1.0 2011-09-21 00:09:27 UTC 2015-07-21 06:57:01 UTC FDB022168 Deoxycholic acid disulfate Deoxycholic acid disulfate is a substrate for Proteinase activated receptor 2, Heterogeneous nuclear ribonucleoprotein H, Small inducible cytokine A24 and Hemoglobin alpha chain. [HMDB] Deoxycholate disulfate Deoxycholate disulphate Deoxycholic acid disulfate Deoxycholic acid disulfic acid Deoxycholic acid disulfuric acid Deoxycholic acid disulphate Deoxycholic acid disulphuric acid C24H40O10S2 552.698 552.20628888 (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 67030-51-7 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@H](C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O InChI=1S/C24H40O10S2/c1-14(4-9-22(25)26)18-7-8-19-17-6-5-15-12-16(33-35(27,28)29)10-11-23(15,2)20(17)13-21(24(18,19)3)34-36(30,31)32/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 BYHNMIVTBIJJFZ-LLQZFEROSA-N belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. Bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds Alkyl sulfates Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfated steroids Sulfuric acid monoesters Aliphatic homopolycyclic compound Alkyl sulfate Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Sulfates Solid logp -0.74 ALOGPS logs -4.66 ALOGPS solubility 1.22e-02 g/l ALOGPS logp 3.9 ChemAxon pka_strongest_acidic -1.7 ChemAxon iupac (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 552.698 ChemAxon mono_mass 552.20628888 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@H](C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O ChemAxon formula C24H40O10S2 ChemAxon inchi InChI=1S/C24H40O10S2/c1-14(4-9-22(25)26)18-7-8-19-17-6-5-15-12-16(33-35(27,28)29)10-11-23(15,2)20(17)13-21(24(18,19)3)34-36(30,31)32/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 ChemAxon inchikey BYHNMIVTBIJJFZ-LLQZFEROSA-N ChemAxon polar_surface_area 164.5 ChemAxon refractivity 129.18 ChemAxon polarizability 57.33 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 309430 Specdb::MsMs 309431 Specdb::MsMs 309432 Specdb::MsMs 353854 Specdb::MsMs 353855 Specdb::MsMs 353856 Specdb::MsMs 2382527 Specdb::MsMs 2382528 Specdb::MsMs 2382529 Specdb::MsMs 2580231 Specdb::MsMs 2580232 Specdb::MsMs 2580233 Specdb::CMs 19526 Specdb::CMs 37677 Specdb::CMs 281791 Specdb::CMs 337417 Specdb::CMs 337418 Specdb::CMs 337419 Specdb::CMs 337420 Specdb::CMs 337421 HMDB00659 #<Reference:0x000055ce31abfc98> 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