1.0 2010-04-08 22:04:43 UTC 2025-11-18 22:23:35 UTC FDB000795 3-O-Protocatechuoylceanothic acid Constituent of Zizyphus jujuba (Chinese date). 3-O-Protocatechuoylceanothic acid is found in fruits. 3-O-Protocatechuoylceanothic acid C37H50O8 622.7881 622.350568576 16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid 16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(CCC34C)C(C)(C)C(OC(=O)C3=CC(O)=C(O)C=C3)C5C(O)=O)C12)C(O)=O InChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44) FGJNOXMHWXEMHU-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 18-hydroxysteroids 3-carboxy steroids Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Catechols Hydrocarbon derivatives Hydroxybenzoic acid derivatives Organic oxides Oxosteroids Tricarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 18-hydroxysteroid 18-oxosteroid 3-carboxy steroid Aromatic homopolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Dihydroxybenzoic acid Hydrocarbon derivative Hydroxysteroid M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Steroid Steroid acid Tricarboxylic acid or derivatives Triterpenoid logp 5.30 ALOGPS logs -5.45 ALOGPS solubility 2.21e-03 g/l ALOGPS melting_point Mp 178-179° (Di-Me ether, di-Me ester) logp 7.46 ChemAxon pka_strongest_acidic 3.95 ChemAxon pka_strongest_basic -5.8 ChemAxon iupac 16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid ChemAxon average_mass 622.7881 ChemAxon mono_mass 622.350568576 ChemAxon smiles CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(CCC34C)C(C)(C)C(OC(=O)C3=CC(O)=C(O)C=C3)C5C(O)=O)C12)C(O)=O ChemAxon formula C37H50O8 ChemAxon inchi InChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44) ChemAxon inchikey FGJNOXMHWXEMHU-UHFFFAOYSA-N ChemAxon polar_surface_area 141.36 ChemAxon refractivity 167.89 ChemAxon polarizability 68.59 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11573 Specdb::CMs 41480 Specdb::CMs 547206 Specdb::CMs 547207 Specdb::CMs 547208 Specdb::CMs 547209 Specdb::CMs 547210 Specdb::CMs 547211 Specdb::CMs 547212 Specdb::CMs 547213 Specdb::CMs 547214 Specdb::CMs 547215 Specdb::CMs 547216 Specdb::CMs 547217 Specdb::CMs 547218 Specdb::CMs 547219 Specdb::CMs 547220 Specdb::CMs 547221 Specdb::CMs 547222 Specdb::CMs 547223 Specdb::CMs 547224 Specdb::CMs 547225 Specdb::CMs 547226 Specdb::CMs 547227 Specdb::CMs 547228 Specdb::MsMs 93285 Specdb::MsMs 93286 Specdb::MsMs 93287 Specdb::MsMs 157026 Specdb::MsMs 157027 Specdb::MsMs 157028 Specdb::MsMs 2377867 Specdb::MsMs 2377868 Specdb::MsMs 2377869 Specdb::MsMs 2557116 Specdb::MsMs 2557117 Specdb::MsMs 2557118 HMDB29625 #<Reference:0x000055ce327a6808> Fruits Unknown generic