1.0 2010-04-08 22:13:00 UTC 2019-11-26 03:14:36 UTC FDB017301 3-Caffeoylpelargonidin 5-glucoside Isolated from red radish (Raphanus species). 3-Caffeoylpelargonidin 5-glucoside is found in root vegetables. 3-Caffeoylpelargonidin 5-glucoside C30H27O13 595.5276 595.14516595 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 100595-03-7 OCC1OC(OC2=C3C=C(OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C30H26O13/c31-13-24-26(37)27(38)28(39)30(43-24)42-22-11-17(33)10-21-18(22)12-23(29(41-21)15-3-5-16(32)6-4-15)40-25(36)8-2-14-1-7-19(34)20(35)9-14/h1-12,24,26-28,30-31,37-39H,13H2,(H3-,32,33,34,35,36)/p+1 KYTVPWHUQGWZRC-UHFFFAOYSA-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 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Carbonyl compounds Catechols Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Heteroaromatic compounds Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Anthocyanidin Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Enoate ester Fatty acid ester Fatty acyl Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid 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 Phenolic glycoside Polyol Primary alcohol Secondary alcohol Styrene logp 3.05 ALOGPS logs -4.10 ALOGPS solubility 4.98e-02 g/l ALOGPS logp 3.15 ChemAxon pka_strongest_acidic 6.64 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 595.5276 ChemAxon mono_mass 595.14516595 ChemAxon smiles OCC1OC(OC2=C3C=C(OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C30H27O13 ChemAxon inchi InChI=1S/C30H26O13/c31-13-24-26(37)27(38)28(39)30(43-24)42-22-11-17(33)10-21-18(22)12-23(29(41-21)15-3-5-16(32)6-4-15)40-25(36)8-2-14-1-7-19(34)20(35)9-14/h1-12,24,26-28,30-31,37-39H,13H2,(H3-,32,33,34,35,36)/p+1 ChemAxon inchikey KYTVPWHUQGWZRC-UHFFFAOYSA-O ChemAxon polar_surface_area 219.74 ChemAxon refractivity 157.81 ChemAxon polarizability 58.1 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 83169 Specdb::MsMs 83170 Specdb::MsMs 83171 Specdb::MsMs 144705 Specdb::MsMs 144706 Specdb::MsMs 144707 Specdb::MsMs 3102158 Specdb::MsMs 3102159 Specdb::MsMs 3102160 Specdb::CMs 24970 Specdb::CMs 45667 Specdb::CMs 283048 Specdb::CMs 448166 Specdb::CMs 448167 Specdb::CMs 448168 Specdb::CMs 448169 Specdb::CMs 448170 Specdb::CMs 448171 Specdb::CMs 448172 Specdb::CMs 448173 Specdb::CMs 448174 Specdb::CMs 448175 Specdb::CMs 448176 Specdb::CMs 448177 Specdb::CMs 448178 Specdb::CMs 448179 Specdb::CMs 448180 Specdb::CMs 448181 Specdb::CMs 448182 Specdb::CMs 448183 Specdb::CMs 448184 Specdb::CMs 448185 Specdb::CMs 448186 Specdb::CMs 448187 HMDB38087 #<Reference:0x000055ce31e63ae8> Root vegetables Unknown generic