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ChEBI
> Main
CHEBI:81276 - allodeoxycholic acid
Main
ChEBI Ontology
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ChEBI Name
allodeoxycholic acid
ChEBI ID
CHEBI:81276
Definition
An
allo
-bile acid that is 5α-cholan-24-oic acid bearing two α-hydroxy substituents at position 3 and 12.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula
C24H40O4
Net Charge
0
Average Mass
392.573
Monoisotopic Mass
392.29266
InChI
InChI=1S/C24H40O4/c1-
14(4-
9-
22(27)
28)
18-
7-
8-
19-
17-
6-
5-
15-
12-
16(25)
10-
11-
23(15,2)
20(17)
13-
21(26)
24(18,19)
3/h14-
21,25-
26H,4-
13H2,1-
3H3,(H,27,28)
/t14-
,15+,16-
,17+,18-
,19+,20+,21+,23+,24-
/m1/s1
InChIKey
KXGVEGMKQFWNSR-WFTUMUMQSA-N
SMILES
C1[C@@]
2([C@]
3(C[C@@H]
([C@]
4([C@]
([C@@]
3(CC[C@]
2(C[C@@H]
(C1)
O)
[H]
)
[H]
)
(CC[C@]
4([H]
)
[C@@H]
(CCC(O)
=O)
C)
[H]
)
C)
O)
[H]
)
C
Metabolite of Species
Details
Rattus norvegicus
(NCBI:txid10116)
See:
PubMed
Arius platystomus
(NCBI:txid1455662)
See:
PubMed
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
rat metabolite
Any mammalian metabolite produced during a metabolic reaction in rat (
Rattus norvegicus
).
xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
allodeoxycholic acid (
CHEBI:81276
)
has role
marine metabolite (
CHEBI:76507
)
allodeoxycholic acid (
CHEBI:81276
)
has role
rat metabolite (
CHEBI:86264
)
allodeoxycholic acid (
CHEBI:81276
)
has role
xenobiotic metabolite (
CHEBI:76206
)
allodeoxycholic acid (
CHEBI:81276
)
is a
12α-hydroxy steroid (
CHEBI:36846
)
allodeoxycholic acid (
CHEBI:81276
)
is a
3α-hydroxy steroid (
CHEBI:36835
)
allodeoxycholic acid (
CHEBI:81276
)
is a
allo
-bile acid (
CHEBI:138365
)
allodeoxycholic acid (
CHEBI:81276
)
is a
C
24
-steroid (
CHEBI:131620
)
allodeoxycholic acid (
CHEBI:81276
)
is conjugate acid of
allodeoxycholate (
CHEBI:137662
)
Incoming
allodeoxycholoyl-CoA (
CHEBI:138377
)
has functional parent
allodeoxycholic acid (
CHEBI:81276
)
allodeoxycholate (
CHEBI:137662
)
is conjugate base of
allodeoxycholic acid (
CHEBI:81276
)
IUPAC Name
3α,12α-dihydroxy-5α-cholan-24-oic acid
Synonyms
Sources
(3α,5α,12α)-3,12-dihydroxycholan-24-oic acid
IUPAC
3alpha,12alpha-Dihydroxy-5alpha-cholanoic acid
KEGG COMPOUND
5α-deoxycholic acid
ChEBI
5alpha-Deoxycholic acid
KEGG COMPOUND
Manual Xrefs
Databases
C17687
KEGG COMPOUND
HMDB0000478
HMDB
LMST04010044
LIPID MAPS
View more database links
Registry Number
Type
Source
3219880
Reaxys Registry Number
Reaxys
Citations
Types
Sources
14216431
PubMed citation
Europe PMC
19464381
PubMed citation
Europe PMC
26142515
PubMed citation
Europe PMC
3728645
PubMed citation
Europe PMC
5640504
PubMed citation
Europe PMC
5797529
PubMed citation
Europe PMC
6031333
PubMed citation
Europe PMC
6048661
PubMed citation
Europe PMC
7326029
PubMed citation
Europe PMC
7662670
PubMed citation
Europe PMC
835057
PubMed citation
Europe PMC
Last Modified
04 September 2017