1.0 2011-03-17 23:27:01 UTC 2019-11-26 03:20:44 UTC FDB021692 Stigmasteryl stearate Stigmasteryl stearate is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Stigmasteryl stearate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Stigmasteryl stearate can be found in anise, which makes stigmasteryl stearate a potential biomarker for the consumption of this food product. Stearoylstigmasterol Stigmasterol stearate Stigmasteryl stearate C47H82O2 679.1528 678.631481868 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate 23838-16-6 CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+ OCCJRXYEZCKHHI-OCEACIFDSA-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 C24-propyl sterols and derivatives Carbonyl compounds Carboxylic acid esters Delta-5-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Steroid esters Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta-5-steroid Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Steroid Steroid ester Triterpenoid logp 10.83 ALOGPS logs -8.05 ALOGPS solubility 6.09e-06 g/l ALOGPS logp 15.29 ChemAxon pka_strongest_basic -7 ChemAxon iupac 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate ChemAxon average_mass 679.1528 ChemAxon mono_mass 678.631481868 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C ChemAxon formula C47H82O2 ChemAxon inchi InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+ ChemAxon inchikey OCCJRXYEZCKHHI-OCEACIFDSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 213.68 ChemAxon polarizability 90 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1263889 Specdb::MsMs 1263890 Specdb::MsMs 1263891 Specdb::MsMs 1378972 Specdb::MsMs 1378973 Specdb::MsMs 1378974 Specdb::MsMs 3606763 Specdb::MsMs 3606764 Specdb::MsMs 3606765 Specdb::MsMs 3607606 Specdb::MsMs 3607607 Specdb::MsMs 3607608 Anise Type 1 specific Pimpinella anisum 271192