1.0 2010-04-08 22:10:28 UTC 2025-11-18 23:40:33 UTC FDB013000 2,3,23-Triacetylsericic acid Isolated from Quercus ilex (holly oak). 2,3,23-Triacetylsericic acid is found in coffee and coffee products and fats and oils. 2,3,23-Triacetylsericic acid C36H54O9 630.8086 630.376783326 10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 58096-15-4 CC(=O)OCC1(C)C(OC(C)=O)C(CC2(C)C1CCC1(C)C2CC=C2C3C(O)C(C)(C)CCC3(CCC12C)C(O)=O)OC(C)=O InChI=1S/C36H54O9/c1-20(37)43-19-33(7)25-12-13-35(9)26(32(25,6)18-24(44-21(2)38)29(33)45-22(3)39)11-10-23-27-28(40)31(4,5)14-16-36(27,30(41)42)17-15-34(23,35)8/h10,24-29,40H,11-19H2,1-9H3,(H,41,42) YZUXOBYCNWIMKP-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 Aliphatic homopolycyclic compounds Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Organic oxides Secondary alcohols Steroids and steroid derivatives Tetracarboxylic acids and derivatives Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Tetracarboxylic acid or derivatives Triterpenoid logp 5.25 ALOGPS logs -6.05 ALOGPS solubility 5.62e-04 g/l ALOGPS logp 4.41 ChemAxon pka_strongest_acidic 4.64 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 630.8086 ChemAxon mono_mass 630.376783326 ChemAxon smiles CC(=O)OCC1(C)C(OC(C)=O)C(CC2(C)C1CCC1(C)C2CC=C2C3C(O)C(C)(C)CCC3(CCC12C)C(O)=O)OC(C)=O ChemAxon formula C36H54O9 ChemAxon inchi InChI=1S/C36H54O9/c1-20(37)43-19-33(7)25-12-13-35(9)26(32(25,6)18-24(44-21(2)38)29(33)45-22(3)39)11-10-23-27-28(40)31(4,5)14-16-36(27,30(41)42)17-15-34(23,35)8/h10,24-29,40H,11-19H2,1-9H3,(H,41,42) ChemAxon inchikey YZUXOBYCNWIMKP-UHFFFAOYSA-N ChemAxon polar_surface_area 136.43 ChemAxon refractivity 165.65 ChemAxon polarizability 70.12 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11597 Specdb::MsMs 11598 Specdb::MsMs 11599 Specdb::MsMs 18269 Specdb::MsMs 18270 Specdb::MsMs 18271 Specdb::MsMs 2660107 Specdb::MsMs 2660108 Specdb::MsMs 2660109 Specdb::MsMs 3018483 Specdb::MsMs 3018484 Specdb::MsMs 3018485 Specdb::CMs 10770 Specdb::CMs 584442 Specdb::CMs 584443 Specdb::CMs 584444 Specdb::CMs 584445 Specdb::CMs 584446 Specdb::CMs 584447 Specdb::CMs 793187 HMDB34503 #<Reference:0x000055ce3299e868> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Fats and oils Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390