1.0 2010-04-08 22:12:57 UTC 2025-11-19 01:52:39 UTC FDB017213 Malvidin 3-(6-coumaroylglucoside) 5-glucoside Isolated from grapes. Malvidin 3-(6-coumaroylglucoside) 5-glucoside is found in hyssop, fruits, and common grape. Malvidin-3-(6-O-p-coumarylglucoside)-5-glucoside Tibouchinin C38H41O19 801.7207 801.22420413 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 51939-51-6 COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C38H40O19/c1-50-23-9-17(10-24(51-2)29(23)43)36-25(13-20-21(53-36)11-19(41)12-22(20)54-37-34(48)32(46)30(44)26(14-39)56-37)55-38-35(49)33(47)31(45)27(57-38)15-52-28(42)8-5-16-3-6-18(40)7-4-16/h3-13,26-27,30-35,37-39,44-49H,14-15H2,1-2H3,(H2-,40,41,42,43)/p+1 KGEHZUCHEKVXEU-UHFFFAOYSA-O belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Flavonoid 3-O-p-coumaroyl glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides 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 Anthocyanidin-5-O-glycosides Anthocyanidins Carbonyl compounds Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Dimethoxybenzenes Enoate esters Fatty acid esters Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Anthocyanin Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Dimethoxybenzene Enoate ester Ether Fatty acid ester Fatty acyl Flavonoid 3-o-6-p-coumaroyl-glycoside Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp 1.83 ALOGPS logs -3.82 ALOGPS solubility 1.26e-01 g/l ALOGPS logp 0.92 ChemAxon pka_strongest_acidic 6.64 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 801.7207 ChemAxon mono_mass 801.22420413 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 ChemAxon formula C38H41O19 ChemAxon inchi InChI=1S/C38H40O19/c1-50-23-9-17(10-24(51-2)29(23)43)36-25(13-20-21(53-36)11-19(41)12-22(20)54-37-34(48)32(46)30(44)26(14-39)56-37)55-38-35(49)33(47)31(45)27(57-38)15-52-28(42)8-5-16-3-6-18(40)7-4-16/h3-13,26-27,30-35,37-39,44-49H,14-15H2,1-2H3,(H2-,40,41,42,43)/p+1 ChemAxon inchikey KGEHZUCHEKVXEU-UHFFFAOYSA-O ChemAxon polar_surface_area 297.12 ChemAxon refractivity 200.9 ChemAxon polarizability 77.16 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 17 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 85956 Specdb::MsMs 85957 Specdb::MsMs 85958 Specdb::MsMs 148158 Specdb::MsMs 148159 Specdb::MsMs 148160 Specdb::MsMs 2503109 Specdb::MsMs 2503110 Specdb::MsMs 2503111 Specdb::CMs 788017 Specdb::CMs 788018 Specdb::CMs 788019 Specdb::CMs 788020 Specdb::CMs 788021 Specdb::CMs 788022 Specdb::CMs 788023 Specdb::CMs 788024 Specdb::CMs 788025 Specdb::CMs 788026 HMDB38011 Common grape Type 1 specific Vitis vinifera 29760 Fruits Unknown generic Hyssop Type 1 specific Hyssopus officinalis 39324