Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28004
Common Name:	Myrcene
Systematic Name:	7-methyl-3-methylideneocta-1,6-diene
RefMet Name:	Myrcene
Synonyms:	[PubChem Synonyms]
Exact Mass:	136.1252 (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:	C10H16
InChIKey:	UAHWPYUMFXYFJY-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Acyclic monoterpenoids [LMPR010201]
Massbank MS spectra:	View MS spectra
SMILES:	C=CC(=C)CCC=C(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31253
LIPID MAPS ID:	LMPR0102010005
CHEBI ID:	17221
HMDB ID:	HMDB0038169
KEGG ID:	C06074
Chemspider ID:	28993
MetaCyc ID:	CPD-4888
EPA CompTox DB:	DTXCID205692
Plant Metabolite Hub(Pmhub):	MS000018995

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