.0 370:1.0 374:9.0 378:15.0 383:17.0 396:4.0 397:12.0 403:18.0 409:3.0 422:24.0 426:5.0 432:32.0 438:1.0 439:2.0 454:19.0 469:3.0 474:1.0 482:15.0 495:5.0 HMDB0031321 C18706 8007 HQABUPZFAYXKJW-UHFFFAOYSA-N CC(=O)C1=CC=CC=C1 beta-Sitosterol 1128225 129 3174 85:2766.0 86:101.0 87:57.0 89:458.0 91:5648.0 92:1009.0 93:4837.0 94:854.0 95:7005.0 96:398.0 97:1583.0 98:69.0 99:841.0 101:529.0 102:39.0 103:648.0 104:289.0 105:5798.0 106:1007.0 107:5082.0 108:945.0 109:3381.0 110:296.0 111:1228.0 112:109.0 113:310.0 114:25.0 115:1041.0 116:430.0 117:2402.0 118:725.0 119:4929.0 120:2342.0 121:4665.0 122:692.0 123:1370.0 124:121.0 125:512.0 127:195.0 128:627.0 129:14060.0 130:2151.0 131:3289.0 132:994.0 133:3024.0 134:689.0 135:1929.0 136:384.0 137:610.0 138:105.0 139:188.0 141:470.0 142:415.0 143:2336.0 144:809.0 145:4269.0 146:1037.0 147:1361.0 148:839.0 149:1042.0 150:139.0 151:321.0 152:124.0 153:214.0 154:36.0 155:954.0 156:291.0 157:1007.0 158:563.0 159:2523.0 160:1767.0 161:2070.0 162:578.0 163:1438.0 164:177.0 165:313.0 166:48.0 167:147.0 168:104.0 169:396.0 170:109.0 171:709.0 172:279.0 173:1495.0 174:462.0 175:723.0 176:207.0 177:528.0 178:79.0 179:232.0 180:31.0 181:286.0 182:167.0 183:217.0 185:453.0 186:181.0 187:373.0 188:113.0 189:478.0 190:114.0 191:187.0 192:111.0 193:179.0 194:144.0 195:142.0 196:185.0 197:283.0 198:62.0 199:563.0 200:169.0 201:433.0 202:74.0 203:579.0 204:45.0 205:144.0 207:648.0 208:411.0 209:152.0 210:116.0 211:49.0 212:20.0 213:827.0 214:290.0 215:499.0 216:106.0 217:483.0 218:82.0 219:62.0 220:15.0 221:203.0 222:32.0 224:24.0 225:86.0 227:232.0 228:125.0 229:229.0 230:60.0 231:186.0 232:15.0 233:53.0 234:55.0 235:129.0 239:46.0 240:45.0 241:145.0 242:15.0 243:27.0 245:178.0 246:26.0 247:187.0 248:88.0 249:55.0 250:55.0 251:39.0 252:8.0 253:90.0 254:49.0 255:885.0 256:154.0 257:59.0 258:30.0 259:139.0 260:21.0 261:152.0 262:36.0 263:35.0 265:58.0 266:20.0 267:40.0 269:12.0 270:8.0 271:6.0 272:1.0 273:90.0 274:93.0 275:356.0 276:51.0 277:27.0 278:20.0 281:142.0 282:33.0 283:121.0 284:51.0 287:37.0 288:37.0 289:50.0 291:26.0 295:26.0 297:27.0 299:61.0 301:15.0 302:67.0 303:65.0 304:32.0 305:16.0 309:15.0 313:13.0 314:27.0 315:22.0 316:6.0 318:25.0 320:5.0 321:3.0 323:30.0 327:48.0 328:17.0 329:81.0 330:21.0 332:10.0 336:1.0 337:21.0 339:5.0 340:18.0 341:8.0 342:27.0 344:26.0 345:12.0 347:10.0 350:15.0 352:1.0 354:78.0 355:150.0 356:348.0 357:1139.0 358:350.0 359:9.0 364:6.0 365:25.0 366:6.0 367:3.0 368:52.0 369:2.0 379:3.0 380:17.0 381:450.0 382:234.0 383:67.0 384:33.0 386:22.0 388:23.0 391:17.0 393:15.0 395:55.0 396:1119.0 397:519.0 398:108.0 399:9.0 404:21.0 409:21.0 411:18.0 416:40.0 418:27.0 423:21.0 429:17.0 432:23.0 434:5.0 437:2.0 439:23.0 440:12.0 441:19.0 444:21.0 447:8.0 453:2.0 457:16.0 458:30.0 470:10.0 471:99.0 472:88.0 474:6.0 476:17.0 478:18.0 480:6.0 481:6.0 485:33.0 486:298.0 487:263.0 488:96.0 490:18.0 493:1.0 495:11.0 HMDB00852 LMST01040129 C01753 222284 KZJWDPNRJALLNS-VJSFXXLFSA-N CS(=O)CC[C@@H](C(=O)O)N beta-Alanine 435564 248 148 85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0 HMDB00056 C00099 239 UCMIRNVEIXFBKS-UHFFFAOYSA-N C(CN)C(=O)O Benzylalcohol 280360 165 16321 85:286.0 86:127.0 89:1119.0 90:283.0 91:12035.0 92:977.0 93:220.0 95:661.0 97:48.0 100:35.0 101:41.0 102:3.0 103:566.0 104:194.0 105:1358.0 106:129.0 107:939.0 108:174.0 109:1304.0 110:198.0 111:8.0 116:61.0 119:166.0 120:79.0 121:303.0 122:20.0 123:105.0 127:98.0 130:438.0 131:212.0 132:26.0 133:15.0 134:340.0 135:3194.0 136:474.0 137:541.0 138:60.0 145:240.0 146:84.0 147:687.0 148:91.0 149:1552.0 150:342.0 151:97.0 159:3.0 160:32.0 161:74.0 162:19.0 163:603.0 164:145.0 165:18040.0 166:2808.0 167:734.0 168:44.0 171:37.0 172:2.0 177:110.0 179:59.0 180:5161.0 181:899.0 182:171.0 184:285.0 230:7.0 235:2.0 240:1.0 243:3.0 244:6.0 246:3.0 247:3.0 255:30.0 271:2.0 283:3.0 291:23.0 298:9.0 302:4.0 303:4.0 305:13.0 306:7.0 309:8.0 326:9.0 334:21.0 352:13.0 363:1.0 370:10.0 372:7.0 401:2.0 414:5.0 441:11.0 445:7.0 457:4.0 461:10.0 470:8.0 HMDB03119 C00556 2879 WVDDGKGOMKODPV-UHFFFAOYSA-N CC1=CC=C(C=C1)O Benzoic acid 339067 179 36 86:343.0 87:342.0 88:702.0 89:324.0 90:144.0 91:469.0 93:84.0 95:73.0 98:224.0 101:459.0 102:419.0 103:2363.0 105:19922.0 106:1506.0 107:541.0 108:41.0 109:28.0 115:81.0 116:11012.0 117:1187.0 118:403.0 119:326.0 120:194.0 121:192.0 128:258.0 130:1267.0 131:785.0 132:5944.0 133:1178.0 134:622.0 135:12484.0 136:1522.0 137:356.0 139:52.0 144:953.0 146:581.0 149:399.0 158:68.0 159:237.0 160:66.0 161:45.0 163:48.0 167:18.0 169:14.0 178:46.0 179:11997.0 180:1513.0 181:445.0 182:55.0 184:37.0 188:108.0 193:73.0 194:797.0 195:74.0 219:190.0 234:165.0 237:19.0 255:24.0 270:29.0 271:17.0 286:14.0 287:14.0 289:27.0 291:17.0 292:21.0 297:17.0 298:13.0 320:16.0 324:22.0 329:13.0 330:27.0 347:33.0 350:16.0 390:23.0 396:23.0 399:21.0 402:25.0 409:21.0 433:19.0 443:28.0 445:12.0 447:16.0 460:17.0 462:12.0 478:20.0 486:23.0 492:29.0 497:16.0 HMDB01870 C00180 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)O Behenic acid 920648 117 46315 89:63.0 90:3.0 96:62.0 98:113.0 116:141.0 117:2302.0 118:208.0 121:9.0 123:25.0 129:995.0 130:112.0 131:119.0 132:880.0 133:179.0 135:29.0 136:5.0 137:25.0 142:23.0 143:98.0 145:236.0 146:32.0 148:40.0 149:92.0 150:14.0 151:20.0 159:48.0 171:13.0 173:12.0 176:19.0 185:40.0 187:53.0 195:1.0 196:10.0 200:36.0 202:12.0 205:33.0 216:10.0 219:5.0 226:7.0 227:15.0 231:24.0 235:4.0 241:33.0 243:42.0 247:17.0 258:1.0 275:1.0 289:17.0 292:22.0 296:7.0 307:2.0 313:20.0 321:14.0 327:5.0 329:4.0 340:10.0 341:15.0 343:6.0 346:3.0 348:5.0 353:22.0 365:6.0 366:1.0 374:6.0 376:6.0 378:8.0 381:14.0 390:5.0 395:7.0 396:29.0 397:228.0 398:125.0 399:53.0 406:16.0 411:7.0 412:37.0 413:47.0 414:5.0 426:25.0 433:13.0 435:10.0 457:4.0 461:15.0 470:14.0 475:9.0 477:9.0 487:7.0 492:15.0 HMDB00944 LMFA01010022 C08281 8215 UKMSUNONTOPOIO-UHFFFAOYSA-N CCCCN Aspartic acid 480387 232 79 87:91.0 96:51.0 97:57.0 98:86.0 99:100.0 100:3071.0 101:325.0 102:140.0 103:85.0 115:76.0 117:579.0 118:67.0 129:72.0 130:177.0 132:82.0 133:399.0 134:83.0 142:92.0 147:1028.0 148:289.0 149:74.0 160:33.0 163:47.0 164:28.0 173:22.0 174:51.0 188:319.0 189:76.0 190:42.0 202:314.0 203:31.0 204:79.0 216:94.0 218:511.0 219:116.0 220:18.0 232:2572.0 233:417.0 234:183.0 235:21.0 267:39.0 291:15.0 306:42.0 315:14.0 316:15.0 335:36.0 344:20.0 365:13.0 379:16.0 408:22.0 482:15.0 485:20.0 494:14.0 497:35.0 HMDB00191 C00049 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N C([C@@H](C(=O)O)N)O Ascorbic acid 672898 332 238 85:135.0 86:135.0 87:248.0 88:196.0 89:2251.0 90:375.0 93:178.0 94:27.0 95:496.0 97:119.0 98:172.0 99:591.0 101:524.0 103:2328.0 104:337.0 105:143.0 109:261.0 111:411.0 113:46.0 114:178.0 115:672.0 116:132.0 117:10603.0 118:841.0 119:893.0 121:54.0 122:44.0 123:190.0 125:19.0 126:59.0 127:410.0 128:196.0 131:1308.0 132:231.0 133:3873.0 134:556.0 135:442.0 136:83.0 137:62.0 139:81.0 140:1.0 141:157.0 142:744.0 143:700.0 144:82.0 145:57.0 146:50.0 147:19514.0 148:3661.0 149:2433.0 150:152.0 151:220.0 153:208.0 154:158.0 155:197.0 156:112.0 157:353.0 159:216.0 162:17.0 163:100.0 164:12.0 165:72.0 168:24.0 169:429.0 170:323.0 171:66.0 172:84.0 173:193.0 175:197.0 176:63.0 177:37.0 178:58.0 179:40.0 181:45.0 183:127.0 187:86.0 188:54.0 189:181.0 190:67.0 191:360.0 192:79.0 193:103.0 197:84.0 199:147.0 200:73.0 201:301.0 202:14.0 204:36.0 205:2659.0 206:590.0 207:356.0 208:64.0 209:71.0 210:37.0 211:98.0 212:22.0 214:88.0 215:715.0 216:151.0 217:362.0 219:146.0 220:33.0 221:636.0 222:161.0 223:45.0 224:7.0 227:67.0 228:52.0 230:23.0 231:110.0 232:64.0 234:27.0 235:28.0 236:29.0 237:14.0 242:66.0 243:214.0 244:125.0 245:73.0 246:28.0 247:47.0 248:29.0 250:33.0 252:13.0 254:42.0 255:29.0 257:242.0 258:289.0 259:370.0 260:198.0 261:75.0 262:33.0 267:18.0 268:8.0 269:78.0 271:85.0 275:48.0 276:36.0 277:19.0 282:26.0 285:60.0 287:14.0 288:22.0 294:37.0 296:17.0 297:24.0 298:38.0 299:53.0 300:11.0 301:29.0 303:316.0 304:324.0 305:286.0 306:106.0 307:62.0 308:25.0 311:23.0 314:27.0 315:49.0 317:61.0 319:56.0 320:26.0 323:18.0 324:24.0 329:8.0 330:75.0 331:480.0 332:4247.0 333:1407.0 334:376.0 335:36.0 337:43.0 343:35.0 345:378.0 346:188.0 350:25.0 354:48.0 357:22.0 358:46.0 359:337.0 360:139.0 361:205.0 362:97.0 363:45.0 371:23.0 374:391.0 382:27.0 394:7.0 395:28.0 398:8.0 408:33.0 410:15.0 415:21.0 419:87.0 421:42.0 422:33.0 425:31.0 437:25.0 438:8.0 447:39.0 448:36.0 449:145.0 451:35.0 462:12.0 473:41.0 475:30.0 499:18.0 HMDB0000044 C00072 54670067 CIWBSHSKHKDKBQ-JLAZNSOCSA-N C(=O)(NO)O Arachidonic acid 834339 91 6529 85:397.0 86:104.0 87:64.0 89:105.0 90:43.0 91:4416.0 92:1216.0 93:2782.0 94:1158.0 95:941.0 96:496.0 97:213.0 98:69.0 99:155.0 100:26.0 101:139.0 102:52.0 103:160.0 104:234.0 105:1843.0 106:1764.0 107:979.0 108:197.0 109:348.0 110:119.0 111:47.0 112:6.0 113:53.0 114:46.0 115:358.0 116:598.0 117:2905.0 118:489.0 119:1172.0 120:880.0 121:800.0 122:154.0 123:154.0 124:66.0 125:11.0 128:134.0 129:1503.0 130:371.0 131:1159.0 132:501.0 133:1103.0 134:337.0 135:386.0 136:136.0 137:43.0 139:53.0 140:38.0 141:160.0 142:156.0 143:220.0 144:187.0 145:645.0 146:235.0 147:136.0 148:78.0 149:122.0 150:537.0 151:70.0 153:4.0 154:17.0 155:92.0 157:326.0 158:257.0 159:257.0 160:128.0 161:262.0 162:153.0 163:36.0 164:85.0 165:8.0 166:10.0 167:13.0 168:43.0 169:161.0 170:19.0 171:260.0 172:15.0 173:185.0 174:60.0 175:293.0 176:125.0 177:106.0 178:22.0 181:24.0 182:17.0 183:114.0 185:58.0 187:150.0 188:68.0 189:78.0 190:56.0 193:1.0 196:9.0 197:63.0 201:121.0 203:100.0 204:39.0 207:15.0 211:42.0 215:50.0 216:30.0 217:21.0 222:18.0 238:56.0 239:20.0 240:7.0 258:121.0 259:43.0 272:29.0 278:3.0 279:3.0 281:1.0 305:18.0 308:15.0 315:5.0 322:6.0 326:13.0 327:3.0 330:1.0 346:1.0 359:2.0 367:1.0 401:4.0 467:7.0 HMDB01043 LMFA01030001 C00219 444899 YZXBAPSDXZZRGB-DOFZRALJSA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O Arachidic acid 856421 117 291 85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0 HMDB02212 LMFA01010020 C06425 10467 VKOBVWXKNCXXDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)O Arabitol 570685 217 17001 85:1293.0 86:336.0 87:2250.0 88:1800.0 89:10668.0 90:944.0 91:389.0 93:11.0 94:91.0 97:229.0 98:214.0 99:1575.0 100:556.0 101:9601.0 102:1764.0 103:111243.0 104:10199.0 105:5343.0 106:115.0 107:87.0 108:59.0 109:95.0 110:79.0 111:829.0 112:123.0 113:2239.0 114:485.0 115:2683.0 116:4353.0 117:51800.0 118:5071.0 119:3906.0 120:387.0 121:197.0 123:19.0 125:110.0 127:622.0 128:411.0 129:46607.0 130:5654.0 131:13360.0 132:1769.0 133:25763.0 134:3372.0 135:2256.0 136:197.0 137:23.0 139:22.0 140:44.0 141:466.0 142:751.0 143:4168.0 144:564.0 145:1516.0 146:260.0 147:112760.0 148:17968.0 149:11168.0 150:1297.0 151:457.0 152:70.0 153:660.0 154:61.0 155:1577.0 156:279.0 157:6491.0 158:912.0 159:2312.0 160:1891.0 161:1565.0 162:320.0 163:1420.0 164:263.0 165:170.0 167:21.0 168:53.0 169:337.0 170:614.0 171:927.0 172:118.0 173:501.0 174:243.0 175:2640.0 176:455.0 177:1620.0 178:196.0 179:160.0 180:70.0 181:39.0 182:49.0 183:110.0 184:48.0 185:153.0 186:33.0 187:163.0 188:123.0 189:15322.0 190:3329.0 191:9834.0 192:1723.0 193:839.0 194:88.0 195:77.0 197:6.0 199:56.0 200:10.0 201:463.0 202:310.0 203:5361.0 204:16421.0 205:37557.0 206:7923.0 207:4546.0 208:631.0 209:226.0 210:90.0 211:9.0 212:25.0 214:53.0 215:375.0 216:312.0 217:92975.0 218:22601.0 219:9811.0 220:1506.0 221:3554.0 222:843.0 223:515.0 224:56.0 225:33.0 227:50.0 229:1756.0 230:613.0 231:538.0 232:151.0 233:224.0 234:74.0 235:28.0 236:39.0 237:95.0 238:9.0 241:28.0 242:330.0 243:5833.0 244:1327.0 245:784.0 246:218.0 247:227.0 248:92.0 249:74.0 250:42.0 251:41.0 256:27.0 257:51.0 258:8.0 259:31.0 260:152.0 261:52.0 262:62.0 263:149.0 264:28.0 265:155.0 266:63.0 268:86.0 270:8.0 271:2.0 272:51.0 273:65.0 274:6.0 275:23.0 276:74.0 277:4819.0 278:1690.0 279:791.0 280:198.0 282:60.0 284:15.0 289:19.0 290:13.0 291:1908.0 292:665.0 293:346.0 294:28.0 295:16.0 299:5.0 303:50.0 304:35.0 305:732.0 306:1410.0 307:14566.0 308:4227.0 309:2017.0 310:389.0 311:93.0 312:11.0 317:1871.0 318:803.0 319:12154.0 320:3817.0 321:1814.0 322:262.0 323:98.0 324:15.0 327:19.0 329:8.0 331:36.0 332:1686.0 333:579.0 334:234.0 335:41.0 343:5.0 345:40.0 346:9.0 354:18.0 358:5.0 364:21.0 365:19.0 374:9.0 376:4.0 379:4.0 391:20.0 392:5.0 394:50.0 395:298.0 396:138.0 397:89.0 407:86.0 408:22.0 409:57.0 411:23.0 422:197.0 423:167.0 424:28.0 432:9.0 433:10.0 446:3.0 470:6.0 475:5.0 487:16.0 497:11.0 498:1.0 499:11.0 HMDB0000568 C01904 94154 HEBKCHPVOIAQTA-QWWZWVQMSA-N C(C[C@@H](C(=O)O)N)CC(=O)O Aminomalonate 455754 218 413 86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0 HMDB01147 C00872 100714 JINBYESILADKFW-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C alpha-Ketoglutarate 507392 198 294 85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 214:29.0 229:539.0 230:93.0 268:20.0 272:44.0 273:25.0 288:551.0 289:122.0 304:395.0 305:40.0 306:19.0 450:18.0 458:20.0 HMDB00208 C00026 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N C(CC(=O)O)C(=O)C(=O)O alpha-Aminoadipic acid 573295 260 125502 85:5171.0 86:2872.0 87:1853.0 88:805.0 89:1528.0 90:266.0 91:249.0 92:126.0 93:125.0 94:122.0 95:131.0 96:1290.0 97:581.0 98:6263.0 99:3004.0 100:22245.0 101:4204.0 102:2216.0 103:6429.0 104:717.0 105:691.0 106:54.0 107:157.0 108:1397.0 109:428.0 110:436.0 111:454.0 112:1270.0 113:1070.0 114:2235.0 115:12931.0 116:5935.0 117:5889.0 118:1058.0 119:1156.0 120:208.0 122:78.0 123:104.0 124:144.0 125:179.0 126:937.0 127:557.0 128:31549.0 129:30721.0 130:6109.0 131:8806.0 132:3177.0 133:8926.0 134:1583.0 135:853.0 136:143.0 137:108.0 138:335.0 139:247.0 140:389.0 141:417.0 142:1245.0 143:1149.0 144:608.0 145:1036.0 146:530.0 147:27436.0 148:4964.0 149:5016.0 150:646.0 151:380.0 152:393.0 153:184.0 154:4064.0 155:1122.0 156:1304.0 157:503.0 158:518.0 159:432.0 160:371.0 161:299.0 162:62.0 163:1222.0 164:226.0 165:101.0 168:379.0 169:185.0 170:5037.0 171:939.0 172:1788.0 173:588.0 174:1444.0 175:415.0 176:206.0 177:230.0 178:39.0 180:118.0 182:1359.0 183:309.0 184:164.0 186:171.0 187:125.0 188:1005.0 189:837.0 190:389.0 191:648.0 192:113.0 193:131.0 195:68.0 196:103.0 198:72.0 199:85.0 200:232.0 201:86.0 202:855.0 203:2392.0 204:1099.0 205:2197.0 206:518.0 207:380.0 212:122.0 213:28.0 214:69.0 215:204.0 216:527.0 217:33533.0 218:10537.0 219:3896.0 220:810.0 221:980.0 222:241.0 226:118.0 228:951.0 229:192.0 230:237.0 231:162.0 232:178.0 233:93.0 235:84.0 236:78.0 237:90.0 238:133.0 239:135.0 240:147.0 241:92.0 242:190.0 243:328.0 244:7338.0 245:1748.0 246:767.0 247:236.0 248:68.0 249:88.0 250:65.0 251:26.0 254:93.0 255:43.0 256:72.0 258:92.0 259:513.0 260:36204.0 261:8808.0 262:3440.0 263:592.0 264:96.0 271:45.0 272:2405.0 273:672.0 274:278.0 276:21.0 277:88.0 278:43.0 279:61.0 286:81.0 287:148.0 288:533.0 289:228.0 290:114.0 291:622.0 292:210.0 293:128.0 301:59.0 307:241.0 308:91.0 319:259.0 320:103.0 321:68.0 329:23.0 333:39.0 334:390.0 335:141.0 336:76.0 345:40.0 361:198.0 362:1308.0 363:600.0 364:269.0 365:52.0 376:88.0 377:651.0 378:257.0 379:138.0 380:70.0 397:33.0 458:53.0 472:15.0 494:19.0 C00956 92136 OYIFNHCXNCRBQI-BYPYZUCNSA-N CCCCCCCCCCCCCCCCOCC(CO)O Alanine 244189 116 2 85:3158.0 86:13644.0 87:4068.0 88:3439.0 89:983.0 90:196.0 91:253.0 93:372.0 94:6680.0 95:665.0 97:207.0 98:1020.0 99:805.0 100:24444.0 101:7141.0 102:7827.0 103:18348.0 104:1762.0 105:2019.0 107:860.0 110:602.0 112:751.0 113:917.0 114:4190.0 115:4871.0 116:395401.0 117:48488.0 118:16494.0 119:2692.0 120:172.0 127:1339.0 128:5915.0 129:862.0 130:2771.0 131:6829.0 132:2965.0 133:10359.0 134:1720.0 135:1132.0 136:81.0 142:62.0 143:39.0 144:1251.0 145:101.0 146:927.0 147:78930.0 148:12646.0 149:6222.0 150:478.0 151:105.0 158:147.0 160:155.0 161:51.0 167:26.0 172:139.0 174:823.0 175:285.0 176:139.0 178:14.0 188:186.0 190:14341.0 191:3102.0 192:1175.0 193:187.0 199:27.0 200:71.0 203:85.0 216:93.0 218:3500.0 219:651.0 220:269.0 223:21.0 229:19.0 230:13.0 232:73.0 233:81.0 234:29.0 242:26.0 261:24.0 271:29.0 277:32.0 282:19.0 288:15.0 301:22.0 303:30.0 304:32.0 308:16.0 318:26.0 319:31.0 328:24.0 334:37.0 338:19.0 340:31.0 342:29.0 343:17.0 355:18.0 359:33.0 360:27.0 366:25.0 367:47.0 370:28.0 373:46.0 376:15.0 386:28.0 387:21.0 388:33.0 391:42.0 396:20.0 398:12.0 399:25.0 404:33.0 410:40.0 413:31.0 415:13.0 416:30.0 418:30.0 420:30.0 422:42.0 423:18.0 425:19.0 427:22.0 432:36.0 434:48.0 446:16.0 447:34.0 449:29.0 451:15.0 461:22.0 463:16.0 464:21.0 471:24.0 495:27.0 498:30.0 HMDB00161 C00041 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N C([C@@H](C(=O)O)N)S Adipic acid 474435 111 125 85:2037.0 86:2852.0 87:703.0 88:641.0 89:904.0 90:27.0 91:64.0 92:167.0 93:122.0 94:58.0 95:60.0 96:79.0 97:441.0 99:4029.0 100:405.0 101:502.0 102:524.0 105:259.0 107:59.0 108:26.0 109:187.0 110:362.0 111:58622.0 112:3744.0 113:1086.0 114:171.0 115:1351.0 116:2824.0 117:11244.0 118:1055.0 119:703.0 120:50.0 123:10.0 124:19.0 125:208.0 126:57.0 128:229.0 129:9390.0 130:2687.0 131:1989.0 132:910.0 133:3866.0 134:574.0 135:363.0 136:36.0 137:28.0 139:134.0 140:91.0 141:22408.0 142:2976.0 143:1671.0 144:12.0 145:426.0 146:254.0 147:25012.0 148:3888.0 149:5613.0 150:383.0 151:303.0 152:35.0 154:141.0 155:180.0 157:2340.0 158:564.0 159:5456.0 160:659.0 161:232.0 162:24.0 163:64.0 164:48.0 166:40.0 167:18.0 170:81.0 171:29.0 172:8835.0 173:1327.0 174:429.0 175:115.0 177:33.0 181:23.0 183:89.0 184:59.0 185:7436.0 186:765.0 187:338.0 188:18.0 189:114.0 191:28.0 197:13.0 198:23.0 199:48.0 200:825.0 201:305.0 202:94.0 203:216.0 204:1408.0 205:327.0 206:103.0 207:55.0 211:18.0 213:19.0 215:387.0 216:72.0 217:1764.0 218:417.0 219:176.0 220:55.0 222:21.0 225:9.0 226:21.0 228:29.0 229:113.0 230:49.0 231:404.0 232:97.0 234:22.0 235:18.0 236:13.0 237:39.0 240:33.0 242:13.0 243:27.0 245:35.0 246:12.0 247:307.0 248:117.0 249:47.0 250:36.0 251:46.0 252:14.0 253:31.0 254:29.0 255:16.0 259:33.0 261:61.0 262:34.0 263:32.0 264:19.0 272:17.0 273:20.0 274:40.0 275:3283.0 276:745.0 278:61.0 284:31.0 286:15.0 288:16.0 290:49.0 291:28.0 292:40.0 297:26.0 298:39.0 304:22.0 307:23.0 310:16.0 314:31.0 315:21.0 316:32.0 318:37.0 321:28.0 322:22.0 323:26.0 324:33.0 325:17.0 327:23.0 328:36.0 329:33.0 330:27.0 332:22.0 333:26.0 335:32.0 336:29.0 342:11.0 343:15.0 345:14.0 348:24.0 349:20.0 350:32.0 354:29.0 359:37.0 361:17.0 363:13.0 364:26.0 365:35.0 369:24.0 373:26.0 374:22.0 375:13.0 377:43.0 380:30.0 382:15.0 387:26.0 389:23.0 391:38.0 392:15.0 393:42.0 398:31.0 400:17.0 406:24.0 407:18.0 408:33.0 411:29.0 413:39.0 417:38.0 421:20.0 423:28.0 424:17.0 426:34.0 427:20.0 428:20.0 430:18.0 432:15.0 435:15.0 436:12.0 437:36.0 438:25.0 439:30.0 441:14.0 444:42.0 446:28.0 448:19.0 450:25.0 455:27.0 456:32.0 458:27.0 460:28.0 461:19.0 462:27.0 465:14.0 467:38.0 468:29.0 470:25.0 472:17.0 474:10.0 475:20.0 476:36.0 478:18.0 483:35.0 484:30.0 485:36.0 486:15.0 488:31.0 490:28.0 492:37.0 493:26.0 494:18.0 495:44.0 496:28.0 497:23.0 499:33.0 HMDB00448 LMFA01170048 C06104 196 WNLRTRBMVRJNCN-UHFFFAOYSA-N C(CCC(=O)O)CC(=O)O Adenosine-5-monophosphate 1041375 315 26719 85:696.0 86:186.0 91:22.0 93:9.0 94:366.0 95:1191.0 97:483.0 98:151.0 99:737.0 101:1386.0 102:66.0 106:322.0 107:85.0 108:1903.0 109:373.0 111:385.0 112:345.0 113:986.0 114:85.0 115:885.0 116:368.0 119:38.0 120:49.0 121:622.0 123:185.0 125:488.0 126:42.0 127:526.0 129:4373.0 130:530.0 131:161.0 133:3619.0 134:404.0 135:4104.0 136:4066.0 137:529.0 138:164.0 139:179.0 140:1369.0 141:702.0 142:982.0 143:863.0 144:59.0 147:6219.0 148:1405.0 149:984.0 150:423.0 151:558.0 153:642.0 154:101.0 158:50.0 159:48.0 160:193.0 162:39.0 164:1615.0 165:562.0 167:201.0 168:62.0 169:24170.0 170:3114.0 171:2369.0 172:212.0 173:249.0 174:161.0 176:179.0 177:183.0 178:96.0 179:106.0 180:123.0 181:756.0 182:138.0 183:428.0 184:305.0 185:60.0 186:385.0 188:36.0 189:61.0 191:123.0 192:936.0 193:490.0 194:161.0 195:814.0 196:176.0 197:404.0 198:73.0 200:31.0 201:130.0 202:55.0 204:533.0 205:258.0 206:806.0 207:367.0 208:1403.0 209:309.0 210:101.0 211:4426.0 212:586.0 213:479.0 214:410.0 215:828.0 216:206.0 217:1332.0 218:335.0 219:94.0 220:95.0 221:2.0 223:17.0 224:7.0 225:877.0 226:100.0 227:975.0 228:46.0 229:90.0 230:5539.0 231:1669.0 232:687.0 233:140.0 234:725.0 235:122.0 236:193.0 237:58.0 238:80.0 240:131.0 241:82.0 242:44.0 243:3154.0 244:706.0 245:312.0 246:17.0 248:266.0 249:54.0 250:755.0 251:136.0 252:80.0 253:374.0 254:125.0 255:77.0 257:111.0 258:2969.0 259:780.0 260:425.0 261:126.0 262:339.0 263:222.0 264:164.0 265:1068.0 266:278.0 267:62.0 268:122.0 269:119.0 270:43.0 271:165.0 272:8.0 275:128.0 276:55.0 277:37.0 278:4.0 279:73.0 281:207.0 282:18.0 283:142.0 284:44.0 285:306.0 286:52.0 287:48.0 288:76.0 290:64.0 291:63.0 292:11.0 294:35.0 295:12.0 297:26.0 298:112.0 299:3521.0 300:1044.0 301:492.0 302:241.0 303:209.0 304:530.0 305:182.0 306:307.0 307:65.0 308:48.0 309:45.0 310:156.0 311:180.0 312:158.0 313:117.0 314:296.0 315:9442.0 316:2613.0 317:1237.0 318:262.0 319:188.0 320:109.0 321:75.0 322:1.0 324:9.0 325:50.0 327:141.0 328:73.0 329:51.0 330:12.0 331:16.0 333:47.0 334:56.0 335:26.0 336:41.0 337:80.0 338:45.0 342:43.0 343:64.0 344:20.0 345:20.0 351:59.0 352:46.0 354:6.0 355:128.0 356:16.0 357:33.0 359:85.0 361:206.0 362:138.0 363:37.0 367:73.0 368:19.0 369:41.0 370:5.0 371:360.0 372:124.0 373:100.0 374:3.0 376:5.0 377:19.0 378:111.0 380:37.0 381:35.0 382:789.0 383:353.0 384:112.0 385:55.0 387:66.0 388:23.0 391:21.0 393:126.0 394:733.0 395:313.0 396:95.0 397:23.0 400:8.0 401:68.0 402:28.0 404:25.0 407:27.0 408:31.0 409:104.0 410:46.0 411:67.0 412:65.0 415:34.0 416:41.0 417:1.0 418:15.0 419:10.0 423:5.0 426:5.0 429:89.0 438:10.0 444:17.0 445:5.0 446:27.0 447:22.0 449:3.0 451:21.0 455:2.0 460:50.0 463:46.0 465:1.0 472:19.0 474:12.0 478:8.0 480:21.0 486:2.0 489:18.0 492:16.0 497:5.0 HMDB00045 C00020 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N C1=CC(=CC=C1C[C@@H](C(=O)O)N)O Adenosine 918039 236 290 85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0 HMDB00050 C00212 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N C1=CNC(=O)C(=C1)O Adenine 646534 264 1764 85:258.0 92:26.0 93:169.0 98:13.0 99:241.0 100:98.0 102:99.0 104:48.0 110:149.0 111:262.0 112:6.0 116:64.0 122:1.0 124:60.0 126:21.0 129:21.0 130:276.0 137:10.0 138:43.0 139:12.0 144:218.0 148:39.0 149:1110.0 150:48.0 152:17.0 153:364.0 157:26.0 158:2.0 160:15.0 162:52.0 164:56.0 165:208.0 166:57.0 167:27.0 180:42.0 192:582.0 202:3.0 205:36.0 206:131.0 219:65.0 221:9.0 223:14.0 225:69.0 226:52.0 235:9.0 237:68.0 238:3.0 255:145.0 264:2576.0 265:565.0 266:248.0 278:7.0 279:415.0 280:50.0 282:57.0 292:9.0 293:27.0 309:145.0 425:12.0 447:1.0 470:29.0 481:9.0 HMDB00034 C00147 190 GFFGJBXGBJISGV-UHFFFAOYSA-N C1=NC2=C(N1)C(=NC=N2)N Acetophenone 238615 105 3524 86:906.0 88:164.0 89:151.0 90:168.0 91:361.0 93:122.0 100:74.0 101:78.0 105:13689.0 106:1307.0 107:1282.0 108:48.0 109:132.0 110:664.0 111:19.0 113:175.0 118:297.0 120:3526.0 121:255.0 122:31.0 123:5.0 124:44.0 130:1267.0 134:1971.0 135:186.0 136:84.0 137:138.0 140:164.0 143:283.0 144:14.0 146:236.0 151:431.0 152:157.0 153:77.0 154:24.0 155:143.0 164:6.0 167:4.0 170:21.0 173:13.0 179:24.0 184:501.0 186:37.0 199:285.0 203:30.0 207:37.0 208:47.0 212:19.0 213:2.0 217:31.0 219:40.0 220:41.0 224:34.0 226:15.0 240:10.0 244:350.0 245:20.0 246:8.0 248:34.0 252:4.0 256:1.0 262:78.0 263:23.0 266:4.0 268:22.0 269:9.0 272:8.0 274:24.0 277:1.0 281:16.0 282:27.0 292:19.0 299:19.0 300:28.0 303:19.0 307:10.0 308:9.0 310:12.0 314:15.0 317:1.0 322:4.0 338:5.0 340:49.0 347:15.0 354:13.0 370:14.0 374:1.0 379:22.0 381:17.0 388:20.0 392:9.0 394:2.0 400:29.0 408:21.0 409:1.0 412:9.0 418:5.0 422:10.0 424:6.0 428:2.0 431:8.0 433:5.0 437:52.0 443:6.0 450:7.0 451:1.0 465:28.0 473:19.0 487:1.0 497:23.0 HMDB0033910 C07113 7410 KWOLFJPFCHCOCG-UHFFFAOYSA-N C1CC(=O)N[C@@H]1C(=O)O 5-Methoxytryptamine 864466 174 284 86:1203.0 87:181.0 88:92.0 90:42.0 92:34.0 95:29.0 100:628.0 101:65.0 102:70.0 105:49.0 110:34.0 112:50.0 115:39.0 117:67.0 118:56.0 121:41.0 124:29.0 130:92.0 131:54.0 132:79.0 135:54.0 150:31.0 155:19.0 158:46.0 159:57.0 172:30.0 174:4979.0 175:869.0 176:366.0 202:87.0 204:33.0 205:32.0 206:13.0 211:21.0 212:12.0 217:34.0 218:39.0 222:50.0 223:29.0 225:17.0 228:24.0 231:36.0 233:36.0 235:29.0 240:7.0 244:38.0 246:20.0 260:95.0 261:44.0 267:15.0 270:27.0 272:50.0 274:24.0 276:36.0 278:15.0 280:17.0 283:31.0 289:34.0 290:113.0 291:28.0 296:43.0 298:23.0 302:42.0 312:38.0 316:31.0 321:30.0 324:32.0 325:60.0 332:26.0 338:33.0 340:19.0 344:30.0 345:47.0 348:48.0 352:31.0 353:35.0 354:20.0 355:65.0 356:13.0 359:32.0 361:66.0 366:25.0 369:53.0 374:38.0 376:22.0 378:53.0 379:20.0 382:25.0 383:25.0 384:20.0 385:41.0 388:19.0 392:13.0 399:22.0 402:23.0 403:53.0 407:44.0 412:30.0 414:29.0 419:40.0 421:63.0 422:43.0 427:48.0 428:38.0 433:19.0 434:39.0 436:29.0 437:34.0 438:32.0 449:77.0 451:20.0 453:17.0 454:36.0 457:28.0 459:33.0 462:28.0 466:19.0 467:28.0 468:34.0 480:20.0 481:21.0 482:35.0 488:44.0 491:37.0 500:34.0 HMDB04095 C05659 1833 JTEJPPKMYBDEMY-UHFFFAOYSA-N COC1=CC2=C(C=C1)NC=C2CCN 5'-deoxy-5'-methylthioadenosine 967036 236 21821 85:99.0 86:132.0 94:26.0 96:62.0 99:123.0 100:70.0 101:24.0 105:120.0 111:44.0 112:105.0 113:82.0 114:27.0 115:34.0 121:46.0 122:14.0 123:36.0 126:141.0 129:197.0 130:26.0 134:23.0 137:43.0 138:17.0 141:16.0 142:14.0 143:9.0 145:27.0 147:46.0 149:28.0 151:2.0 155:2.0 157:5.0 162:54.0 163:36.0 164:9.0 165:196.0 167:14.0 169:374.0 170:80.0 171:39.0 173:30.0 175:661.0 176:140.0 177:69.0 179:27.0 185:14.0 188:879.0 189:163.0 190:69.0 191:115.0 192:416.0 193:4.0 195:38.0 203:29.0 204:24.0 206:71.0 207:218.0 208:208.0 209:62.0 210:7.0 211:34.0 217:27.0 218:6.0 223:42.0 227:14.0 230:20.0 234:8.0 236:1235.0 237:221.0 238:8.0 241:12.0 245:58.0 246:10.0 249:71.0 251:23.0 254:19.0 257:6.0 266:12.0 274:15.0 277:2.0 278:6.0 281:58.0 283:29.0 288:12.0 291:3.0 292:1.0 295:10.0 298:11.0 299:10.0 321:10.0 327:34.0 328:31.0 341:25.0 342:1.0 346:2.0 351:5.0 360:1.0 363:17.0 365:3.0 373:10.0 375:7.0 376:2.0 389:9.0 401:3.0 406:26.0 414:16.0 416:1.0 427:14.0 429:6.0 430:3.0 439:12.0 447:19.0 451:18.0 452:7.0 454:9.0 455:10.0 457:13.0 475:8.0 487:1.0 488:6.0 491:13.0 492:8.0 493:5.0 494:28.0 498:10.0 500:28.0 HMDB01173 C00170 439176 WUUGFSXJNOTRMR-IOSLPCCCSA-N COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O 4-Hydroxyhippuric acid 784581 294 12284 92:132.0 95:144.0 106:27.0 107:57.0 109:177.0 110:119.0 112:79.0 116:94.0 118:2.0 120:138.0 121:266.0 125:30.0 127:1.0 128:65.0 130:360.0 131:6.0 132:2.0 133:2.0 138:62.0 142:74.0 144:311.0 145:9.0 146:155.0 150:278.0 151:84.0 155:63.0 156:534.0 157:3.0 158:10.0 160:20.0 163:27.0 173:18.0 177:36.0 178:19.0 192:2.0 193:6207.0 194:855.0 195:180.0 201:1.0 206:51.0 208:4.0 209:15.0 219:3.0 227:9.0 239:44.0 249:25.0 253:34.0 256:32.0 267:107.0 274:2.0 278:46.0 279:33.0 280:32.0 291:26.0 294:2105.0 295:573.0 296:124.0 297:15.0 309:14.0 317:96.0 324:87.0 325:33.0 327:95.0 339:244.0 341:90.0 370:17.0 395:3.0 396:13.0 401:13.0 402:8.0 406:7.0 454:16.0 455:11.0 469:68.0 470:3.0 476:21.0 HMDB0013678 151012 ZMHLUFWWWPBTIU-UHFFFAOYSA-N C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N 4-Hydroxybutyric acid 325027 233 85123 85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0 HMDB00710 LMFA01050006 C00989 10413 SJZRECIVHVDYJC-UHFFFAOYSA-N C(C(C(C(C(=O)O)O)O)O)O 4-Hydroxybenzoate 537925 223 34016 85:234.0 86:343.0 87:138.0 88:10.0 89:445.0 90:153.0 91:1213.0 92:426.0 94:40.0 95:138.0 97:24.0 99:110.0 100:926.0 102:103.0 103:924.0 104:382.0 105:205.0 107:273.0 108:181.0 109:237.0 110:52.0 111:54.0 112:151.0 113:137.0 114:118.0 115:619.0 116:25.0 117:1204.0 118:246.0 119:2.0 120:165.0 121:272.0 122:78.0 126:804.0 128:1.0 129:116.0 130:67.0 131:85.0 132:195.0 133:25.0 134:349.0 135:418.0 136:184.0 137:84.0 138:18.0 140:177.0 143:243.0 144:24.0 145:22.0 146:102.0 147:1669.0 148:27.0 149:544.0 150:150.0 151:315.0 153:6.0 155:105.0 156:84.0 157:117.0 158:5.0 160:51.0 161:5.0 163:60.0 168:39.0 169:15.0 170:45.0 171:255.0 172:32.0 173:40.0 175:77.0 176:14.0 177:94.0 178:10.0 179:323.0 180:75.0 181:25.0 182:69.0 184:172.0 185:24.0 186:1.0 188:11.0 189:142.0 190:115.0 191:10.0 192:1864.0 193:2811.0 194:522.0 195:263.0 199:182.0 202:40.0 204:182.0 205:67.0 206:37.0 207:148.0 208:12.0 210:26.0 212:34.0 215:125.0 216:23.0 218:2562.0 219:796.0 220:302.0 221:15.0 222:3.0 223:3496.0 224:788.0 225:234.0 226:45.0 228:18.0 230:64.0 231:335.0 232:148.0 233:18.0 235:12.0 236:5.0 237:28.0 241:46.0 242:40.0 243:21.0 244:1.0 245:2.0 246:4.0 248:25.0 252:32.0 256:159.0 258:158.0 259:186.0 261:146.0 263:2.0 266:142.0 267:3126.0 268:862.0 269:277.0 270:60.0 271:18.0 272:267.0 273:92.0 274:28.0 275:85.0 276:59.0 277:2.0 278:1.0 281:101.0 282:571.0 283:128.0 284:27.0 289:267.0 290:47.0 291:47.0 292:13.0 293:26.0 294:5.0 295:1.0 299:29.0 301:47.0 305:8.0 306:2.0 307:1.0 314:62.0 318:7.0 320:34.0 321:1.0 329:40.0 333:4.0 334:4.0 338:7.0 349:15.0 351:10.0 354:10.0 359:17.0 361:12.0 362:7.0 364:8.0 366:2.0 371:18.0 383:14.0 385:22.0 389:7.0 390:16.0 391:58.0 394:13.0 398:30.0 406:1.0 412:31.0 414:10.0 421:1.0 423:18.0 424:2.0 425:1.0 434:5.0 439:2.0 445:10.0 446:1.0 458:9.0 463:6.0 466:2.0 470:7.0 471:13.0 473:18.0 477:7.0 483:1.0 484:14.0 485:7.0 487:4.0 489:2.0 492:47.0 494:1.0 500:24.0 HMDB00500 C00156 135 FJKROLUGYXJWQN-UHFFFAOYSA-N C1=CC(=CC=C1C(=O)O)O 3-Hydroxypalmitic acid 774930 233 104418 85:352.0 87:92.0 88:53.0 91:242.0 93:193.0 95:752.0 96:217.0 97:1171.0 98:57.0 99:263.0 101:1676.0 102:193.0 103:806.0 104:70.0 109:304.0 110:38.0 111:545.0 113:159.0 115:268.0 117:1552.0 118:97.0 119:239.0 121:167.0 123:76.0 125:190.0 129:875.0 130:935.0 131:673.0 133:1543.0 134:176.0 135:260.0 137:50.0 139:70.0 143:774.0 144:83.0 145:150.0 146:16.0 147:9081.0 148:1240.0 149:1302.0 150:149.0 151:90.0 157:121.0 171:89.0 172:40.0 173:37.0 175:96.0 177:135.0 185:81.0 189:1468.0 190:246.0 191:580.0 192:127.0 193:49.0 199:55.0 203:93.0 204:422.0 205:76.0 208:38.0 215:36.0 217:800.0 218:191.0 219:123.0 231:35.0 233:3352.0 234:722.0 235:318.0 236:66.0 237:35.0 273:19.0 274:17.0 285:668.0 286:341.0 287:70.0 298:71.0 305:32.0 311:112.0 312:60.0 319:17.0 356:13.0 359:236.0 360:176.0 361:95.0 365:12.0 385:124.0 386:104.0 391:28.0 400:28.0 401:377.0 402:194.0 403:105.0 404:45.0 406:23.0 447:22.0 482:19.0 HMDB10734 LMFA01050366 15569776 CBWALJHXHCJYTE-OAHLLOKOSA-N C1CC[NH2+][C@H](C1)C(=O)[O-] 3-Hydroxybutyric acid 278829 191 46 85:450.0 87:771.0 88:5166.0 89:671.0 90:145.0 94:224.0 95:75.0 97:109.0 98:70.0 99:1234.0 101:2196.0 102:582.0 103:2032.0 105:352.0 109:157.0 113:55.0 115:2782.0 116:646.0 117:17448.0 118:1693.0 119:885.0 129:133.0 130:3251.0 131:2461.0 132:429.0 133:4316.0 134:935.0 135:236.0 136:26.0 139:19.0 141:18.0 142:263.0 143:1572.0 144:186.0 145:164.0 147:38986.0 148:6470.0 149:3551.0 150:327.0 151:91.0 157:79.0 158:121.0 159:51.0 161:46.0 162:28.0 163:78.0 167:15.0 173:27.0 175:66.0 176:15.0 177:926.0 178:175.0 179:84.0 182:29.0 185:19.0 189:691.0 190:166.0 191:7197.0 192:1064.0 193:399.0 194:65.0 195:26.0 196:20.0 197:18.0 198:17.0 199:42.0 203:31.0 204:421.0 205:179.0 206:57.0 209:49.0 210:17.0 213:20.0 214:14.0 216:36.0 217:168.0 218:245.0 219:77.0 220:52.0 221:26.0 224:24.0 225:13.0 228:17.0 231:54.0 233:2391.0 234:505.0 235:151.0 236:32.0 244:14.0 247:40.0 248:25.0 249:28.0 258:17.0 276:15.0 278:17.0 282:36.0 283:16.0 285:22.0 287:22.0 290:24.0 291:26.0 295:19.0 296:19.0 298:19.0 307:17.0 309:21.0 315:12.0 316:16.0 317:16.0 330:30.0 335:20.0 345:16.0 348:20.0 368:13.0 370:20.0 376:20.0 378:16.0 381:13.0 395:16.0 398:16.0 402:13.0 405:29.0 408:22.0 411:18.0 428:16.0 433:13.0 436:37.0 437:16.0 438:32.0 439:13.0 440:13.0 442:12.0 445:14.0 448:14.0 449:13.0 452:24.0 453:16.0 454:13.0 455:23.0 456:21.0 457:18.0 458:22.0 459:27.0 461:17.0 466:19.0 467:23.0 469:31.0 478:22.0 481:21.0 483:31.0 484:16.0 490:23.0 491:25.0 492:31.0 494:25.0 496:21.0 498:13.0 500:22.0 HMDB00011 LMFA01050243 C01089 92135 WHBMMWSBFZVSSR-GSVOUGTGSA-N C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C 3,6-anhydro-D-galactose 588886 231 102714 85:192.0 86:135.0 87:64.0 88:217.0 89:4369.0 90:296.0 91:328.0 92:63.0 93:171.0 94:173.0 95:2021.0 96:291.0 97:94.0 98:608.0 99:333.0 100:613.0 101:2506.0 102:326.0 103:4816.0 104:494.0 105:1735.0 106:197.0 107:96.0 108:60.0 109:30.0 110:66.0 111:435.0 112:245.0 113:287.0 114:68.0 115:458.0 116:580.0 117:2812.0 118:407.0 119:583.0 121:215.0 122:64.0 123:123.0 124:59.0 125:104.0 126:952.0 127:256.0 128:211.0 129:666.0 130:92.0 131:1314.0 132:201.0 133:4904.0 134:464.0 135:416.0 137:76.0 138:13.0 139:173.0 140:123.0 141:91.0 142:8329.0 143:1466.0 144:307.0 145:124.0 146:19.0 147:8079.0 148:1189.0 149:694.0 150:73.0 151:29.0 153:111.0 154:58.0 156:138.0 157:95.0 158:116.0 159:102.0 160:51.0 161:56.0 162:28.0 163:346.0 164:33.0 166:59.0 167:546.0 168:144.0 169:430.0 170:278.0 171:26.0 172:144.0 173:89.0 174:98.0 175:117.0 179:36.0 180:52.0 181:128.0 182:20.0 183:10.0 184:70.0 185:81.0 186:14.0 187:11.0 188:7.0 189:237.0 190:91.0 191:407.0 192:84.0 194:34.0 195:99.0 196:85.0 197:4.0 198:49.0 199:733.0 200:354.0 201:576.0 202:79.0 203:19.0 204:278.0 205:1083.0 206:213.0 207:110.0 210:47.0 211:54.0 212:102.0 213:79.0 214:57.0 215:8.0 216:58.0 217:1059.0 218:154.0 219:91.0 220:16.0 225:181.0 226:103.0 227:96.0 228:43.0 230:47.0 231:15504.0 232:2690.0 233:844.0 234:88.0 239:8.0 241:36.0 242:34.0 243:307.0 244:81.0 245:39.0 254:26.0 255:32.0 257:169.0 258:47.0 259:35.0 268:23.0 269:51.0 271:98.0 273:154.0 274:29.0 277:58.0 279:13.0 284:52.0 285:79.0 286:34.0 287:36.0 291:14.0 299:45.0 300:12.0 301:14.0 307:182.0 308:64.0 309:30.0 311:6.0 315:390.0 316:210.0 317:92.0 319:10.0 323:16.0 324:10.0 327:9.0 330:29.0 331:63.0 333:149.0 334:9.0 335:17.0 336:24.0 339:25.0 343:16.0 346:12.0 358:20.0 360:23.0 361:10.0 370:15.0 373:23.0 374:10.0 375:24.0 376:8.0 381:12.0 384:15.0 387:15.0 398:14.0 403:18.0 404:36.0 405:186.0 406:86.0 407:76.0 410:17.0 421:108.0 422:40.0 423:18.0 424:20.0 443:24.0 444:16.0 445:13.0 455:10.0 457:13.0 459:15.0 460:15.0 466:18.0 486:13.0 487:11.0 498:15.0 C06474 16069996 WZYRMLAWNVOIEX-BGPJRJDNSA-N CCCCCCCCCCCCC[C@H](CC(=O)O)O 2-Monoolein 941794 129 84531 85:232.0 87:211.0 88:58.0 89:445.0 91:823.0 92:128.0 93:916.0 94:354.0 95:1224.0 96:388.0 97:243.0 98:63.0 99:217.0 101:1656.0 102:154.0 103:14217.0 104:1223.0 105:902.0 107:335.0 108:145.0 109:395.0 110:153.0 111:102.0 112:25.0 113:248.0 114:23.0 115:284.0 116:221.0 117:652.0 119:259.0 120:34.0 121:300.0 122:28.0 123:125.0 124:65.0 125:21.0 128:32.0 129:8919.0 130:1155.0 131:1582.0 132:109.0 133:1180.0 134:82.0 135:308.0 136:101.0 137:66.0 138:42.0 141:9.0 143:150.0 144:28.0 145:197.0 146:107.0 147:4502.0 148:866.0 149:642.0 150:101.0 151:59.0 157:56.0 159:111.0 161:30.0 163:305.0 164:82.0 166:22.0 167:21.0 169:17.0 171:88.0 172:29.0 173:49.0 174:36.0 175:226.0 176:47.0 177:151.0 178:61.0 188:32.0 189:151.0 190:22.0 191:500.0 192:29.0 194:22.0 201:220.0 202:33.0 203:711.0 204:235.0 205:92.0 208:52.0 213:17.0 215:58.0 217:521.0 218:939.0 219:486.0 220:174.0 221:28.0 222:25.0 225:21.0 237:32.0 241:19.0 244:47.0 246:28.0 255:18.0 261:24.0 262:71.0 263:43.0 264:29.0 265:12.0 270:19.0 271:7.0 276:15.0 280:14.0 281:57.0 309:20.0 311:18.0 322:12.0 326:16.0 336:12.0 337:99.0 338:34.0 341:28.0 351:16.0 367:42.0 370:14.0 387:23.0 397:19.0 408:176.0 409:75.0 410:12.0 412:25.0 413:19.0 427:27.0 429:17.0 430:24.0 447:16.0 469:18.0 471:26.0 474:15.0 477:18.0 481:17.0 483:34.0 484:40.0 485:15.0 486:17.0 500:23.0 HMDB11537 LMGL01010024 5319879 UPWGQKDVAURUGE-KTKRTIGZSA-N CCCCCCCC/C=CCCCCCCCCCC(=O)O 2-Hydroxyvaleric acid 309587 131 25922 85:783.0 86:12.0 89:96.0 95:343.0 99:185.0 101:10.0 110:16.0 113:33.0 115:380.0 116:57.0 117:78.0 127:85.0 130:28.0 131:2537.0 132:259.0 133:199.0 147:2527.0 148:299.0 149:168.0 189:23.0 200:55.0 204:42.0 205:87.0 247:159.0 HMDB01863 LMFA01050007 98009 JRHWHSJDIILJAT-UHFFFAOYSA-N C([C@H](C([C@@H](CO)O)O)O)O 2-Hydroxyglutaric acid 506306 247 2000 85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0 HMDB0059655 LMFA01050483 C02630 43 HWXBTNAVRSUOJR-UHFFFAOYSA-N C(CC(=O)O)C(C(=O)O)O 2-Hydroxybutanoic acid 258161 131 40 86:245.0 87:1207.0 89:112.0 95:545.0 97:102.0 99:553.0 101:976.0 103:517.0 104:78.0 112:23.0 113:68.0 114:20.0 115:1186.0 116:223.0 117:711.0 125:24.0 129:273.0 131:25648.0 132:2895.0 133:3706.0 134:1175.0 137:61.0 138:29.0 139:26.0 143:727.0 144:93.0 145:26.0 147:22332.0 148:3774.0 149:2177.0 150:118.0 151:24.0 169:35.0 175:94.0 184:455.0 189:64.0 190:978.0 191:270.0 192:77.0 195:16.0 205:1662.0 206:222.0 207:96.0 219:95.0 224:24.0 233:523.0 278:50.0 292:17.0 310:24.0 356:14.0 364:21.0 448:28.0 452:19.0 484:38.0 LMFA01050342 C05984 440864 AFENDNXGAFYKQO-VKHMYHEASA-N [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O 2-Aminobutyric acid 285825 130 160842 85:2349.0 86:7340.0 87:2626.0 88:1175.0 89:967.0 93:154.0 94:231.0 95:643.0 96:816.0 98:6012.0 99:1182.0 100:17704.0 101:5509.0 102:2953.0 103:8799.0 104:770.0 105:1178.0 107:62.0 109:384.0 111:91.0 112:296.0 113:378.0 114:7166.0 115:3812.0 116:1978.0 117:3932.0 118:356.0 119:558.0 120:162.0 126:773.0 128:1855.0 129:1466.0 130:243176.0 131:34789.0 132:12476.0 133:8893.0 134:1271.0 135:699.0 136:84.0 142:5833.0 143:972.0 144:647.0 145:233.0 146:492.0 147:41839.0 148:6784.0 149:3728.0 150:408.0 151:77.0 158:882.0 159:122.0 160:303.0 163:230.0 172:112.0 174:423.0 175:226.0 187:83.0 188:296.0 198:43.0 202:188.0 204:9006.0 205:2665.0 206:933.0 210:65.0 214:111.0 216:144.0 217:124.0 218:3427.0 219:663.0 220:181.0 232:1389.0 233:341.0 234:89.0 249:77.0 250:59.0 263:33.0 297:32.0 306:66.0 311:39.0 312:54.0 316:51.0 322:53.0 323:51.0 324:44.0 329:42.0 332:48.0 336:52.0 344:46.0 345:45.0 350:54.0 361:40.0 375:43.0 392:52.0 395:46.0 397:36.0 400:53.0 404:32.0 425:46.0 428:52.0 449:54.0 453:40.0 455:62.0 461:33.0 C02721 6657 QWCKQJZIFLGMSD-UHFFFAOYSA-N CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O 2,5-Dihydroxypyrazine 397526 241 2254 85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O 1-Monostearin 959214 203 648 85:2387.0 86:245.0 88:342.0 89:880.0 90:108.0 91:126.0 93:404.0 94:183.0 95:2259.0 96:306.0 97:2167.0 98:609.0 99:768.0 100:91.0 101:4087.0 102:436.0 103:4290.0 104:462.0 105:416.0 106:95.0 107:246.0 108:39.0 109:1410.0 110:130.0 111:1003.0 112:196.0 113:337.0 114:74.0 115:511.0 116:2218.0 117:3517.0 118:444.0 119:328.0 120:48.0 121:179.0 122:22.0 123:677.0 124:97.0 125:278.0 128:153.0 129:4761.0 130:996.0 131:2479.0 132:1067.0 133:2217.0 134:366.0 135:390.0 137:389.0 138:44.0 140:36.0 141:62.0 142:48.0 143:132.0 144:21.0 145:1358.0 146:585.0 147:8437.0 148:1355.0 149:1287.0 150:106.0 151:213.0 152:31.0 153:62.0 154:67.0 155:39.0 157:46.0 159:222.0 161:118.0 163:186.0 165:78.0 168:39.0 170:44.0 171:40.0 173:78.0 174:83.0 175:475.0 176:82.0 179:44.0 181:37.0 183:27.0 184:60.0 185:84.0 187:437.0 188:383.0 189:106.0 190:63.0 191:77.0 198:18.0 201:383.0 202:70.0 203:2423.0 204:447.0 205:1247.0 206:248.0 207:102.0 211:31.0 213:17.0 215:20.0 216:30.0 217:68.0 218:316.0 219:178.0 220:47.0 228:30.0 230:40.0 234:40.0 237:73.0 241:25.0 243:54.0 251:42.0 257:130.0 258:51.0 259:24.0 260:21.0 267:771.0 268:141.0 275:27.0 297:20.0 328:21.0 333:33.0 334:17.0 341:170.0 351:31.0 355:19.0 358:15.0 370:24.0 380:18.0 398:147.0 399:2124.0 400:966.0 401:249.0 407:25.0 412:39.0 413:48.0 414:17.0 415:14.0 427:13.0 433:21.0 436:26.0 439:15.0 444:20.0 446:19.0 448:17.0 451:12.0 453:19.0 467:18.0 473:28.0 481:13.0 484:14.0 486:17.0 487:129.0 489:52.0 490:21.0 491:18.0 493:15.0 495:18.0 500:14.0 LMGL01010003 D01947 24699 VBICKXHEKHSIBG-UHFFFAOYSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O 1-Monopalmitin 901749 129 2070 85:11049.0 86:1066.0 87:1727.0 88:2503.0 89:4332.0 90:546.0 91:849.0 93:1712.0 94:656.0 95:11870.0 96:1156.0 97:8236.0 98:3082.0 99:3966.0 100:546.0 101:20046.0 102:2216.0 103:20674.0 104:2095.0 105:2096.0 106:183.0 107:1123.0 108:131.0 109:6523.0 110:712.0 111:3012.0 112:681.0 113:1739.0 114:217.0 115:2374.0 116:10634.0 117:15865.0 118:1742.0 119:1613.0 120:72.0 121:1202.0 122:204.0 123:3774.0 124:386.0 125:1683.0 126:303.0 127:616.0 128:109.0 129:21091.0 130:3960.0 131:10125.0 132:4681.0 133:12652.0 134:1737.0 135:1655.0 136:141.0 137:1775.0 138:262.0 139:720.0 140:149.0 141:273.0 142:131.0 143:661.0 144:135.0 145:6877.0 146:2613.0 147:38549.0 148:6200.0 149:5049.0 150:588.0 151:943.0 152:150.0 153:288.0 154:112.0 155:265.0 156:152.0 157:214.0 158:56.0 159:886.0 160:239.0 161:366.0 162:169.0 163:802.0 164:213.0 165:475.0 166:30.0 167:76.0 168:77.0 169:198.0 170:48.0 171:294.0 172:71.0 173:412.0 174:405.0 175:2465.0 176:394.0 177:348.0 178:135.0 179:168.0 180:110.0 181:96.0 182:35.0 183:128.0 184:53.0 185:206.0 186:105.0 187:3094.0 188:1500.0 189:796.0 190:136.0 191:423.0 192:125.0 193:134.0 194:78.0 195:107.0 199:163.0 200:58.0 201:1672.0 202:313.0 203:11522.0 204:2125.0 205:6323.0 206:1184.0 207:669.0 208:66.0 210:61.0 211:38.0 213:111.0 215:337.0 216:74.0 217:325.0 218:1342.0 219:659.0 220:209.0 221:490.0 222:146.0 224:36.0 227:21.0 229:172.0 230:57.0 236:37.0 237:282.0 238:135.0 239:6840.0 240:1347.0 241:281.0 242:70.0 243:535.0 244:93.0 245:73.0 246:37.0 247:61.0 249:37.0 255:63.0 256:31.0 257:520.0 258:103.0 260:50.0 261:40.0 262:30.0 263:121.0 264:53.0 268:53.0 269:79.0 270:45.0 271:154.0 272:105.0 273:77.0 274:44.0 275:143.0 276:87.0 278:109.0 279:29.0 283:56.0 284:49.0 285:228.0 286:109.0 287:103.0 289:37.0 290:68.0 291:106.0 292:86.0 293:64.0 295:68.0 296:45.0 297:28.0 299:134.0 300:56.0 301:71.0 302:55.0 303:60.0 304:68.0 305:86.0 307:64.0 308:72.0 310:42.0 311:218.0 312:88.0 313:861.0 314:289.0 315:160.0 316:94.0 319:64.0 321:46.0 327:97.0 328:90.0 330:38.0 331:84.0 333:52.0 334:44.0 336:56.0 337:67.0 338:52.0 341:141.0 342:144.0 346:38.0 348:28.0 352:30.0 354:61.0 355:94.0 360:50.0 361:49.0 363:69.0 368:31.0 369:57.0 370:548.0 371:12602.0 372:5969.0 373:1566.0 374:284.0 375:117.0 376:49.0 379:60.0 383:49.0 384:114.0 386:38.0 387:99.0 391:41.0 393:51.0 399:29.0 401:172.0 402:52.0 403:47.0 404:73.0 412:31.0 421:39.0 423:25.0 426:30.0 445:40.0 447:39.0 450:16.0 455:30.0 458:125.0 459:549.0 460:443.0 461:108.0 462:83.0 463:44.0 464:41.0 465:31.0 467:38.0 468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0 LMGL01010001 C01885 14900 QHZLMUACJMDIAE-UHFFFAOYSA-N COP(=O)(O)O 1-Monoolein 952623 129 7508 85:574.0 86:56.0 87:709.0 88:73.0 89:747.0 90:78.0 91:856.0 92:154.0 93:1294.0 94:580.0 95:2736.0 96:562.0 97:1409.0 98:812.0 99:402.0 100:65.0 101:4011.0 102:484.0 103:7050.0 104:595.0 105:742.0 106:156.0 107:791.0 108:155.0 109:1114.0 110:270.0 111:672.0 112:115.0 113:214.0 114:24.0 115:456.0 116:1288.0 117:2529.0 118:273.0 119:379.0 120:122.0 121:917.0 122:237.0 123:624.0 124:165.0 125:190.0 127:105.0 128:15.0 129:10793.0 130:1722.0 131:2720.0 132:784.0 133:2163.0 134:261.0 135:824.0 136:158.0 137:284.0 138:34.0 139:78.0 140:2.0 141:18.0 142:156.0 143:199.0 144:19.0 145:681.0 146:562.0 147:7007.0 148:1077.0 149:1116.0 150:262.0 151:249.0 152:108.0 153:87.0 156:61.0 157:106.0 158:28.0 159:173.0 160:98.0 161:233.0 162:63.0 163:367.0 164:112.0 165:149.0 166:28.0 169:41.0 171:120.0 172:27.0 173:170.0 174:161.0 175:336.0 176:52.0 177:89.0 178:31.0 179:93.0 180:10.0 181:3.0 183:15.0 184:1.0 185:19.0 186:42.0 187:207.0 188:242.0 189:208.0 190:42.0 191:97.0 193:66.0 194:18.0 199:32.0 200:49.0 201:1328.0 202:207.0 203:2252.0 204:921.0 205:1105.0 206:237.0 207:206.0 208:60.0 209:24.0 213:17.0 215:234.0 216:23.0 217:264.0 218:232.0 219:379.0 220:133.0 221:116.0 223:11.0 227:21.0 228:8.0 229:36.0 230:42.0 235:14.0 237:158.0 241:8.0 242:13.0 243:91.0 244:100.0 245:48.0 246:64.0 247:33.0 248:26.0 249:17.0 250:9.0 252:6.0 255:71.0 257:448.0 258:120.0 259:27.0 261:4.0 262:146.0 263:59.0 264:57.0 265:373.0 266:56.0 267:57.0 271:48.0 272:13.0 273:18.0 283:20.0 285:25.0 286:22.0 287:33.0 288:24.0 289:3.0 292:3.0 293:3.0 297:8.0 298:4.0 299:13.0 300:38.0 303:2.0 305:138.0 306:15.0 307:95.0 308:54.0 310:25.0 311:27.0 313:60.0 314:82.0 315:24.0 319:59.0 320:9.0 321:5.0 322:1.0 325:7.0 328:34.0 329:4.0 335:7.0 337:26.0 339:103.0 340:22.0 341:95.0 345:5.0 346:2.0 347:30.0 355:51.0 357:1.0 359:20.0 363:9.0 366:12.0 368:18.0 373:3.0 375:2.0 382:24.0 384:7.0 387:9.0 395:186.0 396:101.0 397:795.0 398:323.0 399:91.0 400:13.0 401:7.0 403:5.0 408:108.0 409:66.0 410:106.0 411:37.0 429:8.0 443:2.0 455:1.0 461:16.0 464:6.0 472:2.0 475:54.0 478:4.0 479:1.0 483:40.0 484:35.0 485:87.0 486:52.0 487:55.0 489:6.0 HMDB0094684 LMGL01010005 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)O 1,5-Anhydroglucitol 633603 217 209168 85:8076.0 87:8514.0 88:4105.0 89:11826.0 91:2299.0 93:1315.0 97:9162.0 99:7502.0 101:39453.0 103:19594.0 104:9922.0 105:4488.0 107:1196.0 112:683.0 113:13185.0 114:2377.0 115:20033.0 116:21845.0 117:18727.0 118:2184.0 119:10738.0 126:1063.0 128:3432.0 129:44263.0 130:15890.0 131:24830.0 134:12410.0 135:7684.0 136:682.0 140:166.0 141:1645.0 143:8913.0 144:3126.0 145:2858.0 147:130247.0 148:26087.0 149:41692.0 150:5200.0 151:2682.0 152:518.0 153:1114.0 154:896.0 156:1442.0 157:5081.0 159:373.0 160:691.0 161:2579.0 165:205.0 168:896.0 172:695.0 175:5275.0 179:781.0 181:107.0 182:1419.0 183:12131.0 189:3467.0 190:2480.0 191:31448.0 192:2523.0 193:6313.0 194:929.0 195:375.0 197:107.0 199:195.0 203:3558.0 204:9374.0 205:3040.0 206:3176.0 208:778.0 209:309.0 212:172.0 216:388.0 217:90581.0 218:16460.0 219:16941.0 221:4078.0 222:966.0 225:175.0 229:1025.0 230:1773.0 231:11273.0 232:2414.0 235:481.0 236:153.0 238:79.0 242:87.0 243:3857.0 245:7835.0 246:2671.0 247:1371.0 249:153.0 251:116.0 253:55.0 257:14510.0 259:19672.0 261:2094.0 263:253.0 266:170.0 271:1236.0 275:558.0 278:202.0 281:74.0 282:84.0 289:82.0 293:226.0 294:46.0 296:88.0 299:133.0 303:319.0 305:2161.0 306:1728.0 307:985.0 308:692.0 309:259.0 319:2018.0 320:1073.0 321:577.0 322:30.0 325:71.0 331:869.0 332:1106.0 333:724.0 335:322.0 336:203.0 350:1038.0 351:415.0 354:57.0 355:97.0 356:62.0 358:47.0 363:1229.0 368:35.0 374:52.0 375:152.0 381:72.0 390:45.0 406:61.0 411:44.0 416:30.0 421:42.0 426:64.0 438:181.0 439:45.0 441:61.0 444:65.0 446:45.0 448:51.0 451:47.0 452:261.0 453:135.0 454:91.0 458:24.0 462:20.0 470:50.0 488:69.0 HMDB02712 C07326 64960 MPCAJMNYNOGXPB-SLPGGIOYSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O 1,3-Dihydroxypyridine 444696 240 133655 95:77.0 110:56.0 122:33.0 124:105.0 133:127.0 137:151.0 138:175.0 152:375.0 153:46.0 155:24.0 167:137.0 168:1389.0 169:153.0 170:51.0 182:28.0 183:19.0 205:101.0 211:39.0 213:18.0 220:23.0 237:34.0 238:31.0 240:3303.0 241:791.0 242:305.0 247:22.0 250:15.0 252:21.0 255:1210.0 256:227.0 283:20.0 286:17.0 290:30.0 297:21.0 298:16.0 309:15.0 317:21.0 334:20.0 335:21.0 336:8.0 337:16.0 342:12.0 345:22.0 359:14.0 374:25.0 383:34.0 390:17.0 395:19.0 399:10.0 407:21.0 421:22.0 439:14.0 462:12.0 464:15.0 470:8.0 471:8.0 478:14.0 490:17.0 493:34.0 495:7.0 497:16.0 28115 GGOZGYRTNQBSSA-UHFFFAOYSA-N [H+].C(C[C@@H](C(=O)[O-])N)CN 1,2,4-Benzenetriol 521803 239 26704 85:1133.0 87:801.0 88:613.0 89:323.0 90:201.0 91:4251.0 92:550.0 93:2640.0 94:75.0 95:856.0 96:293.0 97:2058.0 98:1945.0 99:1192.0 102:257.0 103:4006.0 104:998.0 105:3856.0 106:458.0 107:1359.0 108:659.0 109:1498.0 110:602.0 111:733.0 112:2965.0 113:841.0 114:144.0 115:1465.0 116:550.0 117:1017.0 118:106.0 119:3737.0 120:807.0 121:962.0 122:372.0 123:430.0 124:258.0 126:4.0 130:103.0 131:2962.0 132:707.0 133:11164.0 134:1658.0 135:2676.0 136:999.0 137:3279.0 138:628.0 139:221.0 140:189.0 141:210.0 142:8.0 143:632.0 144:75.0 145:257.0 147:10517.0 148:2074.0 149:3755.0 150:733.0 151:1358.0 152:598.0 153:1363.0 154:225.0 156:223.0 157:633.0 158:183.0 160:222.0 161:514.0 162:228.0 163:684.0 164:274.0 165:1489.0 166:466.0 167:865.0 168:61.0 172:177.0 175:19.0 176:7.0 177:842.0 178:319.0 179:5083.0 180:1099.0 181:1504.0 182:381.0 183:2772.0 184:688.0 185:58.0 186:86.0 189:117.0 191:282.0 192:6.0 193:1828.0 194:280.0 195:753.0 196:890.0 197:325.0 198:47.0 200:16.0 202:52.0 205:187.0 207:444.0 208:597.0 209:1388.0 210:789.0 211:7927.0 212:2114.0 213:1029.0 214:70.0 217:2080.0 218:644.0 219:108.0 221:23.0 222:96.0 223:1009.0 224:636.0 225:320.0 226:126.0 227:125.0 228:225.0 230:134.0 231:73.0 232:88.0 233:100.0 234:86.0 236:26.0 237:947.0 238:521.0 239:60960.0 240:13014.0 241:5690.0 242:797.0 243:263.0 244:148.0 248:35.0 249:188.0 250:40.0 251:303.0 252:338.0 253:686.0 254:6795.0 255:1578.0 256:694.0 257:224.0 259:42.0 260:280.0 261:74.0 263:48.0 267:637.0 268:299.0 269:463.0 270:244.0 271:56.0 272:52.0 275:3.0 276:8.0 277:34.0 278:8.0 281:262.0 282:139.0 283:282.0 288:3.0 289:36.0 290:38.0 293:54.0 296:14.0 297:116.0 300:240.0 301:95.0 302:348.0 303:144.0 304:46.0 305:346.0 306:96.0 309:22.0 310:56.0 311:357.0 312:183.0 313:2.0 314:46.0 315:86.0 316:7.0 318:19.0 320:5.0 323:95.0 324:18.0 325:1748.0 326:638.0 327:2062.0 328:768.0 329:210.0 330:56.0 331:65.0 333:10.0 337:147.0 338:26.0 339:11.0 341:1024.0 342:28229.0 343:10270.0 344:4850.0 345:1091.0 346:147.0 347:59.0 355:1.0 357:14.0 358:21.0 362:4.0 370:6.0 378:34.0 379:55.0 380:22.0 393:41.0 396:19.0 397:10.0 401:1.0 410:1.0 413:4.0 418:21.0 424:9.0 425:4.0 426:4.0 432:4.0 433:2.0 442:1.0 443:2.0 448:5.0 470:5.0 473:25.0 477:25.0 487:8.0 488:19.0 489:23.0 491:12.0 496:17.0 HMDB0124831 C02814 10787 GGNQRNBDZQJCCN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)O METABOLITES_END #END