1.0 2010-04-08 22:12:27 UTC 2019-11-26 03:13:18 UTC FDB016471 Isoscoparin 7-glucoside Isoscoparin 7-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isoscoparin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoscoparin 7-glucoside can be found in barley, which makes isoscoparin 7-glucoside a potential biomarker for the consumption of this food product. C-Glucosyl-6 chrysoeriol Chrysoeriol 6-C-glucoside Isoscoparin Isoscoparin 7-glucoside Isoscoparin 7-O-glucoside Isoscoparine C28H32O16 624.5441 624.169034976 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one 50307-26-1 COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H32O16/c1-40-13-4-9(2-3-10(13)31)12-5-11(32)18-14(41-12)6-15(43-28-26(39)24(37)21(34)17(8-30)44-28)19(22(18)35)27-25(38)23(36)20(33)16(7-29)42-27/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3 OIGSSDJKYJBKMU-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles C-glycosyl compounds Chromones Dialkyl ethers Flavones Flavonoid C-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Chromone Dialkyl ether Ether Flavone Flavonoid c-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.78 ALOGPS logs -2.10 ALOGPS solubility 4.92e+00 g/l ALOGPS melting_point Mp 210-212° logp -2.5 ChemAxon pka_strongest_acidic 6.88 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 624.5441 ChemAxon mono_mass 624.169034976 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 ChemAxon formula C28H32O16 ChemAxon inchi InChI=1S/C28H32O16/c1-40-13-4-9(2-3-10(13)31)12-5-11(32)18-14(41-12)6-15(43-28-26(39)24(37)21(34)17(8-30)44-28)19(22(18)35)27-25(38)23(36)20(33)16(7-29)42-27/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3 ChemAxon inchikey OIGSSDJKYJBKMU-UHFFFAOYSA-N ChemAxon polar_surface_area 265.52 ChemAxon refractivity 144.64 ChemAxon polarizability 60.89 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 54639 Specdb::MsMs 54640 Specdb::MsMs 54641 Specdb::MsMs 126600 Specdb::MsMs 126601 Specdb::MsMs 126602 Barley Type 1 specific Hordeum vulgare 4513