1.0 2011-03-17 23:28:28 UTC 2018-05-29 01:52:24 UTC FDB021738 Vitisidin A A polyphenol compound found in foods of plant origin (PhenolExplorer) 5-Carboxy-3,8-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)pyrano[4,3,2-de]-1-benzopyrilium, 9CI 5-Carboxypyranomalvidin Malvidin-pyruvate Vitisidin A Vitisin A aglycone C20H15O9 399.3277 399.071607078 [7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium [7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C(O)=O)=CC(O)=C2 InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7H,1-2H3,(H3-,21,22,23,24,25)/p+1 CQLVAJSRKLMGSC-UHFFFAOYSA-O belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. 3'-O-methylated flavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 3-hydroxyflavonoids 4'-hydroxyflavonoids Alkyl aryl ethers Anisoles Carboxylic acids Dimethoxybenzenes Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols Monocarboxylic acids and derivatives Organic cations Organic oxides Oxacyclic compounds Phenoxy compounds 1-benzopyran 3-hydroxyflavonoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carboxylic acid Carboxylic acid derivative Dimethoxybenzene Ether Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound logp 0.52 ChemAxon pka_strongest_acidic 2.8 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac [7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium ChemAxon average_mass 399.3277 ChemAxon mono_mass 399.071607078 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C(O)=O)=CC(O)=C2 ChemAxon formula C20H15O9 ChemAxon inchi InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7H,1-2H3,(H3-,21,22,23,24,25)/p+1 ChemAxon inchikey CQLVAJSRKLMGSC-UHFFFAOYSA-O ChemAxon polar_surface_area 148.82 ChemAxon refractivity 116.99 ChemAxon polarizability 38.94 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon HMDB41596 #<Reference:0x000055ce31dd8b28> #<Reference:0x000055ce31dd8948>