1.0 2012-01-20 01:22:45 UTC 2025-11-19 03:00:08 UTC FDB030001 Salvianolic acid B A polyphenol metabolite detected in biological fluids [PhenolExplorer] C36H30O16 718.6138 718.153384912 (2R)-2-{[(2E)-3-[(2R,3R)-3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid (2R)-2-{[(2E)-3-[(2R,3R)-3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@H]([C@@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28?,31-,32+/m1/s1 SNKFFCBZYFGCQN-RDHSGEKBSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Carbonyl compounds Carboxylic acids Catechols Coumarans Coumaric acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Phenylpropanoic acids Styrenes Tetracarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-arylbenzofuran flavonoid 3-phenylpropanoic-acid Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Coumaran Coumaric acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Styrene Tetracarboxylic acid or derivatives logp 3.93 ALOGPS logs -4.51 ALOGPS solubility 2.23e-02 g/l ALOGPS logp 4.99 ChemAxon pka_strongest_acidic 2.77 ChemAxon pka_strongest_basic -5.1 ChemAxon iupac (2R)-2-{[(2E)-3-[(2R,3R)-3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid ChemAxon average_mass 718.6138 ChemAxon mono_mass 718.153384912 ChemAxon smiles OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@H]([C@@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O ChemAxon formula C36H30O16 ChemAxon inchi InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28?,31-,32+/m1/s1 ChemAxon inchikey SNKFFCBZYFGCQN-RDHSGEKBSA-N ChemAxon polar_surface_area 278.04 ChemAxon refractivity 177 ChemAxon polarizability 69.28 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1222609 Specdb::MsMs 1222610 Specdb::MsMs 1222611 Specdb::MsMs 1338253 Specdb::MsMs 1338254 Specdb::MsMs 1338255