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CHEBI:57790 - benzyl cetraxate(1+)

ChEBI IDCHEBI:57790
ChEBI Namebenzyl cetraxate(1+)
Stars
DefinitionThe conjugate acid of benzyl cetraxate; major species at pH 7.3.
Last Modified13 November 2017
DownloadsMolfile
FormulaC24H30NO4
Net Charge+1
Average Mass396.507
Monoisotopic Mass396.21693
SMILES[NH3+]C[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21-
InChIKeyLPWHBGUXJFSETQ-XUTJKUGGSA-O
ChEBI Ontology
Outgoing Relation(s)
benzyl cetraxate(1+) (CHEBI:57790) is a ammonium ion derivative (CHEBI:35274)
benzyl cetraxate(1+) (CHEBI:57790) is conjugate acid of benzyl cetraxate (CHEBI:16487)
Incoming Relation(s)
benzyl cetraxate (CHEBI:16487) is conjugate base of benzyl cetraxate(1+) (CHEBI:57790)
IUPAC Name 
[(1r,4r)-4-({4-[3-(benzyloxy)-3-oxopropyl]phenoxy}carbonyl)cyclohexyl]methanaminium
Synonym  Source
benzyl cetraxate cationChEBI
UniProt Name  Source
benzyl cetraxateUniProt