Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28241
Common Name:	(Z)-alpha-bisabolene
Systematic Name:	(9Z)-bisabola-4,7(11),9-triene 4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene
RefMet Name:	(Z)-alpha-Bisabolene
Synonyms:	[PubChem Synonyms]
Exact Mass:	204.1878 (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:	C15H24
InChIKey:	YHBUQBJHSRGZNF-AUWJEWJLSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Bisabolane sesquiterpenoids [LMPR010306]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=CC/C=C(/C)C1CC=C(C)CC1)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5352653
LIPID MAPS ID:	LMPR0103060006
CHEBI ID:	49241
HMDB ID:	HMDB0035161
Chemspider ID:	4509521
Plant Metabolite Hub(Pmhub):	MS000070941

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