RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139756
RefMet name	Wyerone
Systematic name	methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoate
Synonyms	PubChem Synonyms
Sum Composition	FA 15:8;O2	View other entries in RefMet with this sum composition
Exact mass	258.089210 (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	C15H14O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69950 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+
InChIKey	NQZCQIDFBYCBAU-JHGYFVHDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C#CC(=O)c1ccc(/C=C/C(=O)OC)o1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Heterocyclic FA
Distribution of Wyerone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Wyerone
External Links
Pubchem CID	643733
ChEBI ID	10045
KEGG ID	C08465
HMDB ID	HMDB0030947
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)