| Description |
Lithocholic acid-2,2,4,4-[d4] 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-2,2,4,4-d4 acid; Lithocholic acid-2,2,4,4-d4; CTK8G0614; DTXSID60584371; AKOS030242863; (3alpha,5beta)-3-Hydroxy(2,2,4,4-~2~H4)cholan-24-oic acid; LITHOCHOLIC-2,2,4,4-D4 ACID; Lithocholic acid-2,2,4,4-d4; Lithocholic Acid-d4 |
| IUPAC Name |
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Related CAS |
434-13-9 (unlabelled)
|
| Isomeric SMILES |
[2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@@H]2C([C@@H]1O)([2H])[2H])CC[C@@H]4[C@H](C)CCC(=O)O)C)C)[2H] |
| 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/i10D2,14D2 |
| InChI Key |
SMEROWZSTRWXGI-POXZWENPSA-N |
| Purity |
≥ 98% (CP); ≥ 98% atom D |
| Solubility |
Soluble in methanol (≥100 μg/mL) |
| Application |
A labelled cholic acid derivative as TGR5 modulator. Found in ox bile, human bile, rabbit bile, and in ox and pig gallstones. |
| Shelf Life |
1 Year |
| Storage |
-20°C |
![Lithocholic acid-2,2,4,4-[d4]](https://resource.bocsci.com/structure/83701-16-0.gif)
