1.0 2010-04-08 22:05:01 UTC 2025-11-18 22:32:04 UTC FDB001573 Cyanidin 3-(3'',6''-dimalonylglucoside) Constituent of caucus (Allium victorialis) [CCD]. Cyanidin 3-(3'',6''-dimalonylglucoside) is found in many foods, some of which are onion-family vegetables, corn, chives, and garlic. 3,3',4',5,7-Pentahydroxyflavylium(1+); 3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside) Cyanidin 3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside) C27H25O17 621.4772 621.109174374 3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 171828-60-7 O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1 CXGHPQSURHQOBH-MQWSOPDOSA-O belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Anthocyanidin-3-O-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 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzene and substituted derivatives Carboxylic acid esters Carboxylic acids Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Secondary alcohols Tetracarboxylic acids and derivatives 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Secondary alcohol Tetracarboxylic acid or derivatives Anthocyanidins and anthocyanins anthocyanidin glycoside logp 1.20 ALOGPS logs -3.42 ALOGPS solubility 2.51e-01 g/l ALOGPS logp 0.96 ChemAxon pka_strongest_acidic 2.99 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium ChemAxon average_mass 621.4772 ChemAxon mono_mass 621.109174374 ChemAxon smiles O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O ChemAxon formula C27H25O17 ChemAxon inchi InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1 ChemAxon inchikey CXGHPQSURHQOBH-MQWSOPDOSA-O ChemAxon polar_surface_area 280.18 ChemAxon refractivity 147.25 ChemAxon polarizability 57.04 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 45906 Specdb::MsMs 45907 Specdb::MsMs 45908 Specdb::MsMs 124380 Specdb::MsMs 124381 Specdb::MsMs 124382 Specdb::MsMs 2461078 Specdb::MsMs 2461079 Specdb::MsMs 2461080 Specdb::CMs 13739 Specdb::CMs 41745 Specdb::CMs 544413 Specdb::CMs 544414 Specdb::CMs 544415 Specdb::CMs 544416 Specdb::CMs 544417 Specdb::CMs 544418 Specdb::CMs 544419 Specdb::CMs 544420 Specdb::CMs 544421 Specdb::CMs 544422 Specdb::CMs 544423 Specdb::CMs 544424 Specdb::CMs 544425 Specdb::CMs 544426 Specdb::CMs 544427 Specdb::CMs 544428 Specdb::CMs 544429 Specdb::CMs 544430 Specdb::CMs 544431 Specdb::CMs 544432 Specdb::CMs 544433 Specdb::CMs 544434 Specdb::CMs 544435 HMDB0030096 Chives Type 1 specific Allium schoenoprasum 74900 Corn Type 1 specific Zea mays 4577 Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Garlic Type 1 specific Allium sativum 4682 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875