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Showing structure for FDB008104 (Diacetone alcohol)
31256 -OEChem-09042103473D 20 19 0 0 0 0 0 0 0999 V2000 -1.2761 1.1447 -0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 1.2278 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -0.0654 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -0.7649 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -0.9572 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 0.2519 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 -0.0003 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -0.8365 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -1.7371 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -0.9451 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 -1.9174 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 -0.4676 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -1.1526 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.6496 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 0.9789 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 0.7085 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 1.5721 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -0.1857 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -1.4298 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -1.4909 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31256 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 12 13 7 3 8 11 5 10 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 17 0.4 2 -0.57 3 0.28 4 0.06 7 0.45 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 2 acceptor 3 3 5 6 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> 3 > <PUBCHEM_CONFORMER_ID> 00007A1800000001 > <PUBCHEM_MMFF94_ENERGY> 13.0626 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.3 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 15984821596788486771 12932741 1 16515972565727199662 21040471 1 16699798660549621513 23552423 10 18259702324014262334 24536 1 17561090176371614382 29004967 10 18042690692011820643 369184 2 18411696577944129379 5084963 1 18342737429322261914 > <PUBCHEM_SHAPE_MULTIPOLES> 152.9 3.32 1.17 0.98 1.25 0.05 0.28 -0.79 0.12 -0.05 -0.1 -0.39 0.23 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 281.324 > <PUBCHEM_SHAPE_VOLUME> 98.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008104 (Diacetone alcohol)