Structure Database (LMSD)

O OH O OH
Common Name
2-docosyl-3-hydroxy-32-oxo-33-methyl-henpentacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-32-oxo-33-methyl-henpentacontanoic acid
Synonyms
LM ID
LMFA01160072
Formula
C74H146O4
Exact Mass
Calculate m/z
1099.12211
Sum Composition
FA 74:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Mycolic acids [FA0116]

String Representations

InChiKey (Click to copy)
GWUMTQWXSORZFI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C74H146O4/c1-4-6-8-10-12-14-16-18-20-22-23-32-35-39-43-47-51-55-59-63-67-71(74(77)78)73(76)69-65-61-57-53-49-45-41-37-34-31-29-27-25-24-26-28-30-33-36-40-44-48-52-56-60-64-68-72(75)70(3)66-62-58-54-50-46-42-38-21-19-17-15-13-11-9-7-5-2/h70-71,73,76H,4-69H2,1-3H3,(H,77,78)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Accurate molecular mass determination of mycolic acids by MALDI-TOF mass spectrometry.,
Anal Chem, 2001
Pubmed ID: 11575804

Other Databases

PubChem CID
138454213

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 0
Aromatic Rings 0
Rotatable Bonds 70
Van der Waals Molecular Volume 1318.64
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 26.33
Molar Refractivity 347.89

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Updated at
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