1.0 2010-04-08 22:10:48 UTC 2019-11-26 03:08:42 UTC FDB013610 Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside Constituent of young green barley leaves (Hordeum vulgare variety nudum). Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside is found in barley and cereals and cereal products. Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside Isovitexin 7-[sinapoyl-(->6)-glucoside] 4'-glucoside Isovitexin 7-O-[4-hydroxy-3,5-dimethoxy-E-cinnamoyl-(->6)-glucopyranoside] 4'-O-b-D-glucopyranoside C44H50O24 962.8534 962.269202528 [3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-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-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 212271-13-1 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(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+ VZEIFXYQETXOPW-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-4-unsubstituted benzenoids 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-4-unsubstituted benzenoid 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 0.44 ALOGPS logs -2.96 ALOGPS solubility 1.04e+00 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 8.05 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ChemAxon average_mass 962.8534 ChemAxon mono_mass 962.269202528 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(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O ChemAxon formula C44H50O24 ChemAxon inchi InChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+ ChemAxon inchikey VZEIFXYQETXOPW-FPYGCLRLSA-N ChemAxon polar_surface_area 380.2 ChemAxon refractivity 224.8 ChemAxon polarizability 93.64 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 23 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 129478 Specdb::NmrOneD 129479 Specdb::NmrOneD 129480 Specdb::NmrOneD 129481 Specdb::NmrOneD 129482 Specdb::NmrOneD 129483 Specdb::NmrOneD 129484 Specdb::NmrOneD 129485 Specdb::NmrOneD 129486 Specdb::NmrOneD 129487 Specdb::NmrOneD 129488 Specdb::NmrOneD 129489 Specdb::NmrOneD 129490 Specdb::NmrOneD 129491 Specdb::NmrOneD 129492 Specdb::NmrOneD 129493 Specdb::NmrOneD 129494 Specdb::NmrOneD 129495 Specdb::NmrOneD 129496 Specdb::NmrOneD 129497 Specdb::MsMs 97398 Specdb::MsMs 97399 Specdb::MsMs 97400 Specdb::MsMs 162114 Specdb::MsMs 162115 Specdb::MsMs 162116 Specdb::MsMs 2814988 Specdb::MsMs 2814989 Specdb::MsMs 2814990 Specdb::MsMs 2891322 Specdb::MsMs 2891323 Specdb::MsMs 2891324 HMDB35006 #<Reference:0x000055ce31d47268> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic