MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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cetraxate

	Properties	Image
MNX_ID	MNXM4517
reference	chebi:58112
formula	C₁₇H₂₃NO₄
global charge	0
mol weight	305.374
InChIKey	FHRSHSOEWXUORL-HDJSIYSDSA-N
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-
SMILES	[NH3+]C[C@H]1CC[C@H](C(=O)OC2=CC=C(CCC(=O)[O-])C=C2)CC1

MNX internals

InChI (mnx)	InChI=1/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-
SMILES (mnx)	[CH2:1]1[CH2:6][C@H:14]([C:17](=[O:21])[O:22][C:15]2=[CH:9][CH:4]=[C:12]([CH2:5][CH2:10][C:16](=[O:19])[OH:20])[CH:3]=[CH:8]2)[CH2:7][CH2:2][C@H:13]1[CH2:11][NH2:18]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58112 chebi:58112 FHRSHSOEWXUORL-HDJSIYSDSA-N	cetraxate 3-[4-({[trans-4-(azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate cetraxate zwitterion
CHEBI:94638 chebi:94638 FHRSHSOEWXUORL-UHFFFAOYSA-N	3-[4-[[4-(aminomethyl)cyclohexyl]-oxomethoxy]phenyl]propanoic acid
kegg.compound:C01564 keggC:C01564 vmhM:ctxt vmhmetabolite:ctxt FHRSHSOEWXUORL-HDJSIYSDSA-N	Cetraxate
kegg.drug:D07663 keggD:D07663 FHRSHSOEWXUORL-HDJSIYSDSA-N	Cetraxate (INN)
hmdb:HMDB0249836 FHRSHSOEWXUORL-UHFFFAOYSA-N	Cetraxate 3-{4-[4-(aminomethyl)cyclohexanecarbonyloxy]phenyl}propanoate 3-{4-[4-(aminomethyl)cyclohexanecarbonyloxy]phenyl}propanoic acid 4-(2-Carboxyethyl)phenyl-trans-4-aminomethylcyclohexane carboxylate hydrochloride Cetraxate hydrochloride, (trans)-isomer Cetraxic acid cetraxate
seed.compound:cpd01102 seedM:cpd01102 FHRSHSOEWXUORL-HDJSIYSDSA-N	Cetraxate cetraxate
metacyc.compound:CETRAXATE metacycM:CETRAXATE FHRSHSOEWXUORL-XPIONCDUSA-N	cetraxate
CHEBI:17340 chebi:17340 FHRSHSOEWXUORL-HDJSIYSDSA-N	cetraxate 3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid 3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid Cetraxate p-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate trans-4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acid
chebi:13957 chebi:23082 chebi:3563 keggC:M_C01564 keggD:M_D07663 seedM:M_cpd01102 vmhM:M_ctxt	secondary/obsolete/fantasy identifier