1.0 2010-04-08 22:12:13 UTC 2019-11-26 03:12:43 UTC FDB016082 3-Caffeoyl-4-feruloylquinic acid Constituent of the peel Citrus reticulata (mandarin). 3-Caffeoyl-4-feruloylquinic acid is found in citrus. 3-Caffeoyl-4-feruloylquinic acid C26H26O12 530.4774 530.142426296 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 125132-81-2 COC1=C(O)C=CC(\C=C/C(=O)OC2C(O)CC(O)(CC2OC(=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)5-9-23(32)38-24-19(30)12-26(35,25(33)34)13-21(24)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-4-,9-5- RKAYMOSEFYVEJU-XEQVNJCQSA-N belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Quinic acids and derivatives Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Alpha hydroxy acids and derivatives Anisoles Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Cyclohexanols Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Phenoxy compounds Styrenes Tertiary alcohols Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Alpha-hydroxy acid Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Cyclohexanol Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Phenol Phenol ether Phenoxy compound Quinic acid Secondary alcohol Styrene Tertiary alcohol Tricarboxylic acid or derivatives logp 2.55 ALOGPS logs -3.91 ALOGPS solubility 6.49e-02 g/l ALOGPS logp 2.3 ChemAxon pka_strongest_acidic 3.31 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(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)OC2C(O)CC(O)(CC2OC(=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)5-9-23(32)38-24-19(30)12-26(35,25(33)34)13-21(24)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-4-,9-5- ChemAxon inchikey RKAYMOSEFYVEJU-XEQVNJCQSA-N ChemAxon polar_surface_area 200.28 ChemAxon refractivity 131.25 ChemAxon polarizability 50.69 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 54207 Specdb::MsMs 54208 Specdb::MsMs 54209 Specdb::MsMs 144249 Specdb::MsMs 144250 Specdb::MsMs 144251 Specdb::MsMs 2693243 Specdb::MsMs 2693244 Specdb::MsMs 2693245 Specdb::MsMs 2986198 Specdb::MsMs 2986199 Specdb::MsMs 2986200 Specdb::CMs 10241 Specdb::CMs 45230 Specdb::CMs 194490 Specdb::CMs 194493 Specdb::CMs 194494 Specdb::CMs 194496 Specdb::CMs 194498 Specdb::CMs 194500 Specdb::CMs 194502 Specdb::CMs 194504 Specdb::CMs 194506 Specdb::CMs 194508 Specdb::CMs 194510 Specdb::CMs 194512 Specdb::CMs 194514 Specdb::CMs 194516 Specdb::CMs 194518 Specdb::CMs 194520 Specdb::CMs 194523 Specdb::CMs 194525 Specdb::CMs 194527 Specdb::CMs 194528 Specdb::CMs 194530 Specdb::CMs 194532 Specdb::CMs 194534 HMDB37092 #<Reference:0x000055ce334cc0c8> Citrus Unknown generic