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ChEBI
> Main
CHEBI:133678 - glycodeoxycholic acid 3-sulfate
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ChEBI Name
glycodeoxycholic acid 3-sulfate
ChEBI ID
CHEBI:133678
Definition
A bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C26H43NO8S
Net Charge
0
Average Mass
529.689
Monoisotopic Mass
529.27094
InChI
InChI=1S/C26H43NO8S/c1-
15(4-
9-
23(29)
27-
14-
24(30)
31)
19-
7-
8-
20-
18-
6-
5-
16-
12-
17(35-
36(32,33)
34)
10-
11-
25(16,2)
21(18)
13-
22(28)
26(19,20)
3/h15-
22,28H,4-
14H2,1-
3H3,(H,27,29)
(H,30,31)
(H,32,33,34)
/t15-
,16-
,17-
,18+,19-
,20+,21+,22+,25+,26-
/m1/s1
InChIKey
QJZCNFGUZPMYAX-BUXLTGKBSA-N
SMILES
C1[C@@]
2([C@]
3(C[C@@H]
([C@]
4([C@]
([C@@]
3(CC[C@@]
2(C[C@@H]
(C1)
OS(O)
(=O)
=O)
[H]
)
[H]
)
(CC[C@@]
4([C@@H]
(CCC(NCC(O)
=O)
=O)
C)
[H]
)
[H]
)
C)
O)
[H]
)
C
ChEBI Ontology
Outgoing
glycodeoxycholic acid 3-sulfate (
CHEBI:133678
)
has functional parent
glycodeoxycholic acid (
CHEBI:27471
)
glycodeoxycholic acid 3-sulfate (
CHEBI:133678
)
is a
12α-hydroxy steroid (
CHEBI:36846
)
glycodeoxycholic acid 3-sulfate (
CHEBI:133678
)
is a
bile acid glycine conjugate (
CHEBI:36255
)
glycodeoxycholic acid 3-sulfate (
CHEBI:133678
)
is a
steroid sulfate (
CHEBI:16158
)
IUPAC Name
N
-[12α-hydroxy-24-oxo-3α-(sulfooxy)-5β-cholan-24-yl]glycine
Synonyms
Sources
glycodeoxycholic acid sulfate
ChEBI
N
-[(3α,5β,12α)-12-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine
IUPAC
sulfoglycodeoxycholic acid
ChEBI
Registry Number
Type
Source
6252858
Reaxys Registry Number
Reaxys
Last Modified
07 October 2016