1.0 2010-04-08 22:08:11 UTC 2020-02-24 19:10:56 UTC FDB008660 Malvidin 3-glucoside-4-vinylphenol Pigment isolated from red wine made from grapes (Vitis vinifera). Malvidin 3-glucoside-4-vinylphenol is found in grape wine, alcoholic beverages, and common grape. Malvidin 3-glucoside-4-vinylphenol Malvidin 3-O-glucoside 4-vinylphenol Pigment A C31H29O13 609.5542 609.160816014 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 388089-39-2 COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2 InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1/t23-,26-,27+,28-,31+/m1/s1 QVDUZUIZMDYJSK-BGXVWEPQSA-O belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Biflavonoids and polyflavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidin-3-O-glycosides Anthocyanidins Dimethoxybenzenes Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses Hydrocarbon derivatives Methoxyphenols O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Proanthocyanidins Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanin Aromatic heteropolycyclic compound Benzenoid Benzopyran Bi- and polyflavonoid skeleton Dimethoxybenzene Ether Flavonoid o-glycoside Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Proanthocyanidin Secondary alcohol logp 2.93 ALOGPS logs -3.92 ALOGPS solubility 7.81e-02 g/l ALOGPS logp 1.27 ChemAxon pka_strongest_acidic 4.72 ChemAxon pka_strongest_basic -3 ChemAxon iupac 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium ChemAxon average_mass 609.5542 ChemAxon mono_mass 609.160816014 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2 ChemAxon formula C31H29O13 ChemAxon inchi InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1/t23-,26-,27+,28-,31+/m1/s1 ChemAxon inchikey QVDUZUIZMDYJSK-BGXVWEPQSA-O ChemAxon polar_surface_area 200.9 ChemAxon refractivity 162.75 ChemAxon polarizability 61.11 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 12297 Specdb::CMs 42695 Specdb::CMs 497023 Specdb::CMs 497024 Specdb::CMs 497025 Specdb::CMs 497026 Specdb::CMs 497027 Specdb::CMs 497028 Specdb::CMs 497029 Specdb::CMs 497030 Specdb::CMs 497031 Specdb::CMs 497032 Specdb::CMs 497033 Specdb::CMs 497034 Specdb::CMs 497035 Specdb::CMs 497036 Specdb::CMs 497037 Specdb::CMs 497038 Specdb::CMs 497039 Specdb::CMs 497040 Specdb::CMs 497041 Specdb::CMs 497042 Specdb::CMs 497043 Specdb::CMs 497044 Specdb::CMs 497045 Specdb::MsMs 103461 Specdb::MsMs 103462 Specdb::MsMs 103463 Specdb::MsMs 169509 Specdb::MsMs 169510 Specdb::MsMs 169511 Specdb::MsMs 2850760 Specdb::MsMs 2850761 Specdb::MsMs 2850762 HMDB31968 #<Reference:0x000055ce31bcb510> #<Reference:0x000055ce31bcb358> Alcoholic beverages Unknown generic Common grape Type 1 specific Vitis vinifera 29760 Grape wine Type 2 specific 0.081136 0.081135896 0.081135896 mg/100 g