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benzyl cetraxate

Properties

Image

Occurences in reactions

MNX_ID

MNXM4480

	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

formula

C₂₄H₃₀NO₄

charge

mass

396.21693

reference

chebi:57790

InChIKey

LPWHBGUXJFSETQ-XUTJKUGGSA-O

InChI

InChI=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-

SMILES

[NH3+]C[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2)CC1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57790 chebi:57790	benzyl cetraxate [(1r,4r)-4-({4-[3-(benzyloxy)-3-oxopropyl]phenoxy}carbonyl)cyclohexyl]methanaminium benzyl cetraxate cation benzyl cetraxate(1+)
kegg.compound:C03256 keggC:C03256	Cetraxate benzyl ester
seed.compound:cpd02082 seedM:cpd02082	Cetraxate benzyl ester 4-(aminomethyl)cyclohexane-1-carboxylic acid [4-(2- benzyloxycarbonylethyl)phenyl] ester cetraxate benzyl ester
CHEBI:16487 chebi:16487	benzyl cetraxate 4-(3-benzyloxy-3-oxopropyl)phenyl (1r,4r)-4-(aminomethyl)cyclohexanecarboxylate Cetraxate benzyl ester
metacyc.compound:CETRAXATE-BENZYL-ESTER metacycM:CETRAXATE-BENZYL-ESTER	cetraxate benzyl ester 4-(aminomethyl)cyclohexane-1-carboxylic acid [4-(2- benzyloxycarbonylethyl)phenyl] ester
chebi:13958 chebi:23083 chebi:3564 keggC:M_C03256 seedM:M_cpd02082	secondary/obsolete/fantasy identifier