1.0 2010-04-08 22:11:43 UTC 2025-11-19 00:53:20 UTC FDB015222 Acetylvitisin A Constituent of some red wines. Acetylvitisin A is found in alcoholic beverages. Acetylvitisin A C20H15O9 399.3277 399.071607078 7-carboxy-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 7-carboxy-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 302-72-7 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 1-hydroxy-2-unsubstituted benzenoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Anthocyanidins Carboxylic acids Dimethoxybenzenes Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols Monocarboxylic acids and derivatives Organic cations Organic oxides Oxacyclic compounds Phenoxy compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3-hydroxyflavonoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Anisole Anthocyanidin 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 3.21 ALOGPS logs -4.35 ALOGPS solubility 1.93e-02 g/l ALOGPS logp 3.05 ChemAxon pka_strongest_acidic -6.2 ChemAxon pka_strongest_basic 4.9 ChemAxon iupac 7-carboxy-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 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 138.82 ChemAxon refractivity 110.25 ChemAxon polarizability 39.18 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 16946 Specdb::CMs 47404 Specdb::CMs 146873 Specdb::MsMs 105957 Specdb::MsMs 105958 Specdb::MsMs 105959 Specdb::MsMs 172584 Specdb::MsMs 172585 Specdb::MsMs 172586 Specdb::MsMs 2380080 Specdb::MsMs 2380081 Specdb::MsMs 2380082 HMDB0041596 Alcoholic beverages Unknown generic