#METABOLOMICS WORKBENCH ckaminsky_20240202_074329 DATATRACK_ID:4623 STUDY_ID:ST003066 ANALYSIS_ID:AN005022 PROJECT_ID:PR001912 VERSION 1 CREATED_ON February 7, 2024, 11:40 am #PROJECT PR:PROJECT_TITLE Heritability of RBC metabolites: baseline correlation of metabolites and markers PR:PROJECT_TITLE of RBC health and stability PR:PROJECT_SUMMARY The goal of this study was to examine the genetic heritability of metabolites PR:PROJECT_SUMMARY and to identify metabolites, present immediately after blood draw, that were PR:PROJECT_SUMMARY highly correlated with red blood cells (RBCs) ex vivo survival. PR:INSTITUTE University of Iowa PR:LAST_NAME Raife PR:FIRST_NAME Thomas PR:ADDRESS 1685 Highland Ave. Madison, WI 53705 PR:EMAIL traife@wisc.edu PR:PHONE (608)-265-8492 #STUDY ST:STUDY_TITLE Heritability of RBC metabolites: baseline correlation of metabolites and markers ST:STUDY_TITLE of RBC health and stability ST:STUDY_SUMMARY The goal of this study was to examine the genetic heritability of metabolites ST:STUDY_SUMMARY and to identify metabolites, present immediately after blood draw, that were ST:STUDY_SUMMARY highly correlated with red blood cells (RBCs) ex vivo survival. Extreme ST:STUDY_SUMMARY longevity in humans is known to be a heritable trait. In a well-established twin ST:STUDY_SUMMARY erythrocyte metabolomics and proteomics database, we identified the longevity ST:STUDY_SUMMARY factor spermidine and a cluster of correlated molecules with high heritability ST:STUDY_SUMMARY estimates. Erythrocyte spermidine is 82% heritable and significantly correlated ST:STUDY_SUMMARY with 59 metabolites and 22 proteins. Thirty-eight metabolites and 19 proteins ST:STUDY_SUMMARY were >20% heritable, with a mean heritability of 61% for metabolites and 49% for ST:STUDY_SUMMARY proteins. Correlated metabolites are concentrated in energy metabolism, redox ST:STUDY_SUMMARY homeostasis, and autophagy pathways. Erythrocyte mean cell volume (MCV)−an ST:STUDY_SUMMARY established heritable trait−was consistently negatively correlated with the ST:STUDY_SUMMARY top 25 biomolecules most strongly correlated with spermidine, indicating that ST:STUDY_SUMMARY smaller MCVs are associated with higher concentrations of spermidine and ST:STUDY_SUMMARY correlated molecules. ST:INSTITUTE University of Iowa ST:LAST_NAME Raife ST:FIRST_NAME Thomas ST:ADDRESS 1685 Highland Ave. Madison WI 53705 ST:EMAIL traife@wisc.edu ST:PHONE (608)-265-8492 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - 1699475 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699476 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699477 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699478 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699479 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699480 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699481 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699482 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699483 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699484 Genotype:DZ SUBJECT_SAMPLE_FACTORS - 1699485 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699486 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699487 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699488 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699489 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699490 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699491 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699492 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699493 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699494 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699495 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699496 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699497 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699498 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699499 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699500 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699501 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699502 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699503 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699504 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699505 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699506 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699507 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699508 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699509 Genotype:MZ SUBJECT_SAMPLE_FACTORS - 1699510 Genotype:MZ #COLLECTION CO:COLLECTION_SUMMARY This study utilized a previously reported twin study database comprising CO:COLLECTION_SUMMARY metabolomics and proteomics of erythrocytes in adult twins. The study was CO:COLLECTION_SUMMARY approved by the Human Subjects office of The University of Iowa Carver College CO:COLLECTION_SUMMARY of Medicine. Written informed consent was obtained from all participating CO:COLLECTION_SUMMARY subjects. Subjects qualified for participation by meeting criteria for CO:COLLECTION_SUMMARY autologous blood donation according to standard operating procedures of The CO:COLLECTION_SUMMARY University of Iowa DeGowin Blood Center. Five dizygotic (DZ) and 13 monozygotic CO:COLLECTION_SUMMARY (MZ) twin pairs participated in this study, but twin pairs were not required to CO:COLLECTION_SUMMARY donate samples concurrently. Standard health history and demographic information CO:COLLECTION_SUMMARY was obtained at the time of enrollment and informed consent. Whole venous blood CO:COLLECTION_SUMMARY (EDTA, Vacutainer® purple top blood collection tube, 8 ml) collected from CO:COLLECTION_SUMMARY participants prior to blood donation was centrifuged at 500 × g for 5 min, CO:COLLECTION_SUMMARY followed by removal of the plasma and buffy coat. RBCs were washed twice with CO:COLLECTION_SUMMARY cold isotonic saline solution. After washing, a 30 μl aliquot of the packed red CO:COLLECTION_SUMMARY blood cells (pRBCs) was removed for complete blood count (CBC) analysis (Sysmex CO:COLLECTION_SUMMARY XE-2100™ Automated Hematology System, Sysmex Corp). A 100 μl aliquot of pRBCs CO:COLLECTION_SUMMARY was lysed with 900 μl of nanopure water. Samples were thoroughly mixed and CO:COLLECTION_SUMMARY stored at −80 °C prior to proteomic and metabolomic analyses. CO:SAMPLE_TYPE Erythrocytes #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The sample preparation process was carried out using the automated MicroLab SP:SAMPLEPREP_SUMMARY STAR® system from Hamilton Company. Recovery standards were added prior to the SP:SAMPLEPREP_SUMMARY first step in the extraction process for QC purposes. Sample preparation was SP:SAMPLEPREP_SUMMARY conducted using a proprietary series of organic and aqueous extractions to SP:SAMPLEPREP_SUMMARY remove the protein fraction while allowing maximum recovery of small molecules. SP:SAMPLEPREP_SUMMARY The resulting extract was divided into two fractions; one for analysis by LC and SP:SAMPLEPREP_SUMMARY one for analysis by GC. Samples were placed briefly on a TurboVap® (Zymark) to SP:SAMPLEPREP_SUMMARY remove the organic solvent. Each sample was then frozen and dried under vacuum. SP:SAMPLEPREP_SUMMARY Samples were then prepared for the appropriate instrument, either LC/MS or SP:SAMPLEPREP_SUMMARY GC/MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Combined GC/LC: Results not separable into separate LC and GC data. CH:CHROMATOGRAPHY_TYPE Combined GC/LC CH:INSTRUMENT_NAME Thermo-Finnigan Trace DSQ (GC); Waters Acquity (LC) CH:COLUMN_NAME Combined GC/LC CH:SOLVENT_A - CH:SOLVENT_B - CH:FLOW_GRADIENT - CH:FLOW_RATE - CH:COLUMN_TEMPERATURE - CH:METHODS_FILENAME Instrumentation_details.txt #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Instrumentation_details.txt #MS MS:INSTRUMENT_NAME Thermo Velos LTQ Orbitrap; Thermo Trace DSQ MS:INSTRUMENT_TYPE Other MS:MS_TYPE Other MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Combined GC/LC analysis. Results not separable into GC and LC data. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS area under curve MS_METABOLITE_DATA_START Samples 1699475 1699476 1699477 1699478 1699479 1699480 1699481 1699482 1699483 1699484 1699485 1699486 1699487 1699488 1699489 1699490 1699491 1699492 1699493 1699494 1699495 1699496 1699497 1699498 1699499 1699500 1699501 1699502 1699503 1699504 1699505 1699506 1699507 1699508 1699509 1699510 Factors Genotype:DZ Genotype:DZ Genotype:DZ Genotype:DZ Genotype:DZ Genotype:DZ Genotype:DZ Genotype:DZ Genotype:DZ Genotype:DZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ Genotype:MZ 1,2-propanediol 1436559 7593886 3272397 3556824 5849526 11559277 7178392 14109492 5315347 11791858 14405951 9578614 6238076 13052728 9893130 5644562 26980070 26905622 23767946 21834962 11517837 4707981 4681153 4641111 4650641 15156865 3924913 13544552 15157023 17984186 3957334 8099587 11726874 12019442 10429187 16779414 1,5-anhydroglucitol (1,5-AG) 821166 895087 529617 2163846 944134 1537773 410145 662230 227875 925572 920513 1310475 721167 2602443 991713 1068363 1299185 1084969 621995 832777 1071645 1041845 2319423 1811473 1212523 731822 1798957 1739597 909883 1383165 702117 651753 830146 1013241 1194232 1097625 1,6-anhydroglucose 63622 91733 88314 116530 32565 159076 30589 23692 89184 23083 51361 97708 46686 34087 94634 43862 38050 27068 161597 44955 81890 30375 10-heptadecenoate (17:1n7) 88807 46058 50032 106537 59751 79847 127283 106530 71810 64109 42487 79083 37070 109188 62759 64567 88174 78298 65465 59145 54224 73579 57165 47736 84952 52188 49908 43696 64668 92468 44548 47835 75529 68455 58663 63839 13-HODE + 9-HODE 105738 72617 64805 105691 54238 122650 104248 90690 77907 49202 70098 79478 46777 182977 54291 69068 84093 87017 87129 88641 56597 66937 49392 43506 101241 69015 57054 44186 77112 94468 39560 29884 95288 80360 79636 53111 1-arachidonoylglycerophosphocholine (20:4n6)* 20514 18353 67902 19680 25619 28793 48620 67893 6080 16114 12757 16799 94691 45710 53024 28005 56251 34429 32335 25166 23523 46439 44733 28268 18043 48483 60910 27394 26850 9589 16431 32476 65853 30029 9319 1-arachidonoylglycerophosphoethanolamine* 128581 245657 112916 358343 148119 103643 334616 311477 174444 136739 170919 125279 177602 354006 374706 333869 159142 353377 228706 155311 155122 141152 214963 227924 315059 277507 332139 254060 146359 201830 112829 134790 189960 373119 174475 149038 1-arachidonoylglycerophosphoinositol* 48378 23671 18332 23921 24986 38113 15447 13378 40197 15468 19112 47872 9335 30505 30454 66402 25022 17543 18025 27499 30685 20419 52540 31864 39006 14001 14253 10001 20326 31170 21662 35358 35828 25927 32912 21132 1-docosahexaenoylglycerophosphoethanolamine* 24483 41329 42459 83106 37586 34202 51754 37390 31900 39425 39577 38054 22527 112797 98896 53462 65630 73833 51632 47828 38726 50957 66524 72486 64998 88536 46813 41751 53633 41419 28584 42690 41017 67346 44386 14560 1-linoleoylglycerophosphocholine (18:2n6) 16229 19831 44575 15097 43288 69479 67638 29350 33500 42193 18950 15063 15564 78831 19534 7315 22604 26134 10148 35200 1-linoleoylglycerophosphoethanolamine* 23809 43278 14193 105531 25906 22570 75925 156180 60384 18433 28888 27652 21360 96005 56618 68301 36572 109644 68313 34643 38037 27625 36359 45570 34150 32869 69409 54996 31775 36334 25648 24799 36977 45439 30970 29898 1-oleoylglycerophosphocholine (18:1) 25816 48822 36461 19233 32389 62652 17705 16215 61878 48334 35749 18384 70565 13430 53998 1-oleoylglycerophosphoethanolamine 67543 91545 57079 206315 78157 31925 171632 205025 81132 56043 54585 55812 60983 205376 174126 121031 83562 272083 151332 70361 55014 62790 85852 80595 151625 146685 185119 151891 72424 73091 44134 38467 86883 184700 68495 59048 1-oleoylplasmenylethanolamine* 11797 8295 8637 79960 26777 10839 36785 79830 15528 6576 16541 12447 63750 22099 17075 20241 58644 72950 30566 8742 9603 18812 17195 23101 46104 32540 46842 13440 19699 13449 18130 19750 68030 14156 11262 1-palmitoylglycerophosphocholine (16:0) 574696 234619 594743 1725616 615378 375750 1198163 1995036 1018678 407179 527339 641921 605414 1369075 1292675 1287076 489288 1574017 993309 605705 841748 806629 685591 798592 269544 620962 1616899 1666795 900524 625138 471893 392888 603882 1279915 669725 542398 1-palmitoylglycerophosphoethanolamine 40343 53084 64121 154705 71293 31002 137713 166560 60378 52632 35645 57290 63739 206292 156742 105848 54704 168466 75187 54966 45077 49359 59037 47823 111458 128255 133303 121365 78609 63617 43964 40323 80558 163466 60226 38596 1-palmitoylplasmenylethanolamine* 18028 23844 18124 90131 35383 22901 43403 107431 34909 16262 17582 34778 17414 109397 83074 45534 27745 102829 89819 43426 22919 25114 43517 31589 74577 75869 52138 79594 28494 38012 24958 34711 37072 88691 32420 18772 1-stearoylglycerophosphocholine (18:0) 86197 163945 60598 242057 60547 36409 63662 97826 96641 52948 80594 43137 108531 51993 102354 31222 106322 24431 62942 70531 59785 204590 49466 23620 26561 111259 50825 118400 48825 54848 24437 31162 284008 48573 28143 1-stearoylglycerophosphoethanolamine 58123 56428 39651 239758 79281 30154 83409 306601 68495 32161 48939 52733 46249 128115 79167 69399 112323 286785 121464 80096 65702 68399 53778 70906 92331 171690 202857 233718 88796 71376 48326 49793 40380 198260 70498 63806 1-stearoylglycerophosphoinositol 30072 51848 42079 66778 39966 39513 54777 69604 43697 23432 43013 49205 24842 117713 55836 63416 45411 61663 44190 36298 33947 35262 38484 37364 72661 50240 38005 49383 41658 48477 34930 36913 57642 66332 41915 38215 1-stearoylglycerophosphoserine* 106684 226899 157545 168327 351499 111424 220509 134780 178219 120357 114682 119363 171092 299184 417518 260796 324228 311612 187573 139301 135951 146417 171864 135209 277371 140896 280034 259041 128380 94571 113600 109736 246457 333960 177807 136403 1-stearoylplasmenylethanolamine* 48503 65055 34172 59194 75729 39536 62983 56889 65484 37334 44277 56855 53387 246156 158903 102413 89090 37383 101130 91197 61122 59294 75894 66756 106717 113943 54647 101699 55211 136085 63935 76003 87699 119703 49096 40301 2,3-diphosphoglycerate 358561 204649 223874 607599 260288 386111 260098 371652 302412 365605 675692 540592 229888 681453 147132 174647 408699 589386 462702 406322 304341 452763 281592 457989 336713 402333 183547 102380 520909 389111 161764 98908 341333 338307 275840 229370 2-aminobutyrate 673046 1070994 514772 915404 839477 821044 478744 309929 458084 532840 571024 727191 303137 818168 426253 695961 811868 869978 577914 618520 355609 287226 934795 1063801 773936 302503 456753 730866 364729 510081 764998 572527 717018 504458 1216026 615818 2-aminooctanoate 15095 24675 31637 15461 17156 30356 23270 37472 22163 10628 21009 29948 16021 62135 17880 22830 9070 19847 21427 21745 12734 19518 16097 17162 15566 9131 16506 33129 17272 20150 17860 11454 2-arachidonoylglycerophosphocholine* 4539 17653 12917 9362 7277 16611 30538 8059 11605 8201 5739 11095 10054 5801 8117 11335 10216 6291 9779 10300 19317 2-arachidonoylglycerophosphoethanolamine* 49898 31053 50615 162512 55145 44458 61636 156291 33695 53967 52642 65217 63851 145008 61888 64329 40772 205770 78118 51700 73580 64556 37753 92638 76388 150169 139382 126168 59864 66268 50484 69459 68089 128929 53498 55186 2-docosahexaenoylglycerophosphoethanolamine* 9055 9907 12269 34379 18035 11523 9781 17171 10242 11718 14183 6069 33000 14121 11019 20736 36355 21990 17575 21075 11902 10867 29595 17406 34858 26154 22699 21099 26481 16026 20964 13773 27088 11224 2-ethylhexanoate (isobar with 2-propylpentanoate) 7728 7310 6890 5185 9109 13038 12470 7808 4031 5728 6090 2-hydroxyacetaminophen sulfate* 3582 46706 3752 2-hydroxybutyrate (AHB) 298614 361321 206832 763540 532905 508066 397809 175975 359115 398708 278941 673382 239951 626537 218788 299852 285751 310032 315848 282943 215330 348818 873535 503109 306540 191610 260707 288998 246926 376866 247595 279193 607420 351408 865804 355411 2-hydroxyglutarate 53559 42049 102931 78745 56959 49767 44468 73344 97210 111267 104336 73846 54790 63206 92336 76352 46532 83123 54456 77667 80649 86742 108203 72858 82349 64751 54196 37977 77438 47038 66932 40797 45930 72762 77222 55108 2-hydroxyhippurate (salicylurate) 44077 75639 3246 5354 2-hydroxyibuprofen 5906 18124 4394 2-linoleoylglycerophosphocholine* 30280 65425 24194 47015 27732 23574 40020 33735 23067 24155 22071 73576 34384 40941 26107 38767 119624 42237 22527 24387 33721 26511 26152 20913 51140 23817 2-linoleoylglycerophosphoethanolamine* 21539 59040 37221 45606 17568 27684 45532 55169 28189 30360 21605 32281 65372 19808 41232 15033 69139 27875 22021 66747 46844 87435 33605 20015 36040 46289 16824 37769 33610 30292 68272 16207 2-methoxyacetaminophen sulfate* 5495 11317 2-methylbutyrylcarnitine (C5) 36728 43924 21583 32003 27552 19566 21768 25986 16882 18556 38106 29457 8504 16405 37746 47214 34117 17912 26187 18744 34755 39325 20847 30107 43198 26567 23618 16993 18012 43647 32290 37844 40054 2-oleoylglycerophosphocholine* 150378 107289 21598 18635 30907 55223 21397 21767 55592 40681 57765 19231 51838 180926 57760 20925 81241 82789 51651 36224 89165 70812 46450 2-oleoylglycerophosphoethanolamine* 18368 19668 17029 70955 26746 9856 42181 68612 19346 19962 19543 21319 26694 45433 31962 20928 27291 131169 37329 17627 20652 23338 19931 29317 39612 73575 63430 44003 23033 24955 10881 20125 24289 58280 21055 23707 2-palmitoylglycerophosphocholine* 48511 33856 44946 150283 76182 52266 117951 182295 118783 50277 43985 56322 63115 189637 108994 119327 60424 160908 81506 58139 91438 86994 77740 82933 28136 65199 135460 152543 89813 70776 58263 39455 77449 118582 68392 57210 2-palmitoylglycerophosphoethanolamine* 10819 9644 30065 13212 8401 22374 31117 11407 8332 8078 9129 13642 28630 18448 19311 8835 31949 10108 12610 11134 15835 9076 4916 13349 25552 20862 17818 7996 9219 8793 15894 25251 12453 10377 3-(4-hydroxyphenyl)lactate 35061 33276 16681 26936 32330 16473 25463 32166 28422 20036 17890 18935 34633 21386 23828 29089 18668 39232 24308 28879 30758 15917 25189 24560 16008 12601 23529 18962 21465 10427 20622 18646 33014 34681 41998 27673 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 2722 2744 5575 2704 6863 3969 6015 14630 15749 2341 3572 3-dehydrocarnitine* 177568 290656 112018 282888 143330 217159 69040 115960 318934 253031 210328 316311 214381 179463 114573 134376 256879 295847 220997 215421 203191 210622 186611 157537 198972 146891 505956 365649 194964 153715 254832 228668 235959 143083 188157 202516 3-hydroxybutyrate (BHBA) 258011 147831 158794 255284 242690 1441731 492748 157562 248976 165512 211748 9975683 114549 497444 198837 145252 281945 462776 190705 161500 133121 169041 648665 143377 238002 143166 179913 183345 152949 873877 223960 107852 403859 231871 223185 139238 3-indoxyl sulfate 26231 13726 13936 18816 34459 57883 9389 63348 53539 11145 25398 14580 10652 116740 12475 8472 30741 93467 21541 15051 10722 21947 8639 38446 49937 73885 21389 29138 36579 34364 32766 29581 27533 25425 16488 11529 3-methyl-2-oxobutyrate 6804 4912 4792 9195 8171 6713 5103 5982 9811 5903 6232 5236 11925 4499 5939 4500 6012 4138 3755 6372 11739 8075 6061 6069 9963 8626 4916 5541 4177 6600 6307 4563 3-methyl-2-oxovalerate 10988 6078 9644 17987 13422 11202 7854 13573 15224 7507 10348 8117 6373 29145 6736 7810 6795 6952 9029 9555 5349 9582 14773 11967 10500 4992 11597 9162 8601 7739 6332 5732 14912 14305 9628 6512 3-methylhistidine 5452 23959 12689 6312 11171 10621 5233 11940 5862 40423 12211 6485 11590 8236 29223 6976 5620 28222 4487 31082 9883 38776 7548 4431 8385 4347 9909 7055 3-phosphoglycerate 240352 195251 209598 255899 162020 342317 92215 201861 115240 220758 433216 281634 130617 235688 217999 162596 258409 230025 162473 233446 188090 206593 138424 197663 283578 270974 73380 110782 289135 364966 194556 181519 216207 255925 296718 151841 4-acetamidophenol 758819 339758 100859 4-acetaminophen sulfate 40911 156336 31700 4-androsten-3beta,17beta-diol disulfate 1* 4188 6528 3808 5074 17528 14394 24985 3164 4531 5124 16870 2790 3473 3240 3705 3864 5044 5911 5842 5712 4648 8995 11275 3283 4502 2516 3981 5040 5009 4-ethylphenylsulfate 7821 13083 2947 3453 4-hydroxyphenylpyruvate 5395 1717 3549 2815 3473 2318 3023 2908 2758 2443 1816 4672 6468 4878 3412 2753 2101 4289 6616 1982 2683 1591 3533 2591 4-methyl-2-oxopentanoate 15898 12694 15129 26914 25900 20293 15351 21278 31905 16849 16004 17343 11123 44039 14299 11871 26580 14231 15808 18349 8048 16064 22396 22117 21860 12303 18744 16243 12912 13572 14511 11629 24218 21179 14448 11873 4-vinylphenol sulfate 14970 27610 5997 8854 54385 6869 6450 5823 5738 3304 5439 12387 18885 8188 5-oxoproline 117545 157134 91406 215017 228588 202793 173504 190531 167137 142026 84242 215648 179697 139952 200603 155957 190254 107668 106266 140562 244160 192556 291479 192147 146150 138393 161821 49678 169425 79952 222713 187835 312366 270624 316797 215911 6-phosphogluconate 18381 23773 101572 163398 39500 68147 40784 29872 47689 22126 184761 75731 16224 24102 20789 18518 44733 22146 9272 57322 20000 16772 19509 12270 7-alpha-hydroxycholesterol 39391 53973 65204 35021 34771 23368 49016 37427 51493 45128 38493 26973 46938 55414 54617 54472 21687 77459 37309 38722 32069 34737 43483 21121 67260 52974 55334 43497 29528 34574 27633 17122 55516 56375 40958 29845 7-beta-hydroxycholesterol 69135 80104 84937 69688 46449 56903 60147 54050 98801 98947 68795 41924 98911 86783 117578 83414 45422 129625 61711 69681 40029 78886 106395 47263 114206 96014 76288 72573 60254 38283 35552 33504 83273 98979 70742 56828 7-ketocholesterol 9876 13006 11043 13163 14082 5881 9676 17708 7994 7135 17362 25268 26199 6213 11748 11087 3835 10296 19749 23551 18262 10555 13930 11416 3450 5348 21431 11240 20264 8998 acetylcarnitine 1253047 1389493 842727 1092030 943194 655945 945907 820698 1063253 897314 1499288 1567523 663308 504869 880204 614172 1150932 1640687 1517687 1440007 1022148 772768 1195986 1126539 940535 764473 1899783 2055158 1134917 913876 881754 819441 1295363 1188305 1552687 1656532 adenosine 10030 3291 14211 7118 6922 10033 6640 6748 10416 5788 12340 4071 7296 5083 4610 3161 4024 4540 9860 6715 6982 11308 9400 10889 2915 5432 13483 15924 10419 10808 3771 3127 6950 8472 13191 18383 adenosine 5'-diphosphate (ADP) 13244 11846 12322 15008 11029 17435 27431 16751 163448 123907 46108 54446 13648 36438 13450 31414 18912 78251 37430 29702 44521 91329 45007 30720 16609 16398 215897 75084 122498 36954 7650 11961 18645 19865 8573 37217 adenosine 5'-monophosphate (AMP) 1256733 740521 2246278 1824901 959590 1764432 1483986 1501375 2158095 1297206 1812707 1058282 1210347 1706510 1217739 1107946 892638 1953689 1717214 1342908 1783590 2019037 2185666 1859276 621668 1137731 2628965 3257505 1830485 1840513 579132 402340 1461455 1901369 1516236 2504017 adrenate (22:4n6) 1135595 725035 571697 367768 982952 654516 311348 995148 1948402 1171830 1318808 2417223 1303470 312251 1136045 589164 1337288 627557 1033432 3067818 1832442 1388527 1201528 591187 1065162 140712 345296 553556 1054966 879347 1314537 1354821 1104035 578031 1383429 1745379 alanine 20514054 31266788 24389462 31222042 29244180 20295646 19045090 29612408 22778220 26864398 22914336 28792906 27055772 30657916 23845858 28536318 51430524 22396332 25100880 29671680 26691774 24508228 20881256 25041818 35297500 26831082 21282042 22665260 27983718 17042238 28151494 29491254 27188788 24469640 23092560 18669914 alanylglutamate 17063 23198 11335 16686 55068 47755 12131 33589 13531 55526 11072 62989 23881 37390 18673 53459 74915 29539 17076 18395 57155 49172 28847 27773 27830 60529 14809 9764 17047 10867 64439 63159 44366 36145 15365 14663 alanylhistidine 4610 7415 8110 9506 9816 6084 8941 6984 3740 12773 33549 11697 4367 9160 10073 3745 5438 alanylisoleucine 12639 16594 7875 8382 10143 12603 15606 9964 7260 18405 10071 19991 11593 14307 50507 62809 62175 12719 10079 14782 9879 9957 5643 6101 53896 25730 3418 3633 12683 6702 6094 10622 14766 6365 6437 7088 alanylleucine 58357 13936 18001 42175 65972 26073 45649 75025 44180 50190 23313 45372 128364 241327 187855 59010 23924 36792 35595 36829 16054 113613 54446 10438 37785 46524 71301 24635 23793 36121 alanylphenylalanine 4849 4166 10476 6150 3480 7917 15186 56273 10374 4878 3587 18736 9131 2789 7271 alanyltryptophan 3494 2968 4395 11352 2499 3943 3381 alanylvaline 13432 58179 25503 17690 12902 13868 41918 11183 22838 21648 26204 74361 83819 132668 26659 24162 23316 23347 24454 10620 56760 23913 22961 16106 30106 20596 20667 17067 20745 13968 allantoin 57138 103742 46630 101240 94526 40859 108928 82794 40924 59489 26232 29507 52602 112627 55608 52969 53888 94799 37236 55584 63133 3796 28203 41722 112587 128230 75467 73474 53463 26223 37283 39090 82366 113808 66101 63290 alpha-hydroxyisovalerate 121294 156280 106584 76186 126859 110350 193787 134705 259098 126077 112990 89116 57023 111634 74891 119095 61378 83596 74617 57744 87518 122897 101118 96154 84353 99452 155277 141785 91152 73843 79186 106782 108520 82069 88599 47370 alpha-ketoglutarate 11624 26744 44711 11215 21840 6004 14799 16577 8012 7808 25922 2224 14793 5004 7600 3760 3154 13564 35436 14003 3877 14187 8317 8878 14812 13841 alpha-tocopherol 23549 7581 9307 12221 7054 15851 20345 20731 20224 16966 27870 32962 37468 28255 18410 21430 29410 14277 43039 22990 8218 13450 23405 23656 17355 20803 9395 14886 16338 androsterone sulfate 31886 6129 8364 36209 34035 44232 27367 41593 80662 12211 31518 35264 6808 76438 15822 18272 4003 2707 32086 35709 10062 24892 44167 47031 8533 2503 28866 29203 4718 8403 20632 6648 12365 11914 9431 arabinose 19266 46707 30307 18730 28789 23529 33350 31666 31027 26960 27886 17320 20905 37329 11921 12965 arabitol 10476 7271 12072 42830 14306 10632 23335 13287 18896 18870 10534 20780 14362 22617 20244 42427 21448 27634 28526 15654 14398 13992 25380 17188 22728 14071 11271 14656 16500 8922 18603 9991 16119 26842 15713 23970 arabonate 16223 23756 34068 133999 47846 37168 16652 54555 74507 42488 30736 50351 49164 55679 67021 108244 28945 52599 40089 35722 61750 27086 69758 55579 29278 51501 32439 26981 36888 18285 74746 39869 43371 36367 30226 25850 arachidonate (20:4n6) 696045 901824 542773 583192 611957 724742 268179 575373 629414 370402 442611 578108 342035 754427 510792 658479 1221060 349013 815349 664536 555524 773905 850847 703426 1565684 270648 379947 419885 712726 911823 562548 630642 1194799 698003 896105 477654 arginine 322194 497741 376105 637690 524294 476442 213861 918519 339632 600915 367204 610570 320046 515776 358945 373108 638812 1715760 305487 293878 482796 337334 212720 322849 1030732 944394 539718 570179 433115 394415 881760 560023 503679 361835 285815 191984 arginylphenylalanine 3188 17942 3772 asparagine 828382 1175180 1096637 1599823 1486192 1100458 564877 806999 472224 1278889 883722 1224225 1166100 1590782 776910 911917 2146622 797450 1083225 933312 1562219 1243182 730680 969186 1528828 949032 826226 1004210 1213116 972745 1005832 1555635 1028226 963209 958122 722229 asparagylleucine 3487 3830 6533 3098 3102 5648 2848 5858 4007 9652 10789 29847 4917 5521 26939 12009 5322 2824 asparagylvaline 5940 19034 4168 7829 12571 7164 4302 5077 4468 14782 3999 14641 16323 6242 11042 13789 59550 15950 8852 8379 9954 5767 5215 4175 18058 12799 4974 12753 4377 9479 16335 5790 6393 8794 aspartate 8983767 11462722 2029997 5384006 5643123 4444140 2269380 3915264 692577 4490468 3125464 6593768 5309177 6896127 4068324 5779169 9955628 8149143 4042590 3259104 8895660 4657802 4791480 2729910 8024758 4514539 2315852 3003733 5418898 3066228 16176813 16167169 5904120 6179653 6168533 4974255 beta-alanine 202432 141764 130457 138116 134356 87641 66682 85325 227717 152264 71256 124140 161615 149871 151880 181653 177055 90411 195728 212733 173794 128422 159171 187927 67935 57914 116101 138979 205178 78483 132274 198023 178831 121136 134984 127336 betaine 483739 644823 376902 802618 649337 550398 380762 562260 1011718 399814 519600 839128 526034 492315 422724 663695 472301 748173 587270 616733 942784 764728 909120 677673 296937 219860 635965 579902 452674 384654 820098 820701 859487 740421 728864 753329 beta-sitosterol 17332 42034 17401 61726 26581 67525 56257 41295 36189 29760 45235 biliverdin 9759 4437 10287 6854 7858 7431 6183 12009 5098 8378 3898 6386 6203 3163 3310 7199 9357 3846 4282 5243 3452 3914 5539 caffeine 73352 237931 42638 126310 108425 225523 437146 152832 50601 44645 34155 166599 635484 80607 222162 45422 289775 31231 55267 62547 22553 44599 78719 107877 96737 46443 74995 28670 199532 28786 17469 152726 223357 caprate (10:0) 17950 24264 13604 15904 11256 18240 22059 19247 19983 47455 17710 16316 14049 22475 23166 18415 23996 15354 24994 17590 11693 17391 17609 24448 22356 11672 14740 13044 15238 20582 14060 14644 18455 17819 19763 15457 caproate (6:0) 6652 5690 17012 7058 16508 4109 3658 5390 11206 21001 13114 11275 6835 9884 11639 6118 9149 6139 9972 5329 caprylate (8:0) 6343 5987 5343 6972 4785 6161 7925 5406 6666 11657 4199 8541 2818 4905 4081 carboxyibuprofen 3588 18230 carnitine 309592 357093 177668 214597 309830 216932 355753 645332 564119 376256 587435 716157 85866 266593 165189 237787 445571 865275 622313 552935 340606 350694 567125 372546 245157 287158 505227 481534 318346 214391 252181 265601 498216 514728 249542 311008 catechol sulfate 11939 7205 12345 8012 47540 16243 3340 6038 33920 12545 19985 7754 20393 31352 6526 24399 12909 58489 14747 11871 12835 10173 29699 11696 8443 5152 12816 5621 11424 16684 14624 11803 11535 56865 8072 14528 C-glycosyltryptophan* 17265 14385 15698 20645 18162 14563 16830 20265 19946 19749 11118 16661 13196 24165 15941 17007 19724 19182 16718 14658 19925 13995 19509 17535 22806 18818 12588 16439 16207 14049 17027 16708 17265 14155 17955 15131 chiro-inositol 25746 35812 23329 66998 43540 76717 40112 104761 62477 32877 33184 31630 35282 27215 23224 cholate 11467 6558 6728 12766 6477 16651 4229 5015 24903 3225 cholestanol 48350 57725 39023 60192 59860 69348 27504 57333 54456 67211 41198 30301 47394 31733 72103 59125 75695 35850 61779 91089 63411 88073 67346 54524 46012 65164 44877 39124 41617 56649 46865 10447 28234 62332 64136 cholesterol 15885789 19075262 16801648 20038358 16402645 14218970 13628640 16153359 18087916 18398410 15710729 19601326 15807528 20617882 24172716 22801632 16906510 22053488 13805825 16756778 19442764 15765282 26937444 17145880 18940070 18415340 16281768 16652670 15840177 13313946 18686368 16641155 16935034 15696112 17334924 15175337 choline 583790 831037 439358 1798922 344053 305153 413719 509242 400215 326084 570316 702275 660518 581490 408015 380361 460078 423577 861780 780538 536046 345145 396692 475549 467943 247269 512439 448736 389884 319810 397699 358133 371549 351368 436317 507140 choline phosphate 21194 19933 11783 26386 29532 20231 18901 22936 24946 31485 17606 24209 16093 29872 23016 25458 13832 25199 17044 18355 27822 24698 24783 17490 15228 23949 15468 16905 19642 20930 23049 20930 21848 23126 8520 15342 cis-vaccenate (18:1n7) 181750 166548 94383 155644 102798 135440 76450 62372 88358 159133 147117 38091 62488 114243 61530 109591 58995 83814 123017 77937 113528 113078 126478 111061 81139 88680 135338 135634 84332 94032 141861 64202 115563 132930 150955 132896 citrate 45501 17516 40502 87419 40348 85594 48525 52312 104219 43510 55652 39954 18303 127981 52602 39672 35680 40234 68441 53726 15903 46758 73159 59967 49282 43074 57489 60779 42838 46511 26593 22419 49923 64595 47802 28739 citrulline 48056 50869 39356 48860 171736 109654 41097 161666 255674 153587 32150 198796 77199 258459 61316 221747 74565 261171 53577 51178 192239 164624 136154 39632 53883 136929 46075 60312 42775 25508 200137 188629 171201 175135 36989 39001 creatine 1790730 3448093 1732127 2916996 6788100 4292419 2193625 5012628 5733427 8777847 2715269 5607867 2739914 5606026 3112894 5286083 2004251 5830124 2499349 2545305 7108186 8161094 6963430 3571413 3795656 6045984 2302262 1534390 3115172 1740557 6588537 7234898 7342972 6391045 4164094 4320272 creatinine 239854 251300 258475 146659 488667 339322 220207 593957 839801 563946 108359 420465 257929 722771 220759 566093 147381 698399 155534 179863 567750 537717 735001 190246 196856 487698 186219 297304 164318 194251 634345 568988 751772 831188 180101 258516 cyclo(leu-ala) 9649 26970 5036 11135 27092 13042 47720 34404 19115 28202 35481 69114 36335 36379 6126 21230 5999 47099 37837 7957 16716 13152 31516 9919 7081 cysteinylglycine 127785 133629 132169 98009 126179 96883 105633 105761 135562 187792 113752 150651 106966 142187 202813 244837 199930 211534 121159 108974 147680 131898 180142 122687 151901 141940 82622 108511 100816 75388 213838 185183 121212 134868 109573 97708 dehydroisoandrosterone sulfate (DHEA-S) 44305 18523 11573 43692 41786 86308 98208 152345 110943 15054 82467 42638 16878 152114 26705 18764 30573 21825 69584 80408 21469 33177 131319 103762 47727 17542 101072 113310 23963 40421 44177 18140 33920 41341 47336 25560 deoxycarnitine 181501 237892 148527 201552 193528 177933 216031 184172 215746 345798 199340 202352 310470 229935 238723 244538 231564 330701 172581 152412 300840 363554 265439 173082 195020 195094 206965 147468 221435 186141 278315 270757 344298 299281 287656 281464 dihomo-linoleate (20:2n6) 50108 34275 27928 65616 29508 64721 65280 70084 41948 30495 53447 84330 20893 101261 50487 38803 87655 41047 55048 40756 29030 36438 49159 40980 83198 34398 30175 24991 71201 80391 31524 31079 39078 29692 51144 21295 dihomo-linolenate (20:3n3 or n6) 82208 69133 76835 90411 42590 71412 51717 164998 72474 37345 63667 78535 39562 139280 74249 55352 140193 46571 95471 69397 56392 83707 71131 48698 140390 45145 50639 40372 87581 100128 46971 40523 78814 54529 83036 45738 dihydroxyacetone phosphate (DHAP) 1051054 145889 1136087 636590 442774 530745 42584 309153 31408 654729 503926 765000 465575 431652 72460 137172 195866 810568 847480 1017750 325256 408235 115939 300463 468654 335552 389397 198683 544398 337013 767562 951951 628634 146631 dimethyl sulfoxide (DMSO)* 5542 6180 12192 7275 10541 40844 13944 123085 15984 13448 6726 20341 8211 20207 9870 21075 10269 27027 9172 9575 16180 258602 23865 6648 10635 15478 5741 116903 6466 116714 244594 239522 346234 285951 59830 77562 dimethylarginine (SDMA + ADMA) 43750 70916 22215 33542 137367 114093 35978 99589 66302 74192 40756 137981 40511 136903 36943 138425 72062 91593 32935 28677 149216 124662 137311 65840 67010 89421 41697 20361 30729 24773 161220 170328 149450 131346 56161 33208 docosahexaenoate (DHA; 22:6n3) 65065 86736 110791 99743 92740 140459 38486 45424 76868 76196 70927 104809 43795 151272 82368 121869 228968 53405 147467 111753 55936 141209 156154 148790 262569 50833 39389 41498 117632 150484 76966 97907 139982 73483 93326 40401 docosapentaenoate (n3 DPA; 22:5n3) 64785 70785 40575 56569 82064 76912 29213 59239 70821 43608 60421 80138 54287 51796 33520 54047 110790 35842 72102 48332 57539 78037 96290 76538 94342 27282 56350 43678 57487 64083 43927 63389 85050 45765 101419 62092 docosapentaenoate (n6 DPA; 22:5n6) 19641 16476 15230 29238 12733 23326 14394 17923 21303 17283 13621 17739 14484 29820 21213 11596 32130 8937 19112 11087 15545 16332 21810 64555 18066 12315 5596 22908 19053 9861 5756 18454 17753 33858 11764 dodecanedioate 2372 2362 2121 6131 19534 3310 1898 5562 3873 4030 7105 4458 3329 doxycycline 281884 EDTA 67357 24550 46815 97173 65030 69364 82452 72492 82124 41092 56742 48132 17288 96918 45822 43290 71946 39112 62481 67699 26755 47083 80045 85424 53135 50850 47170 73511 68367 46150 41555 39643 66283 68376 67125 41786 eicosapentaenoate (EPA; 20:5n3) 39032 68715 27545 32999 44477 55111 16007 69353 22301 19379 19329 35697 15191 28878 30586 28735 97969 28200 46961 38843 45347 62360 50239 45612 41824 23364 26227 39481 59185 26740 31405 98317 37013 37686 27808 eicosenoate (20:1n9 or 11) 36445 27542 36289 72915 45251 77949 76332 68960 41394 29104 40731 125960 27726 171459 48056 42004 87093 52095 60807 41113 34383 46733 69488 31974 84465 37917 25949 21291 43071 85150 32972 30785 67667 40817 62981 27081 epiandrosterone sulfate 8089 6495 13241 9085 11268 11662 21851 13072 10084 2674 24787 5000 4714 10805 10282 3066 5677 11711 14879 2975 7737 7753 2104 5881 3958 4857 5166 ergothioneine 105760 39820 34992 34338 133316 33805 33623 24447 64055 27055 31176 40683 17909 7264 23415 48903 62108 111468 93334 85817 58514 22320 27613 33987 14848 12514 34159 45546 35153 19837 50155 60724 83346 66577 50984 36966 erythritol 48074 71985 62011 82814 16850932 43542 45068 64849 92071 58591 35066 57864 79082 86943 68011 80421 91042 38818748 53603 56312 82428 67430 69090 68801 70379 89535 49017 63911 72877 34117 53508 68646 78992 71023 59354 45242 erythronate* 36398 71162 50124 64906 118204 63500 62032 79438 86039 54791 45093 73872 55187 78294 60242 80021 65958 253756 78127 59124 60807 59093 83052 63429 62595 55443 40114 45320 45801 37378 57588 41516 59452 72511 54174 34369 ethanolamine 439738 287165 472718 305741 448351 258943 126931 338236 183127 419515 428572 648856 476300 410357 282221 285174 433895 300950 399641 581771 629179 484638 544880 446735 280047 221384 238310 256736 484682 258903 378156 411952 375402 258474 420549 469104 flavin adenine dinucleotide (FAD) 2918 2108 4679 3873 3710 2696 3260 3037 3007 3589 3754 4972 3948 4514 3122 5050 5024 5159 3757 4035 3121 3308 2802 4625 4389 5561 5459 3055 fructose 412517 1756899 335317 367158 215028 285512 305552 692028 870667 219836 123824 132964 485948 1974715 964359 1082084 161129 178925 612774 295482 167449 455140 448525 1104832 364485 2686960 432995 1520618 1274581 189435 381392 368219 875734 876022 149509 138495 fumarate 100961 103572 83445 126695 123801 72514 60726 113035 110565 88244 104352 132300 89216 109264 103906 116156 176554 132496 80795 135400 104720 95010 146579 141082 114247 136641 117676 71165 100363 89244 81760 99358 97376 92146 82167 81104 gamma-glutamylglutamate 11367 35428 14617 19676 19346 17678 17949 20360 36156 15977 14771 30697 10406 24779 25214 31834 33027 16605 12477 15705 15084 21204 29988 15049 32943 28022 7542 8223 11480 9091 28800 29238 17492 15902 16345 12125 gamma-glutamylleucine 9762 21153 44419 29597 14773 18271 32347 22956 13645 19463 46396 42357 14908 23047 22559 30572 14529 20738 32216 65942 45791 20603 19262 19939 28127 9115 41675 12041 21899 20165 43488 29867 24429 29216 gamma-glutamylthreonine* 10701 4120 49523 33994 42660 9361 22346 37655 23857 45474 24714 83342 75945 8894 59756 45402 27654 15087 30976 40959 87673 86431 23174 17302 44511 46930 17675 125195 19975 52422 38539 41505 37170 37134 50097 gamma-glutamylvaline 10949 23322 33998 35970 11477 11468 33015 18127 19724 15775 59655 52020 28464 22706 16491 9430 19601 37251 83900 57577 21445 17259 20951 42037 8575 56934 12532 30672 23815 42916 31886 27341 43423 gluconate 13207 31834 44471 8077 33123 12641 38724 22119 14202 11366 40168 26904 29303 22418 22073 21439 30165 16165 19863 7041 glucose 5470438 11663231 4179014 19788628 4320813 14411638 2898329 7002891 24479698 8810326 5199258 1228070 2047770 26329294 3293778 4544856 3287433 7112353 3843201 4562207 865123 6409031 21131922 14413897 11863691 4573324 5422690 9246724 946018 8193174 3658900 3382773 12773210 9461089 9992920 7189618 glucose-6-phosphate (G6P) 315736 92673 164795 203264 178031 244892 97630 46202 27039 60833 49360 45990 37200 15391 24938 34989 30645 311227 97787 47583 54882 28632 54020 62674 152309 14464 glutamate 6141026 8350033 6311688 6722566 6629157 5492258 2957882 5710322 3087908 7501729 8595800 9319181 5610321 9162787 5489187 6391854 13604225 10267788 4932146 5514711 8011324 6767451 6054585 6439152 11677193 7789534 3420626 3894837 6538736 4620984 12491174 12926847 4738102 4863168 7651880 7020266 glutamine 269393 347489 249575 422109 791474 472604 402643 680134 610581 497798 267120 731036 313920 750226 338440 655774 406373 596321 307029 273145 603355 532473 660340 357100 476025 702603 307789 328301 332587 182843 783630 718884 631716 607197 280584 257703 glutathione, oxidized (GSSG) 3216405 2633244 2481755 2649397 3353080 2486710 2868592 3058317 3356301 2532581 3235139 3223753 2468134 2993392 3266482 3574079 3090274 3369208 2562672 2436011 2694353 2622020 4221962 3803458 3146002 2777153 2651234 2671540 2418032 2107524 4268984 3806165 2929720 3342003 3202850 3202210 glutathione, reduced (GSH) 631501 69135 952301 284172 1089616 269655 114239 464407 158066 2018334 596245 1127012 625026 191798 217177 336317 382028 1238086 592991 528288 910787 500175 165821 250653 134785 997374 539610 1014966 782793 177714 1888661 2221438 372233 411155 461593 811776 glycerate 167071 327302 128681 178349 98950 146830 117093 171933 166493 125842 147572 149784 164638 109804 149208 196210 250044 160671 119270 128846 169861 182282 199630 153872 308885 112729 121841 97056 146856 147713 142985 162049 205524 171567 144516 127542 glycerol 2-phosphate 24255 50238 47379 22912 30551 48218 35972 25139 55018 61128 56781 89746 24102 40311 42271 41116 34933 58447 26278 51003 62733 83409 89075 39363 27151 53163 40959 36535 37481 43253 25504 26551 32915 32925 86279 43582 glycerol 3-phosphate (G3P) 515960 524011 404121 297517 254207 361673 230116 347121 232094 336322 385621 329841 320828 206119 196000 277560 374061 443953 304144 242229 632195 342875 146699 148157 195918 190168 305574 287976 289803 235306 250793 108316 163173 193515 287562 245190 glycerophosphorylcholine (GPC) 10507 7087 17885 32177 26481 22561 36665 58642 30329 60151 65666 18085 55942 28375 55652 48832 11919 50290 103410 33955 11281 15002 33568 13155 27059 29778 24805 28496 35145 38330 18430 11503 glycine 9484996 12960966 10615810 13724526 15709880 14085619 6681369 14389356 8087943 10497588 11784321 14488726 9689381 13700558 7799487 9167020 21907320 19634900 9058775 9006718 11405129 9496301 9108446 13990232 20306382 13759620 14141047 16111500 11571240 8536356 18796608 14958088 12118534 12069289 16100859 12146132 glycochenodeoxycholate 6797 17880 23606 40458 10456 7507 11003 61535 25028 14882 5719 6878 23532 29562 24867 5075 6378 18347 21898 6931 3041 7180 10230 7282 9531 44651 21981 7161 6583 6194 10632 10602 12139 14889 4901 glycodeoxycholate 14008 52937 27305 24680 30564 4297 5184 5537 13312 12086 12242 8242 6229 6691 8351 29188 22886 30800 16689 2932 12560 7184 2342 9397 12171 25494 glycoursodeoxycholate 5438 6641 7104 6928 7077 3995 6040 7561 16843 4634 22806 7434 6107 glycylglutamate 9941 5671 12594 11040 4241 6249 6534 17019 7571 23805 7932 7626 10481 10439 9762 8614 18758 15582 8812 4762 4989 glycylleucine 23655 72300 22598 18413 41657 52613 30878 15640 26034 86119 6024 32356 26275 17272 55155 61697 192479 37533 23032 37655 33072 36867 30732 24772 75513 53113 23479 20806 37850 15943 37205 45861 28550 12510 17348 20458 guanine 67332 68059 54276 42822 62958 47013 13429 25640 23593 29552 30062 23483 44101 25443 19648 57814 12671 13760 34195 34240 30153 41890 33634 144019 37092 22390 25274 81384 35543 54585 65309 28880 17478 guanosine 5'- monophosphate (5'-GMP) 44910 45820 40907 52722 86139 63356 35527 54919 34173 25623 45389 55963 41115 80796 37323 34774 29150 45332 47250 36123 56988 58591 58363 36391 37766 88973 17846 29525 22089 35497 65017 47462 71015 88103 19491 28467 guanosine 5'-diphospho-fucose 16366 11958 8034 19032 13242 12847 10125 14272 14527 11510 11516 19821 11069 23174 8945 8885 16967 22283 14621 15401 13904 14624 14684 16549 12137 15008 9951 6815 13359 10894 10909 9840 14569 12951 12640 9793 gulono-1,4-lactone 350315 228520 423060 549636 458040 409681 266842 379045 638364 510337 334899 596187 363629 438260 502123 742235 334684 415836 259407 327171 539516 374164 661902 497760 504063 382030 477429 406853 375857 316010 508187 466913 689062 655208 477404 408192 heme 593687 492677 337039 944196 459573 584801 334603 764876 457859 413917 402110 574756 364273 929672 304665 402577 717747 637590 613757 536377 499129 940026 455059 836781 664671 521675 440523 328777 689478 608393 359940 425209 573343 413494 719821 475361 hippurate 21075 71565 4147 6706 10926 17892 14014 51955 72455 8879 18578 11344 44690 43073 65444 61569 13901 157918 20858 22749 9351 15431 4717 3224 70518 56903 31001 13988 40777 19130 31483 49857 23904 75536 23772 29768 histidine 101896 141520 49341 102928 114284 73709 85198 95588 72376 99545 55744 87855 99455 111395 107397 92790 240387 108993 70220 99935 118954 90173 88447 106387 151416 117899 81355 42552 109425 62725 98827 113841 90781 86651 84463 78083 histidylisoleucine 6370 32252 6048 12313 16722 20638 12684 5337 4756 68842 8622 16186 12990 7411 24899 32042 60700 11881 11760 17839 11261 13518 6911 7849 30656 16515 7216 4487 21513 11401 14917 29740 9070 3308 9891 8412 histidylphenylalanine 10305 33106 7252 13434 28666 29132 12601 20739 61882 20269 18877 21155 23023 22491 99429 35784 25987 26878 13327 8851 14968 7924 38611 27698 20991 10265 15893 39137 14079 12411 hydroxybutyrylcarnitine* 15213 1599 21570 13272 7781 16086 17189 7607 9854 23093 3451 29402 5350 11307 14888 24380 8216 9882 17565 10099 14695 10145 7406 9467 14234 17598 5949 7984 14080 10816 16788 15512 13185 20215 hypotaurine 119351 108464 85407 126042 121117 71859 24251 107091 46837 136060 103113 176525 153502 170529 77613 73188 216544 98306 184965 150456 160554 93013 86143 112656 160672 81260 74747 120893 170704 81013 148748 178222 127020 88178 86124 112518 hypoxanthine 287029 271873 278133 372589 336757 262013 292759 311780 105195 193423 243539 371650 275389 369054 354654 361116 335280 139240 212310 300928 353268 344813 282447 272069 460611 321061 104921 127610 146250 251781 343604 317647 346000 295668 303142 186656 ibuprofen 6222 52328 4963 iminodiacetate (IDA) 74491 36037 50527 222059 56256 154467 84194 264095 120360 46117 227181 54101 30574 295880 147393 90653 124767 99213 172797 134923 56777 65658 210527 145197 134937 178473 146033 146333 76005 139126 53670 49563 96341 94884 50498 50814 indoleacrylate 4593 9976 9172 18111 5294 5140 11207 16151 13503 11245 4262 9754 25463 27219 29406 28072 10853 4741 7698 7932 7571 7673 3310 4173 8367 25401 20443 inosine 186150 83114 135354 203309 174380 116806 138771 200669 31126 108420 97467 227447 113499 143716 209338 196802 70755 64542 99367 143301 180032 173768 121832 103699 156564 193536 26380 36441 37210 109313 128951 110489 165578 134805 124199 58695 inosine 5'-monophosphate (IMP) 195795 301575 153329 255930 290557 174797 189793 197103 161883 196646 104178 187550 263141 234019 210042 221110 235560 265955 237239 209605 254104 144330 174367 220908 198931 218653 126790 144531 171826 119103 224722 208280 199048 192811 176199 155036 Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate 530759 308750 374417 938415 501942 522475 436286 605785 217517 328946 456439 587036 428994 902112 315189 311156 431653 395478 447559 485787 503621 572611 508269 664114 530373 463101 231732 152095 463682 433362 339765 239639 610578 581911 395355 280512 Isobar: leucylisoleucine, isoleucylleucine 3822 4472 9154 4256 2110 3360 7727 24156 34516 40604 2404 2396 3593 73184 16058 Isobar: pentulose 5-phosphates 529474 229419 430459 488414 412146 324929 98689 322836 90144 426715 212591 452840 281684 298667 58917 107875 68317 293847 192171 382830 473193 391178 302339 285147 249401 527604 132185 124041 186921 215232 320825 197139 391116 368702 343123 130859 isobutyrylcarnitine 38544 36863 31947 84604 31938 28812 45606 40384 30012 29318 48470 57570 17281 29875 17292 20519 79517 53021 73342 45528 14271 17799 41157 40701 25770 14263 35796 35650 42004 23079 14471 22788 41690 36990 41775 45451 isoleucine 2913246 4484703 2594249 5569114 4608115 3389568 2235910 4095494 3429292 2661681 3053767 4491768 3807669 3991664 3517703 4576999 5372205 2930430 2768715 2971692 4465029 3392236 2428629 3180574 6747974 2580566 3094015 3419123 3675693 2313224 4144227 4368449 4895854 3515663 3272241 2857337 isoleucylaspartate 4088 3395 3861 2588 2676 3981 6958 3309 5369 3816 2849 25276 2688 2513 18332 4816 2555 4290 isoleucylglutamate 6770 8758 6146 9524 6638 6595 6867 5373 6483 5226 15346 9896 7988 14013 14312 81370 4288 6879 4221 7729 3348 6800 39035 13544 9238 4416 3467 15176 9238 7133 isoleucylglycine 23079 35842 15437 28255 22072 25502 23495 19062 10681 15702 20122 29208 22357 42230 25810 25814 70821 13480 11081 20555 12177 21794 20512 18183 68588 26962 9062 9753 19602 16059 14090 15502 29194 18695 16834 10888 isoleucylhistidine 7205 3040 5598 6676 4128 2571 3603 5083 6040 5647 6368 5513 19044 5312 3555 15318 7238 5067 4396 5351 isoleucylserine 5956 4560 6650 4160 8118 9219 5238 4071 8427 4325 7829 8895 20090 27154 58265 7843 4327 7025 1894 3450 4762 2319 42768 17104 5683 3502 2370 4799 3408 isovalerylcarnitine 31502 32396 37201 24667 17384 26219 25112 15645 19393 15805 18056 9463 15657 19323 10351 50793 38412 33330 20877 12363 16736 19843 19562 16581 11194 21894 34976 23059 17867 13179 14977 19506 12522 27031 23468 kynurenine 60985 45656 28501 33618 30150 43703 37655 37031 63299 32120 58087 49022 33443 45830 29909 33528 47057 63919 25713 28865 36111 52129 40937 65633 55956 34546 38992 47329 34810 51042 33674 29550 55965 43788 46427 31153 lactate 21670916 25091298 40875988 50592720 45914824 22179166 47982800 47885244 44338576 41866088 35589812 64936720 33134376 52408628 37957684 39400384 53209316 27344540 32664316 40458468 38267752 45157660 76493328 54293980 21073568 37749240 32260290 30049982 52130160 27362342 41394140 47815612 43780356 41491488 34303260 27348500 lathosterol 56982 62167 60193 29743 23342 44023 72568 73633 82348 37685 30460 35460 76164 21580 59788 48948 53207 29754 50421 63223 70721 37405 130035 70959 73125 44960 40753 50150 leucine 6753963 13049361 6221515 11189760 12937899 8031610 6400039 8163721 6559766 7921922 6473820 13295303 10888411 8835986 8408548 10869325 23428162 8461703 7297490 8194109 13123505 7893152 5343907 7535230 16586132 9430884 6506089 8065246 9900156 5648037 12729983 16582581 10622618 7857742 7746441 6122884 leucylalanine 31279 55396 32696 36997 41961 17628 17656 46979 35052 19653 51629 92433 185321 465788 49029 46467 52894 39171 29586 18099 165995 49829 61101 16051 18683 15524 41343 leucylaspartate 4069 5396 11597 3001 6701 5299 5632 2719 7032 5804 12024 6529 7758 11379 7370 62393 4105 8325 7177 8436 3309 2545 32527 13518 3918 10330 4101 2319 2852 10377 4504 4962 leucylglutamate 17455 3528 7038 23187 7793 15337 17747 17552 5867 10922 13172 20479 5890 21922 36665 37799 107023 9703 4277 16787 10794 7939 6716 77979 42936 3951 16534 9613 18621 8783 8381 4888 leucylglycine 3174 5261 2776 4014 3739 3513 5325 3552 3274 3829 5667 3078 3751 15132 16534 47238 4831 3393 5214 2222 1669 1454 23232 10079 6595 2725 2994 leucylhistidine 5978 3096 2284 7730 3688 9126 15341 33188 2954 2249 15959 4589 3044 2585 leucylleucine 1982 4288 5188 6167 4622 4921 6283 1732 4247 5244 21834 23206 39404 5722 2757 34342 12603 3300 leucylphenylalanine 4738 3850 4299 4399 12193 16550 29039 5083 37048 9036 leucylserine 3559 6830 2383 4349 4867 4381 7727 3199 3547 8170 4951 4536 22726 29398 37360 7266 4019 6030 2258 4157 23603 9200 5615 2174 3572 3095 4319 2968 leucylthreonine 12144 61687 21342 28690 41216 24239 80814 30765 33248 81933 11567 59182 26183 40157 218248 274741 539706 57447 34153 58088 16935 22072 28488 15402 267843 95962 12074 11096 49344 12787 15238 20182 31267 8689 20138 18918 leucyltryptophan 4161 4836 6571 6624 19471 12080 4018 linoleate (18:2n6) 1845769 984920 896917 2644249 732468 2385503 1559124 2820447 1867692 566224 1717866 2947615 355422 3181496 1013564 1430734 2417299 866466 1781477 1446663 1101556 1418426 2347655 1484667 1934945 479873 859121 784738 1722017 2953888 707120 610352 2063801 923516 1449377 740887 linolenate [alpha or gamma; (18:3n3 or 6)] 105349 81233 56262 204841 64120 162692 106332 240964 86785 42807 66791 238402 15776 158164 44660 113448 155658 38740 86522 113875 59024 107403 186076 131583 122814 29851 74337 37386 152417 243045 50747 56212 185034 51018 94282 68709 lysine 1888691 2425471 1328175 1605668 2614112 2035098 680377 1491206 660065 2013420 1471373 2415003 1669116 1510409 1233127 1619269 4600496 1339853 1789831 1771765 2106029 1725998 998313 1641524 2912863 1648745 1120581 1391839 1775220 1342582 2442054 3030661 2146202 1658718 1644365 1129138 lysylphenylalanine 17052 7222 6110 16403 74920 33340 8603 lysylvaline 12420 9607 6651 7793 9536 5013 4544 5529 7517 9702 22517 93085 11326 12445 4536 19576 22238 10301 7038 7595 malate 222044 275276 321654 428425 372575 189044 230314 330624 268159 405102 388988 551606 266142 548857 353497 325396 671965 246145 253591 376602 342747 373995 372553 373254 346186 335172 250998 174704 357871 231268 230552 236494 360675 323999 274688 208720 maltose 522019 793761 235695 870736 807499 754859 491054 1027545 486558 585935 626622 831446 152530 1216809 441817 595463 480697 1046997 837881 786167 340031 526110 575274 346984 1366632 1088915 201161 216067 797984 919279 599824 567642 545476 475406 462126 177680 maltotetraose 14243 35983 77324 50873 33778 25476 5441 23122 28292 29714 59690 54507 20276 45608 43925 33170 19939 72051 54506 20386 33137 25874 40829 34063 22831 43336 21022 23981 27162 21413 40599 40947 29874 25260 30930 42068 maltotriose 35767 59684 58579 83928 64775 43187 25859 45666 49680 40442 78291 80139 21984 86135 51775 51040 5687 99159 83002 34406 42855 51365 62803 50828 47059 77515 22206 27811 40071 45808 58840 51231 43608 42644 44343 35084 mannitol 56680 208627 64925 54660 56021 83813 33140 43777 63574 53615 118485 176732 104842 37586 111531 234680 57744 83423 155711 49940 170604 26564 36163 43682 47631 77657 85544 124705 138275 25365 50082 20043 211083 401231 53892 74956 mannose 264387 171660 224623 746658 221029 528800 73934 217786 448155 309179 265660 87415 86911 1076595 67550 100716 104051 269169 144114 131105 94745 196180 605239 442211 299957 201282 183411 398242 78184 363548 204872 129743 486455 283938 393305 307455 mannose-6-phosphate 65469 18429 55220 58920 64677 77493 31840 31012 46992 126335 67865 67534 34006 45047 24823 38586 90864 66547 51285 43850 49231 52379 32643 68375 55120 40605 25886 83453 62653 65263 28694 60819 51324 39549 29184 margarate (17:0) 183972 159413 180191 205008 165720 159565 196301 207217 122484 146808 151846 178888 140606 213222 181885 126892 205913 195922 215691 150268 170675 162801 150724 143429 228638 162875 186307 187790 198818 188825 103634 140310 172395 167653 147793 133335 mead acid (20:3n9) 10753 9168 17440 18470 8383 7048 17716 15644 5782 7885 10563 7380 7722 9548 12079 3972 30264 5138 11141 12685 6877 10396 7451 10987 4266 10473 4996 17014 29541 3985 26776 11406 7755 methionine 680116 846953 485416 1162764 1156742 592351 483130 1021485 555344 767728 683694 1211819 872511 738855 985191 913874 2059124 995371 719218 869487 915546 616104 530301 515164 1704599 928113 499358 648552 920154 442562 1236462 1329892 743701 683260 791586 534371 methylphosphate 189166 253645 241440 231697 194397 153470 170022 182586 203890 233967 162472 236705 166437 231660 303136 232385 212948 225503 218408 224926 251829 261538 287235 203483 171155 190131 192423 150024 229509 167115 181861 161163 141474 173187 203400 195143 myo-inositol 804130 883469 925105 989265 1015720 752236 580296 736732 857364 1072876 523131 996484 715092 809617 911724 1005647 878677 997490 1014530 1091130 1070342 642631 944883 779001 823507 829721 738579 714663 762434 701578 997607 906592 1195037 891852 960618 807549 myristoleate (14:1n5) 17047 11138 16607 12119 32723 31497 31941 15541 10842 29162 38463 11861 20093 13861 5545 22462 5573 18085 3484 24997 8279 11544 22352 10355 12073 13801 N6-acetyllysine 18691 35697 16547 38171 27822 33475 40971 29995 17444 20104 28008 35829 27183 36796 47992 32120 55581 30179 29391 35122 26567 40944 23523 26466 57186 43542 22069 20318 37342 25895 35094 34848 33669 29001 26468 18298 N-acetylalanine 9829 19446 7436 13083 12475 9223 9545 11292 9101 10718 8792 14554 11867 13601 14681 13270 20745 10294 10371 10062 10385 10404 12749 6232 21980 11677 7437 7352 11768 7842 13054 15389 11492 8794 11518 8451 N-acetylglycine 72294 54171 58501 71246 94097 75535 74835 90705 53053 71266 75240 92057 74304 72356 91979 57617 186993 100165 92102 22170 72834 95085 92507 120309 90186 54684 76467 65135 60060 114991 98570 65815 65219 66901 70061 N-acetylmannosamine 133147 132363 231122 172912 263368 138899 69909 162122 78206 266513 142668 190496 186043 128843 68370 54314 75928 237816 133585 185058 257518 219776 198935 166935 137470 197430 218293 218176 174307 142825 150137 168813 258170 212495 204767 177548 N-acetylmethionine 261155 367758 211637 258274 400877 251021 239965 348367 162884 311503 214674 451311 352285 215247 367476 381633 501683 262649 314612 338104 361002 290826 140028 106818 464392 384533 108996 88185 332673 184459 347584 442881 313614 238317 291685 228363 N-acetylmethionine sulfoxide 9028 38321 7098 12574 17469 10294 23221 15858 11671 15063 16276 30179 21007 9978 40682 35457 31938 10354 14131 16703 21717 14274 15315 7239 44128 19170 5111 2764 15637 9092 17884 19863 17708 11563 17684 12095 N-acetylneuraminate 40924 57364 39981 44453 31267 45343 52641 43376 53063 58529 58539 19043 35333 44539 21803 150156 48182 38034 41559 34271 38488 68099 25920 78174 27786 22563 36086 40395 66776 69635 42688 43872 26515 N-acetylphenylalanine 7010 4922 3649 3661 3851 2402 6931 3996 4525 6833 2381 4262 3776 7338 3177 3671 3500 naproxen 110967 N-delta-acetylornithine* 13030 32573 28917 34381 12347 10369 24741 10170 15001 29064 56965 22302 28997 66494 26421 26505 20950 24880 27113 18750 33785 13901 7991 22401 nicotinamide 2170832 1444690 2320216 2491765 2691905 1535084 1803792 1313618 1866560 1780157 1956338 2130338 1619668 1446657 1643194 1676597 1510515 1630089 1329583 2150203 2012469 1628890 1615929 2376227 1487397 1709177 1429679 2132382 1241917 1564151 1990916 1996085 1642369 1867991 1909973 1785375 N-methyl proline 20384 15858 67099 6201 26529 23423 16977 18285 37139 13557 16951 53511 9232 37656 15519 7150 17846 10811 21069 14732 13208 20456 nonadecanoate (19:0) 18921 17422 15347 26403 27320 18979 25209 18088 15063 12125 11510 29905 19125 21059 19462 18273 18381 26808 25779 14324 28412 17931 12364 20113 17454 21148 18969 20787 15260 15280 16181 18512 19206 17553 16722 15448 N-palmitoyl-D-erythro-sphingosine 14904 29488 14638 27401 31403 10585 32919 36522 45138 43072 24021 42419 29681 16043 34886 31747 54461 24591 24665 39109 37093 24443 18654 23166 32224 22463 39897 24854 oleate (18:1n9) 463973 561111 523707 632182 498352 558686 450673 658388 442061 447636 499699 625416 470078 686182 566716 665740 504004 540924 413423 511494 481681 428423 821334 407645 523063 275187 445704 443892 432014 555100 464831 304946 583874 367992 500520 424682 oleoylcarnitine 61451 229304 34444 149215 15951 70346 42068 29289 21905 49562 21860 49887 41475 14088 18674 54671 18260 18322 114439 31615 72083 44055 19351 15003 17434 53784 21024 ophthalmate 210463 91506 153373 208792 221843 81634 271337 178118 146366 282675 186744 494200 216631 76608 227014 321133 72517 270429 176434 194466 331195 224077 206121 185843 30066 173581 266713 158599 217382 101781 191006 141578 130188 127625 388586 402863 ornithine 8935234 6796262 4916675 6652091 9985357 8243257 2457991 6605263 2404304 6324724 6006595 7981357 7636923 7431726 5017455 6204616 14403214 6993628 8611672 9339498 8047916 6129361 3097692 6417931 8961460 5415740 4729342 6321488 7171839 4650923 9411209 8973314 8794992 7179457 5936329 4570261 orotate 22076 27322 13292 30440 25941 19865 18389 27999 24976 24778 18055 34504 19470 29394 16927 17715 19237 27121 25232 16777 39542 15348 34874 17515 26932 20688 p-acetamidophenylglucuronide 9230 4426 palmitate (16:0) 4433380 4281486 4984048 5884264 4264608 5107722 5264694 7987599 3479753 3589545 4569633 5831763 3843401 7898444 4868419 4107798 6481672 4425773 5677657 4252600 4283628 5136225 4415666 4139293 5920133 3940516 4612134 4809946 4897503 5682261 3507134 3646335 5346973 4955718 4478759 3818730 palmitoleate (16:1n7) 462700 278425 320328 448627 276496 612946 590045 714907 350719 278229 198280 588424 112028 784206 253432 340439 566282 220474 341528 275942 277212 357469 440305 280375 516552 205931 188650 173068 284551 722676 232322 245626 499623 322848 351761 289243 palmitoyl sphingomyelin 11184580 12757450 7019584 13846928 9861583 8688233 8971834 11500252 9887644 12005802 11274139 14663508 10039322 14803758 15258799 17401738 12089137 16964586 11729355 10281345 10790636 7901415 19295576 10539872 12818116 10797046 12187151 10902972 10299676 6637316 15851423 13877911 8227886 11675262 14128309 12402975 palmitoylcarnitine 42010 233401 27092 93237 41071 35574 32500 57588 90148 76357 19446 41156 24036 62211 35625 53143 15032 107356 20133 31545 46489 104390 228390 25595 22773 101640 21304 44035 22963 26801 14181 61178 194355 29294 30259 pantothenate 3518 13198 5825 3986 4020 3527 3293 2241 2109 4403 4607 9987 3205 4126 7535 10850 2202 4531 2388 4548 3199 3357 3055 paraxanthine 4895 3319 3458 5713 7576 16342 9451 4392 9381 7378 8664 2582 5536 7314 3601 4852 8279 8142 p-cresol sulfate 92986 48734 52892 8842 62467 180714 3841 22134 177975 19898 148862 55645 24618 247184 33092 2318 184150 150933 54179 30059 27008 36283 4363 36972 94167 91179 56812 51216 82902 67625 60315 46594 91485 64808 31707 70478 pelargonate (9:0) 20093 24156 8155 16717 9828 20434 26618 21019 23036 13676 12428 17988 12843 20208 27360 24118 35769 22460 19226 13788 11969 14282 22477 15310 21209 10767 17149 7257 9797 18009 9764 18614 15739 23997 13198 13004 pentadecanoate (15:0) 80703 50298 70507 91882 124031 37040 63317 61449 48797 46320 55877 57609 90003 87076 61564 49630 49671 72902 35351 53810 34945 phenol red 88994 phenol sulfate 26954 6000 9655 25502 48921 13908 16624 80616 42835 8333 8883 15742 5694 29587 12359 6728 18054 25409 28813 21726 5160 16791 42385 51965 34503 60664 42002 24372 10129 47701 7845 7039 13336 31154 57292 11294 phenylacetylglutamine 16626 29373 11608 6220 20936 35202 4587 6893 42411 6543 23480 20861 15554 40055 9390 5798 39872 54786 29798 12952 11589 8714 2984 9316 24602 37630 15534 7544 27777 20420 34132 29486 16389 14605 15910 22891 phenylalanine 5490627 8885360 4333049 8096454 10135139 5664792 4529944 6301056 4224601 7079870 4320389 8483003 7231176 6728743 6958885 7230160 15522365 6922927 6746120 5707857 7550586 5945772 5061396 4791767 11063992 6938510 4615793 4756465 6552629 4027374 8705376 10734125 6833539 5831735 5284712 5649083 phenylalanylaspartate 24640 38323 16810 49840 50068 49103 17745 27278 12541 55125 18474 41264 40109 47680 20833 28385 93399 42303 29460 29550 32011 31521 23257 28932 42743 37755 20576 20655 38708 28393 37127 41418 33577 30342 32016 27102 phenylalanylglutamate 177750 326337 127396 238512 536644 148129 149254 274635 110172 647321 96730 700761 307585 197079 345085 590101 1190645 753183 580769 247645 323501 193423 82001 62200 761968 712635 71513 72143 265157 101273 330857 634566 175998 95801 144769 136096 phenylalanylleucine 3963 38030 4855 11440 19224 7103 7583 8666 4725 40988 30054 20105 9207 36310 51744 122650 37436 15409 14144 16010 6275 2981 59106 24394 14132 9460 24465 8641 4425 5116 phosphate 104837992 174157760 120626768 118350224 121674456 130354584 80710696 97276056 109594096 99936352 99476592 117951672 102678504 124021520 129077816 155835664 146302496 128353656 107709192 117541392 126302000 111239960 128606008 112660952 169401472 117965328 87773360 103326872 175750704 94808096 122673344 114112440 102367144 94381424 121795784 98575912 phosphoenolpyruvate (PEP) 86495 38201 17240 106545 51429 76409 37854 42053 78865 75405 144521 109713 19053 141583 16462 109604 71142 78442 106691 72452 110481 86844 112721 84756 75833 16925 15067 120035 57030 35994 15673 86205 52255 64811 36397 pipecolate 36044 48371 60568 67160 43482 20502 46540 36666 37536 47851 25030 39748 37046 59990 50690 35088 32650 73796 241797 124766 27855 37767 24187 45810 351561 52527 42103 46800 155316 87102 34691 21346 39098 93920 29980 27505 pregn steroid monosulfate* 4477 3450 4281 6644 15409 18013 11249 7990 4494 13592 3679 3452 2637 7729 12597 9849 6534 2277 15012 17964 4574 5103 3604 7368 6465 4048 4438 pregnen-diol disulfate* 3065 7779 7368 10236 3989 2619 19209 3244 3085 6213 3955 6177 2184 3727 2685 3394 3238 proline 97773 106531 41682 91682 100566 59296 46836 82169 77498 55176 73051 82501 84500 84930 71992 77589 141957 64275 86980 99688 113449 59584 70521 76372 93346 59932 65679 58619 76793 39767 100119 91180 89480 64405 68952 64875 prolylglutamate 34827 72388 87356 86457 103041 40188 69602 55872 11959 42186 95140 150685 132594 92012 83187 106172 99915 10820 17495 83742 153825 155946 74680 90612 54847 53530 11702 12499 72010 40267 148224 156890 113279 105045 86983 26973 prolylthreonine 2233 4000 5032 2145 13103 4186 4993 2495 2407 12486 4449 3156 6659 2290 2884 3778 3916 6203 8150 3221 propionylcarnitine 612388 448575 233437 482811 333033 195643 305401 296041 242559 257128 366154 350317 139347 138131 187314 210669 323898 550488 412593 374423 324820 195567 431183 477881 175504 191400 403768 522310 429285 307010 276870 271041 493082 327016 610235 722476 pseudouridine 26813 27911 24531 42405 30040 27240 29074 28045 34286 29093 23653 44251 30683 49879 27333 30014 37913 33847 28036 27725 28137 30014 38408 45911 38059 23532 34046 29576 23867 26965 34134 25867 39847 33200 34465 30185 pyroglutamine* 55168 27030 111458 33838 44068 83602 43467 174706 139818 90712 73436 157112 57482 155553 50767 110354 31799 96694 37381 55938 72981 79188 70716 26112 31788 93458 94918 68070 51837 35217 86853 92250 184737 157631 23776 16364 pyrophosphate (PPi) 53384 308541 408731 17455 7803 37717 231124 417460 46787 471727 1220339 609540 32098 368548 324657 408357 41161 44102 281646 40719 48745 215029 147591 153284 pyruvate 260613 58627 636875 284006 338293 206398 45561 167802 67380 406263 226952 325331 353614 203289 51240 86739 211816 133520 289710 471181 376670 107834 217952 113341 320272 272067 302176 328121 110890 507589 467255 331237 289706 322739 161014 quinate 11836 11276 57881 28440 6609 11838 17410 12458 11222 66313 16470 117450 4604 15035 32082 13312 7974 4261 8873 4926 10812 14199 7229 114763 11852 11598 ribose 5-phosphate 179142 78715 194625 104923 105560 63776 54565 65932 26712 176066 56596 109828 113383 92882 36577 22298 60726 32735 104994 107694 136865 41190 52627 36033 134237 36775 40097 55521 101917 40683 141154 115888 108621 48794 ribulose 37700 97489 108386 66723 95720 41368 68216 38559 18237 30758 38251 48902 39789 55337 119695 142759 82624 73788 45381 77693 100492 69479 54155 24561 119579 49659 18857 46536 22192 20380 124127 78727 38617 33487 64941 32046 S-adenosylhomocysteine (SAH) 8419 6984 6495 7856 11302 6133 9235 9380 8087 9505 5874 12341 9925 5125 10385 12711 8480 10164 9356 5718 11723 8351 7613 6597 5447 9788 8753 7900 11314 5042 10424 8691 9806 9530 9055 10076 salicylate 34207 39948 sarcosine (N-Methylglycine) 153699 200219 66898 118963 140421 154816 95059 107997 148638 113293 143241 104963 114952 185749 119123 127159 86400 199543 157206 127824 116493 117422 165801 139799 84446 117522 132930 92170 64288 70763 93816 108502 119359 122753 160458 120645 scyllo-inositol 16332 16170 50725 23776 26336 16322 10879 24783 29561 10040 17517 19455 16696 21771 31548 9561 27039 44296 53974 27674 24617 27957 16137 24224 11481 9609 31046 22868 18539 16389 serine 5413105 6255227 5094676 7505500 9055189 6934012 2913872 6016376 2670409 6679775 5832634 9511909 6415376 7036719 4680368 5734255 15031547 7228096 5748033 6586746 8019882 6161365 3633412 5286482 10050759 6504551 4010705 4475792 7008391 4012718 10459818 10737170 6017497 5165536 6176159 4236546 serylleucine 12524 38727 12300 42259 30414 36865 20912 20526 15906 57610 9700 29974 26062 29302 72125 117313 306500 63219 29253 28932 14979 21218 13312 9147 168444 69085 35698 20177 10998 15670 24565 12414 19331 serylphenyalanine 6240 21534 4534 17249 31112 17250 16266 18319 6320 63253 3374 33070 14884 10536 42285 67826 234473 28568 34665 24213 12023 7877 5463 3649 116585 43390 23727 6014 10194 20225 7940 9504 7054 serylvaline 5166 21547 2467 7579 10738 10873 5228 3437 5862 26234 9590 6146 4898 18191 27003 76342 18697 7572 9641 5593 6702 6084 2376 31542 13203 3217 3145 9565 3957 5838 9455 4471 1987 4659 5099 S-lactoylglutathione 18490 13018 14584 25451 11639 16150 17234 15134 23296 21193 8670 11968 20116 16423 19715 26121 37990 11367 2879 21067 11144 5076 18740 7998 23653 21069 14975 16498 17119 14144 S-methylcysteine 8604 17840 15093 26053 22961 16419 8770 60132 25143 17534 16330 78591 22232 36140 21651 27162 28428 30400 28645 27136 16677 12052 26944 37644 70035 25555 34201 38281 37917 30427 13002 52638 30111 61025 S-methylglutathione 21206 11819 19457 22402 38055 18943 18088 33639 21195 45864 30038 38935 27667 19376 21713 24749 14962 46863 21170 24461 24449 29730 24855 41111 16991 26720 23798 29512 29458 19170 48808 35928 33702 41804 32330 41177 sorbitol 100659 216515 114462 158497 94900 76917 59637 139732 129904 134094 111721 124227 128117 177335 134457 202208 170108 205263 54118 92545 102647 86175 153239 109660 85103 166361 84653 78122 155612 82673 109869 107635 96833 68587 108852 104982 spermidine 206728 94695 246471 253082 176614 218906 147796 215930 159291 250628 318796 367025 117242 155123 116075 119715 139506 275620 253697 215133 227939 191251 141701 210395 214344 221031 199621 244197 256146 192253 245995 210359 188492 191539 236674 235279 spermine 69995 57104 37045 41009 56144 183954 141856 31235 45016 49340 27107 35119 37115 27617 60770 27276 45129 34565 37237 23894 sphingosine 114427 33677 29136 26932 42830 24480 21589 stachydrine 177958 689635 226522 1696318 518220 246297 86462 187767 720961 1602389 45001 648037 177620 342950 368022 496999 228599 461326 891878 1019904 605405 965736 516667 270815 127929 65732 711266 347570 134820 158356 23306 66109 277744 114050 305863 278447 stearamide 105966 46692 120985 148412 117032 104907 71687 102555 75713 119819 99727 152838 111149 99009 164659 158609 193005 136906 70400 143233 89645 157353 88862 139394 154040 117858 64824 67235 84906 stearate (18:0) 4559450 4561691 5488479 5495438 5068971 5419862 4693992 5890412 3562628 3888392 4923190 6222961 4556429 6393559 4876668 4582985 6573154 5215384 6540447 4759245 4592144 5009735 4944814 4289055 5760759 4498766 5051082 5519198 5094051 4678103 4056719 4452905 5445400 4930685 4601456 4106458 stearoyl sphingomyelin 1080970 1499823 595117 1358949 824177 738964 796498 1166554 791624 1063829 837701 1413807 832268 1297198 1444918 1669927 1053850 1541653 848236 813899 823800 798138 1756154 903539 1419899 1432943 817202 811978 880553 674163 1622164 1279313 854158 1428059 1128818 992892 succinylcarnitine 202122 247003 174363 167995 255812 162138 90905 125585 213910 152375 154823 273015 64203 75072 140275 131559 141814 185906 132760 156626 206412 210528 176124 156801 171665 148860 195128 216035 137328 124274 134387 145149 243076 193691 193804 185201 taurine 36655 28077 50297 24824 28074 16051 91770 19881 46754 51455 92485 34873 59659 35255 70252 71858 79312 58109 28275 31537 27563 10344 61135 47013 26300 29675 52247 30274 43543 76002 29885 30619 23089 25451 tetradecanedioate 3634 3096 3903 2922 4305 3900 2935 33327 2635 4501 2253 4076 2800 3212 3587 3469 4032 2708 3515 2888 2904 4243 2597 4773 theobromine 19406 195087 70920 26826 72786 108757 197998 139790 51730 70735 166510 301513 35321 163935 91184 56555 93362 160325 29194 25293 107169 40273 54384 57535 163368 22974 179098 125049 threitol 18138 43881 20311 71275 68609 16631 22002 34210 14748 8671 14370 30773 35059 25447 167270 19940 16795 22878 42417 49800 34608 24017 27846 49995 18557 16162 11683 17505 24197 20013 14914 threonate 49773 216478 91312 175939 54838 175272 200312 134716 369801 66176 116226 66387 119645 169292 534190 601341 214457 169347 187675 151691 86344 137250 311856 99004 252193 35546 64488 46342 104790 166526 55622 40294 98993 113020 84255 100015 threonine 1353934 1043057 1804662 1928482 2374679 1381006 459655 1428560 561979 2404442 1224482 2163032 1564394 1680329 800260 1026590 3270808 2040790 1726259 1527739 1948146 1306652 660128 1401587 1803871 1845837 1175877 1571039 2351581 1089375 3131333 2656063 1516642 1370742 1576501 1064232 threonylleucine 41202 79699 31338 63178 70837 74520 71464 58376 44353 134139 32653 123555 41385 64985 267672 383712 668215 114746 63905 91374 29848 38006 35834 18299 488713 208716 11182 12213 93754 31642 29466 49837 32113 11577 33688 27670 threonylphenylalanine 3757 8951 5931 8144 7882 6971 5747 5220 12031 9490 5003 6692 23758 31800 32984 8308 7737 8669 3703 4700 3620 26727 12629 9002 4489 4770 5790 4403 4907 4622 threonylvaline 3503 10329 2616 5736 9095 4912 10441 4224 6731 13656 2432 9386 4836 5124 25678 33257 57614 11738 4772 7644 4913 4154 4246 2803 26914 16357 11138 2381 5086 4260 4150 4333 thymol sulfate 6229 8281 4110 5149 6523 8530 2276 4800 trans-4-hydroxyproline 15089 12556 12749 25021 39194 24882 19492 33425 37256 19987 8796 18466 23933 27817 16515 21253 18047 43476 22513 29792 18008 17433 20437 12413 23000 18394 22723 19498 17395 32347 14436 25045 31296 18012 16546 triethanolamine 240731 tryptophan 1809599 2025088 1827642 2318893 2449870 1984564 1269304 1998600 1383089 1615998 1477811 2709254 1658078 2798878 1660033 2015801 3943438 1803280 1522632 1685650 2251141 1854212 1452936 1650690 2756665 1528697 1429880 1743096 1928057 1555649 2567435 2646155 1906425 1902169 1725215 1498925 tryptophan betaine 45686 117904 839654 37897 817930 1417992 112564 132123 401020 453500 487308 1436401 927688 837325 313897 693025 1958208 2095144 2176140 1946401 886699 510398 624986 220839 215177 62194 419640 464840 475077 281180 102096 351861 651107 74812 1761323 1456719 tyrosine 2363634 3484723 1720301 3380612 3899327 2441431 2050992 2581010 2305502 2408708 2481299 3252870 3201776 2430560 2791623 3583250 5299555 2670162 2603442 2695028 3117117 2170019 2036915 1885898 4281399 2296007 1959040 2126397 2688682 1652980 3412777 3495584 3085512 2447961 2503370 2649353 tyrosylarginine 4264 4203 12910 3370 tyrosylglutamate 7889 6656 7661 8800 6279 8131 6640 17518 4592 7224 6267 4457 12277 8397 7693 6492 10381 4346 4700 tyrosylhistidine 4135 7991 3430 7863 52493 9088 6179 urate 1112835 1424492 998893 1953443 1844978 725877 1233134 1771396 1855901 1147883 613752 1290186 748286 1462529 1335394 1528890 2036422 1794233 931214 1195963 1384323 735507 2161934 2254756 1238703 803268 1466674 1388488 996986 426410 1285365 771081 1525850 1201963 1764553 1118983 urea 2191444 2056701 1347409 7868304 1488307 3566053 1828186 2488313 4144112 1248127 1310477 2207463 941725 4357940 1799730 2071882 3609057 1717956 2065955 1966875 2347792 1560228 3057600 4858448 1820383 404938 3556944 4322384 1464235 2956953 1404472 1462508 2477417 1670312 2324719 1274875 uridine 124952 205108 101111 114556 148755 133430 98546 145908 106197 75377 93072 130560 99763 149898 114192 86953 132878 100191 118102 110519 106931 94479 183782 111499 173501 100462 76868 105145 58078 95104 154729 171894 153061 128526 98417 72740 valine 6058431 7471608 4665382 11491831 8256678 6113695 4735784 7063115 5302533 6019618 5514871 8451010 7117903 5988670 5670904 7855540 12677858 6936628 5949864 5579217 9943061 6671106 5791165 5946684 11383983 5854246 7728148 6005505 5889956 4103312 9856336 9968669 7138108 7050031 5712187 5036144 valylalanine 10330 23304 7357 12486 15270 14783 14122 8704 6881 17609 7100 16222 13237 8099 33922 42709 89554 14006 9064 16544 10867 9552 11035 8603 33785 17389 7122 4380 19888 7287 7655 9827 10800 6858 9805 9604 valylasparagine 3682 3723 14586 7957 4109 valylaspartate 39391 58528 33166 51870 53609 47760 41626 46137 16606 47772 38274 71010 66726 56449 59711 60409 269837 23911 26385 37224 38797 53755 35323 44801 117143 68025 18169 25525 49941 41934 39006 42939 67434 56020 36884 31436 valylglutamate 37156 35369 42198 59783 62487 101067 61992 89305 48985 52941 35733 89034 36132 116584 90271 132754 120373 50892 18268 51078 32226 78377 54822 30377 135815 120497 12468 11035 42856 45325 33563 34589 107309 73689 28925 13700 valylglycine 10687 7283 5152 9501 6530 8613 7199 7770 3564 6840 6689 13931 10028 8236 11655 12535 33931 5217 4230 7168 5113 7938 5634 5486 13037 11048 4119 2865 7925 6107 4985 4042 9734 8392 5635 6372 valylhistidine 6358 25691 4988 9834 8060 19506 16817 4260 7812 17141 3412 6294 6174 6204 40886 47826 66479 7577 5225 12862 4868 5800 13709 4983 31036 10746 5282 4591 13453 7373 4076 5399 5471 3028 6508 8067 valylleucine 32602 27127 19196 47908 29349 59887 51069 31935 34147 47512 24033 45116 21996 53433 127360 154014 332102 41938 23114 37434 16433 24277 43416 21646 260247 80635 13527 13748 38622 23196 12634 16797 32618 18771 24128 18883 valylmethionine 8685 14308 7076 7704 valylphenylalanine 4676 5280 13792 16012 2938 valylserine 3165 3043 7568 2896 2415 4785 3319 17901 23298 23679 3096 2094 4521 2787 17389 7423 2991 valylthreonine 3859 4785 1661 3951 5007 5196 6513 2738 2982 7931 5650 3794 20704 25289 36961 3306 3408 4657 2622 4145 21012 9946 4876 2078 2573 2045 2556 valylvaline 7600 5328 2956 9011 6787 13698 10464 7505 8443 11696 4500 9746 4609 7247 25046 29038 63226 10391 7232 7628 4264 3572 7197 3985 37693 15107 2373 3049 8318 4207 3549 4864 2947 5554 4464 VGAHAGEYGAEALER* 21829 xanthine 8731 18029 12248 7455 6029 16472 13711 15594 15102 15093 7504 9998 27442 15036 12045 22909 4173 4252 17393 4699 14988 13279 11520 35305 7981 10338 11314 13329 11902 8588 13587 22966 13156 8759 10245 xylonate 21769 17850 26520 96196 24499 24561 20880 50616 20134 29122 44845 44113 30585 54332 48822 28899 40865 35166 7670 18458 18826 70816 44519 23557 26615 32899 43211 25087 54558 39601 22010 25086 43534 19706 xylose 39975 36620 120848 16005 29833 33807 18506 48759 31456 41697 50987 28285 29170 169297 39105 126866 47737 19074 42350 29167 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1,2-propanediol 1,5-anhydroglucitol (1,5-AG) 1,6-anhydroglucose 10-heptadecenoate (17:1n7) 13-HODE + 9-HODE 1-arachidonoylglycerophosphocholine (20:4n6)* 1-arachidonoylglycerophosphoethanolamine* 1-arachidonoylglycerophosphoinositol* 1-docosahexaenoylglycerophosphoethanolamine* 1-linoleoylglycerophosphocholine (18:2n6) 1-linoleoylglycerophosphoethanolamine* 1-oleoylglycerophosphocholine (18:1) 1-oleoylglycerophosphoethanolamine 1-oleoylplasmenylethanolamine* 1-palmitoylglycerophosphocholine (16:0) 1-palmitoylglycerophosphoethanolamine 1-palmitoylplasmenylethanolamine* 1-stearoylglycerophosphocholine (18:0) 1-stearoylglycerophosphoethanolamine 1-stearoylglycerophosphoinositol 1-stearoylglycerophosphoserine* 1-stearoylplasmenylethanolamine* 2,3-diphosphoglycerate 2-aminobutyrate 2-aminooctanoate 2-arachidonoylglycerophosphocholine* 2-arachidonoylglycerophosphoethanolamine* 2-docosahexaenoylglycerophosphoethanolamine* 2-ethylhexanoate (isobar with 2-propylpentanoate) 2-hydroxyacetaminophen sulfate* 2-hydroxybutyrate (AHB) 2-hydroxyglutarate 2-hydroxyhippurate (salicylurate) 2-hydroxyibuprofen 2-linoleoylglycerophosphocholine* 2-linoleoylglycerophosphoethanolamine* 2-methoxyacetaminophen sulfate* 2-methylbutyrylcarnitine (C5) 2-oleoylglycerophosphocholine* 2-oleoylglycerophosphoethanolamine* 2-palmitoylglycerophosphocholine* 2-palmitoylglycerophosphoethanolamine* 3-(4-hydroxyphenyl)lactate 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 3-dehydrocarnitine* 3-hydroxybutyrate (BHBA) 3-indoxyl sulfate 3-methyl-2-oxobutyrate 3-methyl-2-oxovalerate 3-methylhistidine 3-phosphoglycerate 4-acetamidophenol 4-acetaminophen sulfate 4-androsten-3beta,17beta-diol disulfate 1* 4-ethylphenylsulfate 4-hydroxyphenylpyruvate 4-methyl-2-oxopentanoate 4-vinylphenol sulfate 5-oxoproline 6-phosphogluconate 7-alpha-hydroxycholesterol 7-beta-hydroxycholesterol 7-ketocholesterol acetylcarnitine adenosine adenosine 5'-diphosphate (ADP) adenosine 5'-monophosphate (AMP) adrenate (22:4n6) alanine alanylglutamate alanylhistidine alanylisoleucine alanylleucine alanylphenylalanine alanyltryptophan alanylvaline allantoin alpha-hydroxyisovalerate alpha-ketoglutarate alpha-tocopherol androsterone sulfate arabinose arabitol arabonate arachidonate (20:4n6) arginine arginylphenylalanine asparagine asparagylleucine asparagylvaline aspartate beta-alanine betaine beta-sitosterol biliverdin caffeine caprate (10:0) caproate (6:0) caprylate (8:0) carboxyibuprofen carnitine catechol sulfate C-glycosyltryptophan* chiro-inositol cholate cholestanol cholesterol choline choline phosphate cis-vaccenate (18:1n7) citrate citrulline creatine creatinine cyclo(leu-ala) cysteinylglycine dehydroisoandrosterone sulfate (DHEA-S) deoxycarnitine dihomo-linoleate (20:2n6) dihomo-linolenate (20:3n3 or n6) dihydroxyacetone phosphate (DHAP) dimethyl sulfoxide (DMSO)* dimethylarginine (SDMA + ADMA) docosahexaenoate (DHA; 22:6n3) docosapentaenoate (n3 DPA; 22:5n3) docosapentaenoate (n6 DPA; 22:5n6) dodecanedioate doxycycline EDTA eicosapentaenoate (EPA; 20:5n3) eicosenoate (20:1n9 or 11) epiandrosterone sulfate ergothioneine erythritol erythronate* ethanolamine flavin adenine dinucleotide (FAD) fructose fumarate gamma-glutamylglutamate gamma-glutamylleucine gamma-glutamylthreonine* gamma-glutamylvaline gluconate glucose glucose-6-phosphate (G6P) glutamate glutamine glutathione, oxidized (GSSG) glutathione, reduced (GSH) glycerate glycerol 2-phosphate glycerol 3-phosphate (G3P) glycerophosphorylcholine (GPC) glycine glycochenodeoxycholate glycodeoxycholate glycoursodeoxycholate glycylglutamate glycylleucine guanine guanosine 5'- monophosphate (5'-GMP) guanosine 5'-diphospho-fucose gulono-1,4-lactone heme hippurate histidine histidylisoleucine histidylphenylalanine hydroxybutyrylcarnitine* hypotaurine hypoxanthine ibuprofen iminodiacetate (IDA) indoleacrylate inosine inosine 5'-monophosphate (IMP) Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate Isobar: leucylisoleucine, isoleucylleucine Isobar: pentulose 5-phosphates isobutyrylcarnitine isoleucine isoleucylaspartate isoleucylglutamate isoleucylglycine isoleucylhistidine isoleucylserine isovalerylcarnitine kynurenine lactate lathosterol leucine leucylalanine leucylaspartate leucylglutamate leucylglycine leucylhistidine leucylleucine leucylphenylalanine leucylserine leucylthreonine leucyltryptophan linoleate (18:2n6) linolenate [alpha or gamma; (18:3n3 or 6)] lysine lysylphenylalanine lysylvaline malate maltose maltotetraose maltotriose mannitol mannose mannose-6-phosphate margarate (17:0) mead acid (20:3n9) methionine methylphosphate myo-inositol myristoleate (14:1n5) N6-acetyllysine N-acetylalanine N-acetylglycine N-acetylmannosamine N-acetylmethionine N-acetylmethionine sulfoxide N-acetylneuraminate N-acetylphenylalanine naproxen N-delta-acetylornithine* nicotinamide N-methyl proline nonadecanoate (19:0) N-palmitoyl-D-erythro-sphingosine oleate (18:1n9) oleoylcarnitine ophthalmate ornithine orotate p-acetamidophenylglucuronide palmitate (16:0) palmitoleate (16:1n7) palmitoyl sphingomyelin palmitoylcarnitine pantothenate paraxanthine p-cresol sulfate pelargonate (9:0) pentadecanoate (15:0) phenol red phenol sulfate phenylacetylglutamine phenylalanine phenylalanylaspartate phenylalanylglutamate phenylalanylleucine phosphate phosphoenolpyruvate (PEP) pipecolate pregn steroid monosulfate* pregnen-diol disulfate* proline prolylglutamate prolylthreonine propionylcarnitine pseudouridine pyroglutamine* pyrophosphate (PPi) pyruvate quinate ribose 5-phosphate ribulose S-adenosylhomocysteine (SAH) salicylate sarcosine (N-Methylglycine) scyllo-inositol serine serylleucine serylphenyalanine serylvaline S-lactoylglutathione S-methylcysteine S-methylglutathione sorbitol spermidine spermine sphingosine stachydrine stearamide stearate (18:0) stearoyl sphingomyelin succinylcarnitine taurine tetradecanedioate theobromine threitol threonate threonine threonylleucine threonylphenylalanine threonylvaline thymol sulfate trans-4-hydroxyproline triethanolamine tryptophan tryptophan betaine tyrosine tyrosylarginine tyrosylglutamate tyrosylhistidine urate urea uridine valine valylalanine valylasparagine valylaspartate valylglutamate valylglycine valylhistidine valylleucine valylmethionine valylphenylalanine valylserine valylthreonine valylvaline VGAHAGEYGAEALER* xanthine xylonate xylose METABOLITES_END #END