RefMet Compound Details

MW structure	169575 (View MW Metabolite Database details)
RefMet name	Picrotin
Systematic name	[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
SMILES	CC(C)([C@@H]1[C@H]2C(=O)O[C@@H]1C1[C@@]3(C)[C@@]2(C[C@H]2[C@]3(C(=O)O1)O2)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	310.105255 (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	C15H18O7	View other entries in RefMet with this formula
InChI	InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,1 4-,15+/m1/s1
InChIKey	RYEFFICCPKWYML-QCGISDTRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Furopyrans
Sub Class	Furopyrans
Pubchem CID	442291
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)