1.0 2010-04-08 22:05:25 UTC 2025-11-18 22:38:20 UTC FDB002563 3-O-Caffeoylshikimic acid Constituent of dates (Phoenix dactylifera). 3-O-Caffeoylshikimic acid is found in date and fruits. 3-Caffeoylshikimic acid 3-O-Caffeoylshikimic acid Neodactylifric acid Neodattelic acid C16H16O8 336.2934 336.084517488 5-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid 5-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid 6082-44-6 OC1C=C(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2- QMPHZIPNNJOWQI-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 1,2-diols 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 1,2-diol 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 1.17 ALOGPS logs -2.52 ALOGPS solubility 1.01e+00 g/l ALOGPS melting_point Mp 224-225° dec. logp 0.79 ChemAxon pka_strongest_acidic 3.94 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 5-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid ChemAxon average_mass 336.2934 ChemAxon mono_mass 336.084517488 ChemAxon smiles OC1C=C(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O ChemAxon formula C16H16O8 ChemAxon inchi InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2- ChemAxon inchikey QMPHZIPNNJOWQI-RQOWECAXSA-N ChemAxon polar_surface_area 144.52 ChemAxon refractivity 82.49 ChemAxon polarizability 32.18 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23818 Specdb::CMs 42061 Specdb::CMs 172693 Specdb::MsMs 107436 Specdb::MsMs 107437 Specdb::MsMs 107438 Specdb::MsMs 174423 Specdb::MsMs 174424 Specdb::MsMs 174425 Specdb::MsMs 2280073 Specdb::MsMs 2280074 Specdb::MsMs 2280075 Specdb::MsMs 3089164 Specdb::MsMs 3089165 Specdb::MsMs 3089166 HMDB30654 #<Reference:0x000055ce320f21d8> Date Type 1 specific Phoenix dactylifera 42345 Fruits Unknown generic Pear Type 1 specific Pyrus communis 23211