1.0 2010-04-08 22:12:29 UTC 2019-11-26 03:13:25 UTC FDB016537 Vitexin 7-glucoside 2''-p-coumarate Isolated from Mollugo oppositifolia (wheat). Vitexin 7-glucoside 2''-p-coumarate is found in cereals and cereal products. Vitexin 7-glucoside 2''-p-coumarate Vitexin 7-O-glucoside 2''-p-coumarate C36H36O17 740.6608 740.195249726 4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 93446-17-4 OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+ PXNSTKATGVBLJY-XCVCLJGOSA-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 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals C-glycosyl compounds Carbonyl compounds Chromones Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Dialkyl ethers Enoate esters Fatty acid esters Flavones Flavonoid 8-C-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester 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 ester Coumaric acid or derivatives Dialkyl ether Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid c-glycoside Flavonoid-7-o-glycoside Flavonoid-8-c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 1.04 ALOGPS logs -3.07 ALOGPS solubility 6.37e-01 g/l ALOGPS logp 0.41 ChemAxon pka_strongest_acidic 8.24 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 740.6608 ChemAxon mono_mass 740.195249726 ChemAxon smiles OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C36H36O17 ChemAxon inchi InChI=1S/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+ ChemAxon inchikey PXNSTKATGVBLJY-XCVCLJGOSA-N ChemAxon polar_surface_area 282.59 ChemAxon refractivity 179.73 ChemAxon polarizability 71.6 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 100491 Specdb::MsMs 100492 Specdb::MsMs 100493 Specdb::MsMs 165831 Specdb::MsMs 165832 Specdb::MsMs 165833 Specdb::MsMs 2843639 Specdb::MsMs 2843640 Specdb::MsMs 2843641 Specdb::MsMs 2866032 Specdb::MsMs 2866033 Specdb::MsMs 2866034 Specdb::CMs 770356 Specdb::CMs 770357 Specdb::CMs 770358 Specdb::CMs 770359 Specdb::CMs 770360 Specdb::CMs 770361 Specdb::CMs 770362 Specdb::CMs 770363 Specdb::CMs 770364 Specdb::CMs 770365 Specdb::CMs 770366 Specdb::CMs 770367 Specdb::CMs 770368 Specdb::CMs 770369 Specdb::CMs 770370 Specdb::CMs 770371 Specdb::CMs 770372 Specdb::CMs 770373 Specdb::CMs 770374 Specdb::CMs 770375 Specdb::CMs 770376 Specdb::CMs 770377 Specdb::CMs 770378 Specdb::CMs 770379 Specdb::CMs 770380 HMDB37472 #<Reference:0x000055ce31e5ca18> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic