RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0134984
RefMet name	3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid
Systematic name	3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 12:4;O3	View other entries in RefMet with this sum composition
Exact mass	240.099775 (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	C12H16O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1921 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey	WMCQWXZMVIETAO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCc1c(C)c(c(CCC(=O)O)o1)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	Heterocyclic FA
Distribution of 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic 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 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid
External Links
Pubchem CID	123979
LIPID MAPS	LMFA01150004
ChEBI ID	41254
HMDB ID	HMDB0061112
Spectral data for 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic 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)