1.0 2020-04-02 17:49:48 UTC 2025-11-19 03:07:51 UTC FDB097334 Pelargonidin 3-O-glucoside C28H22O6 454.478 454.141638428 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium OC1=CC=C(\C=C2\[C@H]([C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9+/t26-,27+/m1/s1 BIQMSWPBPAKGSE-RVMRZQENSA-N 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 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzene and substituted derivatives Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol logp 1.13 ALOGPS logs -3.01 ALOGPS solubility 4.61e-01 g/l ALOGPS logp 0.67 ChemAxon pka_strongest_acidic 6.4 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium ChemAxon average_mass 454.478 ChemAxon mono_mass 454.141638428 ChemAxon smiles OC1=CC=C(\C=C2\[C@H]([C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 ChemAxon formula C28H22O6 ChemAxon inchi InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9+/t26-,27+/m1/s1 ChemAxon inchikey BIQMSWPBPAKGSE-RVMRZQENSA-N ChemAxon polar_surface_area 173.21 ChemAxon refractivity 114.28 ChemAxon polarizability 41.8 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 239620 Specdb::MsMs 239621 Specdb::MsMs 239622 Specdb::MsMs 241675 Specdb::MsMs 241676 Specdb::MsMs 241677 Milk (Cow) Type 2 specific 38.19 103.0 0.76 uM Strawberry Type 1 specific Fragaria X ananassa 3747