1.0 2012-01-13 17:26:35 UTC 2025-11-19 02:59:51 UTC FDB029945 Salvianolic acid D A polyphenol metabolite detected in biological fluids [PhenolExplorer] C18H12O7 340.2837 340.058302738 4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid 4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid OC(=O)C1CC2=C3C(OC4=C(O)C(O)=CC=C4C=C3C1=O)=C(O)C=C2 InChI=1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24) AMPDZVASNOBSQZ-UHFFFAOYSA-N belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. Dibenzoxepines Organic compounds Organoheterocyclic compounds Benzoxepines Dibenzoxepines Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carboxylic acids Diarylethers Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Naphthalenecarboxylic acids Organic oxides Oxacyclic compounds Polyols Tetralins 1,3-dicarbonyl compound 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-naphthalenecarboxylic acid 2-naphthalenecarboxylic acid or derivatives Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Diaryl ether Dibenzoxepine Ether Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Polyol Tetralin logp 2.38 ALOGPS logs -3.40 ALOGPS solubility 1.37e-01 g/l ALOGPS logp 2.79 ChemAxon pka_strongest_acidic 3.09 ChemAxon pka_strongest_basic -6.2 ChemAxon iupac 4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid ChemAxon average_mass 340.2837 ChemAxon mono_mass 340.058302738 ChemAxon smiles OC(=O)C1CC2=C3C(OC4=C(O)C(O)=CC=C4C=C3C1=O)=C(O)C=C2 ChemAxon formula C18H12O7 ChemAxon inchi InChI=1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24) ChemAxon inchikey AMPDZVASNOBSQZ-UHFFFAOYSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 86.75 ChemAxon polarizability 32.81 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 319639 Specdb::MsMs 319640 Specdb::MsMs 319641 Specdb::MsMs 366811 Specdb::MsMs 366812 Specdb::MsMs 366813 Specdb::MsMs 2326065 Specdb::MsMs 2326066 Specdb::MsMs 2326067 Specdb::MsMs 2612605 Specdb::MsMs 2612606 Specdb::MsMs 2612607 Specdb::CMs 24216 Specdb::CMs 47545 Specdb::CMs 162170 HMDB41773