Sodium taurocholate

C26H44NNaO7SCAS 145-42-6537.69 g/mol

Open in Covalent MOL file
ONHSO−OOOHOHHONa+
AlcoholSulfonic acid

Properties

Molecular formula
C26H44NNaO7S
Molar mass
537.69 g/mol
Exact mass
537.2736 Da
Density
1.177 g/mL (at 22.5 °C)
Melting point
225–235 °C
logP
2.83Crippen estimate
Polar surface area
147.7 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
7
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
145-42-6
SMILES
C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

7 names
  • 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
  • Taurocholic acid sodium salt
  • Taurocholate sodium
  • Monosodium taurocholate

Work with Sodium taurocholate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium taurocholate monohydrate345909-26-4Hydrate Taurocholic acid81-24-3Free acid

Similar compounds

Tauroglycocholic acid, sodium salt11006-55-695 % similar Sodium glycotaurocholate41945-48-695 % similar Tauroursodeoxycholic acid sodium salt35807-85-383 % similar Chenyl taurine sodium6009-98-983 % similar Sodium taurodeoxycholate1180-95-680 % similar Sodium taurodeoxycholate hydrate207737-97-177 % similar Sodium glycocholate863-57-074 % similar Sodium cholate361-09-168 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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