1.0 2016-10-03 18:23:32 UTC 2020-05-11 20:49:35 UTC BMDB0011721 BMDB11721 Trans-2, 3, 4-Trimethoxycinnamate trans-2, 3, 4-Trimethoxycinnamic acid (2E)-3-(2,3,4-Trimethoxyphenyl)-2-propenoate (2E)-3-(2,3,4-Trimethoxyphenyl)-2-propenoic acid 3-(2,3,4-Trimethoxyphenyl)-2-propenoate 3-(2,3,4-Trimethoxyphenyl)-2-propenoic acid 3-(2,3,4-Trimethoxyphenyl)acrylic acid (Z)-3-(2,3,4-Trimethoxyphenyl)acrylic acid (2E)-3-(2,3,4-Trimethoxyphenyl)prop-2-enoate trans-2,3,4-Trimethoxycinnamic acid C12H14O5 238.2366 238.084123558 (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid COC1=CC=C(\C=C\C(O)=O)C(OC)=C1OC InChI=1S/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b7-5+ ZYOPDNLIHHFGEC-FNORWQNLSA-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. Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acids Cinnamic acids Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Styrenes Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Cinnamic acid Coumaric acid or derivatives Ether Hydrocarbon derivative Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Styrene Aromatic homomonocyclic compounds Solid logp 2.23 ALOGPS logs -3.03 ALOGPS logp 1.66 ChemAxon pka_strongest_acidic 3.72 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid ChemAxon average_mass 238.2366 ChemAxon mono_mass 238.084123558 ChemAxon smiles COC1=CC=C(\C=C\C(O)=O)C(OC)=C1OC ChemAxon formula C12H14O5 ChemAxon inchi InChI=1S/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b7-5+ ChemAxon inchikey ZYOPDNLIHHFGEC-FNORWQNLSA-N ChemAxon polar_surface_area 64.99 ChemAxon refractivity 62.45 ChemAxon polarizability 24.16 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 17242 Specdb::CMs 39775 Specdb::CMs 133285 Specdb::CMs 141019 Specdb::MsMs 304126 Specdb::MsMs 304127 Specdb::MsMs 304128 Specdb::MsMs 347242 Specdb::MsMs 347243 Specdb::MsMs 347244 Specdb::MsMs 2289588 Specdb::MsMs 2289589 Specdb::MsMs 2289590 Specdb::MsMs 2648664 Specdb::MsMs 2648665 Specdb::MsMs 2648666 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB028405 642995 735841