1.0 2010-04-08 22:05:30 UTC 2025-11-18 22:40:21 UTC FDB002756 Petunin Petunin is an anthocyanin found in alcoholic beverages. Petunin is isolated from muscat grapes (Vitis vinifera), muscadine grapes (Vitis rotundifolia) and other plants. Anthocyanins are organic compounds containing a flavylium A ion or 2-phenylchromenylium based skeleton bound to a sugar. Muscadinin Petunidin 3,5-di-O-beta-D-glucoside Petunin C28H33O17 641.5514 641.17177463 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium 25846-73-5 COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2 InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1 KLRABYJGMPNMSA-UHFFFAOYSA-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 1-hydroxy-4-unsubstituted benzenoids 3'-O-methylated flavonoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidin-3-O-glycosides Anthocyanidins Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses 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 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 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 Catechol Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide 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 -0.12 ALOGPS logs -2.72 ALOGPS solubility 1.30e+00 g/l ALOGPS melting_point Mp 300° logp -2.5 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium ChemAxon average_mass 641.5514 ChemAxon mono_mass 641.17177463 ChemAxon smiles COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2 ChemAxon formula C28H33O17 ChemAxon inchi InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1 ChemAxon inchikey KLRABYJGMPNMSA-UHFFFAOYSA-O ChemAxon polar_surface_area 281.82 ChemAxon refractivity 154.87 ChemAxon polarizability 61.09 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 17 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 103713 Specdb::MsMs 103714 Specdb::MsMs 103715 Specdb::MsMs 169827 Specdb::MsMs 169828 Specdb::MsMs 169829 Specdb::MsMs 2809856 Specdb::MsMs 2809857 Specdb::MsMs 2809858 Specdb::NmrOneD 17902 Specdb::NmrOneD 17903 Specdb::NmrOneD 17904 Specdb::NmrOneD 17905 Specdb::NmrOneD 17906 Specdb::NmrOneD 17907 Specdb::NmrOneD 17908 Specdb::NmrOneD 17909 Specdb::NmrOneD 17910 Specdb::NmrOneD 17911 Specdb::NmrOneD 17912 Specdb::NmrOneD 17913 Specdb::NmrOneD 17914 Specdb::NmrOneD 17915 Specdb::NmrOneD 17916 Specdb::NmrOneD 17917 Specdb::NmrOneD 17918 Specdb::NmrOneD 17919 Specdb::NmrOneD 17920 Specdb::NmrOneD 17921 Specdb::CMs 21068 Specdb::CMs 617170 Specdb::CMs 617171 Specdb::CMs 617172 Specdb::CMs 617173 Specdb::CMs 617174 Specdb::CMs 617175 Specdb::CMs 617176 Specdb::CMs 617177 Specdb::CMs 617178 Specdb::CMs 617179 Specdb::CMs 617180 Specdb::CMs 617181 Specdb::CMs 617182 Specdb::CMs 617183 Specdb::CMs 617184 Specdb::CMs 617185 Specdb::CMs 617186 Specdb::CMs 617187 Specdb::CMs 617188 Specdb::CMs 617189 Specdb::CMs 617190 Specdb::CMs 617191 Specdb::CMs 617192 Specdb::CMs 617193 HMDB30806 #<Reference:0x00007f093c1304d8> Alcoholic beverages Unknown generic Alfalfa Type 1 specific Medicago sativa 3879 Common bean Type 1 specific Phaseolus vulgaris 3885 0.0 0.0 0.0 mg/100 g Common grape Type 1 specific Vitis vinifera 29760 Common pea Type 1 specific Pisum sativum 3888 Fruits Unknown generic Green bean Type 1 specific Phaseolus vulgaris 3885 0.0 0.0 0.0 mg/100 g Pomegranate Type 1 specific Punica granatum 22663 Rose hip Type 1 specific Rosa 3764 Sweet basil Type 1 specific Ocimum basilicum 39350 Yellow wax bean Type 1 specific Phaseolus vulgaris 3885 0.0 0.0 0.0 mg/100 g