1.0 2010-04-08 22:10:03 UTC 2019-11-26 03:06:26 UTC FDB012231 4-O-Caffeoylshikimic acid Isolated from unripe dates (Phoenix dactylifera). 4-O-Caffeoylshikimic acid is found in fruits. 4-Caffeoylshikimic acid 4-O-Caffeoylshikimic acid Isodactylifric acid Isodattelic acid C16H16O8 336.2934 336.084517488 4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,5-dihydroxycyclohex-1-ene-1-carboxylic acid 4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,5-dihydroxycyclohex-1-ene-1-carboxylic acid OC1CC(=CC(O)C1OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2- VTURJKQJEXSKNY-RQOWECAXSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Cyclitols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Coumaric acid or derivatives Cyclitol or derivatives Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Secondary alcohol Styrene logp 1.21 ALOGPS logs -2.53 ALOGPS solubility 1.00e+00 g/l ALOGPS logp 0.79 ChemAxon pka_strongest_acidic 4 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,5-dihydroxycyclohex-1-ene-1-carboxylic acid ChemAxon average_mass 336.2934 ChemAxon mono_mass 336.084517488 ChemAxon smiles OC1CC(=CC(O)C1OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O ChemAxon formula C16H16O8 ChemAxon inchi InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2- ChemAxon inchikey VTURJKQJEXSKNY-RQOWECAXSA-N ChemAxon polar_surface_area 144.52 ChemAxon refractivity 82.49 ChemAxon polarizability 31.94 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11674 Specdb::CMs 43634 Specdb::CMs 137057 Specdb::CMs 144791 Specdb::MsMs 76449 Specdb::MsMs 76450 Specdb::MsMs 76451 Specdb::MsMs 136281 Specdb::MsMs 136282 Specdb::MsMs 136283 Specdb::MsMs 2353192 Specdb::MsMs 2353193 Specdb::MsMs 2353194 Specdb::MsMs 2585890 Specdb::MsMs 2585891 Specdb::MsMs 2585892 HMDB33997 #<Reference:0x000055ce32d33a78> Fruits Unknown generic Pear Type 1 specific Pyrus communis 23211