RefMet Compound Details

MW structure	2988 (View MW Metabolite Database details)
RefMet name	Bromovulone I
Systematic name	methyl 9-oxo-10-bromo-12R-hydroxy-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
SMILES	CCCCC/C=C\C[C@]1(C=C(C(=O)/C/1=C/C=C\CCCC(=O)OC)Br)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	424.124921 (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	C21H29BrO4	View other entries in RefMet with this formula
InChI	InChI=1S/C21H29BrO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2 ,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1
InChIKey	SEUGRXZAXYVQIH-DJKWDOPVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Clavulones
Pubchem CID	5283227
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)