1.0 2010-04-08 22:06:18 UTC 2025-11-18 22:56:50 UTC FDB004578 Spinasterone Spinasterone belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Spinasterone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Spinasterone can be found in tea, which makes spinasterone a potential biomarker for the consumption of this food product. C29H46O 410.6749 410.354866094 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one [H]\C(C(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)=C(\[H])C(CC)C(C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+ DZUAZCZFSVNHEF-CMDGGOBGSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic homopolycyclic compounds 3-oxo delta-7-steroids Cyclic ketones Delta-7-steroids Hydrocarbon derivatives Organic oxides Triterpenoids 3-oxo-delta-7-steroid 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Delta-7-steroid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Stigmastane-skeleton Triterpenoid logp 7.46 ALOGPS logs -7.12 ALOGPS solubility 3.10e-05 g/l ALOGPS logp 7.69 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one ChemAxon average_mass 410.6749 ChemAxon mono_mass 410.354866094 ChemAxon smiles [H]\C(C(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)=C(\[H])C(CC)C(C)C ChemAxon formula C29H46O ChemAxon inchi InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+ ChemAxon inchikey DZUAZCZFSVNHEF-CMDGGOBGSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 129.85 ChemAxon polarizability 51.59 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 91369 Specdb::MsMs 45603 Specdb::MsMs 45604 Specdb::MsMs 45605 Specdb::MsMs 144291 Specdb::MsMs 144292 Specdb::MsMs 144293 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442