Structure Database (LMSD)

Common Name
Mycolipenic acid (C27)
Systematic Name
2,4S,6S-trimethyl-2E-tetracosenoic acid
Synonyms
  • Micolipodienoic acid
LM ID
LMFA01020337
Formula
C27H52O2
Exact Mass
Calculate m/z
408.39673
Sum Composition
FA 27:1
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]
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)
SJZUAPDAKBPNQS-JSMKFMQKSA-N
InChi (Click to copy)
InChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/b26-23+/t24-,25-/m0/s1
SMILES (Click to copy)
C(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
46176643

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 487.96
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.33
Molar Refractivity 128.50

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Updated at
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