RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136830
RefMet name	Cetraxate
Systematic name	3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	305.162709 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C17H23NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50871 (Download molfile/View MW Metabolite Database details)
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)/t1 3-,14-
InChIKey	FHRSHSOEWXUORL-HDJSIYSDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1C[C@@H](CC[C@H]1CN)C(=O)Oc1ccc(cc1)CCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Cetraxate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Cetraxate
External Links
Pubchem CID	2680
ChEBI ID	17340
KEGG ID	C01564
HMDB ID	HMDB0249836
EPA CompTox	DTXCID70197133
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)