RefMet Compound Details

RefMet ID	RM0153501
MW structure	3000 (View MW Metabolite Database details)
RefMet name	Clavirin II
Systematic name	9-oxo-12S-acetoxy-2,3,4,5-tetranor-7E,10Z,14Z-prostatetrienaldehyde-cyclo[8,12]
SMILES	CCCCC/C=CC[C@@]1(C=CC(=O)/C/1=C/C=O)OC(=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	290.151810 (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	C17H22O4	View other entries in RefMet with this formula
InChI	InChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-10,12-13H,3-6,11H2,1-2H3/b8-7-,15-10-/t17-/m0/s1
InChIKey	GQEGEZIKMJIZMB-HYNJITEOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Clavulones
Pubchem CID	5283241
ChEBI ID	165258
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)