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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:81243 - α-muricholic acid
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ChEBI Name
α-muricholic acid
ChEBI ID
CHEBI:81243
ChEBI ASCII Name
alpha-muricholic acid
Definition
A member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have β- and α- configuration respectively.
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-GDYCBZMLSA-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
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
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
Sources
(3α,5β,6β,7α)-3,6,7-trihydroxycholan-24-oic acid
IUPAC
5beta-Cholanic acid-3alpha,6beta,7alpha-triol
KEGG COMPOUND
Manual Xrefs
Databases
C17647
KEGG COMPOUND
LMST04010066
LIPID MAPS
View more database links
Registry Number
Type
Source
2393-58-0
CAS Registry Number
KEGG COMPOUND
Citations
Types
Sources
11246608
PubMed citation
Europe PMC
20671298
PubMed citation
Europe PMC
3304341
PubMed citation
Europe PMC
3667558
PubMed citation
Europe PMC
Last Modified
09 January 2017