1.0 2010-04-08 22:10:48 UTC 2019-11-26 03:08:42 UTC FDB013609 Isovitexin 7-(6'''-sinapoylglucoside) Constituent of young green barley leaves (Hordeum vulgare variety nudum). Isovitexin 7-(6'''-sinapoylglucoside) is found in barley and cereals and cereal products. 6'''-O-Sinapoylsaponarin Isovitexin 7-(6'''-sinapoylglucoside) Isovitexin 7-O-[4-hydroxy-3,5-dimethoxy-E-cinnamoyl-(->6)-b-D-glucopyranoside] C38H40O19 800.7128 800.216379098 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 38953-85-4 COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+ AGLOWEFNIHNCIZ-FPYGCLRLSA-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 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles C-glycosyl compounds Carbonyl compounds Chromones Cinnamic acid esters Coumaric acids and derivatives Dialkyl ethers Dimethoxybenzenes Enoate esters Fatty acid esters Flavones Flavonoid C-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dialkyl ether Dimethoxybenzene Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid c-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives 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 Styrene Vinylogous acid logp 1.14 ALOGPS logs -3.25 ALOGPS solubility 4.47e-01 g/l ALOGPS logp 0.096 ChemAxon pka_strongest_acidic 7.97 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ChemAxon average_mass 800.7128 ChemAxon mono_mass 800.216379098 ChemAxon smiles COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O ChemAxon formula C38H40O19 ChemAxon inchi InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+ ChemAxon inchikey AGLOWEFNIHNCIZ-FPYGCLRLSA-N ChemAxon polar_surface_area 301.05 ChemAxon refractivity 192.65 ChemAxon polarizability 78.24 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 787854 Specdb::CMs 787855 Specdb::CMs 787856 Specdb::CMs 787857 Specdb::CMs 787858 Specdb::CMs 787859 Specdb::CMs 787860 Specdb::CMs 787861 Specdb::CMs 787862 Specdb::CMs 787863 Specdb::MsMs 63075 Specdb::MsMs 63076 Specdb::MsMs 63077 Specdb::MsMs 119952 Specdb::MsMs 119953 Specdb::MsMs 119954 Specdb::MsMs 2373276 Specdb::MsMs 2373277 Specdb::MsMs 2373278 Specdb::MsMs 2565914 Specdb::MsMs 2565915 Specdb::MsMs 2565916 HMDB35005 #<Reference:0x000055ce32241368> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic