RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153626
RefMet name	Sorbic acid
Alternative name	FA 6:2(2E,4E)
Systematic name	2E,4E-hexadienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 6:2	View other entries in RefMet with this sum composition
Exact mass	112.052430 (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	C6H8O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	533 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
InChIKey	WSWCOQWTEOXDQX-MQQKCMAXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C/C=C/C(=O)O 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 Sorbic 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 Sorbic acid
External Links
Pubchem CID	643460
LIPID MAPS	LMFA01030100
ChEBI ID	35962
HMDB ID	HMDB0029581
Chemspider ID	558605
EPA CompTox	DTXCID401277
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)