Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28175
Common Name:	Myrtenal
Systematic Name:	6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
RefMet Name:	Myrtenal
Synonyms:	[PubChem Synonyms]
Exact Mass:	150.1045 (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:	C10H14O
InChIKey:	KMRMUZKLFIEVAO-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Bicyclic monoterpenoids [LMPR010212]
Massbank MS spectra:	View MS spectra
SMILES:	CC1(C)C2CC=C(C=O)C1C2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	61130
LIPID MAPS ID:	LMPR0102120023
HMDB ID:	HMDB0035250
KEGG ID:	C11939
Chemspider ID:	55078
BMRB ID:	bmse000534
Plant Metabolite Hub(Pmhub):	MS000022705

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