RefMet Compound Details

MW structure	70225 (View MW Metabolite Database details)
RefMet name	Sorgolactone
Systematic name	(3E,3aR,8S,8bS)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
SMILES	C[C@H]1CCCC2=C1[C@@H]1[C@H](C2)/C(=C\O[C@H]2C=C(C)C(=O)O2)/C(=O)O1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	316.131075 (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	C18H20O5	View other entries in RefMet with this formula
InChI	InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9 -,12+,14+,16-/m0/s1
InChIKey	KHSREFIWULNDAB-YCUBLIQYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Other Isoprenoids
Pubchem CID	5281395
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)