RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0018866
RefMet name	Kobusone
Systematic name	4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-one
Synonyms	PubChem Synonyms
Exact mass	222.161980 (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	C14H22O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	155945 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3
InChIKey	UETZJEZFLKASPR-UZWIWUQPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)C[C@H]2[C@H]1CC[C@]1(C)[C@@H](CCC2=O)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Epoxides
Sub Class	Epoxides
Distribution of Kobusone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Kobusone
External Links
Pubchem CID	6710676
ChEBI ID	80842
KEGG ID	C16983
HMDB ID	HMDB0036790
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)