Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-38-carboxy-tetratriacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-38-carboxy-tetratriacontanoic acid
Synonyms
  • 2-docosyl-3-hydroxy-tetratriaconta-1,38-dioic acid
LM ID
LMFA01160127
Formula
C61H120O5
Exact Mass
Calculate m/z
932.913575
Sum Composition
FA 61:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HATQJKZKPGRYTB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C61H120O5/c1-2-3-4-5-6-7-8-9-10-11-12-28-31-34-37-40-43-46-49-52-55-58(61(65)66)59(62)56-53-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-13-15-17-19-21-23-25-27-30-33-36-39-42-45-48-51-54-57-60(63)64/h58-59,62H,2-57H2,1H3,(H,63,64)(H,65,66)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118881

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1102.53
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 21.28
Molar Refractivity 289.51

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Updated at
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