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> Main
CHEBI:138876 - Cygnocholic acid
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ChEBI Ontology
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ChEBI Name
Cygnocholic acid
ChEBI ID
CHEBI:138876
Stars
This entity has been manually annotated by a third party.
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Formula
C24H40O5
Net Charge
0
Average Mass
408.572
Monoisotopic Mass
408.28757
InChI
InChI=1S/C24H40O5/c1-
13(4-
5-
20(28)
29)
17-
12-
19(27)
22-
21-
16(7-
9-
24(17,22)
3)
23(2)
8-
6-
15(25)
10-
14(23)
11-
18(21)
26/h13-
19,21-
22,25-
27H,4-
12H2,1-
3H3,(H,28,29)
/t13-
,14+,15-
,16+,17-
,18-
,19+,21+,22+,23+,24-
/m1/s1
InChIKey
KAOKDEFHEADBNL-BLLLHDCFSA-N
SMILES
[C@@]
12([C@]
3([C@@]
([C@@]
([C@@H]
(CCC(O)
=O)
C)
(C[C@@H]
3O)
[H]
)
(CC[C@@]
1([C@@]
4([C@@]
(C[C@H]
(O)
CC4)
(C[C@H]
2O)
[H]
)
C)
[H]
)
C)
[H]
)
[H]
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
Cygnocholic acid (
CHEBI:138876
)
is a
bile acid (
CHEBI:3098
)
Synonym
Source
3alpha,7alpha,15alpha-Trihydroxy-5beta-cholan-24-oic acid
KEGG COMPOUND
Manual Xref
Database
C20868
KEGG COMPOUND
View more database links
Last Modified
26 October 2017