RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153514
RefMet name	Geranyl acetoacetate
Systematic name	(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-oxobutanoate
Synonyms	PubChem Synonyms
Sum Composition	FA 14:3;O	View other entries in RefMet with this sum composition
Exact mass	238.156895 (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	C14H22O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	48129 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8-
InChIKey	RYILZWKGLGVPOC-WQLSENKSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCC/C(=C\COC(=O)CC(=O)C)/C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax diesters
Distribution of Geranyl acetoacetate 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 Geranyl acetoacetate
External Links
Pubchem CID	54611954
LIPID MAPS	LMFA07010896
ChEBI ID	85255
HMDB ID	HMDB0038256
EPA CompTox	DTXCID40812740
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)