1.02010-04-08 22:05:25 UTC2020-02-24 19:10:32 UTCFDB0025633-O-Caffeoylshikimic acidConstituent of dates (Phoenix dactylifera). 3-O-Caffeoylshikimic acid is found in date and fruits.3-Caffeoylshikimic acid3-O-Caffeoylshikimic acidNeodactylifric acidNeodattelic acidC16H16O8336.2934336.0845174885-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid5-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid6082-44-6OC1C=C(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=OInChI=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 derivativesOrganic compoundsPhenylpropanoids and polyketidesCinnamic acids and derivativesHydroxycinnamic acids and derivativesAromatic homomonocyclic compounds1,2-diols1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsCarbonyl compoundsCarboxylic acidsCatecholsCinnamic acid estersCyclitols and derivativesDicarboxylic acids and derivativesEnoate estersFatty acid estersHydrocarbon derivativesOrganic oxidesSecondary alcoholsStyrenes1,2-diol1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAlcoholAlpha,beta-unsaturated carboxylic esterAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterCatecholCinnamic acid esterCoumaric acid or derivativesCyclitol or derivativesDicarboxylic acid or derivativesEnoate esterFatty acid esterFatty acylHydrocarbon derivativeMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolSecondary alcoholStyrenelogp1.17logs-2.52solubility1.01e+00 g/lmelting_pointMp 224-225° dec.logp0.79pka_strongest_acidic3.94pka_strongest_basic-3.4iupac5-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acidaverage_mass336.2934mono_mass336.084517488smilesOC1C=C(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=OformulaC16H16O8inchiInChI=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-inchikeyQMPHZIPNNJOWQI-RQOWECAXSA-Npolar_surface_area144.52refractivity82.49polarizability32.18rotatable_bond_count5acceptor_count7donor_count5physiological_charge-1formal_charge0Specdb::CMs23818Specdb::CMs42061Specdb::CMs172693Specdb::MsMs107436Specdb::MsMs107437Specdb::MsMs107438Specdb::MsMs174423Specdb::MsMs174424Specdb::MsMs174425Specdb::MsMs2280073Specdb::MsMs2280074Specdb::MsMs2280075Specdb::MsMs3089164Specdb::MsMs3089165Specdb::MsMs3089166HMDB30654#<Reference:0x000055567608a918>DateType 1specificPhoenix dactylifera42345FruitsUnknowngenericPearType 1specificPyrus communis23211