Structure Database (LMSD)

Common Name
29-Oxotriacontanoic acid
Systematic Name
29-Oxotriacontanoic acid
Synonyms
LM ID
LMFA01060235
Formula
C30H58O3
Exact Mass
Calculate m/z
466.438595
Sum Composition
FA 30:1;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)
HSUWQNKUMNAPQN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H58O3/c1-29(31)27-25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h2-28H2,1H3,(H,32,33)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C)(=O)O

Other Databases

PubChem CID
53894554

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 548.65
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 10.19
Molar Refractivity 142.98

Admin

Created at
17th Nov 2020
Updated at
30th Sep 2021