Metabolite_name RefMet_name S00022448 S00022447 S00022449 S00022438 S00022439 S00022441 S00022442 S00022443 S00022444 S00022440 S00022445 S00022446 Factors - level of dysplasia:HGD | malignant transformation:No level of dysplasia:HGD & PDA | malignant transformation:yes level of dysplasia:HGD & PDA | malignant transformation:Yes level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:N/A | malignant transformation:No level of dysplasia:N/A | malignant transformation:No level of dysplasia:N/A | malignant transformation:No 16:0-18:0 PC (M+H)+ PC 16:0_18:0 38280 50212 7094 403507 201035 841671 266719 16:0-18:0 PC (M+NA)+ PC 16:0_18:0 28555 145184 87577 13242 87440 16:0 LYSO PC (M+H)+ LPC 16:0 11050 16:0 LYSO PC (M+NA)+ LPC 16:0 142543 8189 56767 809794 68680 432475 479486 134610 17ALPHA-HYDROXYPROGESTERONE (M+H)+ 17alpha-Hydroxyprogesterone 4166 46747 2014 18:0 LYSO-PE (M+H)+ LPE 18:0 36273 14570 210491 965759 38553 244001 240890 32533 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 1-Aminocyclopropanecarboxylic acid 36522 34732 88304 16686 108910 105347 140532 104287 1-METHYLADENOSINE (M+H)+ 1-Methyladenosine 13216 11356 24550 12398 6329 6281 8284 23130 42075 21318 1-METHYLXANTHINE (M+H)+ 1-Methylxanthine 1360949 2194184 1501732 5496309 3892676 3798417 5451707 6778938 3788562 20:0 LYSO PC (M+NA)+ LPC 20:0 1255 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 25-Hydroxycholesterol 98358 36550 46947 565643 38389 43773 37010 44887 276162 295522 76801 47362 2-DEOXY-D-GLUCOSE (M+NA)+ 2-Deoxy-glucose 26572 53857 58240 40513 34484 10409 58259 55805 114064 43377 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ Hydroxyphenyllactic acid 52917 15134 54860 46358 22178 6680 26674 30019 56488 3-AMINOISOBUTYRIC ACID (M+H)+ 3-Aminoisobutanoic acid 19503 14242 13684 14458 20500 12426 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 3-Dehydroshikimate 6584 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 3-Hydroxybenzaldehyde 205155 159469 101509 86189 399598 34440 13578 130227 156914 132280 89743 3-METHYLADIPIC ACID (M+NA)+ 3-Methyladipic acid 15318 16596 5831 8488 7372 16332 3-METHYLXANTHINE (M+H)+ 3-Methylxanthine 14100000 21500000 14300000 50000000 36900000 36000000 49900000 61578968 35400000 4-ACETAMINOPHEN SULFATE (M+H)+ Paracetamol sulfate 92588 107794 114390 4229 4-GUANIDINOBUTANOIC ACID (M+H)+ 4-Guanidinobutanoic acid 53673 134334 158979 9704 33428 45047 166865 92939 201208 4-HYDROXY-L-PROLINE (M+H)+ cis-4-Hydroxyproline 61708 119394 28695 155615 41303 12819 62198 35788 200647 91196 50287 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 4-Quinolinecarboxylic acid 1390 10349 5-AMINOPENTANOIC ACID (M+H)+ 5-Aminopentanoic acid 1327506 2139556 827308 4783831 110855 132611 49633 1085811 4503560 5844589 4782296 1843769 5-HYDROXYINDOLEACETIC ACID (M+H)+ 5-Hydroxyindoleacetic acid 3248 5-HYDROXYTRYPTOPHAN (M+H)+ 5-Hydroxy-tryptophan 38924 49235 17392 17136 90013 109079 50972 5^-METHYLTHIOADENOSINE (M+H)+ 5'-Methylthioadenosine 24381 36285 177852 103199 29504 6915 18372 12825 23429 28302 6785 5-OXOPROLINE (M+H)+ Pyroglutamic acid 1033694 165368 98302 824132 80994 601119 80866 870113 650255 1456022 3386967 5664200 ACETAMINOPHEN (TN TYLENOL) (M+H)+ Acetaminophen 2042667 5252967 10800000 13170 199528 1017223 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ Acetaminophen 1506590 3478181 6572214 258163 1316695 ACETYLCARNITINE (M+H)+ CAR 2:0 4386750 183640 236757 2804141 363698 ADENOSINE 5^-MONOPHOSPHATE (M+H)+ AMP 8422 4750 1049 1219 471518 67578 ADENOSINE (M+H)+ Adenosine 404826 47539 498722 566402 50641 ADIPIC ACID (M+NA)+ Adipic acid 77663 6610 56596 35499 6929 15637 14541 42748 641433 148638 ALPHA-LINOLENIC ACID (M+NA)+ alpha-Linolenic acid 13380 46936 28451 11463 23894 25034 34045 17806 11396 23471 24386 26206 ALPHA-TOCOPHEROL (M+H)+ alpha-Tocopherol 5355 22609 4666 817637 10893 444528 209718 25680 ASPARAGINE (M+H)+ Asparagine 12923 11229 22127 35492 35535 4638 22858 15274 30663 29524 33916 AZELAIC ACID (M+H)+[-H2O] Azelaic acid 38176 7273 29370 29485 11895 23203 15606 15405 17753 43595 26187 AZELAIC ACID (M+NA)+ Azelaic acid 79034 21737 64793 63740 28090 53380 33402 36864 44826 113494 58870 BILIVERDIN (M+H)+ Biliverdin 389004 10910 1528 955658 1318 37175 21093 34571 101371 2436622 1256357 7889 BILIVERDIN (M+NA)+ Biliverdin 21493 51092 1141 6029 133066 81104 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ bis(2-Ethylhexyl)phthalic acid 99243 146991 172002 87098 129439 104198 133131 132682 113719 112234 127306 98866 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ bis(2-Ethylhexyl)phthalic acid 85454 129790 148705 88639 120284 97614 118843 113973 106345 132404 122372 90952 CAFFEINE (M+H)+ Caffeine 1500282 1498193 3822711 1137639 189858 1619725 56318 122782 1003599 4829985 117824 240727 CARNITINE (M+H)+ Carnitine 682768 36276 8603 78708 56167 2741 132923 11201 9693 21526 32176 29265 CARNOSINE (M+H)+ Carnosine 4917 15325 22181 5990 2222 8632 12951 7707 7101 CHOLESTEROL HYDROGEN SULFATE M+H Cholesterol sulfate 4604 3822 8489 CHOLESTEROL (M+H)+[-H2O] Cholesterol 495236 124007 92920 298012 143584 13482 36562 833443 219137 789291 10153 CHOLIC ACID (2M+H)+ Cholic acid 192845 CHOLIC ACID (2M+H)+[-H2O] Cholic acid 10289 CHOLIC ACID (2M+NA)+ Cholic acid 349530 CHOLIC ACID (M+NA)+ Cholic acid 879032 4276 8472 CHOLINE M+ Choline 117953 456357 624885 523545 2615744 168142 503788 48244 589766 1027542 549255 398603 CHOLINE PHOSPHATE (M+H)+ Choline phosphate 10163 12065 13972 14733 4538 23064 18099 45088 51523 CITRIC ACID (M+NA)+ Citric acid 300793 412868 226985 156971 67679 830245 13298 228477 92367 175560 93261 540847 CORTICOSTERONE (M+H)+ Corticosterone 4861 1321 3092 4376 1596 18054 6394 CORTICOSTERONE (M+NA)+ Corticosterone 7627 11097 7913 1628 2824 7093 4116 5988 6385 29388 10098 CORTISOL (M+H)+ Cortisol 10508 59747 50928 35955 38620 20740 40161 11700 64663 59662 136274 17983 CORTISOL (M+NA)+ Cortisol 24508 138246 113918 76287 74992 43383 95624 26735 126625 108195 240460 30368 CORTISONE (M+H)+ Cortisone 25757 8692 2298 12153 23083 11663 9722 9573 9300 7946 11164 7429 CREATINE (M+H)+ Creatine 97533 162253 37708 307451 37085 118940 390377 CYSTATHIONINE (M+H)+ Cystathionine 13773 9973 3179 9588 5039 21387 10219 CYSTATHIONINE (M+H)+[-H2O] Cystathionine 9243 13652 9482 2691 2053 6799 4962 35320 16927 CYSTATHIONINE (M+NA)+ Cystathionine 7193 10749 1119 3950 18733 CYTIDINE (2M+H)+ Cytidine 7807 DECANOIC ACID (2M+NA)+ Capric acid 5846 70300 5662 14946 17973 16658 DEHYDROEPIANDROSTERONE (M+H)+ Dehydroepiandrosterone 10694 DEOXYCHOLIC ACID (2M+NA)+ Deoxycholic acid 15045 2174 DEOXYCHOLIC ACID (M+NA)+ Deoxycholic acid 213229 4782 23452 39122 28494 DEOXYURIDINE (M+NA)+ Deoxyuridine 11354 2725 DESMOSTEROL (M+H)+[-H2O] Desmosterol 3149 19621 7648 181455 6523 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] DG 16:0_16:0 5359 1882 33394 4389 28754 DIPALMITOYL-GLYCEROL (M+NA)+ DG 16:0_16:0 92160 62043 34023 230494 5702 6125 20030 9894 39532 78998 40020 6168 DODECENOYLCARNITINE (*) II M+ CAR 12:1 64749 1957 40982 17222 37103 47075 82418 21184 13024 EICOSANOYLCARNITINE (*) (M+H)+ CAR 20:0 178200 100631 EICOSENOYLCARNITINE (*) (M+H)+ CAR 20:1 32904 3093 285027 1969 139316 8945 1287 ELAIDIC ACID (M+H)+ Elaidic acid 8156 21837 52468 11923 9922 18169 13013 18129 16636 14722 EPINEPHRINE (M+H)+ Epinephrine 2090 97289 11448 37589 79762 24014 3781 60441 42938 79603 255775 ETHYLMALONIC ACID (M+NA)+ Ethylmalonic acid 1796 14310 128980 13745 352333 74044 23961 FLUCYTOSINE (M+H)+ Flucytosine 18823 16814 10474 17368 14671 6973 11184 21110 31073 65073 297394 GLUCOSE (2M+NA)+ Glucose 28713 42639 4432 38851 13909 138499 39845 GLUCOSE (M+NA)+ Glucose 219969 863377 110767 21666 82058 41059 40417 36226 375761 356100 2097369 887540 GLUTAMINE (M+NA)+ Glutamine 8113 24691 43679 GLUTARYLCARNITINE (*) (M+H)+ CAR DC5:0 474792 80070 158399 38724 4101 96793 359437 440285 921412 305810 GLUTATHIONE OXIDIZED (M+H)+ Glutathione 29340 2840 GLUTATHIONE OXIDIZED (M+H2)+2 Glutathione 105985 GLYCEROL MYRISTATE (M+H)+[-H2O] MG 14:0 1441 12542 5977 3315 2634 GLYCEROL MYRISTATE (M+NA)+ MG 14:0 8506 5564 188066 46023 5769 8274 4420 10640 9651 27265 8248 4577 GLYCOCHOLIC ACID (2M+H)+ Glycocholic acid 6181 62181 GLYCOCHOLIC ACID (2M+NA)+ Glycocholic acid 10293 158140 GLYCOCHOLIC ACID (M+H)+ Glycocholic acid 93817 6056 9185 35787 17802 54113 9134 29394 47603 345588 1231993 30675 GLYCOCHOLIC ACID (M+H)+[-H2O] Glycocholic acid 43620 4994 18322 9912 27045 4812 16910 21586 175738 635575 15134 GLYCOCHOLIC ACID (M+NA)+ Glycocholic acid 48799 19995 30530 208178 907847 15451 GUANOSINE (M+H)+ Guanosine 37479 123730 329859 143973 51518 14511 98848 2438 2192 HEXANOYLCARNITINE (*) M+ CAR 6:0 224656 17372 143682 127296 2220 116582 3725 145559 80141 157195 18666 14075 HIPPURIC ACID (M+H)+ Hippuric acid 436272 329828 208929 191117 888235 1689 26471 376384 339798 283763 188735 HIPPURIC ACID (M+NA)+ Hippuric acid 480856 339240 216424 226961 4409 915953 71005 389497 375778 HYPOXANTHINE (M+H)+ Hypoxanthine 1882690 1779758 6641879 1210978 251454 786382 715073 1315733 3657415 2057155 HYPOXANTHINE (M+NA)+ Hypoxanthine 378007 352185 863450 174028 258088 595456 361592 261350 423028 453449 50234 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 2902 98709 INDOLE-3-ACETIC ACID (M+H)+ Indoleacetic acid 95839 42353 16422 72038 25405 53134 7779 16699 122312 89683 77306 101900 INDOLE-3-ACETIC ACID (M+NA)+ Indoleacetic acid 50347 23040 10242 40157 13094 25456 5878 10495 63368 51150 42365 53147 ISO-BUTYRYLCARNITINE (*) (M+H)+ CAR 3:0;2Me 1886380 667019 458589 594065 27232 463139 272482 576823 107307 281401 ISOLEUCINE (M+H)+ Isoleucine 35300000 57000000 19500000 74000000 64000000 454375 5606347 11500000 75600000 75200000 88729840 76000000 ISOLEUCINE (M+NA)+ Isoleucine 279239 559445 261836 698250 651181 4238 580489 597107 652834 636207 ISOVALERYLCARNITINE (*) (M+H)+ CAR 4:0;3Me 247507 221835 1432322 53355 276592 234221 432835 210327 207698 KYNURENIC ACID (M+H)+ Kynurenic acid 39824 9180 5140 21081 12278 9398 KYNURENINE (M+H)+ Kynurenine 155575 234147 157715 530233 36955 9464 34887 727568 1010717 820619 163192 LANOSTEROL (M+NA)+ Lanosterol 11308 2007 34791 L-ARGININE (M+H)+ Arginine 16851 47670 12199 73559 31361 5084 23025 42745 44458 49214 L-ARGININE (M+NA)+ Arginine 10057 98512 11015 102986 30371 4700 14224 4596 109597 20146 103097 104712 L-HISTIDINE (M+NA)+ Histidine 6075 12236 8397 12958 19597 8781 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ Tryptophan 5927328 6472884 6427947 5418999 5596913 6790892 6114627 6509369 5393273 5157575 5143762 5922678 LUMICHROME (M+NA)+ Lumichrome 2251 LYSINE (M+H)+ Lysine 53979 58624 27596 184429 62221 1380 3591 15054 114509 102636 136321 57074 LYSINE (M+NA)+ Lysine 17992 17991 7018 51588 39927 4465 32972 27105 35492 15764 METHIONINE (M+H)+ Methionine 1073090 2400877 1519765 4880084 1248417 26148 91228 319237 5001075 5512388 6643353 3776371 METHYL BETA-D-GALACTOSIDE (M+NA)+ Methyl beta-D-galactoside 2140 1214 4694 15262 METHYL INDOLE-3-ACETATE (M+H)+ Indole-3-methyl acetate 6973 2926 5024 2412 7371 6104 METHYL INDOLE-3-ACETATE (M+NA)+ Indole-3-methyl acetate 9944 8786 6658 3124 12251 6438 1630 1395 N-ACETYL-D-GLUCOSAMINE (M+NA)+ N-Acetyl-D-glucosamine 16792 2751 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] N-Acetylmethionine 1778 N-ACETYL-DL-SERINE (M+H)+ N-Acetylserine 133558 11965 25478 5471 1706 2666 30477 14300 N-ACETYL-DL-SERINE (M+H)+[-H2O] N-Acetylserine 202997 61511 985108 3513 636383 64085 550960 1473798 3017401 4070755 N-ACETYL-D-TRYPTOPHAN (M+H)+ N-Acetyl-D-tryptophan 2065 8983 N-ACETYL-D-TRYPTOPHAN (M+NA)+ N-Acetyl-D-tryptophan 4454 N-ACETYL-L-LEUCINE (M+H)+ N-Acetylleucine 1954 5242 4645 6045 3637 2810 N-ACETYL-L-LEUCINE (M+NA)+ N-Acetylleucine 5284 4151 9744 8542 4908 N-ACETYL-L-PHENYLALANINE (M+H)+ N-Acetylphenylalanine 5090 N-ACETYL-L-PHENYLALANINE (M+NA)+ N-Acetylphenylalanine 3371 1656 4008 1067 N-ACETYLNEURAMINIC ACID (M+NA)+ N-Acetylneuraminic acid 7246 4636 11669 37627 11929 31826 29050 NAPROXEN (M+H)+ Naproxen 4961 2524788 6014641 574257 NAPROXEN (M+NA)+ Naproxen 1229966 2763252 323279 NICOTINAMIDE (M+H)+ Niacinamide 419981 878179 558592 978359 365100 NICOTINIC ACID (M+H)+ Nicotinic acid 11108 NONANOIC ACID (M+NA)+ Pelargonic acid 3419 1626 3462 1733 1815 1403 OCTANOYLCARNITINE (*) (M+H)+ CAR 8:0 393216 18823 158773 207116 1698 173384 6924 252705 225690 226457 44039 15723 OCTENOYLCARNITINE (*) M+ CAR 8:1 702965 37933 312830 715586 2964 3626 463677 99464 748363 41103 44583 OLEAMIDE (M+H)+ Oleamide 13255 13346 8868 16526 15550 15103 15416 16700 9894 15432 OLEIC ACID (M+H)+ Oleic acid 11121 9480 4669 5922 14409 13627 18175 12956 3692 7849 9100 19704 OLEIC ACID (M+NA)+ Oleic acid 3747 8280 OLEOYL-GLYCEROL (M+H)+ MG 18:1 7826 128486 48019 12417 25836 4411 OLEOYL-GLYCEROL (M+H)+[-H2O] MG 18:1 96413 OLEOYL-GLYCEROL (M+NA)+ MG 18:1 72289 272035 10500000 933425 12959 18405 401609 1309792 120439 OMEPRAZOLE (M+H)+ Omeprazole 61709 31030 6189 9956 OMEPRAZOLE SULFONE (M+H)+ Omeprazole sulfone 263881 32688 16238 6691 80385 ORNITHINE (M+H)+ Ornithine 30294 31682 9089 22331 4492 4884 6399 32182 54438 60330 26352 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ p-Acetamidophenylglucuronide 70984 58335 645601 2011 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ p-Acetamidophenylglucuronide 256787 62679 406957 5070 2613 27002 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ p-Acetamidophenylglucuronide 807165 471397 2022025 51443 12323 80221 PANTOTHENIC ACID (M+H)+ Pantothenic acid 98858 18798 46941 48626 24780 34819 25002 24919 61212 62507 124361 PANTOTHENIC ACID (M+NA)+ Pantothenic acid 83871 11972 31160 44385 21208 19446 16332 17445 65337 61122 254588 PHENYLALANINE (M+H)+ Phenylalanine 395696 350857 450672 795480 526327 206852 1820652 477309 974259 1007205 649916 PROGESTERONE (M+H)+ Progesterone 3655 16265 PROLINE (M+H)+ Proline 6473 6056 299692 6735 14531 12660 13911 21471 9101 PROPIONYLCARNITINE (*) (M+H)+ CAR 3:0 1876855 7911 376211 355053 61980 1325889 96125 837315 24737 PROSTAGLANDIN E2 (M+H)+ PGE2 48909 15027 50087 5938 139337 144206 7095 RAFFINOSE (M+NA)+ Raffinose 2949 3083 4043 33430 9096 1401 5063 6755 9200 67048 3182 RIBOFLAVIN (M+H)+ Riboflavin 6822 2227 7645 4138 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ S-Adenosylhomocysteine 9042 17626 28481 2082 13344 4978 6930 38941 29531 SEBACIC ACID (M+H)+[-H2O] Sebacic acid 12418 SEBACIC ACID (M+NA)+ Sebacic acid 25530 3592 14065 4468 4057 4137 8368 8796 13983 5582 SEROTONIN (M+H)+ Serotonin 170568 669027 SEROTONIN (M+NA)+ Serotonin 115841 15328 46021 SPERMIDINE (M+H)+ Spermidine 15522 41659 1501014 59595 4289 55993 12841 12173 22070 SUBERIC ACID (M+H)+[-H2O] Suberic acid 16876 2578 11813 5209 3669 4011 6528 5016 14520 6784 SUBERIC ACID (M+NA)+ Suberic acid 44051 10162 25869 26057 14738 13788 13085 15405 13250 42382 20671 SUCROSE (M+NA)+ Sucrose 17840 33598 69137 6991 12968 18075 43361 7424 TAUROCHOLIC ACID (M+H)+[-H2O] Taurocholic acid 4649 31450 110173 TAUROCHOLIC ACID (M+NA)+ Taurocholic acid 8660 43891 147471 TETRADECENOYLCARNITINE (*) M+ CAR 14:1 37500 18154 THEOBROMINE (M+H)+ Theobromine 304977 392235 1156472 386063 946248 1057722 57718 477004 178146 1375815 1242592 336212 THEOBROMINE (M+NA)+ Theobromine 56469 94394 13156 11219 9587 7119 26160 13670 THEOPHYLLINE (M+H)+ Theophylline 207317 264297 151697 266523 53841 402631 THEOPHYLLINE (M+NA)+ Theophylline 55438 92676 105076 43595 86515 11499 101239 23099 THROMBOXANE B2 (M+NA)+ TXB2 1027 2377 3802 2168 1270 11275 THYMIDINE (M+H)+ Thymidine 2931 THYMIDINE (M+NA)+ Thymidine 74556 1243 THYROXINE (M+H)+ Thyroxine 24779 5342 24154 6560 1943 8724 37025 23051 22529 3812 TRYPTOPHAN (M+H)+ Tryptophan 9883585 11100000 9292182 22300000 21100000 22800000 21400000 28282924 15900000 TRYPTOPHAN (M+NA)+ Tryptophan 265945 311989 377263 592871 536777 566625 721793 805316 443544 TYROSINE (M+H)+ Tyrosine 4605757 3539309 2906025 12900000 8722895 102294 578800 872892 10700000 10500000 15041178 7688619 TYROSINE (M+NA)+ Tyrosine 206438 67502 58726 375121 537547 12634 153095 163110 133436 403303 URIC ACID (M+H)+ Uric acid 2572103 2704709 2423271 2886243 115347 5468583 427383 1488037 2245892 3456717 1470191 2312363 URIDINE (M+H)+ Uridine 97674 252147 9820 14498 12036 URIDINE (M+NA)+ Uridine 33211 54030 196102 15400 13100 26540 65700 33200 81400 25970 UROCANIC ACID (M+H)+ Urocanic acid 16354 VALINE (M+H)+ Valine 3820829 6538902 2802675 9521832 3419250 140186 219513 1085811 10100000 9759779 12763212 9913704 VALINE (M+NA)+ Valine 84344 134985 57182 158971 109399 2064 184719 157963 287454 186865 XANTHOSINE (M+H)+ Xanthosine 2957 9458 18198 4442 5003