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Showing structure for BMDB0062592 (8E-heptadecenoic acid)
5312438 -OEChem-12272214533D 51 50 0 0 0 0 0 0 0999 V2000 -1.9710 4.1151 -1.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 2.7811 -0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -2.3407 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -2.3516 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -1.9837 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -2.7036 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 -1.9810 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 1.0738 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.8359 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 -2.7074 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 2.0958 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 0.2588 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 -1.6905 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 2.2178 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -1.3626 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -1.0973 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 3.1763 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9329 -1.6549 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 3.3188 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -1.6223 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 -3.3275 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 -3.0683 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 -1.3626 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -0.9937 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 -2.6922 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 -2.0048 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -3.6989 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -2.9563 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 -1.2396 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 0.1183 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 1.4138 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 1.7864 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 0.1640 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -3.4567 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -3.0279 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 3.0756 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 1.8106 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 0.1619 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 0.9642 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 -0.7266 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2809 -2.4522 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 2.5592 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 1.2283 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -0.5677 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -1.8898 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 4.1714 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 2.8115 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1443 -0.8759 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2620 -2.6153 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5251 -1.4446 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 4.2033 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 51 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312438 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 71 55 84 28 46 29 51 33 58 41 10 53 2 40 87 76 19 15 60 44 24 85 48 50 12 81 72 62 11 80 73 31 56 91 13 8 69 64 32 43 54 22 57 89 25 21 37 83 39 3 49 30 6 16 90 67 77 61 88 52 59 9 42 7 38 74 5 20 26 70 63 75 36 17 47 78 34 14 35 4 27 23 82 65 45 18 86 79 66 68 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 0.14 12 0.14 15 -0.29 16 -0.29 17 0.06 19 0.66 2 -0.57 44 0.15 45 0.15 51 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 1 2 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00510FB600000001 > <PUBCHEM_MMFF94_ENERGY> 0.4727 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.356 > <PUBCHEM_SHAPE_FINGERPRINT> 10688039 33 18334017198133407758 108634 29 17981889635994897518 13075007 39 18045800128307753819 13402501 40 18270678666889549699 13561361 72 18336830775701438273 13965767 371 17842536707983660474 15420108 30 17261580194025907408 17859628 37 18055916739052704422 18785283 64 17903655308124013891 20621476 7 18342174530818874810 21285901 2 18411986870504653099 3187 122 18334009497594467861 5283268 108 18336831982349754779 5312544 6 16681747303900201415 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 9.18 5.58 1.7 9.18 5.07 -0.05 -5.56 -4.88 2.15 3.54 -0.47 0.42 3.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 694.15 > <PUBCHEM_SHAPE_VOLUME> 239.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062592 (8E-heptadecenoic acid)