1.0 2010-04-08 22:09:25 UTC 2019-11-26 03:04:27 UTC FDB010998 3-Feruloyl-4-caffeoylquinic acid Constituent of coffee beans. 3-Feruloyl-4-caffeoylquinic acid is found in coffee and coffee products. 3-Feruloyl-4-caffeoylquinic acid 4-Caffeoyl-3-feruloylquinic acid 4-O-Caffeoyl-3-O-feruloylquinic acid C26H26O12 530.4774 530.142426296 4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 96990-65-7 COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1 InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5-,9-4- SDMADMBVKYOYQN-QWUBYWPLSA-N belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid C-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 C-glycosyl compounds Carbonyl compounds Catechols Chromones Cinnamic acid esters Coumaric acids and derivatives Dialkyl ethers Enoate esters Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides 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 Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dialkyl ether Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 2.55 ALOGPS logs -3.91 ALOGPS solubility 6.50e-02 g/l ALOGPS logp 2.3 ChemAxon pka_strongest_acidic 3.31 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid ChemAxon average_mass 530.4774 ChemAxon mono_mass 530.142426296 ChemAxon smiles COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1 ChemAxon formula C26H26O12 ChemAxon inchi InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5-,9-4- ChemAxon inchikey SDMADMBVKYOYQN-QWUBYWPLSA-N ChemAxon polar_surface_area 200.28 ChemAxon refractivity 131.25 ChemAxon polarizability 50.47 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25476 Specdb::CMs 43051 Specdb::CMs 194292 Specdb::CMs 194294 Specdb::CMs 194296 Specdb::CMs 194298 Specdb::CMs 194300 Specdb::CMs 194302 Specdb::CMs 194304 Specdb::CMs 194306 Specdb::CMs 194308 Specdb::CMs 194310 Specdb::CMs 194312 Specdb::CMs 194314 Specdb::CMs 194316 Specdb::CMs 194318 Specdb::CMs 194320 Specdb::CMs 194321 Specdb::CMs 194324 Specdb::CMs 194326 Specdb::CMs 194328 Specdb::CMs 194329 Specdb::CMs 194331 Specdb::CMs 194333 Specdb::CMs 194335 Specdb::MsMs 69726 Specdb::MsMs 69727 Specdb::MsMs 69728 Specdb::MsMs 128061 Specdb::MsMs 128062 Specdb::MsMs 128063 Specdb::MsMs 2720577 Specdb::MsMs 2720578 Specdb::MsMs 2720579 Specdb::MsMs 2957982 Specdb::MsMs 2957983 Specdb::MsMs 2957984 HMDB33008 #<Reference:0x00007f093c028ba8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390