Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28207
Common Name:	(2-trans,6-trans)-farnesal
Systematic Name:	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
RefMet Name:	(2-trans,6-trans)-Farnesal
Synonyms:	(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal; (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienal; (2E,6E)-farnesal; (E,E)-3,7,11-trimethyl-2,6,10-dodecatrienal; 2-trans,6-trans-Farnesal; 2-trans,6-trans-farnesal; E,E-farnesal; trans,trans-2,6-farnesal; trans-farnesal [PubChem Synonyms]
Exact Mass:	220.1827 (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:	C15H24O
InChIKey:	YHRUHBBTQZKMEX-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]
SMILES:	CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5280598
LIPID MAPS ID:	LMPR0103010012
CHEBI ID:	15894
HMDB ID:	HMDB0060356
KEGG ID:	C03461
MetaCyc ID:	2-TRANS6-TRANS-FARNESAL
Plant Metabolite Hub(Pmhub):	MS000017946

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