Structure Database (LMSD)

Common Name
Mycocerosic acid (C26)
Systematic Name
2R,4R-dimethyl-tetracosanoic acid
Synonyms
LM ID
LMFA01020310
Formula
C26H52O2
Exact Mass
Calculate m/z
396.39673
Sum Composition
FA 26:0
Status
Curated
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]

References

Comments
Mycobacterium tuberculosis fatty acids

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetes (#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
Pubmed ID: 21285232

String Representations

InChiKey (Click to copy)
ZGKCSVQTKVOXKZ-JWQCQUIFSA-N
InChi (Click to copy)
InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(2)23-25(3)26(27)28/h24-25H,4-23H2,1-3H3,(H,27,28)/t24-,25-/m1/s1
SMILES (Click to copy)
C([C@H](C)C[C@H](C)CCCCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921742

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 473.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.17
Molar Refractivity 123.98

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Updated at
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