Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61924
Common Name:	2-methylisoborneol
Systematic Name:	(1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
RefMet Name:	2-Methylisoborneol
Synonyms:	(1R-exo)-1,2,7,7-tetramethylbicyclo(2.2.1)heptan-2-ol; 2-methylisoborneol; MIB; exo-1,2,7,7-tetramethylbicyclo(2.2.1)heptan-2-ol [PubChem Synonyms]
Exact Mass:	168.1514 (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:	C11H20O
InChIKey:	LFYXNXGVLGKVCJ-BOBPJJCASA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC1(C)C2CCC1(C)[C@@](C)(C2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11062802
LIPID MAPS ID:	LMPR0102090066
CHEBI ID:	61987
Plant Metabolite Hub(Pmhub):	MS000027754

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