1.0 2010-04-08 22:10:48 UTC 2019-11-26 03:08:42 UTC FDB013608 Isovitexin 4',7-diglucoside Constituent of young green barley leaves (Hordeum vulgare variety nudum). Isovitexin 4',7-diglucoside is found in barley and cereals and cereal products. Isovitexin 4',7-diglucoside C33H40O20 756.6587 756.21129372 5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one 38953-85-4 OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O InChI=1S/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2 LJHWZNFWSHGYJS-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-4-unsubstituted benzenoids 5-hydroxyflavonoids Acetals C-glycosyl compounds Chromones Dialkyl ethers Flavones Flavonoid C-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-4-unsubstituted benzenoid 5-hydroxyflavonoid Acetal Alcohol 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 Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -1.23 ALOGPS logs -1.90 ALOGPS solubility 9.52e+00 g/l ALOGPS logp -4.6 ChemAxon pka_strongest_acidic 8.08 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one ChemAxon average_mass 756.6587 ChemAxon mono_mass 756.21129372 ChemAxon smiles OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O ChemAxon formula C33H40O20 ChemAxon inchi InChI=1S/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2 ChemAxon inchikey LJHWZNFWSHGYJS-UHFFFAOYSA-N ChemAxon polar_surface_area 335.44 ChemAxon refractivity 170.32 ChemAxon polarizability 73.84 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88164 Specdb::MsMs 88165 Specdb::MsMs 88166 Specdb::MsMs 150852 Specdb::MsMs 150853 Specdb::MsMs 150854 Specdb::MsMs 3057017 Specdb::MsMs 3057018 Specdb::MsMs 3057019 Specdb::MsMs 3113393 Specdb::MsMs 3113394 Specdb::MsMs 3113395 Specdb::CMs 780671 Specdb::CMs 780672 Specdb::CMs 780673 Specdb::CMs 780674 Specdb::CMs 780675 Specdb::CMs 780676 Specdb::CMs 780677 Specdb::CMs 780678 Specdb::CMs 780679 Specdb::CMs 780680 Specdb::CMs 780681 Specdb::CMs 780682 Specdb::CMs 780683 Specdb::CMs 780684 Specdb::CMs 780685 Specdb::CMs 780686 Specdb::CMs 780687 Specdb::CMs 780688 Specdb::CMs 780689 Specdb::CMs 780690 Specdb::CMs 780691 Specdb::CMs 780692 Specdb::CMs 780693 Specdb::CMs 780694 Specdb::CMs 780695 Specdb::NmrOneD 129458 Specdb::NmrOneD 129459 Specdb::NmrOneD 129460 Specdb::NmrOneD 129461 Specdb::NmrOneD 129462 Specdb::NmrOneD 129463 Specdb::NmrOneD 129464 Specdb::NmrOneD 129465 Specdb::NmrOneD 129466 Specdb::NmrOneD 129467 Specdb::NmrOneD 129468 Specdb::NmrOneD 129469 Specdb::NmrOneD 129470 Specdb::NmrOneD 129471 Specdb::NmrOneD 129472 Specdb::NmrOneD 129473 Specdb::NmrOneD 129474 Specdb::NmrOneD 129475 Specdb::NmrOneD 129476 Specdb::NmrOneD 129477 HMDB35004 #<Reference:0x000055ce31de8050> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic