Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60897
Common Name:	alpha-selinene
Systematic Name:	(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
RefMet Name:	alpha-Selinene
Synonyms:	(2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene; 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene; Eudesma-3,11-diene [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:	OZQAPQSEYFAMCY-QLFBSQMISA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
Massbank MS spectra:	View MS spectra
SMILES:	C=C(C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10856614
CHEBI ID:	59961
HMDB ID:	HMDB0035810
Plant Metabolite Hub(Pmhub):	MS000016177

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