1.0 2010-04-08 22:09:51 UTC 2019-11-26 03:05:34 UTC FDB011848 Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) Constituent of Brassica campestris variety chinensis. Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) is found in brassicas. 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside], 5-O-(6-O-malonyl-b-D-glucopyranoside) 3,3',4',5,7-Pentahydroxyflavylium(1+); 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside], 5-O-(6-O-malonyl-b-D-glucopyranoside) Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) C56H59O30 1212.0497 1211.309115548 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium 200396-70-9 COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O InChI=1S/C56H58O30/c1-75-33-13-24(14-34(76-2)43(33)67)6-12-41(65)85-52-48(72)44(68)36(20-57)82-56(52)86-53-49(73)46(70)38(21-77-40(64)11-5-23-3-8-26(58)9-4-23)84-55(53)81-35-18-28-31(79-51(35)25-7-10-29(60)30(61)15-25)16-27(59)17-32(28)80-54-50(74)47(71)45(69)37(83-54)22-78-42(66)19-39(62)63/h3-18,36-38,44-50,52-57,68-74H,19-22H2,1-2H3,(H5-,58,59,60,61,62,63,64,65,67)/p+1 LWSFQZYPYMWZSK-UHFFFAOYSA-O belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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. Anthocyanidin 3-O-6-p-coumaroyl glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidin-3-O-glycosides Anthocyanidin-5-O-glycosides Anthocyanidins Carboxylic acids Catechols Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Dimethoxybenzenes Disaccharides Enoate esters Fatty acid esters Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes Tetracarboxylic acids and derivatives 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Anthocyanidin Anthocyanidin 3-o-6-p-coumaroyl-glycoside Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Anthocyanin Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Dimethoxybenzene Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety 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 Tetracarboxylic acid or derivatives logp 2.56 ALOGPS logs -3.99 ALOGPS solubility 1.28e-01 g/l ALOGPS logp 2.22 ChemAxon pka_strongest_acidic 3.32 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium ChemAxon average_mass 1212.0497 ChemAxon mono_mass 1211.309115548 ChemAxon smiles COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O ChemAxon formula C56H59O30 ChemAxon inchi InChI=1S/C56H58O30/c1-75-33-13-24(14-34(76-2)43(33)67)6-12-41(65)85-52-48(72)44(68)36(20-57)82-56(52)86-53-49(73)46(70)38(21-77-40(64)11-5-23-3-8-26(58)9-4-23)84-55(53)81-35-18-28-31(79-51(35)25-7-10-29(60)30(61)15-25)16-27(59)17-32(28)80-54-50(74)47(71)45(69)37(83-54)22-78-42(66)19-39(62)63/h3-18,36-38,44-50,52-57,68-74H,19-22H2,1-2H3,(H5-,58,59,60,61,62,63,64,65,67)/p+1 ChemAxon inchikey LWSFQZYPYMWZSK-UHFFFAOYSA-O ChemAxon polar_surface_area 466.17 ChemAxon refractivity 292.33 ChemAxon polarizability 115.27 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 26 ChemAxon donor_count 14 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 44493 Specdb::MsMs 44494 Specdb::MsMs 44495 Specdb::MsMs 139317 Specdb::MsMs 139318 Specdb::MsMs 139319 Specdb::MsMs 2432500 Specdb::MsMs 2432501 Specdb::MsMs 2432502 HMDB33725 #<Reference:0x000055ce31d1bcd0> Brassicas Unknown generic 3705