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Showing structure for FDB029811 (3'-Hydroxydaidzein)
Mrv1652310011709162D 20 22 0 0 0 0 999 V2000 10.7820 -6.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 -6.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0675 -5.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 -5.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 -7.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0675 -7.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3531 -6.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2109 -6.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2109 -6.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 -8.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3531 -6.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9254 -7.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6398 -6.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9254 -8.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3543 -7.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6398 -8.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3543 -8.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0688 -8.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6386 -5.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0687 -6.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 19 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 16 17 1 0 0 0 0 15 20 1 0 0 0 0 M END > <DATABASE_ID> FDB029811 > <DATABASE_NAME> foodb > <SMILES> OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H > <INCHI_KEY> DDKGKOOLFLYZDL-UHFFFAOYSA-N > <FORMULA> C15H10O5 > <MOLECULAR_WEIGHT> 270.2369 > <EXACT_MASS> 270.05282343 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 30 > <JCHEM_AVERAGE_POLARIZABILITY> 26.659207815309998 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one > <ALOGPS_LOGP> 3.05 > <JCHEM_LOGP> 2.4268723896666664 > <ALOGPS_LOGS> -3.41 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.676157020101584 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.4751111499991385 > <JCHEM_PKA_STRONGEST_BASIC> -5.33620244110205 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 71.68289999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.06e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3',4',7-trihydroxyisoflavone > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB029811 (3'-Hydroxydaidzein)