1.0 2010-04-08 22:05:57 UTC 2019-11-26 02:59:36 UTC FDB003794 5-Stigmastene-3beta,7alpha-diol 5-stigmastene-3beta,7alpha-diol 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. 5-stigmastene-3beta,7alpha-diol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5-stigmastene-3beta,7alpha-diol can be found in pineapple, which makes 5-stigmastene-3beta,7alpha-diol a potential biomarker for the consumption of this food product. C29H50O2 430.7061 430.381080844 (2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol (2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol CC[C@H](CC[C@@H](C)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23?,24?,25?,26-,27?,28+,29-/m1/s1 SXJVFYZNUGGHRG-DABQDANMSA-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-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids 7-hydroxysteroids C24-propyl sterols and derivatives Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Secondary alcohols Triterpenoids 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid logp 5.96 ALOGPS logs -6.39 ALOGPS solubility 1.74e-04 g/l ALOGPS logp 6.69 ChemAxon pka_strongest_acidic 18.2 ChemAxon pka_strongest_basic -0.83 ChemAxon iupac (2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol ChemAxon average_mass 430.7061 ChemAxon mono_mass 430.381080844 ChemAxon smiles CC[C@H](CC[C@@H](C)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C ChemAxon formula C29H50O2 ChemAxon inchi InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23?,24?,25?,26-,27?,28+,29-/m1/s1 ChemAxon inchikey SXJVFYZNUGGHRG-DABQDANMSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 131.2 ChemAxon polarizability 54.49 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73371 Specdb::MsMs 73372 Specdb::MsMs 73373 Specdb::MsMs 132546 Specdb::MsMs 132547 Specdb::MsMs 132548 Specdb::MsMs 3599459 Specdb::MsMs 3599460 Specdb::MsMs 3599461 Specdb::MsMs 3599462 Specdb::MsMs 3599463 Specdb::MsMs 3599464 Pineapple Type 1 specific Ananas comosus 4615