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Showing structure for BMDB0062278 (1-Heptanol)
8129 -OEChem-09042103453D 24 23 0 0 0 0 0 0 0999 V2000 -4.3245 0.3041 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 0.4267 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -0.4710 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -0.3541 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 0.3581 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 0.5421 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -0.5247 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.2812 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 1.0746 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 1.0866 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -1.1186 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.1246 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.9828 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -1.0332 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 0.9963 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 1.0416 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 1.1958 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 1.1880 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 -1.1379 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -1.1882 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 -0.9278 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 0.3774 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 -0.9116 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 0.8238 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8129 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 56 45 68 67 25 40 7 38 64 19 22 8 57 12 69 27 3 51 39 49 4 29 60 30 33 65 13 37 15 50 9 66 14 20 48 2 59 58 26 11 41 63 24 61 23 31 16 36 42 62 21 46 55 44 35 53 52 10 5 28 32 18 54 43 47 6 34 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 24 0.4 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 8 hydrophobe 5 2 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00001FC100000001 > <PUBCHEM_MMFF94_ENERGY> -2.1294 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410575093253020000 14325111 11 18410573993773144699 17834076 25 16588024606367067621 190213 19 17203894071555104874 20719005 15 18410575093258379210 22485316 2 18059852874488990126 23402539 116 17489581247379128501 5460574 1 9295291642183417874 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 8.49 0.78 0.61 0.03 0.01 0 0.11 -0.18 -0.03 0 -0.05 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 273.652 > <PUBCHEM_SHAPE_VOLUME> 106.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062278 (1-Heptanol)