1.02010-04-08 22:10:32 UTC2019-11-26 03:07:58 UTCFDB013101Schizotenuin FConstituent of Salvia officinalis (sage). Schizotenuin F is found in tea and herbs and spices.Methyl melitrate ASchizotenuin FC28H24O12552.483552.1267762323-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid127498-36-6COC(=O)C(\OC1=C(O)C=C(\C=C\C(=O)OC(CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1)=C\C1=CC(O)=C(O)C=C1InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-JRSJLGASDWZQGF-ILWOKKNDSA-N belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.Phenylpyruvic acid derivativesOrganic compoundsBenzenoidsBenzene and substituted derivativesPhenylpyruvic acid derivativesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsCarbonyl compoundsCarboxylic acidsCatecholsCinnamic acid estersCoumaric acids and derivativesEnoate estersFatty acid estersHydrocarbon derivativesMethyl estersOrganic oxidesPhenoxy compoundsPhenoxyacetic acid derivativesPhenylpropanoic acidsStyrenesTricarboxylic acids and derivatives1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3-phenylpropanoic-acidAlpha,beta-unsaturated carboxylic esterAromatic homomonocyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterCatecholCinnamic acid esterCinnamic acid or derivativesCoumaric acid or derivativesEnoate esterEnol-phenylpyruvateFatty acid esterFatty acylHydrocarbon derivativeHydroxycinnamic acid or derivativesMethyl esterOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolPhenoxy compoundPhenoxyacetateStyreneTricarboxylic acid or derivativeslogp4.07logs-5.00solubility5.47e-03 g/llogp4.53pka_strongest_acidic3.1pka_strongest_basic-5.1iupac3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acidaverage_mass552.483mono_mass552.126776232smilesCOC(=O)C(\OC1=C(O)C=C(\C=C\C(=O)OC(CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1)=C\C1=CC(O)=C(O)C=C1formulaC28H24O12inchiInChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-inchikeyJRSJLGASDWZQGF-ILWOKKNDSA-Npolar_surface_area200.28refractivity140.93polarizability53.54rotatable_bond_count12acceptor_count10donor_count6physiological_charge-1formal_charge0Specdb::CMs23338Specdb::CMs43941Specdb::CMs281780Specdb::CMs335120Specdb::CMs335121Specdb::CMs335122Specdb::CMs335123Specdb::CMs335124Specdb::CMs335125Specdb::CMs335126Specdb::CMs335127Specdb::CMs335128Specdb::CMs335129Specdb::CMs335130Specdb::CMs335131Specdb::CMs335132Specdb::CMs335133Specdb::CMs335134Specdb::CMs335135Specdb::CMs335136Specdb::CMs335137Specdb::CMs335138Specdb::CMs335139Specdb::CMs335140Specdb::CMs335141Specdb::MsMs50304Specdb::MsMs50305Specdb::MsMs50306Specdb::MsMs156750Specdb::MsMs156751Specdb::MsMs156752Specdb::MsMs3039322Specdb::MsMs3039323Specdb::MsMs3039324Specdb::MsMs3100387Specdb::MsMs3100388Specdb::MsMs3100389HMDB34585#<Reference:0x0000555673209058>Black teaType 1Green teaType 1Herbal teaType 1Herbs and SpicesUnknowngenericRed teaType 1TeaType 1specificCamellia sinensis4442