Structure Database (LMSD)

Common Name
13-Cycloheptyltridecanoic acid
Systematic Name
13-Cycloheptyltridecanoic acid
Synonyms
  • omega-cycloheptyltridecanoic acid
LM ID
LMFA01140093
Formula
C20H38O2
Exact Mass
Calculate m/z
310.28718
Sum Composition
FA 20:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Alicyclobacillus cycloheptanicus (#1457)
Bacilli (#91061)
Three new omega-cycloheptyl fatty acids from Alicyclobacillus cycloheptanicus and their biosynthetic interrelationships.,
J Nat Prod, 1995
Pubmed ID: 7623036

String Representations

InChiKey (Click to copy)
AROTXGMGHUCMKW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H38O2/c21-20(22)18-14-8-6-4-2-1-3-5-7-11-15-19-16-12-9-10-13-17-19/h19H,1-18H2,(H,21,22)
SMILES (Click to copy)
C1CCCCCC1CCCCCCCCCCCCC(=O)O

Other Databases

PubChem CID
23498410

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 357.14
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.72
Molar Refractivity 94.23

Admin

Created at
23rd Apr 2020
Updated at
29th Jul 2022