Structure Database (LMSD)

Common Name
Diabolic acid
Systematic Name
15,16-dimethyltriacontanedioic acid
Synonyms
LM ID
LMFA01020404
Formula
C32H62O4
Exact Mass
Calculate m/z
510.46481
Sum Composition
FA 32:1;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]
Branched fatty acids [FA0102]
Dicarboxylic acids [FA0117]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Butyrivibrio sp. (#28121)
Clostridia (#186801)
A new series of long-chain dicarboxylic acids with vicinal dimethyl branching found as major components of the lipids of Butyrivibrio spp.,
Biochem J, 1979
Pubmed ID: 540040

String Representations

InChiKey (Click to copy)
RJCXTLSYTKVXEI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C32H62O4/c1-29(25-21-17-13-9-5-3-7-11-15-19-23-27-31(33)34)30(2)26-22-18-14-10-6-4-8-12-16-20-24-28-32(35)36/h29-30H,3-28H2,1-2H3,(H,33,34)(H,35,36)
SMILES (Click to copy)
C(CCCCCCCCCCCCCC(C)C(C)CCCCCCCCCCCCCC(O)=O)(=O)O

Other Databases

PubChem CID
57495472

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 592.04
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 10.57
Molar Refractivity 153.64

Admin

Created at
-
Updated at
14th May 2021