Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62460
Common Name:	(-)-beta-elemene
Systematic Name:	(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane
RefMet Name:	beta-Elemene
Synonyms:	(-)-beta-Elemene; (1S,2S,4R)-(-)-1-methyl-1-vinyl-2,4-diisopropenylcyclohexane; (1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane; (1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane; 2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane; Levo-beta-elemene; beta-Elemen; beta-elemene [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:	OPFTUNCRGUEPRZ-QLFBSQMISA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(=C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6918391
CHEBI ID:	62855
HMDB ID:	HMDB0061848
Natural Products Atlas ID:	NP000673
Plant Metabolite Hub(Pmhub):	MS000025605

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