RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0073729
RefMet name	Geranic acid
Alternative name	FA 8:2(2E,6);3Me,7Me
Systematic name	3,7-Dimethyl-2E,6-octadienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 10:2	View other entries in RefMet with this sum composition
Exact mass	168.115030 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H16O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1124 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
InChIKey	ZHYZQXUYZJNEHD-VQHVLOKHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCC/C(=C/C(=O)O)/C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Unsaturated FA
Distribution of Geranic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Geranic acid
External Links
Pubchem CID	5275520
LIPID MAPS	LMFA01030784
ChEBI ID	67264
KEGG ID	C16461
HMDB ID	HMDB0036103
Chemspider ID	4439624
MetaCyc ID	CPD-7618
EPA CompTox	DTXCID8027115
PhytoHub DB	PHUB001844
Spectral data for Geranic acid standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)