1.0 2016-09-30 23:00:53 UTC 2020-04-22 15:11:10 UTC BMDB0002580 BMDB02580 Taurolithocholic acid 3-sulfate (3alpha-Sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate 3alpha-Sulfatolithocholyltaurine SLCT-3-Sulfate Taurolithocholate 3-sulfate Taurolithocholate sulfate TLC-S (3a-Sulfato-5b-cholan-24-oyl)-2'-aminoethanesulfonate (3a-Sulfato-5b-cholan-24-oyl)-2'-aminoethanesulfonic acid (3a-Sulphato-5b-cholan-24-oyl)-2'-aminoethanesulphonate (3a-Sulphato-5b-cholan-24-oyl)-2'-aminoethanesulphonic acid (3alpha-Sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonic acid (3alpha-Sulphato-5beta-cholan-24-oyl)-2'-aminoethanesulphonate (3alpha-Sulphato-5beta-cholan-24-oyl)-2'-aminoethanesulphonic acid (3Α-sulfato-5β-cholan-24-oyl)-2'-aminoethanesulfonate (3Α-sulfato-5β-cholan-24-oyl)-2'-aminoethanesulfonic acid (3Α-sulphato-5β-cholan-24-oyl)-2'-aminoethanesulphonate (3Α-sulphato-5β-cholan-24-oyl)-2'-aminoethanesulphonic acid 3a-Sulfatolithocholyltaurine 3a-Sulphatolithocholyltaurine 3alpha-Sulphatolithocholyltaurine 3Α-sulfatolithocholyltaurine 3Α-sulphatolithocholyltaurine SLCT-3-Sulfuric acid SLCT-3-Sulphate SLCT-3-Sulphuric acid Taurolithocholate 3-sulphate Taurolithocholic acid 3-sulfuric acid Taurolithocholic acid 3-sulphuric acid Taurolithocholate sulphate Taurolithocholic acid sulfuric acid Taurolithocholic acid sulphuric acid Taurolithocholic acid 3-sulphate Taurolithocholic acid sulfate Taurolithocholic acid sulphate Taurolithocholic acid 3-sulfate C26H45NO8S2 563.767 563.258658801 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid 15324-65-9 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 HSNPMXROZIQAQD-GBURMNQMSA-N belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives Alkanesulfonic acids Alkyl sulfates Carbonyl compounds Hydrocarbon derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Organosulfonic acids Secondary carboxylic acid amides Sulfated steroids Sulfonyls Sulfuric acid monoesters Aliphatic homopolycyclic compound Alkanesulfonic acid Alkyl sulfate Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty amide Hydrocarbon derivative N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organic sulfuric acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Secondary carboxylic acid amide Sulfate-ester Sulfated steroid skeleton Sulfonyl Sulfuric acid ester Sulfuric acid monoester Taurinated bile acid Aliphatic homopolycyclic compounds C26 bile acids, alcohols, and derivatives Sulfates Taurine conjugates steroid sulfate sulfates Solid logp -0.12 ALOGPS logs -5.62 ALOGPS logp 1.24 ChemAxon pka_strongest_acidic -1.6 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid ChemAxon average_mass 563.767 ChemAxon mono_mass 563.258658801 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O ChemAxon formula C26H45NO8S2 ChemAxon inchi InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 ChemAxon inchikey HSNPMXROZIQAQD-GBURMNQMSA-N ChemAxon polar_surface_area 147.07 ChemAxon refractivity 139.08 ChemAxon polarizability 61.47 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 3 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 22740 Specdb::MsMs 72882 Specdb::MsMs 72883 Specdb::MsMs 72884 Specdb::MsMs 131907 Specdb::MsMs 131908 Specdb::MsMs 131909 Specdb::MsMs 438562 Specdb::MsMs 2414275 Specdb::MsMs 2414276 Specdb::MsMs 2414277 Specdb::MsMs 2551289 Specdb::MsMs 2551290 Specdb::MsMs 2551291 Specdb::NmrOneD 10422 Specdb::NmrOneD 10423 Specdb::NmrOneD 10424 Specdb::NmrOneD 10425 Specdb::NmrOneD 10426 Specdb::NmrOneD 10427 Specdb::NmrOneD 10428 Specdb::NmrOneD 10429 Specdb::NmrOneD 10430 Specdb::NmrOneD 10431 Specdb::NmrOneD 10432 Specdb::NmrOneD 10433 Specdb::NmrOneD 10434 Specdb::NmrOneD 10435 Specdb::NmrOneD 10436 Specdb::NmrOneD 10437 Specdb::NmrOneD 10438 Specdb::NmrOneD 10439 Specdb::NmrOneD 10440 Specdb::NmrOneD 10441 389078 FDB023028 440071 17864 C03642 6716 TAUROLITHOCHOLATE-SULFATE