1.0 2010-04-08 22:11:03 UTC 2019-11-26 03:09:27 UTC FDB014044 Pyranocyanin B Constituent of the seeds of Ribes nigrum (blackcurrant). Pyranocyanin B is found in fruits. 2-(3,4-Dihydroxyphenyl)-3-glucosyloxy-8-hydroxy-5-methylpyrano[4,3,2-de]-1-benzopyrylium(1+) C24H23O11 487.4328 487.124036578 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 95-01-2 CC1=CC2=C3C(OC(C4=CC(O)=C(O)C=C4)=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=CC3=[O+]1 InChI=1S/C24H22O11/c1-9-4-12-18-15(32-9)6-11(26)7-16(18)33-22(10-2-3-13(27)14(28)5-10)23(12)35-24-21(31)20(30)19(29)17(8-25)34-24/h2-7,17,19-21,24-25,29-31H,8H2,1H3,(H2-,26,27,28)/p+1 FQMKQDJWNWBOMF-UHFFFAOYSA-O belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-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'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Catechols 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 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol 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 1.45 ALOGPS logs -3.28 ALOGPS solubility 2.73e-01 g/l ALOGPS logp -0.74 ChemAxon pka_strongest_acidic 2.87 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium ChemAxon average_mass 487.4328 ChemAxon mono_mass 487.124036578 ChemAxon smiles CC1=CC2=C3C(OC(C4=CC(O)=C(O)C=C4)=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=CC3=[O+]1 ChemAxon formula C24H23O11 ChemAxon inchi InChI=1S/C24H22O11/c1-9-4-12-18-15(32-9)6-11(26)7-16(18)33-22(10-2-3-13(27)14(28)5-10)23(12)35-24-21(31)20(30)19(29)17(8-25)34-24/h2-7,17,19-21,24-25,29-31H,8H2,1H3,(H2-,26,27,28)/p+1 ChemAxon inchikey FQMKQDJWNWBOMF-UHFFFAOYSA-O ChemAxon polar_surface_area 182.44 ChemAxon refractivity 130.14 ChemAxon polarizability 47.61 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 13356 Specdb::CMs 44358 Specdb::CMs 146784 Specdb::NmrOneD 131178 Specdb::NmrOneD 131179 Specdb::NmrOneD 131180 Specdb::NmrOneD 131181 Specdb::NmrOneD 131182 Specdb::NmrOneD 131183 Specdb::NmrOneD 131184 Specdb::NmrOneD 131185 Specdb::NmrOneD 131186 Specdb::NmrOneD 131187 Specdb::NmrOneD 131188 Specdb::NmrOneD 131189 Specdb::NmrOneD 131190 Specdb::NmrOneD 131191 Specdb::NmrOneD 131192 Specdb::NmrOneD 131193 Specdb::NmrOneD 131194 Specdb::NmrOneD 131195 Specdb::NmrOneD 131196 Specdb::NmrOneD 131197 Specdb::MsMs 92169 Specdb::MsMs 92170 Specdb::MsMs 92171 Specdb::MsMs 155748 Specdb::MsMs 155749 Specdb::MsMs 155750 Specdb::MsMs 2398332 Specdb::MsMs 2398333 Specdb::MsMs 2398334 HMDB35370 #<Reference:0x000055ce322ea350> Fruits Unknown generic