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Showing structure for CDB000687 (2-Hexenal)
5281168 -OEChem-09042103453D 17 16 0 0 0 0 0 0 0999 V2000 -3.4902 0.3127 -0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 0.4753 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -0.6040 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 0.2263 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 -0.3693 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -0.1332 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 0.0920 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 1.4621 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 0.5025 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -1.5890 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 -0.6325 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -0.7382 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 0.2285 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 1.0089 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 -0.4038 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -0.0932 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 0.0496 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 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 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281168 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 21 24 15 1 19 10 5 14 23 7 20 8 22 17 18 9 12 13 16 6 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 15 0.15 16 0.15 17 0.06 3 0.14 5 -0.29 6 -0.14 7 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 0050959000000002 > <PUBCHEM_MMFF94_ENERGY> -0.4472 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 13334734630743177335 14325111 11 18260267460095468290 14390081 3 18412542106823339729 21293036 1 16200430286223499128 5460574 1 9151174250826327419 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 5.99 0.73 0.7 0.14 0.03 -0.02 -1.1 0.69 0.15 -0.01 -0.01 0 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 246.277 > <PUBCHEM_SHAPE_VOLUME> 89.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000687 (2-Hexenal)