1.0 2010-04-08 22:13:01 UTC 2019-11-26 03:14:38 UTC FDB017316 Petunidin 3-gentiobioside Isolated from Eugenia jambolana (jambolan). Petunidin 3-gentiobioside is found in java plum and fruits. Petunidin 3-gentiobioside Petunidin 3-O-gentiobioside C28H33O17 641.5514 641.17177463 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 39814-18-1 COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1 DBJVUXSMCARDEQ-UHFFFAOYSA-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Catechols 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 3'-hydroxyflavonoid 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 Catechol 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 -0.14 ALOGPS logs -2.74 ALOGPS solubility 1.22e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 641.5514 ChemAxon mono_mass 641.17177463 ChemAxon smiles COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 ChemAxon formula C28H33O17 ChemAxon inchi InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1 ChemAxon inchikey DBJVUXSMCARDEQ-UHFFFAOYSA-O ChemAxon polar_surface_area 281.82 ChemAxon refractivity 155.13 ChemAxon polarizability 61.28 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 57081 Specdb::MsMs 57082 Specdb::MsMs 57083 Specdb::MsMs 112653 Specdb::MsMs 112654 Specdb::MsMs 112655 Specdb::MsMs 2730163 Specdb::MsMs 2730164 Specdb::MsMs 2730165 Specdb::NmrOneD 24922 Specdb::NmrOneD 24923 Specdb::NmrOneD 24924 Specdb::NmrOneD 24925 Specdb::NmrOneD 24926 Specdb::NmrOneD 24927 Specdb::NmrOneD 24928 Specdb::NmrOneD 24929 Specdb::NmrOneD 24930 Specdb::NmrOneD 24931 Specdb::NmrOneD 24932 Specdb::NmrOneD 24933 Specdb::NmrOneD 24934 Specdb::NmrOneD 24935 Specdb::NmrOneD 24936 Specdb::NmrOneD 24937 Specdb::NmrOneD 24938 Specdb::NmrOneD 24939 Specdb::NmrOneD 24940 Specdb::NmrOneD 24941 Specdb::CMs 12189 Specdb::CMs 617467 Specdb::CMs 617468 Specdb::CMs 617469 Specdb::CMs 617470 Specdb::CMs 617471 Specdb::CMs 617472 Specdb::CMs 617473 Specdb::CMs 617474 Specdb::CMs 617475 Specdb::CMs 617476 Specdb::CMs 617477 Specdb::CMs 617478 Specdb::CMs 617479 Specdb::CMs 617480 Specdb::CMs 617481 Specdb::CMs 617482 Specdb::CMs 617483 Specdb::CMs 617484 Specdb::CMs 617485 Specdb::CMs 617486 Specdb::CMs 617487 Specdb::CMs 617488 Specdb::CMs 617489 Specdb::CMs 617490 HMDB38096 #<Reference:0x000055ce308bceb0> Fruits Unknown generic Java plum Type 1 specific Syzygium cumini 260142