Structure Database (LMSD)

Common Name
2-tetracosyl-3-hydroxy-30-carboxy-triacontanoic acid
Systematic Name
2-tetracosyl-3-hydroxy-30-carboxy-triacontanoic acid
Synonyms
  • 2-tetracosyl-3-hydroxy-1,30-triacontadioic acid
LM ID
LMFA01160128
Formula
C55H108O5
Exact Mass
Calculate m/z
848.819675
Sum Composition
FA 55:1;O3
Status
Curated
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)
VEQJYFLESBINTL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C55H108O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-22-25-28-31-34-37-40-43-46-49-52(55(59)60)53(56)50-47-44-41-38-35-32-29-26-23-20-17-15-14-16-18-21-24-27-30-33-36-39-42-45-48-51-54(57)58/h52-53,56H,2-51H2,1H3,(H,57,58)(H,59,60)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCC(O)=O)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118940

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 998.73
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 18.94
Molar Refractivity 261.80

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Updated at
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