Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28454
Common Name:	beta-Bourbonene
Systematic Name:	(1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-propan-2-yltricyclo[5.3.0.02,6]decane
RefMet Name:	beta-Bourbonene
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:	YIRAHEODBQONHI-ZQNQSHIBSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Bourbonane sesquiterpenoids [LMPR010387]
SMILES:	CC(C)[C@@H]1CC[C@@]2(C)[C@@H]3CCC(=C)[C@@H]3[C@@H]12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	62566
LIPID MAPS ID:	LMPR0103870001
CHEBI ID:	88874
HMDB ID:	HMDB0038155
Plant Metabolite Hub(Pmhub):	MS000016686
PhytoHub ID:	PHUB000104

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