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Showing structure for FDB008059 (4-Heptanone)
31246 -OEChem-09032120523D 22 21 0 0 0 0 0 0 0999 V2000 -0.0004 1.4551 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.5868 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -0.5864 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2252 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 0.2905 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 0.2913 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 -0.5442 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 -0.5447 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -1.2031 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -1.2490 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -1.2052 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -1.2461 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 0.9056 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 0.9820 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 0.9512 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.9391 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -1.2231 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 0.1043 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -1.1424 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 -1.1794 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 0.1043 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -1.1883 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31246 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 14 6 30 32 17 24 27 31 36 29 21 4 8 23 26 28 18 34 2 35 3 25 33 13 5 19 20 22 11 12 10 15 7 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 2 0.06 3 0.06 4 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 7 hydrophobe 1 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00007A0E00000001 > <PUBCHEM_MMFF94_ENERGY> -1.2051 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18202004343202800407 11062470 55 18410575088963340451 14325111 11 18410856555344835266 20719005 15 18410856563966580779 21293036 1 18186521020391912942 29004967 10 18408890637207603555 5460574 1 9151175350522564967 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 6.45 0.99 0.61 0 0.21 0 -1.51 -0.08 0 0 0 -0.02 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 281.921 > <PUBCHEM_SHAPE_VOLUME> 104.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008059 (4-Heptanone)