1.0 2010-04-08 22:05:05 UTC 2025-11-18 22:32:44 UTC FDB001737 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside 5-carboxypyranopelargonidin 3-o-beta-glucopyranoside is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-carboxypyranopelargonidin 3-o-beta-glucopyranoside can be found in strawberry, which makes 5-carboxypyranopelargonidin 3-o-beta-glucopyranoside a potential biomarker for the consumption of this food product. C24H21O12 501.4163 501.103301136 7-carboxy-11-hydroxy-3-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 7-carboxy-11-hydroxy-3-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 680227-23-0 OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-25,28-30H,8H2,(H2-,26,27,31,32)/p+1/t16-,18-,19+,20-,24+/m1/s1 AXDSYHMPWOHFSW-KXJGTOPRSA-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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzene and substituted derivatives Carboxylic acids Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carboxylic acid Carboxylic acid derivative Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative 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 Polyol Primary alcohol Secondary alcohol logp 1.93 ALOGPS logs -3.19 ALOGPS solubility 3.49e-01 g/l ALOGPS logp 0.89 ChemAxon pka_strongest_acidic 2.27 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-carboxy-11-hydroxy-3-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium ChemAxon average_mass 501.4163 ChemAxon mono_mass 501.103301136 ChemAxon smiles OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C24H21O12 ChemAxon inchi InChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-25,28-30H,8H2,(H2-,26,27,31,32)/p+1/t16-,18-,19+,20-,24+/m1/s1 ChemAxon inchikey AXDSYHMPWOHFSW-KXJGTOPRSA-O ChemAxon polar_surface_area 199.51 ChemAxon refractivity 129.47 ChemAxon polarizability 47.76 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 1289092 Specdb::MsMs 1289093 Specdb::MsMs 1289094 Strawberry Type 1 specific Fragaria X ananassa 3747