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Showing structure for BMDB0031206 (Pentanal)
8063 -OEChem-09042103303D 16 15 0 0 0 0 0 0 0999 V2000 2.3182 0.9119 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 0.1653 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -0.4732 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -0.8920 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 0.5787 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -0.2907 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 0.7739 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 0.8479 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -1.0943 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -1.1318 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -1.5076 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -1.5503 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 0.0998 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 1.2326 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 1.1995 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 -1.0243 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 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 M END > <PUBCHEM_COMPOUND_CID> 8063 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 21 18 23 3 19 2 14 25 20 7 17 15 12 22 6 8 11 9 16 4 13 10 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 16 0.06 4 0.06 6 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00001F7F00000001 > <PUBCHEM_MMFF94_ENERGY> -1.8881 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 18413386540412029985 16714656 1 17489587865933988703 20096714 4 18411418449063388370 21040471 1 18338797926515376490 29004967 10 9511462225474516766 5460574 1 9223229650399717643 > <PUBCHEM_SHAPE_MULTIPOLES> 117.61 4.16 0.96 0.6 1.04 0 0 0.98 0.03 -0.19 0 0.04 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 202.816 > <PUBCHEM_SHAPE_VOLUME> 78.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0031206 (Pentanal)