1.0 2016-09-30 22:55:13 UTC 2020-04-22 15:10:58 UTC BMDB0002421 BMDB02421 7-Sulfocholic acid 7-Sulfocholate 7-Sulphocholate 7-Sulphocholic acid 3,12-Dihydroxy-7-(sulfooxy)-cholan-24-Oate 3,12-Dihydroxy-7-(sulfooxy)-cholan-24-Oic acid Cholic acid 7-sulfate Cholic acid 7-sulphate C24H40O8S 488.635 488.244388946 (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid cholic acid 7-sulfate 60320-05-0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 RRVLNNMINXAIKC-OELDTZBJSA-N belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 3-alpha-hydroxysteroids Alkyl sulfates Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Sulfated steroids Sulfuric acid monoesters 12-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alkyl sulfate Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dihydroxy bile acid, alcohol, or derivatives Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Secondary alcohol Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Aliphatic homopolycyclic compounds C24 bile acids, alcohols, and derivatives Solid logp -0.10 ALOGPS logs -3.70 ALOGPS logp 1.25 ChemAxon pka_strongest_acidic -1 ChemAxon pka_strongest_basic -0.29 ChemAxon iupac (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 488.635 ChemAxon mono_mass 488.244388946 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O ChemAxon formula C24H40O8S ChemAxon inchi InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 ChemAxon inchikey RRVLNNMINXAIKC-OELDTZBJSA-N ChemAxon polar_surface_area 141.36 ChemAxon refractivity 120.78 ChemAxon polarizability 52.3 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -2 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::CMs 21375 Specdb::CMs 38415 Specdb::CMs 131547 Specdb::CMs 139281 Specdb::MsMs 313543 Specdb::MsMs 313544 Specdb::MsMs 313545 Specdb::MsMs 359053 Specdb::MsMs 359054 Specdb::MsMs 359055 Specdb::MsMs 2231766 Specdb::MsMs 2232444 Specdb::MsMs 2234163 Specdb::MsMs 2819370 Specdb::MsMs 2819371 Specdb::MsMs 2819372 Specdb::MsMs 2889061 Specdb::MsMs 2889062 Specdb::MsMs 2889063 Specdb::NmrOneD 149300 Specdb::NmrOneD 149301 Specdb::NmrOneD 149302 Specdb::NmrOneD 149303 Specdb::NmrOneD 149304 Specdb::NmrOneD 149305 Specdb::NmrOneD 149306 Specdb::NmrOneD 149307 Specdb::NmrOneD 149308 Specdb::NmrOneD 149309 Specdb::NmrOneD 149310 Specdb::NmrOneD 149311 Specdb::NmrOneD 149312 Specdb::NmrOneD 149313 Specdb::NmrOneD 149314 Specdb::NmrOneD 149315 Specdb::NmrOneD 149316 Specdb::NmrOneD 149317 Specdb::NmrOneD 149318 Specdb::NmrOneD 149319 FDB022999 404001 459070 6673