RefMet Compound Details

MW structure	67745 (View MW Metabolite Database details)
RefMet name	Hymenoxon
Systematic name	(1R,3R,4aS,5R,6aR,9aR,10aS)-1,3-dihydroxy-5,10a-dimethyl-9-methylene-3,4,4a,5,6,6a,9a,10-octahydro-1H-furo[3,4]cyclohepta[5,7-d]pyran-8-one
SMILES	C[C@@H]1C[C@@H]2[C@H](C[C@@]3(C)[C@H]1C[C@H](O)O[C@H]3O)C(=C)C(=O)O2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	282.146725 (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	C15H22O5	View other entries in RefMet with this formula
InChI	InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,1 4-,15+/m1/s1
InChIKey	PYINVOHSOZSEPB-DKGLCQEFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic oxygen compounds
Main Class	Oxanes
Sub Class	Oxanes
Pubchem CID	42295
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)