Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28339
Common Name:	alpha-Cubebene
Systematic Name:	(5S,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
RefMet Name:	alpha-Cubebene
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:	XUEHVOLRMXNRKQ-PFNKYVCDSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Cubebane and ivaxillarane sesquiterpenoids [LMPR010344]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)[C@@H]1CC[C@@H](C)C23CC=C(C)[C@@H]2[C@@H]13
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42608159
LIPID MAPS ID:	LMPR0103440001
CHEBI ID:	10224
HMDB ID:	HMDB0036413
EPA CompTox DB:	DTXCID00210703
Marine Natural Products DB:	CMNPD477
Plant Metabolite Hub(Pmhub):	MS000020901

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	228.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	4.27
Molar Refractivity:	64.51
Fraction sp3 Carbons:	0.87
sp3 Carbons:	13

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