1.02010-04-08 22:04:43 UTC2019-11-26 02:55:25 UTCFDB0007953-O-Protocatechuoylceanothic acidConstituent of Zizyphus jujuba (Chinese date). 3-O-Protocatechuoylceanothic acid is found in fruits.3-O-Protocatechuoylceanothic acidC37H50O8622.7881622.35056857616-(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 acid16-(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 acidCC(=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)=OInChI=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.TriterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsTriterpenoidslogp5.30logs-5.45solubility2.21e-03 g/lmelting_pointMp 178-179° (Di-Me ether, di-Me ester)logp7.46pka_strongest_acidic3.95pka_strongest_basic-5.8iupac16-(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 acidaverage_mass622.7881mono_mass622.350568576smilesCC(=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)=OformulaC37H50O8inchiInChI=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)inchikeyFGJNOXMHWXEMHU-UHFFFAOYSA-Npolar_surface_area141.36refractivity167.89polarizability68.59rotatable_bond_count6acceptor_count7donor_count4physiological_charge-2formal_charge0Specdb::MsMs93285Specdb::MsMs93286Specdb::MsMs93287Specdb::MsMs157026Specdb::MsMs157027Specdb::MsMs157028Specdb::MsMs2377867Specdb::MsMs2377868Specdb::MsMs2377869Specdb::MsMs2557116Specdb::MsMs2557117Specdb::MsMs2557118Specdb::CMs11573Specdb::CMs41480Specdb::CMs547206Specdb::CMs547207Specdb::CMs547208Specdb::CMs547209Specdb::CMs547210Specdb::CMs547211Specdb::CMs547212Specdb::CMs547213Specdb::CMs547214Specdb::CMs547215Specdb::CMs547216Specdb::CMs547217Specdb::CMs547218Specdb::CMs547219Specdb::CMs547220Specdb::CMs547221Specdb::CMs547222Specdb::CMs547223Specdb::CMs547224Specdb::CMs547225Specdb::CMs547226Specdb::CMs547227Specdb::CMs547228HMDB29625#<Reference:0x000055567511b6f8>FruitsUnknowngeneric