Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-34-carboxy-tetratriacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-34-carboxy-tetratriacontanoic acid
Synonyms
  • 2-docosyl-3-hydroxy-tetratriaconta-1,34-dioic acid
LM ID
LMFA01160126
Formula
C57H112O5
Exact Mass
Calculate m/z
876.850975
Sum Composition
FA 57:1;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)
TYTITJPPDRLFOU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C57H112O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-27-30-33-36-39-42-45-48-51-54(57(61)62)55(58)52-49-46-43-40-37-34-31-28-25-22-20-18-16-14-13-15-17-19-21-23-26-29-32-35-38-41-44-47-50-53-56(59)60/h54-55,58H,2-53H2,1H3,(H,59,60)(H,61,62)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCC(O)=O)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118874

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 0
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1033.33
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 19.72
Molar Refractivity 271.04

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Updated at
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