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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:138391 - 7-oxoglycolithocholic acid
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ChEBI Name
7-oxoglycolithocholic acid
ChEBI ID
CHEBI:138391
Definition
A bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C26H41NO5
Net Charge
0
Average Mass
447.608
Monoisotopic Mass
447.29847
InChI
InChI=1S/C26H41NO5/c1-
15(4-
7-
22(30)
27-
14-
23(31)
32)
18-
5-
6-
19-
24-
20(9-
11-
26(18,19)
3)
25(2)
10-
8-
17(28)
12-
16(25)
13-
21(24)
29/h15-
20,24,28H,4-
14H2,1-
3H3,(H,27,30)
(H,31,32)
/t15-
,16+,17-
,18-
,19+,20+,24+,25+,26-
/m1/s1
InChIKey
MOZIKWXTNVWDAB-JPNWVCBHSA-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(NCC(O)
=O)
=O)
C)
[H]
)
[H]
)
C)
[H]
)
C
ChEBI Ontology
Outgoing
7-oxoglycolithocholic acid (
CHEBI:138391
)
has functional parent
glycolithocholic acid (
CHEBI:37998
)
7-oxoglycolithocholic acid (
CHEBI:138391
)
is a
3α-hydroxy steroid (
CHEBI:36835
)
7-oxoglycolithocholic acid (
CHEBI:138391
)
is a
7-oxo steroid (
CHEBI:47789
)
7-oxoglycolithocholic acid (
CHEBI:138391
)
is a
bile acid glycine conjugate (
CHEBI:36255
)
7-oxoglycolithocholic acid (
CHEBI:138391
)
is conjugate acid of
7-oxoglycolithocholate (
CHEBI:137818
)
Incoming
7-oxoglycolithocholate (
CHEBI:137818
)
is conjugate base of
7-oxoglycolithocholic acid (
CHEBI:138391
)
IUPAC Name
N
-[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]glycine
Synonyms
Sources
7-ketoglycolithocholic acid
ChEBI
N
-(3α-hydroxy-7-oxo-5β-cholan-24-oyl)glycine
ChEBI
nutriaglycocholic acid
ChEBI
{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}acetic acid
ChEBI
Registry Numbers
Types
Sources
3180349
Reaxys Registry Number
Reaxys
75808-00-3
CAS Registry Number
ChemIDplus
Last Modified
06 September 2017