Structure Database (LMSD)

Common Name
27-Oxooctacosanoic acid
Systematic Name
27-Oxooctacosanoic acid
Synonyms
LM ID
LMFA01060234
Formula
C28H54O3
Exact Mass
Calculate m/z
438.407295
Sum Composition
FA 28:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Legionella pneumophila (#446)
Gammaproteobacteria (#1236)
Identification of 27-oxo-octacosanoic acid and heptacosane-1,27-dioic acid in Legionella pneumophila.,
FEMS Microbiol. Lett, 1992
Pubmed ID: 1426993

String Representations

InChiKey (Click to copy)
HAAQMOLIPYBWGD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C28H54O3/c1-27(29)25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-26-28(30)31/h2-26H2,1H3,(H,30,31)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C)(=O)O

Other Databases

PubChem CID
126844

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 514.05
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 9.41
Molar Refractivity 133.74

Admin

Created at
17th Nov 2020
Updated at
17th Nov 2020