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CHEBI:16487 - benzyl cetraxate

ChEBI IDCHEBI:16487
ChEBI Namebenzyl cetraxate
Stars
DefinitionThe benzyl ester of cetraxate.
Secondary ChEBI IDsCHEBI:3564, CHEBI:13958, CHEBI:23083
Last Modified3 December 2015
DownloadsMolfile
FormulaC24H29NO4
Net Charge0
Average Mass395.499
Monoisotopic Mass395.20966
SMILESNC[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/t19-,21-
InChIKeyLPWHBGUXJFSETQ-XUTJKUGGSA-N
Roles Classification
Application:
drug  Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances.
ChEBI Ontology
Outgoing Relation(s)
benzyl cetraxate (CHEBI:16487) is a benzyl ester (CHEBI:90628)
benzyl cetraxate (CHEBI:16487) is a cetraxates (CHEBI:23084)
benzyl cetraxate (CHEBI:16487) is conjugate base of benzyl cetraxate(1+) (CHEBI:57790)
Incoming Relation(s)
benzyl cetraxate(1+) (CHEBI:57790) is conjugate acid of benzyl cetraxate (CHEBI:16487)
IUPAC Name 
4-(3-benzyloxy-3-oxopropyl)phenyl (1r,4r)-4-(aminomethyl)cyclohexanecarboxylate
Synonym  Source
Cetraxate benzyl esterKEGG COMPOUND
Manual XrefsDatabases
C03256KEGG COMPOUND
Registry NumbersSources
Beilstein:2789690Beilstein