1.0 2011-09-21 00:20:37 UTC 2015-07-21 06:57:24 UTC FDB022855 27-Nor-5beta-cholestane-3alpha,7alpha,12alpha,24,25-pentol 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol is a bile alchohol present in urine of healthy humans [HMDB] 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 27-nor-pentol C26H46O5 438.6404 438.334524582 (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxyheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxyheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol 78648-95-0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)O InChI=1S/C26H46O5/c1-14(5-8-21(29)15(2)27)18-6-7-19-24-20(13-23(31)26(18,19)4)25(3)10-9-17(28)11-16(25)12-22(24)30/h14-24,27-31H,5-13H2,1-4H3/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,25+,26-/m1/s1 UBCPEZWGUOSYHO-JAPSQKQGSA-N belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Pentahydroxy bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Cholesterols and derivatives Cyclic alcohols and derivatives Fatty alcohols Hydrocarbon derivatives Polyols Secondary alcohols 12-hydroxysteroid 24-hydroxysteroid 25-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholestane-skeleton Cholesterol-skeleton Cyclic alcohol Fatty acyl Fatty alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Pentahydroxy bile acid, alcohol, or derivatives Polyol Secondary alcohol Cholesterol and derivatives Solid logp 2.18 ALOGPS logs -3.70 ALOGPS solubility 8.69e-02 g/l ALOGPS logp 2.15 ChemAxon pka_strongest_acidic 14.04 ChemAxon pka_strongest_basic -0.16 ChemAxon iupac (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxyheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol ChemAxon average_mass 438.6404 ChemAxon mono_mass 438.334524582 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)O ChemAxon formula C26H46O5 ChemAxon inchi InChI=1S/C26H46O5/c1-14(5-8-21(29)15(2)27)18-6-7-19-24-20(13-23(31)26(18,19)4)25(3)10-9-17(28)11-16(25)12-22(24)30/h14-24,27-31H,5-13H2,1-4H3/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,25+,26-/m1/s1 ChemAxon inchikey UBCPEZWGUOSYHO-JAPSQKQGSA-N ChemAxon polar_surface_area 101.15 ChemAxon refractivity 121.43 ChemAxon polarizability 51.95 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17466 Specdb::CMs 38282 Specdb::CMs 137896 Specdb::CMs 145630 Specdb::MsMs 304609 Specdb::MsMs 304610 Specdb::MsMs 304611 Specdb::MsMs 347869 Specdb::MsMs 347870 Specdb::MsMs 347871 Specdb::MsMs 2420274 Specdb::MsMs 2420275 Specdb::MsMs 2420276 Specdb::MsMs 2545447 Specdb::MsMs 2545448 Specdb::MsMs 2545449 HMDB02126 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823