CAS Registry Number®
145-42-6
CAS Name
Sodium taurocholate
Molecular Formula
C26H45NO7S.Na
Compound Properties
-
Melting Point (1)
225-235 °C
-
Density (2)
1.177 g/cm³ @ Temp: 22.5 °C
Source(s)
- (1) Norman, Arne; Arkiv foer Kemi, (1955), 8, 331-42, CAplus
- (2) Linderstrom-Lang, K.; Comptes Rendus des Travaux du Laboratoire Carlsberg, Serie Chimique, (1942), 24, 105-38, CAplus
Other Names and Identifiers
InChI
InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
InChIKey
InChIKey=LHLYEKPSOJJBMK-IZYKLYLVSA-N
SMILES
O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(NCCS(=O)(=O)O)=O)C)(CC3)[H])[C@@H](O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H].[Na]
Canonical SMILES
[Na].O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
Other Names for this Substance
- Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1)
- Taurine, N-choloyl-, monosodium salt
- Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt
- Taurocholic acid monosodium salt
- Sodium taurocholate
- Taurocholic acid sodium salt
- Taurocholate sodium
- Monosodium taurocholate
Deleted or Replaced CAS Registry Numbers
130860-43-4, 8002-22-0, 69258-29-3
