RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139971
RefMet name	Cyclohexaneundecanoic acid
Systematic name	11-Cyclohexylundecanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 17:1	View other entries in RefMet with this sum composition
Exact mass	268.240230 (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	C17H32O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1897 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)
InChIKey	WFTPSUGFEZHCGU-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CCCCCC(=O)O)CCCCC1CCCCC1 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 Cyclohexaneundecanoic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Cyclohexaneundecanoic acid
External Links
Pubchem CID	192796
LIPID MAPS	LMFA01140007
ChEBI ID	29736
KEGG ID	C12100
HMDB ID	HMDB0030997
Chemspider ID	167310
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)