1.0 2010-04-08 22:12:32 UTC 2019-11-26 03:13:31 UTC FDB016621 6''-Caffeoylhyperin Isolated from Hydrocotyle sibthorpioides (water pennywort). 6''-Caffeoylhyperin is found in herbs and spices. 6''-Caffeoylhyperin Quercetin 3-(6''-caffeylgalactoside) C30H26O15 626.5184 626.127170162 (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 84575-22-4 OC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+ IHBVMUCQCZEAPW-QHHAFSJGSA-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 acids and derivatives Enoate esters Fatty acid esters Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols 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 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 Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 2.58 ALOGPS logs -3.32 ALOGPS solubility 2.97e-01 g/l ALOGPS melting_point Mp 198-200° logp 2.28 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}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 626.5184 ChemAxon mono_mass 626.127170162 ChemAxon smiles OC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O ChemAxon formula C30H26O15 ChemAxon inchi InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+ ChemAxon inchikey IHBVMUCQCZEAPW-QHHAFSJGSA-N ChemAxon polar_surface_area 253.13 ChemAxon refractivity 152.8 ChemAxon polarizability 59.28 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 90732 Specdb::MsMs 90733 Specdb::MsMs 90734 Specdb::MsMs 153966 Specdb::MsMs 153967 Specdb::MsMs 153968 Specdb::MsMs 2783272 Specdb::MsMs 2783273 Specdb::MsMs 2783274 Specdb::MsMs 2921791 Specdb::MsMs 2921792 Specdb::MsMs 2921793 Specdb::CMs 14715 Specdb::CMs 45449 Specdb::CMs 569539 Specdb::CMs 569540 Specdb::CMs 569541 Specdb::CMs 569542 Specdb::CMs 569543 Specdb::CMs 569544 Specdb::CMs 569545 Specdb::CMs 569546 Specdb::CMs 569547 Specdb::CMs 569548 Specdb::CMs 569549 Specdb::CMs 569550 Specdb::CMs 569551 Specdb::CMs 569552 Specdb::CMs 569553 Specdb::CMs 569554 Specdb::CMs 569555 Specdb::CMs 569556 Specdb::CMs 569557 Specdb::CMs 569558 Specdb::CMs 569559 Specdb::CMs 569560 Specdb::CMs 569561 HMDB37539 #<Reference:0x000055ce32d534b8> Herbs and Spices Unknown generic