1.0 2010-04-08 22:04:57 UTC 2019-11-26 02:56:27 UTC FDB001417 2-Deoxy-25-Methyldolichosterone 2-deoxy-25-methyldolichosterone belongs to trihydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. 2-deoxy-25-methyldolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-deoxy-25-methyldolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 2-deoxy-25-methyldolichosterone a potential biomarker for the consumption of these food products. C29H48O4 460.689 460.355260024 (1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one (1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one 121044-89-1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1 VWEHHIHNZFXYIU-DFEYTUJKSA-N belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Trihydroxy 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 6-oxosteroids Cyclic alcohols and derivatives Ecdysteroids Ergosterols and derivatives Hydrocarbon derivatives Ketones Organic oxides Secondary alcohols 22-hydroxysteroid 23-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 6-oxosteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Ecdysteroid Ergostane-skeleton Ergosterol-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Trihydroxy bile acid, alcohol, or derivatives logp 3.95 ALOGPS logs -4.82 ALOGPS solubility 6.96e-03 g/l ALOGPS logp 4.61 ChemAxon pka_strongest_acidic 13.43 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one ChemAxon average_mass 460.689 ChemAxon mono_mass 460.355260024 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C ChemAxon formula C29H48O4 ChemAxon inchi InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1 ChemAxon inchikey VWEHHIHNZFXYIU-DFEYTUJKSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 132.04 ChemAxon polarizability 55.05 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 96372 Specdb::MsMs 96373 Specdb::MsMs 96374 Specdb::MsMs 160836 Specdb::MsMs 160837 Specdb::MsMs 160838 Specdb::MsMs 3597286 Specdb::MsMs 3597287 Specdb::MsMs 3597288 Specdb::MsMs 3597289 Specdb::MsMs 3597290 Specdb::MsMs 3597291 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