RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153691
RefMet name	Chaulmoogric acid
Systematic name	13R-(2-cyclopentenyl)-tridecanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 18:2	View other entries in RefMet with this sum composition
Exact mass	280.240230 (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	C18H32O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1907 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1
InChIKey	XMVQWNRDPAAMJB-KRWDZBQOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CCCCCCC(=O)O)CCCCC[C@H]1C=CCC1 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 Chaulmoogric 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 Chaulmoogric acid
External Links
Pubchem CID	12302887
LIPID MAPS	LMFA01140017
ChEBI ID	27939
KEGG ID	C08282
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)