Structure Database (LMSD)

Common Name
Nonacosane-1,29-dioic acid
Systematic Name
Nonacosanedioic acid
Synonyms
LM ID
LMFA01170153
Formula
C29H56O4
Exact Mass
Calculate m/z
468.41786
Sum Composition
FA 29:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]

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)
BHZDBSUDGBEJDI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C29H56O4/c30-28(31)26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(32)33/h1-27H2,(H,30,31)(H,32,33)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)(=O)O

Other Databases

PubChem CID
13828363

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 540.14
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.69
Molar Refractivity 139.93

Admin

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