1.0 2016-09-30 22:52:24 UTC 2020-04-22 15:10:07 UTC BMDB0002195 BMDB02195 Varanic acid Varanate 3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-Oate 3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-Oic acid 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoate 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoic acid 3alpha,7alpha,12alpha, 24-Tetrahydroxy-5beta-cholest-26-Oate 3alpha,7alpha,12alpha, 24-Tetrahydroxy-5beta-cholest-26-Oic acid Baranate Baranic acid (2R,3R,6R)-2,3-Dihydroxy-6-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoate C26H44O5 436.6246 436.318874518 (2R,3R,6R)-2,3-dihydroxy-6-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid varanic acid 1061-64-9 [H][C@@]12CC[C@H]([C@H](C)CC[C@@H](O)[C@@H](O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C26H44O5/c1-15(4-9-22(28)23(29)24(30)31)19-7-8-20-18-6-5-16-14-17(27)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-23,27-29H,4-14H2,1-3H3,(H,30,31)/t15-,16-,17-,18+,19-,20+,21+,22-,23-,25+,26-/m1/s1 NRDKNLGDNLHWHG-IYELHLJQSA-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. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 3-alpha-hydroxysteroids Alpha hydroxy acids and derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cholesterols and derivatives Cyclic alcohols and derivatives Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Medium-chain hydroxy acids and derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Secondary alcohols Steroid acids 24-hydroxysteroid 25-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alpha-hydroxy acid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cholestane-skeleton Cholesterol-skeleton Cyclic alcohol Fatty acid Fatty acyl Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Hydroxysteroid Medium-chain fatty acid Medium-chain hydroxy acid Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid acid Trihydroxy bile acid, alcohol, or derivatives Aliphatic homopolycyclic compounds Solid logp 3.41 ALOGPS logs -4.73 ALOGPS logp 3.97 ChemAxon pka_strongest_acidic 4.05 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2R,3R,6R)-2,3-dihydroxy-6-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid ChemAxon average_mass 436.6246 ChemAxon mono_mass 436.318874518 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CC[C@@H](O)[C@@H](O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C ChemAxon formula C26H44O5 ChemAxon inchi InChI=1S/C26H44O5/c1-15(4-9-22(28)23(29)24(30)31)19-7-8-20-18-6-5-16-14-17(27)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-23,27-29H,4-14H2,1-3H3,(H,30,31)/t15-,16-,17-,18+,19-,20+,21+,22-,23-,25+,26-/m1/s1 ChemAxon inchikey NRDKNLGDNLHWHG-IYELHLJQSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 119.74 ChemAxon polarizability 51.21 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 306574 Specdb::MsMs 306575 Specdb::MsMs 306576 Specdb::MsMs 350263 Specdb::MsMs 350264 Specdb::MsMs 350265 Specdb::MsMs 2335945 Specdb::MsMs 2335946 Specdb::MsMs 2335947 Specdb::MsMs 2629373 Specdb::MsMs 2629374 Specdb::MsMs 2629375 Specdb::CMs 18298 Specdb::CMs 38307 Specdb::CMs 135177 Specdb::CMs 142911 17216172 FDB022897 22833587 6538 Synthesis of diastereomers of 3 alpha,7 alpha,12 alpha, 24-tetrahydroxy- and 3 alpha,7 alpha,24-trihydroxy-5 beta-cholestan- 26-oic acids and their structures. Kurosawa T, Sato M, Nakano H, Tohma M. Steroids. 1996 Jul;61(7):421-8.