OntologieschebiclassesCHEBI:43602   
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obeticholic acid
http://purl.obolibrary.org/obo/CHEBI_43602

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.

Also appears inslmdron
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_obo_namespace

chebi_ontology

inchikey

ZXERDUOLZKYMJM-ZWECCWDJSA-N

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

in_subset

3_STAR

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

class Relations