Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55516
Common Name:	Farnesoic acid
Systematic Name:	3,7,11-trimethyldodeca-2,6,10-trienoic acid
RefMet Name:	Farnesoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	236.1776 (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:	C15H24O2
InChIKey:	WJHFZYAELPOJIV-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C15 isoprenoids
SMILES:	CC(=CCCC(=CCCC(=CC(=O)O)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:	5275507
CHEBI ID:	36969
HMDB ID:	HMDB0252169
Plant Metabolite Hub(Pmhub):	MS000025192
PhytoHub ID:	PHUB000942

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