1.0 2010-04-08 22:04:47 UTC 2019-11-26 02:55:43 UTC FDB000987 2alpha-Hydroxypyracrenic acid Constituent of Zizyphus jujuba (Chinese date). 2alpha-Hydroxypyracrenic acid is found in fruits. 2a-Hydroxypyracrenic acid C39H54O7 634.8419 634.386954082 17-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-16-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 17-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-16-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 182682-96-8 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC(O)=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O InChI=1S/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+ AWDJEUILTFQWKH-UKTHLTGXSA-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 Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Oxosteroids Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 18-hydroxysteroid 18-oxosteroid Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Cyclic alcohol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxysteroid Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Phenol Secondary alcohol Steroid Styrene Triterpenoid logp 6.05 ALOGPS logs -5.48 ALOGPS solubility 2.10e-03 g/l ALOGPS melting_point Mp 225° (tri-Ac) logp 7.99 ChemAxon pka_strongest_acidic 4.75 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 17-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-16-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 634.8419 ChemAxon mono_mass 634.386954082 ChemAxon smiles CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC(O)=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O ChemAxon formula C39H54O7 ChemAxon inchi InChI=1S/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+ ChemAxon inchikey AWDJEUILTFQWKH-UKTHLTGXSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 177.52 ChemAxon polarizability 72.67 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 107178 Specdb::MsMs 107179 Specdb::MsMs 107180 Specdb::MsMs 174084 Specdb::MsMs 174085 Specdb::MsMs 174086 Specdb::MsMs 2397138 Specdb::MsMs 2397139 Specdb::MsMs 2397140 Specdb::MsMs 2541143 Specdb::MsMs 2541144 Specdb::MsMs 2541145 Specdb::CMs 17968 Specdb::CMs 592784 Specdb::CMs 592785 Specdb::CMs 592786 Specdb::CMs 592787 Specdb::CMs 592788 Specdb::CMs 592789 Specdb::CMs 592790 Specdb::CMs 592791 Specdb::CMs 592792 Specdb::CMs 592793 Specdb::CMs 592794 Specdb::CMs 592795 Specdb::CMs 592796 Specdb::CMs 592797 Specdb::CMs 592798 Specdb::CMs 592799 Specdb::CMs 592800 Specdb::CMs 592801 Specdb::CMs 592802 Specdb::CMs 592803 Specdb::CMs 592804 Specdb::CMs 592805 Specdb::CMs 592806 Specdb::CMs 592807 HMDB29780 #<Reference:0x000055ce319a2630> Fruits Unknown generic