1.0 2018-07-17 17:47:45 UTC 2020-03-13 17:36:40 UTC BMDB0062542 BMDB62542 7,11-Dioxolanost-8-en-3-yl acetate 7,11-Dioxolanost-8-en-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7,11-Dioxolanost-8-en-3-yl acetate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 7,11-Dioxolanost-8-en-3-yl acetic acid 2,6,6,11,15-Pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl acetic acid C32H50O4 498.748 498.37091009 2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate 2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3 MMVITYGCRCBTDU-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11-oxosteroids 7-oxosteroids Carboxylic acid esters Cyclohexenones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Steroid esters 11-oxosteroid 7-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclohexenone Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Steroid Steroid ester Triterpenoid Aliphatic homopolycyclic compounds logp 6.42 ALOGPS logs -6.15 ALOGPS logp 7.22 ChemAxon pka_strongest_acidic 19.31 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate ChemAxon average_mass 498.748 ChemAxon mono_mass 498.37091009 ChemAxon smiles CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O ChemAxon formula C32H50O4 ChemAxon inchi InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3 ChemAxon inchikey MMVITYGCRCBTDU-UHFFFAOYSA-N ChemAxon polar_surface_area 60.44 ChemAxon refractivity 144.23 ChemAxon polarizability 60.35 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1237327 Specdb::MsMs 1237328 Specdb::MsMs 1237329 Specdb::MsMs 1352791 Specdb::MsMs 1352792 Specdb::MsMs 1352793 Specdb::MsMs 3610651 Specdb::MsMs 3610652 Specdb::MsMs 3610653 Specdb::MsMs 3610654 Specdb::MsMs 3610655 Specdb::MsMs 3610656 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 FDB098375 196673 226177 Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601