CHEBI:81298 - β-muricholic acid

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ChEBI Name β-muricholic acid
ChEBI ID CHEBI:81298
ChEBI ASCII Name beta-muricholic acid
Definition A member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 both have β configuration.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C24H40O5
Net Charge 0
Average Mass 408.572
Monoisotopic Mass 408.28757
InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
InChIKey DKPMWHFRUGMUKF-CRKPLTDNSA-N
SMILES C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing β-muricholic acid (CHEBI:81298) is a 6β-hydroxy steroid (CHEBI:36851)
β-muricholic acid (CHEBI:81298) is a 7β-hydroxy steroid (CHEBI:35349)
β-muricholic acid (CHEBI:81298) is a muricholic acids (CHEBI:134216)
β-muricholic acid (CHEBI:81298) is conjugate acid of β-muricholate (CHEBI:134119)
Incoming β-muricholoyl-CoA (CHEBI:138378) has functional parent β-muricholic acid (CHEBI:81298)
tauro-β-muricholic acid (CHEBI:133057) has functional parent β-muricholic acid (CHEBI:81298)
β-muricholate (CHEBI:134119) is conjugate base of β-muricholic acid (CHEBI:81298)
IUPAC Name
3α,6β,7β-trihydroxy-5β-cholan-24-oic acid
Synonyms Sources
(3α,5β,6β,7β)-3,6,7-trihydroxycholan-24-oic acid IUPAC
3,6,7-trihydroxy-5β-cholan-24-oic acid KEGG COMPOUND
5β-cholanic acid-3α,6β,7β-triol KEGG COMPOUND
β-MCA ChEBI
Manual Xrefs Databases
C17726 KEGG COMPOUND
CPD-16583 MetaCyc
LMST04010067 LIPID MAPS
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Registry Numbers Types Sources
2393-59-1 CAS Registry Number KEGG COMPOUND
2393-59-1 CAS Registry Number ChemIDplus
3221234 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
04 September 2017