Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28236
Common Name:	(-)-alpha-Bisabolol
Systematic Name:	(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
RefMet Name:	alpha-Bisabolol
Synonyms:	[PubChem Synonyms]
Exact Mass:	222.1984 (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:	C15H26O
InChIKey:	RGZSQWQPBWRIAQ-CABCVRRESA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Bisabolane sesquiterpenoids [LMPR010306]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCC[C@@](C)([C@@H]1CC=C(C)CC1)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442343
LIPID MAPS ID:	LMPR0103060001
CHEBI ID:	125
HMDB ID:	HMDB0036197
KEGG ID:	C09621
Chemspider ID:	390796
MetaCyc ID:	CPD-10759
Plant Metabolite Hub(Pmhub):	MS000015954

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