RefMet Compound Details

MW structure	69105 (View MW Metabolite Database details)
RefMet name	Isodonal
Systematic name	methyl (1S,4aS,5aS,6R,10aS)-5',6'-dimethoxy-1-methyl-2'-oxo-spiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indoline]-4-carboxylate
SMILES	C=C1[C@@H]2C[C@@H]([C@@H]3[C@@](C2)(C1=O)C(=O)O[C@H]1CCC(C)(C)[C@@H](C=O)[C@]31COC(=O)C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	404.183505 (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	C22H28O7	View other entries in RefMet with this formula
InChI	InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10 H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1
InChIKey	QKDLQFSLLCQTOH-MVVUPFSZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Delta valerolactones
Sub Class	Delta valerolactones
Pubchem CID	442047
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)