RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0073717
RefMet name	Palmitoleyl linolenate
Systematic name	9Z-hexadecenyl 9Z,12Z,15Z-octadecatrienoate
Synonyms	PubChem Synonyms
Sum Composition	FA 34:4	View other entries in RefMet with this sum composition
Exact mass	500.459330 (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	C34H60O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	3766 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C34H60O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-1 4,16-17,19H,3-4,6,8-10,12,15,18,20-33H2,1-2H3/b7-5-,13-11-,16-14-,19-17-
InChIKey	QWKCWGUBCWGXIH-OZFAJUOSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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 linolenate 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 linolenate
External Links
Pubchem CID	56935944
LIPID MAPS	LMFA07010121
ChEBI ID	165711
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)