RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0149935
RefMet name	Aleprolic acid
Systematic name	(2-cyclopenten-1-yl)-carboxylic 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	1912 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1,3,5H,2,4H2,(H,7,8)
InChIKey	MOMBAXHNIPLMSI-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1=CC(CC1)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	Carbocyclic FA
Distribution of Aleprolic 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 Aleprolic acid
External Links
Pubchem CID	549171
LIPID MAPS	LMFA01140022
ChEBI ID	165373
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)