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Showing structure for FDB010561 (1-Phenylethanol)
7409 -OEChem-09042104473D 19 19 0 1 0 0 0 0 0999 V2000 2.3471 0.9271 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -0.2957 0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2883 -0.1381 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -0.6879 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 1.1033 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 -1.2321 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.2509 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -1.0844 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 0.1570 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -1.0521 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 0.0883 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 -1.6299 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 -0.7977 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 1.9684 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.2050 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 2.2165 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -1.9363 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 0.2716 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 0.7746 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7409 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 0.42 3 -0.14 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001CF100000002 > <PUBCHEM_MMFF94_ENERGY> 20.5365 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18263354944622893441 12524768 44 18412261778449779796 12716758 59 18335985268112500018 12897270 3 18410013212767684518 12932741 1 18343864402965556428 15310529 11 15985100816732956041 16714656 1 18334299742778313399 16945 1 18187364333220829843 19973954 147 18342176665491564976 20201158 50 18202284654507338950 20645464 45 18343011203464620680 21040471 1 18117273666532005261 23552423 10 17895758391763155426 2748010 2 18191022515891379869 29004967 10 17275102821162723786 369184 2 18335973225092585555 5084963 1 17532089397511000570 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 3.59 1.37 0.82 0.92 0.04 -0.08 -0.05 -0.34 -0.39 0.04 0.4 -0.01 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 365.828 > <PUBCHEM_SHAPE_VOLUME> 104.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010561 (1-Phenylethanol)