RefMet Compound Details

MW structure	68332 (View MW Metabolite Database details)
RefMet name	Oblongolide
Systematic name	(3aS,5aR,7S,9aS,9bR)-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g]isobenzofuran-1-one
SMILES	C[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@]23C)C1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	220.146330 (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	C14H20O2	View other entries in RefMet with this formula
InChI	InChI=1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3/t9-,10-,11+,12-,14-/m0/s1
InChIKey	ZSRQNNNSHRCNQE-HNRZYHPDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Naphthofurans
Sub Class	Naphthofurans
Pubchem CID	176630
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)