1.0 2010-04-08 22:10:32 UTC 2019-11-26 03:07:58 UTC FDB013101 Schizotenuin F Constituent of Salvia officinalis (sage). Schizotenuin F is found in tea and herbs and spices. Methyl melitrate A Schizotenuin F C28H24O12 552.483 552.126776232 3-(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 acid 3-(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 acid 127498-36-6 COC(=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=C1 InChI=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 derivatives Organic compounds Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Methyl esters Organic oxides Phenoxy compounds Phenoxyacetic acid derivatives Phenylpropanoic acids Styrenes Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-phenylpropanoic-acid Alpha,beta-unsaturated carboxylic ester Aromatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Enoate ester Enol-phenylpyruvate Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methyl ester Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenoxy compound Phenoxyacetate Styrene Tricarboxylic acid or derivatives logp 4.07 ALOGPS logs -5.00 ALOGPS solubility 5.47e-03 g/l ALOGPS logp 4.53 ChemAxon pka_strongest_acidic 3.1 ChemAxon pka_strongest_basic -5.1 ChemAxon iupac 3-(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 acid ChemAxon average_mass 552.483 ChemAxon mono_mass 552.126776232 ChemAxon smiles COC(=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=C1 ChemAxon formula C28H24O12 ChemAxon inchi InChI=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- ChemAxon inchikey JRSJLGASDWZQGF-ILWOKKNDSA-N ChemAxon polar_surface_area 200.28 ChemAxon refractivity 140.93 ChemAxon polarizability 53.54 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50304 Specdb::MsMs 50305 Specdb::MsMs 50306 Specdb::MsMs 156750 Specdb::MsMs 156751 Specdb::MsMs 156752 Specdb::MsMs 3039322 Specdb::MsMs 3039323 Specdb::MsMs 3039324 Specdb::MsMs 3100387 Specdb::MsMs 3100388 Specdb::MsMs 3100389 Specdb::CMs 23338 Specdb::CMs 43941 Specdb::CMs 281780 Specdb::CMs 335120 Specdb::CMs 335121 Specdb::CMs 335122 Specdb::CMs 335123 Specdb::CMs 335124 Specdb::CMs 335125 Specdb::CMs 335126 Specdb::CMs 335127 Specdb::CMs 335128 Specdb::CMs 335129 Specdb::CMs 335130 Specdb::CMs 335131 Specdb::CMs 335132 Specdb::CMs 335133 Specdb::CMs 335134 Specdb::CMs 335135 Specdb::CMs 335136 Specdb::CMs 335137 Specdb::CMs 335138 Specdb::CMs 335139 Specdb::CMs 335140 Specdb::CMs 335141 HMDB34585 #<Reference:0x000055ce3029a398> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442