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Showing structure for BMDB0012971 (1-Hexanol)
8103 -OEChem-09042100413D 21 20 0 0 0 0 0 0 0999 V2000 3.6923 0.3597 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -0.4733 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 0.3536 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 0.3784 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -0.4992 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -0.4855 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 0.3663 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -1.1130 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -1.1422 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 1.0084 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 1.0080 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 1.0081 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 1.0698 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -1.1828 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 -1.1144 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -1.1703 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -1.0748 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 -0.2616 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 1.0442 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 0.9673 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 0.8564 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8103 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 22 28 7 31 14 29 15 30 3 17 8 10 13 21 12 20 27 2 24 25 19 26 9 16 18 5 4 11 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 21 0.4 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 7 hydrophobe 4 2 3 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00001FA700000001 > <PUBCHEM_MMFF94_ENERGY> -1.9507 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410575088973896449 12932764 1 15574703742379272995 14325111 11 18410575084731819587 14390081 3 18412260627752102313 20719005 15 18409730664560761651 5460574 1 9079116656893887978 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 6.57 0.78 0.6 0.05 0.03 0 -0.6 0.07 -0.04 0 -0.05 0.01 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 235.815 > <PUBCHEM_SHAPE_VOLUME> 93.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012971 (1-Hexanol)