Substance
  • Substance Name: sodium deoxycholate
  • Formula: C24H39NaO4
  • Molecular Weight: 414.6 g/mol
  • Identifiers:
    • inchi: InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
    • inchikey: FHHPUSMSKHSNKW-SMOYURAASA-M
    • csmiles: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
    • ismiles: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
    • pubchemId: 91448
    • iupacname: sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
    • casrn: 302-95-4
    • wikidataId: Q25474151
    • chemspiderId: 82577
    • dsstoxcmpId: DTXCID3013389
    • chemblId: CHEMBL1365278
    • ecnumber: 206-132-7
sodium deoxycholate
Systems and Datasets