1.0 2012-01-13 17:26:36 UTC 2025-11-19 02:59:51 UTC FDB029946 Salvianolic acid G A polyphenol metabolite detected in biological fluids [PhenolExplorer] C20H18O10 418.3509 418.089996796 2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid 2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+ KFCMFABBVSIHTB-ZZXKWVIFSA-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2(hydroxyphenyl)acetic acids Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Phenylpropanoic acids Styrenes Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2(hydroxyphenyl)acetic acid 3-phenylpropanoic-acid 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 Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Styrene Tricarboxylic acid or derivatives logp 2.55 ALOGPS logs -4.04 ALOGPS solubility 3.80e-02 g/l ALOGPS logp 2.64 ChemAxon pka_strongest_acidic 3 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid ChemAxon average_mass 418.3509 ChemAxon mono_mass 418.089996796 ChemAxon smiles OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O ChemAxon formula C20H18O10 ChemAxon inchi InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+ ChemAxon inchikey KFCMFABBVSIHTB-ZZXKWVIFSA-N ChemAxon polar_surface_area 181.82 ChemAxon refractivity 102.26 ChemAxon polarizability 39.12 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9330 Specdb::CMs 47546 Specdb::CMs 149867 Specdb::MsMs 286612 Specdb::MsMs 286613 Specdb::MsMs 286614 Specdb::MsMs 325228 Specdb::MsMs 325229 Specdb::MsMs 325230 Specdb::MsMs 2332697 Specdb::MsMs 2332698 Specdb::MsMs 2332699 Specdb::MsMs 2632934 Specdb::MsMs 2632935 Specdb::MsMs 2632936 HMDB41774