Structure Database (LMSD)

O OH
Common Name
11-Cycloheptylundecanoic acid
Systematic Name
11-Cycloheptylundecanoic acid
Synonyms
LM ID
LMFA01140008
Formula
C18H34O2
Exact Mass
Calculate m/z
282.25588
Sum Composition
FA 18:1
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)
OMZUUGOYASJZKP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)
SMILES (Click to copy)
C1CCCCCC1CCCCCCCCCCC(=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
Alicyclobacillus cycloheptanicus (#1457)
Bacilli (#91061)
No citation found

Other Databases

KEGG ID
C12103
CHEBI ID
29735
PubChem CID
443625

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 322.54
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.94
Molar Refractivity 85.00

Admin

Created at
-
Updated at
29th Jul 2022