RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199681
RefMet name	Candoxatril
Systematic name	cis-4-{[(1-{(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylic acid
Synonyms	PubChem Synonyms
Exact mass	515.288303 (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	C29H41NO7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49980 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ZTWZVMIYIIVABD-OEMFJLHTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COCCOC[C@H](CC1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O)C(=O)Oc1ccc2CCCc2c1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenols
Sub Class	Phenol esters
Distribution of Candoxatril 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 Candoxatril
External Links
Pubchem CID	5362417
ChEBI ID	3353
HMDB ID	HMDB0014754
EPA CompTox	DTXCID30210211
Spectral data for Candoxatril standards
MassBank(EU)	View MS spectra