RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0050623
RefMet name	Phytuberin
Systematic name	2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl}propan-2-yl acetate
Synonyms	PubChem Synonyms
Exact mass	294.183110 (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	C17H26O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	47041 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3
InChIKey	YARAJYKHRCCDLG-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OC(C)(C)C1CCC2(C)COC3(C)C=COC23C1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Phytuberin 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 Phytuberin
External Links
Pubchem CID	315114
ChEBI ID	8196
KEGG ID	C09709
HMDB ID	HMDB0035754
Chemspider ID	278792
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)