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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
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.
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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 (Br
o
nsted 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
View more database links
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
Types
Sources
12401895
PubMed citation
Europe PMC
1519265
PubMed citation
Europe PMC
1568576
PubMed citation
Europe PMC
16413764
PubMed citation
Europe PMC
20671298
PubMed citation
Europe PMC
2815149
PubMed citation
Europe PMC
3828364
PubMed citation
Europe PMC
3834660
PubMed citation
Europe PMC
4210666
PubMed citation
Europe PMC
4462033
PubMed citation
Europe PMC
6047622
PubMed citation
Europe PMC
8245721
PubMed citation
Europe PMC
Last Modified
04 September 2017