Name: Tauro-β-muricholic Acid Sodium Salt-[d4]
Brand: BOC Sciences
Rating: 5 (1 reviews)

General Information

Catalog: BLP-004549

Molecular Formula: C26H40D4NNaO7S

Molecular Weight: 541.71

Chemical Structure

Description	Tauro-β-muricholic Acid Sodium Salt-[d4] is an isotope form of Tauro-β-muricholic Acid Sodium Salt. Tauro-β-muricholic acid is a competitive and reversible antagonist of the farnesoid X receptor (FXR) with IC50 value of 40 µM.
Synonyms	2-[[(3α,5β,6β,7β)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic Acid-d4 Sodium Salt; N-(3α,6β,7β-Trihydroxy-5β-cholan-24-oyl)-taurine-d4 Sodium Salt
IUPAC Name	sodium;1,1,2,2-tetradeuterio-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
Related CAS	145022-92-0 (unlabelled) 25696-60-0 (unlabelled free acid)
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C.[Na+]
InChI	InChI=1S/C26H45NO7S.Na/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31;/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34);/q;+1/p-1/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-;/m1./s1/i12D2,13D2;
InChI Key	NYXROOLWUZIWRB-HDUQSIIOSA-M
Melting Point	>175°C (dec.)
Purity	>98%
Appearance	White to Off-white Solid
Storage	Store at -20°C