RefMet Compound Details

MW structure	1914 (View MW Metabolite Database details)
RefMet name	Majusculoic acid
Systematic name	4S,5S-methylene-11-bromo-8E,10E-tetradecadienoic acid
SMILES	CCC/C(=C/C=C/CC[C@H]1C[C@@H]1CCC(=O)O)/Br   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	314.088141 (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	C15H23BrO2	View other entries in RefMet with this formula
InChI	InChI=1S/C15H23BrO2/c1-2-6-14(16)8-5-3-4-7-12-11-13(12)9-10-15(17)18/h3,5,8,12-13H,2,4,6-7,9-11H2,1H3,(H,17,18)/b5-3+,14-8-/t12-,1 3-/m0/s1
InChIKey	XSRLEFWNCQOETJ-SULJWLEGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Carbocyclic FA
Pubchem CID	11602110
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)