RefMet Compound Details

MW structure	3660 (View MW Metabolite Database details)
RefMet name	Mayolene-16
Systematic name	11R-hexadecanoyloxyoctadeca-9Z,12Z,15Z-trienoic acid
SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](/C=C\C/C=C\CC)/C=C\CCCCCCCC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	532.449160 (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	C34H60O4	View other entries in RefMet with this formula
InChI	InChI=1S/C34H60O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-27-31-34(37)38-32(28-24-20-8-6-4-2)29-25-21-17-16-18-22-26-30-33(35)36/h6,8,2 4-25,28-29,32H,3-5,7,9-23,26-27,30-31H2,1-2H3,(H,35,36)/b8-6-,28-24-,29-25-/t32-/m0/s1
InChIKey	XHGMWSVXYAFIMA-IPBGHUMISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax monoesters
Pubchem CID	11203400
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)