Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1124
Common Name:	Geranic acid
Systematic Name:	3,7-Dimethyl-2E,6-octadienoic acid
RefMet Name:	Geranic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	168.1150 (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:	C10H16O2
InChIKey:	ZHYZQXUYZJNEHD-VQHVLOKHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCC/C(=C/C(=O)O)/C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5275520
LIPID MAPS ID:	LMFA01030784
CHEBI ID:	67264
HMDB ID:	HMDB0036103
KEGG ID:	C16461
Chemspider ID:	4439624
MetaCyc ID:	CPD-7618
EPA CompTox DB:	DTXCID8027115
Plant Metabolite Hub(Pmhub):	MS000008165

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