Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69950
Common Name:	Wyerone
Systematic Name:	methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoate
RefMet Name:	Wyerone
Synonyms:	C08465; AC1LD7U9; 3-(5-hept-4-en-2-ynoyl-furan-2-yl)-acrylic acid methyl ester; methyl (2E)-3-{5-[(4Z)-hept-4-en-2-ynoyl]-2-furyl}acrylate [PubChem Synonyms]
Exact Mass:	258.0892 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H14O4
InChIKey:	NQZCQIDFBYCBAU-JHGYFVHDSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Heterocyclic FA
SMILES:	CC/C=CC#CC(=O)c1ccc(/C=C/C(=O)OC)o1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	643733
CHEBI ID:	10045
HMDB ID:	HMDB0030947
KEGG ID:	C08465
Plant Metabolite Hub(Pmhub):	MS000019938

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y