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CHEBI:81243 - α-muricholic acid

Default Structure
ChEBI IDCHEBI:81243
ChEBI Nameα-muricholic acid
Stars
ASCII Namealpha-muricholic acid
DefinitionA member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have β- and α- configuration respectively.
Last Modified9 January 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-GDYCBZMLSA-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)
α-muricholic acid (CHEBI:81243) is a 6β-hydroxy steroid (CHEBI:36851)
α-muricholic acid (CHEBI:81243) is a 7α-hydroxy steroid (CHEBI:36843)
α-muricholic acid (CHEBI:81243) is a muricholic acids (CHEBI:134216)
α-muricholic acid (CHEBI:81243) is conjugate acid of α-muricholate (CHEBI:134116)
Incoming Relation(s)
alpha-muricholic acid-d5 (CHEBI:192788) is a α-muricholic acid (CHEBI:81243)
α-muricholate (CHEBI:134116) is conjugate base of α-muricholic acid (CHEBI:81243)
IUPAC Name 
3α,6β,7α-trihydroxy-5β-cholan-24-oic acid
Synonyms  Source
(3α,5β,6β,7α)-3,6,7-trihydroxycholan-24-oic acidIUPAC
5beta-Cholanic acid-3alpha,6beta,7alpha-triolKEGG COMPOUND
Manual XrefsDatabases
C17647KEGG COMPOUND
LMST04010066LIPID MAPS
Registry NumbersSources
CAS:2393-58-0KEGG COMPOUND
Citations