1.0 2011-09-21 00:20:57 UTC 2015-07-21 06:57:24 UTC FDB022877 Trihydroxycoprostanoic acid Trihydroxycoprostanoic acid is excreted in the urine of patients with Zellweger syndrome (PMID 7347441 ) The oxidation trihydroxycoprostanic acid is deficient in liver homogenates from patients with peroxisomal diseases (PMID 2576087 ) [HMDB] (3a,5b,7a,12a)-3,7,12-trihydroxy-Cholestane-5-carboxylate (3a,5b,7a,12a)-3,7,12-trihydroxy-Cholestane-5-carboxylic acid (3a,5b,7a,12a)-3,7,12-Trihydroxycholestane-5-carboxylate (3a,5b,7a,12a)-3,7,12-Trihydroxycholestane-5-carboxylic acid (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-5-carboxylate (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-5-carboxylic acid (3α,5β,7α,12α)-3,7,12-trihydroxycholestane-5-carboxylate (3α,5β,7α,12α)-3,7,12-trihydroxycholestane-5-carboxylic acid 3,7,12-trihydroxycoprostanate 3,7,12-trihydroxycoprostanic acid 3alpha,7alpha,12alpha-Trihydroxycoprostanate 3alpha,7alpha,12alpha-Trihydroxycoprostanic acid 3α,7α,12α-trihydroxycoprostanate 3α,7α,12α-trihydroxycoprostanic acid 5-Thca Trihydroxycoprostanoate Trihydroxycoprostanoic acid Tryhydroxycoprostanate Tryhydroxycoprostanic acid C28H48O5 464.6777 464.350174646 (1S,2R,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-7-carboxylic acid (1S,2R,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-7-carboxylic acid 863-39-8 [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2(C[C@H](O)CC[C@]12C)C(O)=O InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1 JIFNDZCDNLFAKC-YAODFNMUSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Cholesterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Aliphatic homopolycyclic compounds 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Secondary alcohols Steroid acids 12-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cholesterol Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Steroid acid Solid logp 3.51 ALOGPS logs -4.55 ALOGPS solubility 1.30e-02 g/l ALOGPS logp 4.47 ChemAxon pka_strongest_acidic 4.35 ChemAxon pka_strongest_basic -0.4 ChemAxon iupac (1S,2R,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-7-carboxylic acid ChemAxon average_mass 464.6777 ChemAxon mono_mass 464.350174646 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2(C[C@H](O)CC[C@]12C)C(O)=O ChemAxon formula C28H48O5 ChemAxon inchi InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1 ChemAxon inchikey JIFNDZCDNLFAKC-YAODFNMUSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 129.07 ChemAxon polarizability 55.37 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25167 Specdb::CMs 38293 Specdb::CMs 166384 Specdb::MsMs 321793 Specdb::MsMs 321794 Specdb::MsMs 321795 Specdb::MsMs 369508 Specdb::MsMs 369509 Specdb::MsMs 369510 Specdb::MsMs 2708519 Specdb::MsMs 2708520 Specdb::MsMs 2708521 Specdb::MsMs 2999926 Specdb::MsMs 2999927 Specdb::MsMs 2999928 HMDB02163 #<Reference:0x000055ce3172cc48> #<Reference:0x000055ce3172ca90> #<Reference:0x000055ce3172c8b0> 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