Structure Database (LMSD)

Common Name
Mycolipenic acid (C25)
Systematic Name
2,4S,6S-trimethyl-2E-docosenoic acid
Synonyms
LM ID
LMFA01020336
Formula
C25H48O2
Exact Mass
Calculate m/z
380.36543
Sum Composition
FA 25:1
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]
Unsaturated fatty acids [FA0103]

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)
FHYFYGGFILKFMB-RVTQGIHGSA-N
InChi (Click to copy)
InChI=1S/C25H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-23(3)21-24(4)25(26)27/h21-23H,5-20H2,1-4H3,(H,26,27)/b24-21+/t22-,23-/m0/s1
SMILES (Click to copy)
C(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921767

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 453.36
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.55
Molar Refractivity 119.27

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Updated at
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