1.0 2010-04-08 22:13:00 UTC 2019-11-26 03:14:37 UTC FDB017302 3-Ferulylpelargonidin 5-glucoside Isolated from red radish (Raphanus species). 3-Ferulylpelargonidin 5-glucoside is found in root vegetables. 3-Ferulylpelargonidin 5-glucoside C31H29O13 609.5542 609.160816014 7-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 7-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 100595-04-8 COC1=CC(\C=C\C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O InChI=1S/C31H28O13/c1-40-23-10-15(2-8-20(23)35)3-9-26(36)41-24-13-19-21(42-30(24)16-4-6-17(33)7-5-16)11-18(34)12-22(19)43-31-29(39)28(38)27(37)25(14-32)44-31/h2-13,25,27-29,31-32,37-39H,14H2,1H3,(H2-,33,34,35,36)/p+1 GZUZYVPUPAMAAX-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 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Heteroaromatic compounds Hexoses Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Anthocyanidin Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Methoxybenzene Methoxyphenol 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 Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp 3.23 ALOGPS logs -4.42 ALOGPS solubility 2.43e-02 g/l ALOGPS logp 3.19 ChemAxon pka_strongest_acidic 6.64 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 609.5542 ChemAxon mono_mass 609.160816014 ChemAxon smiles COC1=CC(\C=C\C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O ChemAxon formula C31H29O13 ChemAxon inchi InChI=1S/C31H28O13/c1-40-23-10-15(2-8-20(23)35)3-9-26(36)41-24-13-19-21(42-30(24)16-4-6-17(33)7-5-16)11-18(34)12-22(19)43-31-29(39)28(38)27(37)25(14-32)44-31/h2-13,25,27-29,31-32,37-39H,14H2,1H3,(H2-,33,34,35,36)/p+1 ChemAxon inchikey GZUZYVPUPAMAAX-UHFFFAOYSA-O ChemAxon polar_surface_area 208.74 ChemAxon refractivity 162.29 ChemAxon polarizability 59.83 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 62883 Specdb::MsMs 62884 Specdb::MsMs 62885 Specdb::MsMs 119706 Specdb::MsMs 119707 Specdb::MsMs 119708 Specdb::MsMs 2942428 Specdb::MsMs 2942429 Specdb::MsMs 2942430 Specdb::CMs 17563 Specdb::CMs 45668 Specdb::CMs 497148 Specdb::CMs 497149 Specdb::CMs 497150 Specdb::CMs 497151 Specdb::CMs 497152 Specdb::CMs 497153 Specdb::CMs 497154 Specdb::CMs 497155 Specdb::CMs 497156 Specdb::CMs 497157 Specdb::CMs 497158 Specdb::CMs 497159 Specdb::CMs 497160 Specdb::CMs 497161 Specdb::CMs 497162 Specdb::CMs 497163 Specdb::CMs 497164 Specdb::CMs 497165 Specdb::CMs 497166 Specdb::CMs 497167 Specdb::CMs 497168 Specdb::CMs 497169 Specdb::CMs 497170 HMDB38088 #<Reference:0x000055ce32c36b48> Root vegetables Unknown generic