1.0 2010-04-08 22:14:29 UTC 2019-11-26 03:17:43 UTC FDB019633 Malvidin 3-glucoside-4-vinylguaiacol Pigment isolated from various red wines [CCD]. Malvidin 3-glucoside-4-vinylguaiacol is found in alcoholic beverages and common grape. Malvidin 3-glucoside-4-vinylguaiacol C32H31O14 639.5801 639.1713807 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 388089-40-5 COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1 QARRSDFIUQJIHX-QPZIMESWSA-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 2.90 ALOGPS logs -3.98 ALOGPS solubility 7.12e-02 g/l ALOGPS logp 1.02 ChemAxon pka_strongest_acidic 2.72 ChemAxon pka_strongest_basic -3 ChemAxon iupac 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium ChemAxon average_mass 639.5801 ChemAxon mono_mass 639.1713807 ChemAxon smiles COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1 ChemAxon formula C32H31O14 ChemAxon inchi InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1 ChemAxon inchikey QARRSDFIUQJIHX-QPZIMESWSA-O ChemAxon polar_surface_area 210.13 ChemAxon refractivity 169.22 ChemAxon polarizability 63.85 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 81927 Specdb::MsMs 81928 Specdb::MsMs 81929 Specdb::MsMs 143157 Specdb::MsMs 143158 Specdb::MsMs 143159 Specdb::MsMs 2730916 Specdb::MsMs 2730917 Specdb::MsMs 2730918 Specdb::CMs 11650 Specdb::CMs 604237 Specdb::CMs 604238 Specdb::CMs 604239 Specdb::CMs 604240 Specdb::CMs 604241 Specdb::CMs 604242 Specdb::CMs 604243 Specdb::CMs 604244 Specdb::CMs 604245 Specdb::CMs 604246 Specdb::CMs 604247 Specdb::CMs 604248 Specdb::CMs 604249 Specdb::CMs 604250 Specdb::CMs 604251 Specdb::CMs 604252 Specdb::CMs 604253 Specdb::CMs 604254 Specdb::CMs 604255 Specdb::CMs 604256 Specdb::CMs 604257 Specdb::CMs 604258 Specdb::CMs 604259 Specdb::CMs 604260 HMDB39966 #<Reference:0x000055ce306683d0> Alcoholic beverages Unknown generic Common grape Type 1 specific Vitis vinifera 29760