RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160889
RefMet name	Orlistat
Systematic name	(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate
Synonyms	PubChem Synonyms
Exact mass	495.392374 (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	C29H53NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43316 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-2 1H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
InChIKey	AHLBNYSZXLDEJQ-FWEHEUNISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCC[C@@H](C[C@H]1[C@H](CCCCCC)C(=O)O1)OC(=O)[C@H](CC(C)C)NC=O 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 acid esters
Distribution of Orlistat 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 Orlistat
External Links
Pubchem CID	3034010
ChEBI ID	94686
HMDB ID	HMDB0015215
Chemspider ID	2298564
EPA CompTox	DTXCID60209310
Spectral data for Orlistat standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)