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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:138394 - 7-oxoglycodeoxycholic acid
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ChEBI Name
7-oxoglycodeoxycholic acid
ChEBI ID
CHEBI:138394
Definition
A bile acid glycine conjugate that is glycodeoxycholic acid carrying an additional oxo substituent at position 7.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C26H41NO6
Net Charge
0
Average Mass
463.608
Monoisotopic Mass
463.29339
InChI
InChI=1S/C26H41NO6/c1-
14(4-
7-
22(31)
27-
13-
23(32)
33)
17-
5-
6-
18-
24-
19(12-
21(30)
26(17,18)
3)
25(2)
9-
8-
16(28)
10-
15(25)
11-
20(24)
29/h14-
19,21,24,28,30H,4-
13H2,1-
3H3,(H,27,31)
(H,32,33)
/t14-
,15+,16-
,17-
,18+,19+,21+,24+,25+,26-
/m1/s1
InChIKey
LSIUQFINAGKPOI-OOHCVHQXSA-N
SMILES
C1[C@@]
2([C@]
3(C[C@@H]
([C@]
4([C@]
([C@@]
3(C(C[C@@]
2(C[C@@H]
(C1)
O)
[H]
)
=O)
[H]
)
(CC[C@]
4([H]
)
[C@@H]
(CCC(NCC(O)
=O)
=O)
C)
[H]
)
C)
O)
[H]
)
C
ChEBI Ontology
Outgoing
7-oxoglycodeoxycholic acid (
CHEBI:138394
)
has functional parent
glycodeoxycholic acid (
CHEBI:27471
)
7-oxoglycodeoxycholic acid (
CHEBI:138394
)
is a
12α-hydroxy steroid (
CHEBI:36846
)
7-oxoglycodeoxycholic acid (
CHEBI:138394
)
is a
3α-hydroxy steroid (
CHEBI:36835
)
7-oxoglycodeoxycholic acid (
CHEBI:138394
)
is a
7-oxo steroid (
CHEBI:47789
)
7-oxoglycodeoxycholic acid (
CHEBI:138394
)
is a
bile acid glycine conjugate (
CHEBI:36255
)
7-oxoglycodeoxycholic acid (
CHEBI:138394
)
is conjugate acid of
7-oxoglycodeoxycholate (
CHEBI:137824
)
Incoming
7-oxoglycodeoxycholate (
CHEBI:137824
)
is conjugate base of
7-oxoglycodeoxycholic acid (
CHEBI:138394
)
IUPAC Name
N
-[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]glycine
Synonyms
Sources
7-ketodeoxycholic acid-glycine conjugate
ChEBI
7-ketoglycodeoxycholic acid
ChEBI
7-oxodeoxycholic acid-glycine conjugate
ChEBI
N
-(3α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)glycine
ChEBI
{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}acetic acid
ChEBI
Registry Number
Type
Source
5836788
Reaxys Registry Number
Reaxys
Citation
Type
Source
14756531
PubMed citation
Europe PMC
Last Modified
07 September 2017