Structure Database (LMSD)

Common Name
Heptacosanedioic acid
Systematic Name
Heptacosane-1,27-dioic acid
Synonyms
LM ID
LMFA01170152
Formula
C27H52O4
Exact Mass
Calculate m/z
440.38656
Sum Composition
FA 27:1;O2
Status
Curated
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)
JPUCVAQYQIGVSJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H52O4/c28-26(29)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(30)31/h1-25H2,(H,28,29)(H,30,31)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)(=O)O

Other Databases

PubChem CID
151269

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 505.54
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.91
Molar Refractivity 130.70

Admin

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