1.0 2010-04-08 22:04:57 UTC 2019-11-26 02:56:27 UTC FDB001421 6-Deoxo-25-methyldolichosterone 6-deoxo-25-methyldolichosterone belongs to tetrahydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 6-deoxo-25-methyldolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-deoxo-25-methyldolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 6-deoxo-25-methyldolichosterone a potential biomarker for the consumption of these food products. C29H50O4 462.7049 462.370910088 (2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol (2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol [H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@@H](O)C2 InChI=1S/C29H50O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16,18-26,30-33H,2,8-15H2,1,3-7H3/t16-,18-,19?,20?,21?,22?,23-,24+,25+,26+,28+,29-/m0/s1 LCHQVKGTAJHVHI-DPRYMOCKSA-N belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Tetrahydroxy bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 3-alpha-hydroxysteroids Cyclic alcohols and derivatives Ergosterols and derivatives Hydrocarbon derivatives Secondary alcohols 2-hydroxysteroid 22-hydroxysteroid 23-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Ergostane-skeleton Ergosterol-skeleton Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Tetrahydroxy bile acid, alcohol, or derivatives logp 4.00 ALOGPS logs -4.48 ALOGPS solubility 1.54e-02 g/l ALOGPS logp 4.46 ChemAxon pka_strongest_acidic 13.3 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac (2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol ChemAxon average_mass 462.7049 ChemAxon mono_mass 462.370910088 ChemAxon smiles [H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@@H](O)C2 ChemAxon formula C29H50O4 ChemAxon inchi InChI=1S/C29H50O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16,18-26,30-33H,2,8-15H2,1,3-7H3/t16-,18-,19?,20?,21?,22?,23-,24+,25+,26+,28+,29-/m0/s1 ChemAxon inchikey LCHQVKGTAJHVHI-DPRYMOCKSA-N ChemAxon polar_surface_area 80.92 ChemAxon refractivity 132.73 ChemAxon polarizability 55.59 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91209 Specdb::MsMs 91210 Specdb::MsMs 91211 Specdb::MsMs 154551 Specdb::MsMs 154552 Specdb::MsMs 154553 Specdb::MsMs 3597310 Specdb::MsMs 3597311 Specdb::MsMs 3597312 Specdb::MsMs 3598271 Specdb::MsMs 3598272 Specdb::MsMs 3598273 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