RefMet Compound Details

MW structure	3026 (View MW Metabolite Database details)
RefMet name	7-Acetoxy-7,8-dihydrobromovulone II
Systematic name	methyl 7S-acetoxy-9-oxo-10-bromo-12S-hydroxy-5E,10Z,13Z-prostatrienoate-cyclo[8R,12]
SMILES	CCCCC/C=C\C[C@]1(C=C(C(=O)[C@@H]1[C@H](/C=C/CCCC(=O)OC)OC(=O)C)Br)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	484.146051 (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	C23H33BrO6	View other entries in RefMet with this formula
InChI	InChI=1S/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H, 4-7,9,11,14-15H2,1-3H3/b12-8-,13-10+/t19-,21-,23+/m0/s1
InChIKey	KJIAAYSMTGAUFU-NRPCDHBGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Clavulones
Pubchem CID	11827002
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)