Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28185
Common Name:	(+)-alpha-thujene
Systematic Name:	(1S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene (1S,5R)-thuj-2-ene
RefMet Name:	alpha-Thujene
Synonyms:	(1S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene [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:	KQAZVFVOEIRWHN-UWVGGRQHSA-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]
SMILES:	CC(C)[C@]12CC=C(C)[C@@H]2C1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	12444324
LIPID MAPS ID:	LMPR0102120037
CHEBI ID:	50032

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