Structure Database (LMSD)

Common Name
2-tetracosyl-3-hydroxy-57-methoxy-octapentacontanoic acid
Systematic Name
2-tetracosyl-3-hydroxy-57-methoxy-octapentacontanoic acid
Synonyms
LM ID
LMFA01160139
Formula
C84H168O4
Exact Mass
Calculate m/z
1241.29426
Sum Composition
FA 84:0;O2
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)
PQSDEGMIOCPBPZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C84H168O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-49-52-55-58-61-64-67-70-73-76-79-82(84(86)87)83(85)80-77-74-71-68-65-62-59-56-53-50-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-54-57-60-63-66-69-72-75-78-81(2)88-3/h81-83,85H,4-80H2,1-3H3,(H,86,87)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118958

Calculated Physicochemical Properties

Heavy Atoms 88
Rings 0
Aromatic Rings 0
Rotatable Bonds 81
Van der Waals Molecular Volume 1494.28
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 30.71
Molar Refractivity 395.81

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Updated at
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