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Chemical structure of Tauro-β-muricholic Acid (sodium salt)

GC45000

Tauro-β-muricholic Acid (sodium salt)

Also known as sodium 2-[[(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate

Tauro-β-muricholic Acid sodium (T-βMCA sodium), a endogenous metabolite, is a competitive and reversible farnesoid X receptor (FXR) antagonist, with an IC50 of 40 μM

ChemicalCAS145022-92-0MW537.7FormulaC26H44NO7S • Na
CAS number
145022-92-0
Molecular weight
537.7
Formula
C26H44NO7S • Na
Solubility
1mg/ml in ethanol, 10mg/ml in DMSO & DMF
InChIKey
NYXROOLWUZIWRB-GPHZYVDLSA-M
Catalogue number
GC45000
Brand
GLPBIO
Computed properties PubChem CID 132285209 · TPSA 155 Ų · H-bond donors 4 · H-bond acceptors 7
TPSA
155 Ų
H-bond donors
4
H-bond acceptors
7
Rotatable bonds
7
Heavy atoms
36

SMILES C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]

Computed descriptors from PubChem (CID 132285209), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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