Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28196
Common Name:	2E,6E-farnesol
Systematic Name:	2E,6E-farnesol
RefMet Name:	2E,6E-Farnesol
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:	CRDAMVZIKSXKFV-YFVJMOTDSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Acyclic farnesane sesquiterpenoids [LMPR010301]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	445070
LIPID MAPS ID:	LMPR0103010001
CHEBI ID:	16619
HMDB ID:	HMDB0004305
KEGG ID:	C01126
Chemspider ID:	392816
METLIN ID:	7048
MetaCyc ID:	2-TRANS6-TRANS-FARNESOL
NP-MRD ID(NMR):	NP0043872
Plant Metabolite Hub(Pmhub):	MS000009994

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