RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199796
RefMet name	Ximelagatran
Systematic name	ethyl 2-{[(1R)-1-cyclohexyl-2-[(2S)-2-[({4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]amino}acetate
Synonyms	PubChem Synonyms
Exact mass	473.263819 (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	C24H35N5O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43643 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ZXIBCJHYVWYIKI-PZJWPPBQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)/C(=N/O)/N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Ximelagatran 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 Ximelagatran
External Links
Pubchem CID	9574101
ChEBI ID	65172
HMDB ID	HMDB0015603
Chemspider ID	7848559
EPA CompTox	DTXCID10210375