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CHEBI:81298 - β-muricholic acid

Default Structure
ChEBI IDCHEBI:81298
ChEBI Nameβ-muricholic acid
Stars
ASCII Namebeta-muricholic acid
DefinitionA member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 both have β configuration.
Last Modified4 September 2017
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])[C@H](O)[C@H](O)[C@@]21[H]
InChIInChI=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
InChIKeyDKPMWHFRUGMUKF-CRKPLTDNSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
tauro-β-muricholic acid (CHEBI:133057) has functional parent β-muricholic acid (CHEBI:81298)
β-muricholoyl-CoA (CHEBI:138378) 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  Source
3,6,7-trihydroxy-5β-cholan-24-oic acidKEGG COMPOUND
(3α,5β,6β,7β)-3,6,7-trihydroxycholan-24-oic acidIUPAC
5β-cholanic acid-3α,6β,7β-triolKEGG COMPOUND
β-MCAChEBI
Manual XrefsDatabases
C17726KEGG COMPOUND
CPD-16583MetaCyc
LMST04010067LIPID MAPS
Registry NumbersSources
Reaxys:3221234Reaxys
CAS:2393-59-1KEGG COMPOUND
CAS:2393-59-1ChemIDplus
Citations