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Showing structure for FDB022617 (Phosphate)
1061 -OEChem-10181910193D 5 4 0 0 0 0 0 0 0999 V2000 0.0000 -0.0001 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.0688 -0.1977 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6406 0.7180 -1.1991 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.4248 0.1073 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3149 0.7757 1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 M CHG 3 2 -1 3 -1 4 -1 M END > <PUBCHEM_COMPOUND_CID> 1061 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 1.3 2 -1.08 3 -1.08 4 -1.08 5 -1.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 2 3 4 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000042500000001 > <PUBCHEM_MMFF94_ENERGY> 30.5421 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.483 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 15016649995762003705 21015797 1 14372208930430386176 5943 1 13003820903836942341 > <PUBCHEM_SHAPE_MULTIPOLES> 83.27 1.11 1.11 1.11 0.49 0.22 0 0.21 0.09 -0.29 -0.09 -0.2 -0.44 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 138.608 > <PUBCHEM_SHAPE_VOLUME> 57.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022617 (Phosphate)