1.0 2011-03-17 23:27:27 UTC 2019-11-26 03:20:45 UTC FDB021704 Caffeoylcalleryanin Caffeoylcalleryanin is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Caffeoylcalleryanin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Caffeoylcalleryanin can be found in pear, which makes caffeoylcalleryanin a potential biomarker for the consumption of this food product. 3,4-Dihydroxybenzyl alcohol, 8CI; 1'-O-(3,4-Dihydroxy-E-cinnamoyl), 4-O-b-D-glucopyranoside Caffeoylcalleryanin C22H24O11 464.4194 464.13186161 (3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 20300-49-6 OCC1OC(OC2=CC=C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C=C2O)C(O)C(O)C1O InChI=1S/C22H24O11/c23-9-17-19(28)20(29)21(30)22(33-17)32-16-5-2-12(8-15(16)26)10-31-18(27)6-3-11-1-4-13(24)14(25)7-11/h1-8,17,19-26,28-30H,9-10H2/b6-3+ VTHLSAOVZTYBRV-ZZXKWVIFSA-N belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position. Anthocyanidin-7-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 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Anthocyanidin-3-O-glycosides Anthocyanidins Benzene and substituted derivatives Disaccharides Flavonoid-3-O-glycosides Flavonoid-7-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-7-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Disaccharide Flavonoid-3-o-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp 0.52 ALOGPS logs -2.99 ALOGPS solubility 4.74e-01 g/l ALOGPS logp 0.76 ChemAxon pka_strongest_acidic 9.07 ChemAxon pka_strongest_basic -3 ChemAxon iupac (3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 464.4194 ChemAxon mono_mass 464.13186161 ChemAxon smiles OCC1OC(OC2=CC=C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C=C2O)C(O)C(O)C1O ChemAxon formula C22H24O11 ChemAxon inchi InChI=1S/C22H24O11/c23-9-17-19(28)20(29)21(30)22(33-17)32-16-5-2-12(8-15(16)26)10-31-18(27)6-3-11-1-4-13(24)14(25)7-11/h1-8,17,19-26,28-30H,9-10H2/b6-3+ ChemAxon inchikey VTHLSAOVZTYBRV-ZZXKWVIFSA-N ChemAxon polar_surface_area 186.37 ChemAxon refractivity 112.51 ChemAxon polarizability 45.63 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1242238 Specdb::MsMs 1242239 Specdb::MsMs 1242240 Specdb::MsMs 1357624 Specdb::MsMs 1357625 Specdb::MsMs 1357626 Specdb::MsMs 3606772 Specdb::MsMs 3606773 Specdb::MsMs 3606774 Specdb::MsMs 3606775 Specdb::MsMs 3606776 Specdb::MsMs 3606777 Pear Type 1 specific Pyrus communis 23211