Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52800
Common Name:	(-)-camphene
Systematic Name:	(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
RefMet Name:	Camphene
Synonyms:	(-)-Comphene; (1S)-2,2-dimethyl-3-methylenebicyclo(2.2.1)heptane; (1S,4R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane; (1S,4R)-camphene; l-camphene [PubChem Synonyms]
Exact Mass:	136.1252 (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:	C10H16
InChIKey:	CRPUJAZIXJMDBK-BDAKNGLRSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	C=C1[C@@H]2CC[C@@H](C2)C1(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440966
CHEBI ID:	89
HMDB ID:	HMDB0059839
MetaCyc ID:	CPD-4921
Plant Metabolite Hub(Pmhub):	MS000015956

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	154.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	3.00
Molar Refractivity:	43.75
Fraction sp3 Carbons:	0.80
sp3 Carbons:	8

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