1.0 2010-04-08 22:13:21 UTC 2019-11-26 03:15:20 UTC FDB017855 Cyanidin 3-sophoroside 5-glucoside Present in acylated form in red cabbage (Brassica oleracea), from the flowers of Pisum sativum and the leaves of Ipomoea batatas (sweet potato) [CCD]. Cyanidin 3-sophoroside 5-glucoside is found in many foods, some of which are cabbage, brassicas, common pea, and sweet potato. Cyanidin 3-O-sophoroside-5-O-glucoside Cyanidin 3-sophoroside-5-glucoside Cyanidin 5-glucoside 3-sophoroside C33H41O21 773.666 773.214033374 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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 47888-56-2 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33+/m1/s1 LOXRHOFBKUTJEZ-QSJHZMFDSA-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-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 Catechols Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols 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 Catechol Disaccharide Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp -0.67 ALOGPS logs -2.22 ALOGPS solubility 4.83e+00 g/l ALOGPS logp -4.4 ChemAxon pka_strongest_acidic 6.65 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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 773.666 ChemAxon mono_mass 773.214033374 ChemAxon smiles OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C33H41O21 ChemAxon inchi InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33+/m1/s1 ChemAxon inchikey LOXRHOFBKUTJEZ-QSJHZMFDSA-O ChemAxon polar_surface_area 351.74 ChemAxon refractivity 180.82 ChemAxon polarizability 72.65 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 20 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 66708 Specdb::MsMs 66709 Specdb::MsMs 66710 Specdb::MsMs 124332 Specdb::MsMs 124333 Specdb::MsMs 124334 Specdb::MsMs 2518722 Specdb::MsMs 2518723 Specdb::MsMs 2518724 Specdb::CMs 784159 Specdb::CMs 784160 Specdb::CMs 784161 Specdb::CMs 784162 Specdb::CMs 784163 Specdb::CMs 784164 Specdb::CMs 784165 Specdb::CMs 784166 Specdb::CMs 784167 Specdb::CMs 784168 Specdb::CMs 784169 Specdb::CMs 784170 Specdb::CMs 784171 Specdb::CMs 784172 Specdb::CMs 784173 Specdb::CMs 784174 Specdb::CMs 784175 Specdb::CMs 784176 Specdb::CMs 784177 Specdb::CMs 784178 Specdb::CMs 784179 Specdb::CMs 784180 Specdb::CMs 784181 Specdb::CMs 784182 Specdb::CMs 784183 Specdb::NmrOneD 26942 Specdb::NmrOneD 26943 Specdb::NmrOneD 26944 Specdb::NmrOneD 26945 Specdb::NmrOneD 26946 Specdb::NmrOneD 26947 Specdb::NmrOneD 26948 Specdb::NmrOneD 26949 Specdb::NmrOneD 26950 Specdb::NmrOneD 26951 Specdb::NmrOneD 26952 Specdb::NmrOneD 26953 Specdb::NmrOneD 26954 Specdb::NmrOneD 26955 Specdb::NmrOneD 26956 Specdb::NmrOneD 26957 Specdb::NmrOneD 26958 Specdb::NmrOneD 26959 Specdb::NmrOneD 26960 Specdb::NmrOneD 26961 HMDB38487 #<Reference:0x000055ce3025c480> Brassicas Unknown generic 3705 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 25.7 25.7 25.7 mg/100 g Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Common pea Type 1 specific Pisum sativum 3888 Pulses Unknown generic Radish Type 1 specific Raphanus sativus 3726 Scarlet bean Type 1 specific Phaseolus coccineus 3886 Sweet potato Type 1 specific Ipomoea batatas 4120 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. 25.7 25.7 25.7 mg/100 g