RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153549
RefMet name	Palmitoleyl behenate
Systematic name	9Z-hexadecenyl docosanoate
Synonyms	PubChem Synonyms
Sum Composition	FA 38:1	View other entries in RefMet with this sum composition
Exact mass	562.568880 (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	C38H74O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	3812 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/ h14,16H,3-13,15,17-37H2,1-2H3/b16-14-
InChIKey	QCRXLUYBLSSGEZ-PEZBUJJGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax monoesters
Distribution of Palmitoleyl behenate 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 Palmitoleyl behenate
External Links
Pubchem CID	56935967
LIPID MAPS	LMFA07010167
ChEBI ID	165708
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)