RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029946
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	69105 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Delta valerolactones
Sub Class	Delta valerolactones
Distribution of Isodonal in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Isodonal
External Links
Pubchem CID	442047
ChEBI ID	6004
KEGG ID	C09117
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)