RefMet Compound Details

MW structure	3659 (View MW Metabolite Database details)
RefMet name	Mayolene-18
Systematic name	11R-octadecanoyloxyoctadeca-9Z,12Z,15Z-trienoic acid
SMILES	CCCCCCCCCCCCCCCCCC(=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	560.480460 (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	C36H64O4	View other entries in RefMet with this formula
InChI	InChI=1S/C36H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-29-33-36(39)40-34(30-26-22-8-6-4-2)31-27-23-19-18-20-24-28-32-35(37)38/ h6,8,26-27,30-31,34H,3-5,7,9-25,28-29,32-33H2,1-2H3,(H,37,38)/b8-6-,30-26-,31-27-/t34-/m0/s1
InChIKey	RFJCITQJURPJMT-INOIBKDBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax monoesters
Pubchem CID	52922006
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)