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Lithocholic acid-11,12-[d2]

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General Information
Catalog: BLP-000715
CAS: 60051-93-6
Molecular Formula: C24H38D2O3
Molecular Weight: 378.58

Chemical Structure

Description	Lithocholic acid-11,12-[d2] is the labelled analogue of Lithocholic acid. Lithocholic acid is a toxic secondary bile acid, causes intrahepatic cholestasis, has tumor-promoting activity, its toxic effect can be protected after it activates the vitamin D receptor, PXR and FXR.
Synonyms	Lithocholic acid-11,12-d2
IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-11,12-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CAS	434-13-9 (unlabelled)
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
InChI	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/i11D,13D/t11?,13?,15-,16-,17-,18+,19-,20+,21+,23+,24-
InChI Key	SMEROWZSTRWXGI-YBRLEOEUSA-N
Melting Point	184-186 °C
Purity	97% atom D