obeticholic acidImported
A dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis.
Defined bychebi
Also appears inslm
Exact Synonyms
6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid
Related Synonyms
(3alpha,5beta,6alpha,7alpha)-6-ethyl-3,7-dihydroxycholan-24-oic acid
6-ECDCA
6-Ethyl-CDCA
6-Ethylchenodeoxycholic acid
6alpha-Ethyl-chenodeoxycholic acid
6alpha-ethylchenodeoxycholic acid
INT 747
INT-747
INT747
obeticholic acid
Ocaliva
class Information
charge
0
formula
C26H44O4
has_alternative_id
has_dbxref
- CAS:459789-99-2
- Drug_Central:5155
- KEGG:C15636
- KEGG:D09360
- PDBeChem:CHC
- PMID:22406511
- PMID:23593273
- PMID:24382005
- PMID:24623154
- PMID:25329562
- PMID:25421586
- PMID:25468160
- PMID:25500425
- PMID:25592258
- PMID:25726736
- PMID:25753820
- PMID:25864227
- PMID:26136168
- PMID:26169861
- PMID:26169862
- PMID:26169860
- PMID:26549695
- PMID:26723896
- PMID:26811456
- PMID:26812075
- PMID:27109453
- PMID:27406083
- PMID:27425465
- PMID:27468093
- PMID:27475255
- Reaxys:9238543
- Wikipedia:Obeticholic_acid
has_obo_namespace
chebi_ontology
has_RxCUI
1798288
inchi
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
inchikey
ZXERDUOLZKYMJM-ZWECCWDJSA-N
in_subset
mass
420.626
monoisotopicmass
420.32396
smiles
C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])CC)O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C