1.0 2010-04-08 22:12:53 UTC 2019-11-26 03:14:20 UTC FDB017168 Cyanidin 3-(malonylsophoroside) 5-glucoside Isolated from red cabbage (Brassica oleracea). Cyanidin 3-(malonylsophoroside) 5-glucoside is found in cauliflower and brassicas. Cyanidin 3-(6''-malonylsophoroside)-5-glucoside C36H43O24 859.7122 859.214427304 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 63003-09-8 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,33-,34-,35+,36-/m1/s1 ASCBTZBIOSPIRQ-DTYOCLMRSA-O belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Anthocyanidin-5-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 7-hydroxyflavonoids Acetals Anthocyanidin-3-O-glycosides Anthocyanidins Benzene and substituted derivatives Carboxylic acid esters Carboxylic acids Catechols Dicarboxylic acids and derivatives Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Dicarboxylic acid or derivatives Disaccharide Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp -0.22 ALOGPS logs -2.36 ALOGPS solubility 3.90e+00 g/l ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 3.29 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 859.7122 ChemAxon mono_mass 859.214427304 ChemAxon smiles OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C36H43O24 ChemAxon inchi InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,33-,34-,35+,36-/m1/s1 ChemAxon inchikey ASCBTZBIOSPIRQ-DTYOCLMRSA-O ChemAxon polar_surface_area 395.11 ChemAxon refractivity 196.31 ChemAxon polarizability 80.01 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 22 ChemAxon donor_count 14 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 75174 Specdb::MsMs 75175 Specdb::MsMs 75176 Specdb::MsMs 134763 Specdb::MsMs 134764 Specdb::MsMs 134765 Specdb::MsMs 2646504 Specdb::MsMs 2646505 Specdb::MsMs 2646506 Specdb::NmrOneD 24102 Specdb::NmrOneD 24103 Specdb::NmrOneD 24104 Specdb::NmrOneD 24105 Specdb::NmrOneD 24106 Specdb::NmrOneD 24107 Specdb::NmrOneD 24108 Specdb::NmrOneD 24109 Specdb::NmrOneD 24110 Specdb::NmrOneD 24111 Specdb::NmrOneD 24112 Specdb::NmrOneD 24113 Specdb::NmrOneD 24114 Specdb::NmrOneD 24115 Specdb::NmrOneD 24116 Specdb::NmrOneD 24117 Specdb::NmrOneD 24118 Specdb::NmrOneD 24119 Specdb::NmrOneD 24120 Specdb::NmrOneD 24121 HMDB37981 #<Reference:0x000055ce31c7ff10> Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715