RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200532
RefMet name	Kinoprene
Systematic name	prop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
Synonyms	PubChem Synonyms
Exact mass	276.20893 (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	C18H28O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	56204 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	FZRBKIRIBLNOAM-WHVZTFIZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C 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 Kinoprene 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 Kinoprene
External Links
Pubchem CID	6434236
ChEBI ID	39243
EPA CompTox	DTXCID20810168