1.0 2010-04-08 22:04:47 UTC 2025-11-18 22:26:59 UTC FDB000986 2-O-Protocatechuoylalphitolic acid Constituent of Zizyphus jujuba (Chinese date). 2-O-Protocatechuoylalphitolic acid is found in fruits. 2-O-Protocatechuoylalphitolic acid C37H52O7 608.8046 608.371304018 16-(3,4-dihydroxybenzoyloxy)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid 16-(3,4-dihydroxybenzoyloxy)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid 182682-95-7 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43) MKDOBXUKRMFQNI-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 Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Catechols Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hydrocarbon derivatives Hydroxybenzoic acid derivatives Organic oxides Oxosteroids Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 18-hydroxysteroid 18-oxosteroid Alcohol Aromatic homopolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cyclic alcohol Dicarboxylic acid or derivatives 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 Secondary alcohol Steroid Triterpenoid logp 5.89 ALOGPS logs -5.18 ALOGPS solubility 4.05e-03 g/l ALOGPS logp 7.45 ChemAxon pka_strongest_acidic 4.75 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 16-(3,4-dihydroxybenzoyloxy)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid ChemAxon average_mass 608.8046 ChemAxon mono_mass 608.371304018 ChemAxon smiles CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O ChemAxon formula C37H52O7 ChemAxon inchi InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43) ChemAxon inchikey MKDOBXUKRMFQNI-UHFFFAOYSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 167.77 ChemAxon polarizability 67.54 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 81930 Specdb::MsMs 81931 Specdb::MsMs 81932 Specdb::MsMs 143160 Specdb::MsMs 143161 Specdb::MsMs 143162 Specdb::MsMs 2676349 Specdb::MsMs 2676350 Specdb::MsMs 2676351 Specdb::MsMs 3029444 Specdb::MsMs 3029445 Specdb::MsMs 3029446 Specdb::CMs 9341 Specdb::CMs 41544 Specdb::CMs 495347 Specdb::CMs 495348 Specdb::CMs 495349 Specdb::CMs 495350 Specdb::CMs 495351 Specdb::CMs 495352 Specdb::CMs 495353 Specdb::CMs 495354 Specdb::CMs 495355 Specdb::CMs 495356 Specdb::CMs 495357 Specdb::CMs 495358 Specdb::CMs 495359 Specdb::CMs 495360 Specdb::CMs 495361 Specdb::CMs 495362 Specdb::CMs 495363 Specdb::CMs 495364 Specdb::CMs 495365 Specdb::CMs 495366 Specdb::CMs 495367 Specdb::CMs 495368 Specdb::CMs 495369 HMDB29779 #<Reference:0x000055ce31623068> Fruits Unknown generic