1.0 2010-04-08 22:06:01 UTC 2019-11-26 02:59:42 UTC FDB003950 Indosterol Indosterol 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. Indosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Indosterol can be found in wild celery, which makes indosterol a potential biomarker for the consumption of this food product. C29H48O 412.6908 412.370516158 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol CCC(\C=C\C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3=CCC12C)C(C)C InChI=1S/C29H48O/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/h8-9,15,19-26,30H,7,10-14,16-18H2,1-6H3/b9-8+ OJFVQALEVDJRGR-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-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Triterpenoids 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid logp 7.48 ALOGPS logs -7.11 ALOGPS solubility 3.24e-05 g/l ALOGPS logp 7.48 ChemAxon pka_strongest_acidic 18.36 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol ChemAxon average_mass 412.6908 ChemAxon mono_mass 412.370516158 ChemAxon smiles CCC(\C=C\C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3=CCC12C)C(C)C ChemAxon formula C29H48O ChemAxon inchi InChI=1S/C29H48O/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/h8-9,15,19-26,30H,7,10-14,16-18H2,1-6H3/b9-8+ ChemAxon inchikey OJFVQALEVDJRGR-CMDGGOBGSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 130.88 ChemAxon polarizability 52.68 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 70794 Specdb::MsMs 70795 Specdb::MsMs 70796 Specdb::MsMs 129351 Specdb::MsMs 129352 Specdb::MsMs 129353 Specdb::MsMs 3599663 Specdb::MsMs 3599664 Specdb::MsMs 3599665 Specdb::MsMs 3599666 Specdb::MsMs 3599667 Specdb::MsMs 3599668 Wild celery Type 1 specific Apium graveolens 4045