Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	124240
Common Name:	methyl farnesoate
Systematic Name:	methyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	250.1933 (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:	C16H26O2
InChIKey:	NWKXNIPBVLQYAB-VDQVFBMKSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Prenol lipids [C0000259]
ClassyFire subclass:	Sesquiterpenoids [C0001550]
SMILES:	CC(=CCC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5275508
CHEMBL ID:	CHEMBL171329
Marine Natural Products DB:	CMNPD3138

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