1.0 2010-04-08 22:12:28 UTC 2019-11-26 03:13:20 UTC FDB016493 Multiflorin A Multiflorin a is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Multiflorin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Multiflorin a can be found in peach, which makes multiflorin a a potential biomarker for the consumption of this food product. Multiflorin A C29H32O16 636.5548 636.169034976 {6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate {6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 61358-52-9 CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3 KXOPSQZLBRPJGX-UHFFFAOYSA-N 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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Disaccharide Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.72 ALOGPS logs -2.56 ALOGPS solubility 1.76e+00 g/l ALOGPS logp -0.12 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac {6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate ChemAxon average_mass 636.5548 ChemAxon mono_mass 636.169034976 ChemAxon smiles CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O ChemAxon formula C29H32O16 ChemAxon inchi InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3 ChemAxon inchikey KXOPSQZLBRPJGX-UHFFFAOYSA-N ChemAxon polar_surface_area 251.36 ChemAxon refractivity 147.32 ChemAxon polarizability 60.17 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 100902 Specdb::MsMs 100903 Specdb::MsMs 100904 Specdb::MsMs 166368 Specdb::MsMs 166369 Specdb::MsMs 166370 Specdb::MsMs 3605983 Specdb::MsMs 3605984 Specdb::MsMs 3605985 Specdb::MsMs 3605986 Specdb::MsMs 3605987 Specdb::MsMs 3605988 Peach Type 1 specific Prunus persica 3760