Structure Database (LMSD)

Common Name
11-Cyclohexylundecanoic acid
Systematic Name
11-Cyclohexylundecanoic acid
Synonyms
LM ID
LMFA01140007
Formula
C17H32O2
Exact Mass
Calculate m/z
268.24023
Sum Composition
FA 17:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
WFTPSUGFEZHCGU-UHFFFAOYSA-N
InChi (Click to copy)
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)
SMILES (Click to copy)
C1CC(CCCCCCCCCCC(=O)O)CCC1

References

Reference
Netherlands Institute for Sea Research (NIOZ) MBT database
Comments
Submitted by Henry Boumann, Netherlands

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Curtobacterium pusillum (#69373)
Actinomycetia (#1760)
Occurrence of ω-cyclohexyl fatty acids in Curtobacterium pusillum strains,
J Gen App Micro, 1981
Bos taurus (#9913)
Mammalia (#40674)
Isolation of 11-cyclohexylundecanoic acid from butter.,
J Lipid Res, 1965
Pubmed ID: 5865374

Other Databases

KEGG ID
C12100
HMDB ID
HMDB0030997
CHEBI ID
29736
PubChem CID
192796
PDB ID
11Z

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 305.24
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.55
Molar Refractivity 80.38

Admin

Created at
-
Updated at
15th Jan 2024