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CHEBI:58112 - cetraxate zwitterion
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ChEBI Ontology
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ChEBI Name
cetraxate zwitterion
ChEBI ID
CHEBI:58112
Definition
Zwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C17H23NO4
Net Charge
0
Average Mass
305.36880
Monoisotopic Mass
305.16271
InChI
InChI=1S/C17H23NO4/c18-
11-
13-
1-
6-
14(7-
2-
13)
17(21)
22-
15-
8-
3-
12(4-
9-
15)
5-
10-
16(19)
20/h3-
4,8-
9,13-
14H,1-
2,5-
7,10-
11,18H2,(H,19,20)
/t13-
,14-
InChIKey
FHRSHSOEWXUORL-HDJSIYSDSA-N
SMILES
[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1
ChEBI Ontology
Outgoing
cetraxate zwitterion (
CHEBI:58112
)
is a
amino acid zwitterion (
CHEBI:35238
)
cetraxate zwitterion (
CHEBI:58112
)
is tautomer of
cetraxate (
CHEBI:17340
)
Incoming
cetraxate (
CHEBI:17340
)
is tautomer of
cetraxate zwitterion (
CHEBI:58112
)
IUPAC Name
3-[4-({[
trans
-4-(azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate
Synonym
Source
cetraxate
UniProt
Last Modified
13 November 2017