1.0 2012-01-13 17:26:32 UTC 2015-07-21 07:01:56 UTC FDB029934 Peonidin 3-diglucoside 5-glucoside A polyphenol metabolite detected in biological fluids [PhenolExplorer] Peonidin 3-O-diglucoside 5-O-glucoside C34H43O21 787.6926 787.229683438 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1 InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)38)31-18(7-13-15(50-31)5-12(37)6-16(13)51-33-29(46)26(43)23(40)20(9-36)54-33)52-34-30(47)27(44)24(41)21(55-34)10-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7,19-30,32-36,39-47H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1 CTPVRNHONLVYJU-ZZEFOAGVSA-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 3'-O-methylated flavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidin-3-O-glycosides Anthocyanidins Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-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 Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol logp -0.65 ALOGPS logs -2.42 ALOGPS solubility 3.13e+00 g/l ALOGPS logp -4.4 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 787.6926 ChemAxon mono_mass 787.229683438 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1 ChemAxon formula C34H43O21 ChemAxon inchi InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)38)31-18(7-13-15(50-31)5-12(37)6-16(13)51-33-29(46)26(43)23(40)20(9-36)54-33)52-34-30(47)27(44)24(41)21(55-34)10-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7,19-30,32-36,39-47H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1 ChemAxon inchikey CTPVRNHONLVYJU-ZZEFOAGVSA-O ChemAxon polar_surface_area 340.74 ChemAxon refractivity 185.3 ChemAxon polarizability 75.18 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::NmrOneD 49602 Specdb::NmrOneD 49603 Specdb::NmrOneD 49604 Specdb::NmrOneD 49605 Specdb::NmrOneD 49606 Specdb::NmrOneD 49607 Specdb::NmrOneD 49608 Specdb::NmrOneD 49609 Specdb::NmrOneD 49610 Specdb::NmrOneD 49611 Specdb::NmrOneD 49612 Specdb::NmrOneD 49613 Specdb::NmrOneD 49614 Specdb::NmrOneD 49615 Specdb::NmrOneD 49616 Specdb::NmrOneD 49617 Specdb::NmrOneD 49618 Specdb::NmrOneD 49619 Specdb::NmrOneD 49620 Specdb::NmrOneD 49621 Specdb::CMs 786495 Specdb::CMs 786496 Specdb::CMs 786497 Specdb::CMs 786498 Specdb::CMs 786499 Specdb::CMs 786500 Specdb::CMs 786501 Specdb::CMs 786502 Specdb::CMs 786503 Specdb::CMs 786504 Specdb::CMs 786505 Specdb::CMs 786506 Specdb::CMs 786507 Specdb::MsMs 307705 Specdb::MsMs 307706 Specdb::MsMs 307707 Specdb::MsMs 2767334 Specdb::MsMs 2767335 Specdb::MsMs 2767336 HMDB41763 #<Reference:0x000055ce334d74f0>