1.0 2010-04-08 22:04:57 UTC 2019-11-26 02:56:27 UTC FDB001416 2-Deoxy-28-homocastasterone 2-deoxy-28-homocastasterone 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. 2-deoxy-28-homocastasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-deoxy-28-homocastasterone can be found in common bean, green bean, and yellow wax bean, which makes 2-deoxy-28-homocastasterone a potential biomarker for the consumption of these food products. C29H50O4 462.7049 462.370910088 (2R,5R,7S,15S)-14-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one (2R,5R,7S,15S)-14-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one [H][C@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18+,19-,20?,21?,22?,23?,24+,26+,27+,28+,29+/m0/s1 DYENWMUXSKPFLC-DFLWBBLWSA-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-alpha-hydroxysteroids 6-oxosteroids C24-propyl sterols and derivatives Cyclic alcohols and derivatives Ecdysteroids Hydrocarbon derivatives Ketones Organic oxides Secondary alcohols Trihydroxy bile acids, alcohols and derivatives Triterpenoids 22-hydroxysteroid 23-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 6-oxosteroid Alcohol Aliphatic homopolycyclic compound Bile acid, alcohol, or derivatives C24-propyl-sterol-skeleton Carbonyl group Cyclic alcohol Ecdysteroid Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Stigmastane-skeleton Trihydroxy bile acid, alcohol, or derivatives Triterpenoid logp 4.14 ALOGPS logs -4.64 ALOGPS solubility 1.05e-02 g/l ALOGPS logp 5.02 ChemAxon pka_strongest_acidic 13.64 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (2R,5R,7S,15S)-14-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one ChemAxon average_mass 462.7049 ChemAxon mono_mass 462.370910088 ChemAxon smiles [H][C@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C ChemAxon formula C29H50O4 ChemAxon inchi InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18+,19-,20?,21?,22?,23?,24+,26+,27+,28+,29+/m0/s1 ChemAxon inchikey DYENWMUXSKPFLC-DFLWBBLWSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 132.46 ChemAxon polarizability 55.76 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 99924 Specdb::MsMs 99925 Specdb::MsMs 99926 Specdb::MsMs 165147 Specdb::MsMs 165148 Specdb::MsMs 165149 Specdb::MsMs 3597280 Specdb::MsMs 3597281 Specdb::MsMs 3597282 Specdb::MsMs 3597283 Specdb::MsMs 3597284 Specdb::MsMs 3597285 Common bean Type 1 specific Phaseolus vulgaris 3885 Green bean Type 1 specific Phaseolus vulgaris 3885 Yellow wax bean Type 1 specific Phaseolus vulgaris 3885