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Showing structure for FDB008243 (1-Penten-3-one)
15394 -OEChem-09042103543D 14 13 0 0 0 0 0 0 0999 V2000 -0.0339 -1.3124 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 0.7839 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -0.0337 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -0.0851 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 0.6516 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -0.0043 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 1.4083 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.4340 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 -0.6647 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 0.6257 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.6875 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 1.7353 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 0.5480 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -1.0870 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 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 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15394 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 5 2 7 6 8 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 12 0.15 13 0.15 14 0.15 2 0.06 4 0.49 5 -0.14 6 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 3 hydrophobe 1 6 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> 00003C2200000001 > <PUBCHEM_MMFF94_ENERGY> 4.5113 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18408605880823222125 20096714 4 18409729577564887568 21040471 1 18410574002473758112 29004967 10 18334582321530042161 5460574 1 9223232948681477824 > <PUBCHEM_SHAPE_MULTIPOLES> 117.61 3.34 1 0.6 0.1 0.16 0 -0.2 -0.01 0.04 0 0 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 211.046 > <PUBCHEM_SHAPE_VOLUME> 76.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008243 (1-Penten-3-one)