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Showing structure for #
44176397 -OEChem-10181905033D 94 98 0 1 0 0 0 0 0999 V2000 5.2703 0.7413 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7226 0.6540 0.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 -1.5337 -2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 -1.7531 -1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -1.5479 1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9168 1.2240 3.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 0.6229 -0.1029 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4522 -0.3605 0.6178 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6901 0.3910 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4065 1.0118 -0.0943 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8010 2.0327 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -0.3671 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 -1.6395 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 1.0108 -0.9217 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7299 -1.1392 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 2.1160 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 0.2838 -1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 0.9412 0.1135 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6895 -0.3354 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 2.1468 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.4908 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 1.2610 -2.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 -0.3744 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 2.1133 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -1.4642 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 0.7609 -0.5388 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0959 2.4449 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1746 0.2235 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0448 -0.4820 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -0.1025 -0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2442 -1.2044 0.5199 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1887 -0.6778 -1.2078 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5723 -0.6628 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2328 -1.4762 -0.4271 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0578 -2.7062 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 -0.1405 1.6016 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7391 -0.6908 0.7828 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7573 0.8368 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7930 -1.4123 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0485 0.7446 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -0.0097 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 0.8307 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 1.2781 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 2.3098 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 2.7863 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -2.2692 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -2.2432 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 -1.6559 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 -1.3887 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 2.0786 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 3.1031 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -0.6320 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 0.1351 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 1.0946 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9980 0.7959 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 2.0808 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 3.1268 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -2.4715 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 2.2880 -2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 0.5774 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 1.1181 -3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -1.3387 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -0.3198 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 2.3335 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 2.9070 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 -2.4165 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 0.6347 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 2.7050 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 2.7940 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 3.0214 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3282 0.2982 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8952 -0.5557 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 -0.9274 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2719 -1.0514 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6686 0.1233 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5579 -0.8111 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8329 -2.4502 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1507 -2.9523 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7970 -3.2946 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0698 -3.0415 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9702 -0.9554 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 0.1269 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7394 1.0563 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9738 1.4291 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7156 1.1863 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8174 -1.3756 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7234 -0.9705 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7933 -2.4613 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 -2.2496 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5967 1.6128 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6858 0.1907 3.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7173 -0.9052 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 -2.2697 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2445 1.7876 4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 2 36 1 0 0 0 0 3 32 1 0 0 0 0 3 89 1 0 0 0 0 4 34 1 0 0 0 0 4 92 1 0 0 0 0 5 37 1 0 0 0 0 5 93 1 0 0 0 0 6 40 1 0 0 0 0 6 94 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 43 1 0 0 0 0 11 16 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 55 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 25 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 2 0 0 0 0 28 71 1 0 0 0 0 29 31 1 0 0 0 0 29 72 1 0 0 0 0 30 32 1 0 0 0 0 30 73 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 31 74 1 0 0 0 0 32 34 1 0 0 0 0 32 75 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 76 1 0 0 0 0 34 37 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44176397 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 19 6 12 10 29 21 16 30 25 18 7 15 20 13 14 22 11 4 9 17 26 8 28 24 2 5 27 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.56 10 0.14 12 -0.28 14 0.14 18 0.14 19 -0.28 2 -0.56 21 -0.15 23 0.14 25 -0.15 26 0.28 28 -0.29 29 -0.29 3 -0.68 30 0.56 31 0.14 32 0.28 34 0.28 36 0.28 37 0.28 4 -0.68 40 0.28 5 -0.68 58 0.15 6 -0.68 66 0.15 71 0.15 72 0.15 8 0.14 89 0.4 92 0.4 93 0.4 94 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 35 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 33 38 39 hydrophobe 5 7 8 9 13 15 rings 6 10 12 14 19 21 25 rings 6 14 19 20 23 24 26 rings 6 2 30 32 34 36 37 rings 6 7 8 10 11 12 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 02A2140D00000001 > <PUBCHEM_MMFF94_ENERGY> 123.3867 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18272647962010728136 10299344 5 16443349754757957130 10533779 47 17489594437572068606 10580692 12 18410015438346831204 106641 1 16487257673465656717 11135926 11 18409161078740892207 11181472 205 13407057190536500957 11409948 35 14851872634858317184 11534866 41 18411419480552781090 12741549 16 17775568637634340057 12758862 56 18187648054940456945 13740195 50 17489586771387468747 13811026 1 18413112753664052191 13947947 74 10231755574238212847 14040221 8 16226047765148270631 15131766 46 16270211969736343192 15183329 4 16588025693774560832 15198563 99 13768200554766227942 15247644 1 17822012012822710979 15347591 1 17534357909765179519 15840311 113 17968101974857170012 16728433 110 17203609294608348113 17686467 74 17418096508233070641 19315958 150 15985110695331908581 20105231 36 18336268947557875398 21102433 48 18260544524125767147 21130935 74 18128542569869317431 21792934 111 18272368680823614352 21895431 317 18261107443993220947 232437 2 18113339713287109535 23522609 53 16879657894663388692 23569917 315 18188783846247367403 23576562 1 12902412229844150583 24893992 56 18040720303299177539 335352 9 18261403259806807743 3383291 50 18408323289709396498 3991529 128 12247680504629079531 4017518 198 13984664750627154345 4173938 188 16916783024807475479 42767 2 15357693081240335527 4353968 344 18259982661969488645 437795 160 18342452690766745931 4516262 110 16010180763748246852 4625314 4 18335425716548906821 474113 269 17095517379411149856 5028188 123 8214131955098585793 5381727 24 18407760344562352787 6081469 158 17385442133373096229 9663363 56 14201398305335174462 9937071 3 18202852050058094183 > <PUBCHEM_SHAPE_MULTIPOLES> 787.97 38.76 2.21 1.77 25.98 0.28 -0.85 -19.91 -10.81 1.67 0.17 -5.84 0.18 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 1647.809 > <PUBCHEM_SHAPE_VOLUME> 444 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa9cd0704>
