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Showing structure for FDB008781 (3-Phenyl-2-propenal)
6428995 -OEChem-09042104173D 18 18 0 0 0 0 0 0 0999 V2000 3.3362 -1.1126 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 0.5609 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 1.2157 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 -0.7476 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 0.5620 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -1.4012 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 1.2421 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -0.7464 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 0.8322 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -0.4051 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 2.2355 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -1.2734 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 2.1578 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 1.0717 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -2.4190 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -1.2551 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 1.3585 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -0.6703 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 8 2 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 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6428995 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.5 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.06 2 0.03 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.18 8 -0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 2 3 4 5 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0062194300000001 > <PUBCHEM_MMFF94_ENERGY> 28.3006 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17059783328949819921 12932764 1 18338243759485446901 14390081 3 10087639303751561194 15076042 46 18272094867973230832 16945 1 18201730543575344789 20645464 45 16559032692350549422 20653085 51 9366805020973304997 20711985 344 16227429803803758868 21040471 1 18058753332965293581 22445834 79 18409167722843944698 23402539 116 18340757145179197989 23552423 10 17976825603196089709 2748010 2 17765452949778731781 29004967 10 16950842629958406365 369184 2 18202279238410978297 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 4.43 1.47 0.87 1.87 0.05 0.02 1.14 -1.12 -0.05 0.06 0 0.01 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 412.75 > <PUBCHEM_SHAPE_VOLUME> 114.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008781 (3-Phenyl-2-propenal)