1.0 2010-04-08 22:04:57 UTC 2019-11-26 02:56:27 UTC FDB001418 3-epi-2-Deoxy-25-methyldolichosterone 3-epi-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. 3-epi-2-deoxy-25-methyldolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-epi-2-deoxy-25-methyldolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 3-epi-2-deoxy-25-methyldolichosterone a potential biomarker for the consumption of these food products. C29H48O4 460.689 460.355260024 (2R,5S,7S,15S)-14-[(2S,3R,4S)-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 (2R,5S,7S,15S)-14-[(2S,3R,4S)-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 121071-47-4 [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(=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-NAJHMEIQSA-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-beta-hydroxysteroids 6-oxosteroids Cyclic alcohols and derivatives Ecdysteroids Ergosterols and derivatives Hydrocarbon derivatives Ketones Organic oxides Secondary alcohols 22-hydroxysteroid 23-hydroxysteroid 3-beta-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 (2R,5S,7S,15S)-14-[(2S,3R,4S)-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@]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(=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-NAJHMEIQSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 132.04 ChemAxon polarizability 55.07 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 70653 Specdb::MsMs 70654 Specdb::MsMs 70655 Specdb::MsMs 129186 Specdb::MsMs 129187 Specdb::MsMs 129188 Specdb::MsMs 3597292 Specdb::MsMs 3597293 Specdb::MsMs 3597294 Specdb::MsMs 3597295 Specdb::MsMs 3597296 Specdb::MsMs 3597297 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