Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28292
Common Name:	(+)-beta-selinene
Systematic Name:	(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene eudesma-4(14),11-diene
RefMet Name:	beta-selinene
Synonyms:	(+)-beta-selinene; (4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene; [4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene; beta-Selinene; beta-eudesmene [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:	YOVSPTNQHMDJAG-QLFBSQMISA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Eudesmane sesquiterpenoids [LMPR010319]
Massbank MS spectra:	View MS spectra
SMILES:	C=C(C)[C@@H]1CC[C@@]2(C)CCCC(=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:	442393
LIPID MAPS ID:	LMPR0103190014
CHEBI ID:	10443
HMDB ID:	HMDB0034997
KEGG ID:	C09723
Plant Metabolite Hub(Pmhub):	MS000020970

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	238.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	4.73
Molar Refractivity:	66.74
Fraction sp3 Carbons:	0.73
sp3 Carbons:	11

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