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> Main
CHEBI:138389 - 7,12-dioxolithocholic acid
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ChEBI Name
7,12-dioxolithocholic acid
ChEBI ID
CHEBI:138389
Definition
A bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C24H36O5
Net Charge
0
Average Mass
404.541
Monoisotopic Mass
404.25627
InChI
InChI=1S/C24H36O5/c1-
13(4-
7-
21(28)
29)
16-
5-
6-
17-
22-
18(12-
20(27)
24(16,17)
3)
23(2)
9-
8-
15(25)
10-
14(23)
11-
19(22)
26/h13-
18,22,25H,4-
12H2,1-
3H3,(H,28,29)
/t13-
,14+,15-
,16-
,17+,18+,22+,23+,24-
/m1/s1
InChIKey
MAFJMPFLJJCSTB-FQBQTYDJSA-N
SMILES
C1[C@@]
2([C@]
3(CC([C@]
4([C@]
([C@@]
3(C(C[C@@]
2(C[C@@H]
(C1)
O)
[H]
)
=O)
[H]
)
(CC[C@@]
4([C@@H]
(CCC(O)
=O)
C)
[H]
)
[H]
)
C)
=O)
[H]
)
C
Metabolite of Species
Details
Bacillus
sp.
(NCBI:txid1409)
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):
bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
7,12-dioxolithocholic acid (
CHEBI:138389
)
has functional parent
lithocholic acid (
CHEBI:16325
)
7,12-dioxolithocholic acid (
CHEBI:138389
)
has role
bacterial metabolite (
CHEBI:76969
)
7,12-dioxolithocholic acid (
CHEBI:138389
)
is a
12-oxo steroid (
CHEBI:48070
)
7,12-dioxolithocholic acid (
CHEBI:138389
)
is a
3α-hydroxy steroid (
CHEBI:36835
)
7,12-dioxolithocholic acid (
CHEBI:138389
)
is a
7-oxo steroid (
CHEBI:47789
)
7,12-dioxolithocholic acid (
CHEBI:138389
)
is a
bile acid (
CHEBI:3098
)
7,12-dioxolithocholic acid (
CHEBI:138389
)
is a
monohydroxy-5β-cholanic acid (
CHEBI:36260
)
7,12-dioxolithocholic acid (
CHEBI:138389
)
is a
oxo-5β-cholanic acid (
CHEBI:25753
)
7,12-dioxolithocholic acid (
CHEBI:138389
)
is conjugate acid of
7,12-dioxolithocholate (
CHEBI:137789
)
Incoming
7,12-dioxolithocholate (
CHEBI:137789
)
is conjugate base of
7,12-dioxolithocholic acid (
CHEBI:138389
)
IUPAC Name
3α-hydroxy-7,12-dioxo-5β-cholan-24-oic acid
Synonyms
Sources
(3α,5β)-3-hydroxy-7,12-dioxocholan-24-oic acid
IUPAC
3-Hydroxy-7,12-diketocholanoic acid
ChemIDplus
3alpha-Hydroxy-7,12-diketo-5beta-cholanoic acid
ChemIDplus
7,12-diketolithocholic acid
ChEBI
Registry Numbers
Types
Sources
3226353
Reaxys Registry Number
Reaxys
517-33-9
CAS Registry Number
ChemIDplus
Citations
Types
Sources
10585964
PubMed citation
Europe PMC
11146084
PubMed citation
Europe PMC
21546225
PubMed citation
Europe PMC
Last Modified
06 September 2017