RefMet Compound Details

MW structure	69112 (View MW Metabolite Database details)
RefMet name	Nagilactone C
Systematic name	(4aS,8S,8aS)-8-[(3S)-3-hydroxy-3-methyl-pent-4-enyl]-4,4,8a-trimethyl-7-methylene-decalin-2-one
SMILES	CC(C)c1c2c(cc(=O)o1)[C@]1(C)[C@H]3[C@@H]([C@@H]2O)OC(=O)[C@@]3(C)[C@H]([C@H]2[C@@H]1O2)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	362.136555 (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	C19H22O7	View other entries in RefMet with this formula
InChI	InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t 10-,12-,13+,14-,15+,16+,18-,19-/m1/s1
InChIKey	DGNOPGIIPQKNHD-PAFIYYKWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Naphthopyrans
Sub Class	Naphthopyrans
Pubchem CID	442063
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)