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Showing structure for FDB000887 (Cinnamyl alcohol)
308 -OEChem-09042102183D 20 20 0 0 0 0 0 0 0999 V2000 4.1841 0.5608 -0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 -0.2998 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -0.6775 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 1.0460 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -1.2833 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 1.4084 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 -0.9211 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 0.0900 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 0.4248 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -0.3483 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -1.6747 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 1.8468 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -2.3375 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 2.4564 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -1.6868 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 1.0806 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 0.7069 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -0.3302 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -1.3571 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 0.5024 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 8 2 3 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 308 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.42 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 0.03 20 0.4 3 -0.18 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.29 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 6 2 4 5 6 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000013400000001 > <PUBCHEM_MMFF94_ENERGY> 22.5158 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18341038696837007291 11062470 55 16443061694678529423 12932764 1 17560790039967997162 13024252 1 15864070962357337003 14144814 61 18335698325964051666 14325111 11 18410572855891621914 15669948 3 18340477950123161502 15775835 57 18334859372542738416 20645464 45 17989491805449415647 20871998 184 18201159952965210143 23402539 116 18272358777187705455 23552423 10 18116710905620487485 369184 2 16805318873229879107 6333449 129 18343579638191551031 75552 356 18409448102603936215 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 6.16 1.29 0.65 5.81 0.07 0.01 0.6 -0.26 -0.82 -0.02 0.1 0.01 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 406.664 > <PUBCHEM_SHAPE_VOLUME> 116.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000887 (Cinnamyl alcohol)