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CHEBI:58112 - cetraxate zwitterion

ChEBI IDCHEBI:58112
ChEBI Namecetraxate zwitterion
Stars
DefinitionZwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.
Last Modified13 November 2017
DownloadsMolfile
FormulaC17H23NO4
Net Charge0
Average Mass305.374
Monoisotopic Mass305.16271
SMILES[NH3+]C[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)[O-])cc2)CC1
InChIInChI=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-
InChIKeyFHRSHSOEWXUORL-HDJSIYSDSA-N
ChEBI Ontology
Outgoing Relation(s)
cetraxate zwitterion (CHEBI:58112) is a amino-acid zwitterion (CHEBI:35238)
cetraxate zwitterion (CHEBI:58112) is tautomer of cetraxate (CHEBI:17340)
Incoming Relation(s)
cetraxate (CHEBI:17340) is tautomer of cetraxate zwitterion (CHEBI:58112)
IUPAC Name 
3-[4-({[trans-4-(azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate
UniProt Name  Source
cetraxateUniProt