RefMet Compound Details

MW structure	28281 (View MW Metabolite Database details)
RefMet name	1,2-Dihydrosantonin
Systematic name	(3S,3aS,5aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydronaphtho[3,4-d]furan-2-one
SMILES	C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=C(C)C3[C@H]2OC1=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	248.141245 (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	C15H20O3	View other entries in RefMet with this formula
InChI	InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,12-13,16H,4,6H2,1-3H3/t8-,10-,12?,13-,15-/m0/s1
InChIKey	KTZIVFXVIOPPCI-UZDABKLJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Pubchem CID	439802
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)