1.0 2010-04-08 22:12:25 UTC 2018-05-29 01:26:08 UTC FDB016406 Quercetin 3-(3'',6''-di-p-coumarylglucoside) Isolated from Pinus sylvestris (Scotch pine) Quercetin 3-(3'',6''-di-p-coumarylglucoside) C39H32O16 756.6618 756.169034976 (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 72691-78-2 OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+ RMWPNUYFHAPTBJ-ACFHMISVSA-N belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Flavonoid 3-O-p-coumaroyl glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Carbonyl compounds Catechols Chromones Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Flavone Flavonoid 3-o-6-p-coumaroyl-glycoside Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 4.25 ALOGPS logs -4.25 ALOGPS solubility 4.27e-02 g/l ALOGPS logp 5.32 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 756.6618 ChemAxon mono_mass 756.169034976 ChemAxon smiles OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C39H32O16 ChemAxon inchi InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+ ChemAxon inchikey RMWPNUYFHAPTBJ-ACFHMISVSA-N ChemAxon polar_surface_area 259.2 ChemAxon refractivity 192.37 ChemAxon polarizability 74.71 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 63509 Specdb::CMs 781049 Specdb::CMs 781050 Specdb::CMs 781051 Specdb::CMs 781052 Specdb::CMs 781053 Specdb::CMs 781054 Specdb::CMs 781055 Specdb::CMs 781056 Specdb::CMs 781057 Specdb::CMs 781058 Specdb::CMs 781059 Specdb::CMs 781060 Specdb::CMs 781061 Specdb::CMs 781062 Specdb::CMs 781063 Specdb::CMs 781064 Specdb::MsMs 98778 Specdb::MsMs 98779 Specdb::MsMs 98780 Specdb::MsMs 163785 Specdb::MsMs 163786 Specdb::MsMs 163787 Specdb::MsMs 2342793 Specdb::MsMs 2342794 Specdb::MsMs 2342795 Specdb::MsMs 2596162 Specdb::MsMs 2596163 Specdb::MsMs 2596164 HMDB37373 #<Reference:0x000055ce30498c58>