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Showing structure for FDB008178 (4-Methyl-3-penten-2-one, 9CI)
8858 -OEChem-09042103493D 17 16 0 0 0 0 0 0 0999 V2000 -1.4335 1.1696 -0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.1226 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -0.6997 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -0.7957 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 1.3373 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 -0.0162 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -0.8728 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -1.7607 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 -1.8432 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -0.7746 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -0.2918 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 1.6450 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 1.5534 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 1.9602 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 -1.1506 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -1.7785 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 -0.3107 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8858 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 2 -0.28 3 -0.14 4 0.14 5 0.14 6 0.49 7 0.06 8 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 3 2 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> 5 > <PUBCHEM_CONFORMER_ID> 0000229A00000003 > <PUBCHEM_MMFF94_ENERGY> 12.0831 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18116429447960744403 12932741 1 18187917400296273719 20096714 4 18342452677248483648 21040471 1 18197213869972527632 23552423 10 18186522119988008182 24536 1 18188193390483806660 29004967 10 18130508544041272338 5084963 1 18409450301453014594 5460574 1 9511461117394144238 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 3.42 1.29 0.66 0.19 0.35 -0.02 -0.86 -0.22 -0.19 -0.03 0.03 0.01 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 253.291 > <PUBCHEM_SHAPE_VOLUME> 88.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008178 (4-Methyl-3-penten-2-one, 9CI)