Structure Database (LMSD)

Common Name
13,14-dimethyloctacosanedioic acid
Systematic Name
13,14-dimethyloctacosanedioic acid
Synonyms
LM ID
LMFA01170150
Formula
C30H58O4
Exact Mass
Calculate m/z
482.43351
Sum Composition
FA 30:1;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
Thermotoga maritima (#2336)
Thermotogae (#188708)
Unusual fatty acid compositions of the hyperthermophilic archaeon Pyrococcus furiosus and the bacterium Thermotoga maritima.,
J Bacteriol, 1997
Pubmed ID: 9098079

String Representations

InChiKey (Click to copy)
BWSMSGXFEDFDNR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H58O4/c1-27(23-19-15-11-7-4-3-5-9-13-17-21-25-29(31)32)28(2)24-20-16-12-8-6-10-14-18-22-26-30(33)34/h27-28H,3-26H2,1-2H3,(H,31,32)(H,33,34)
SMILES (Click to copy)
CC(C(CCCCCCCCCCCC(O)=O)C)CCCCCCCCCCCCCC(O)=O

Other Databases

PubChem CID
57495473

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 557.44
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.79
Molar Refractivity 144.41

Admin

Created at
11th Aug 2020
Updated at
28th Jan 2021