CHEBI:58112 - cetraxate zwitterion

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
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