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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:26711 - sodium cholate
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ChEBI Ontology
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ChEBI Name
sodium cholate
ChEBI ID
CHEBI:26711
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C24H39NaO5
Net Charge
0
Average Mass
430.55323
Monoisotopic Mass
430.26952
InChI
InChI=1S/C24H40O5.Na/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-
20,22,25-
27H,4-
12H2,1-
3H3,(H,28,29)
;/q;+1/p-
1/t13-
,14+,15-
,16-
,17+,18+,19-
,20+,22+,23+,24-
;/m1./s1
InChIKey
NRHMKIHPTBHXPF-TUJRSCDTSA-M
SMILES
[Na+]
.[H]
[C@@]
12C[C@H]
(O)
CC[C@]
1(C)
[C@@]
1([H]
)
C[C@H]
(O)
[C@]
3(C)
[C@]
([H]
)
(CC[C@@]
3([H]
)
[C@]
1([H]
)
[C@H]
(O)
C2)
[C@H]
(C)
CCC([O-
]
)
=O
ChEBI Ontology
Outgoing
sodium cholate (
CHEBI:26711
)
is a
cholate salt (
CHEBI:23169
)
sodium cholate (
CHEBI:26711
)
is a
organic sodium salt (
CHEBI:38700
)
IUPAC Name
sodium 3α,7α,12α-trihydroxy-5β-cholan-24-oate
Synonyms
Sources
cholic acid, monosodium salt
ChemIDplus
sodium cholate
ChemIDplus
Registry Numbers
Types
Sources
361-09-1
CAS Registry Number
ChemIDplus
4289807
Beilstein Registry Number
Beilstein
Last Modified
25 March 2011