Structure Database (LMSD)

OH O
Common Name
13-Cyclohexyltridecanoic acid
Systematic Name
13-Cyclohexyltridecanoic acid
Synonyms
LM ID
LMFA01140009
Formula
C19H36O2
Exact Mass
Calculate m/z
296.27153
Sum Composition
FA 19:1
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)
JBTBXKNLITZKLW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H36O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h18H,1-17H2,(H,20,21)
SMILES (Click to copy)
C(CCCC1CCCCC1)CCCCCCCCC(O)=O

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
Alicyclobacillus acidocaldarius (#405212)
Bacilli (#91061)
Omega-cyclohexyl fatty acids in acidophilic thermophilic bacteria. Studies on their presence, structure, and biosynthesis using precursors labeled with stable isotopes and radioisotopes.,
J Biol Chem, 1975
Pubmed ID: 1158890

Other Databases

CHEBI ID
187707
PubChem CID
23498411

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 339.84
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.33
Molar Refractivity 89.61

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Created at
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Updated at
19th Jan 2024