1.0 2012-01-13 17:26:33 UTC 2015-07-21 07:01:57 UTC FDB029937 Peonidin 3-sophoroside A polyphenol metabolite detected in biological fluids [PhenolExplorer] Peonidin 3-O-sophoroside C28H33O16 625.552 625.176860008 3-{[(2R,3S,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}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium 3-{[(2R,3S,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}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium COC1=C(O)C=CC(=C1)C1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)25-17(7-12-14(33)5-11(31)6-15(12)40-25)41-28-26(23(37)21(35)19(9-30)43-28)44-27-24(38)22(36)20(34)18(8-29)42-27/h2-7,18-24,26-30,34-38H,8-9H2,1H3,(H2-,31,32,33)/p+1/t18-,19-,20-,21-,22+,23+,24-,26+,27+,28+/m1/s1 GLKWRYCXULXFHP-YGEFSZHHSA-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 1-hydroxy-4-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Disaccharide Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Secondary alcohol logp -0.05 ALOGPS logs -2.70 ALOGPS solubility 1.33e+00 g/l ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 6.4 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[(2R,3S,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}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium ChemAxon average_mass 625.552 ChemAxon mono_mass 625.176860008 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1 ChemAxon formula C28H33O16 ChemAxon inchi InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)25-17(7-12-14(33)5-11(31)6-15(12)40-25)41-28-26(23(37)21(35)19(9-30)43-28)44-27-24(38)22(36)20(34)18(8-29)42-27/h2-7,18-24,26-30,34-38H,8-9H2,1H3,(H2-,31,32,33)/p+1/t18-,19-,20-,21-,22+,23+,24-,26+,27+,28+/m1/s1 ChemAxon inchikey GLKWRYCXULXFHP-YGEFSZHHSA-O ChemAxon polar_surface_area 261.59 ChemAxon refractivity 153.15 ChemAxon polarizability 60.02 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::NmrOneD 49662 Specdb::NmrOneD 49663 Specdb::NmrOneD 49664 Specdb::NmrOneD 49665 Specdb::NmrOneD 49666 Specdb::NmrOneD 49667 Specdb::NmrOneD 49668 Specdb::NmrOneD 49669 Specdb::NmrOneD 49670 Specdb::NmrOneD 49671 Specdb::NmrOneD 49672 Specdb::NmrOneD 49673 Specdb::NmrOneD 49674 Specdb::NmrOneD 49675 Specdb::NmrOneD 49676 Specdb::NmrOneD 49677 Specdb::NmrOneD 49678 Specdb::NmrOneD 49679 Specdb::NmrOneD 49680 Specdb::NmrOneD 49681 Specdb::MsMs 319456 Specdb::MsMs 319457 Specdb::MsMs 319458 Specdb::MsMs 2732502 Specdb::MsMs 2732503 Specdb::MsMs 2732504 Specdb::CMs 24125 Specdb::CMs 47539 Specdb::CMs 565103 Specdb::CMs 565104 Specdb::CMs 565105 Specdb::CMs 565106 Specdb::CMs 565107 Specdb::CMs 565108 Specdb::CMs 565109 Specdb::CMs 565110 Specdb::CMs 565111 Specdb::CMs 565112 Specdb::CMs 565113 Specdb::CMs 565114 Specdb::CMs 565115 Specdb::CMs 565116 Specdb::CMs 565117 Specdb::CMs 565118 Specdb::CMs 565119 Specdb::CMs 565120 Specdb::CMs 565121 Specdb::CMs 565122 Specdb::CMs 565123 Specdb::CMs 565124 Specdb::CMs 565125 HMDB41766 #<Reference:0x000055ce3024ee48>