Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-57-methoxy-octapentacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-57-methoxy-octapentacontanoic acid
Synonyms
LM ID
LMFA01160138
Formula
C82H164O4
Exact Mass
Calculate m/z
1213.26296
Sum Composition
FA 82:0;O2
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)
GYPOHWBECIPKSP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C82H164O4/c1-4-5-6-7-8-9-10-11-12-13-14-50-53-56-59-62-65-68-71-74-77-80(82(84)85)81(83)78-75-72-69-66-63-60-57-54-51-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-52-55-58-61-64-67-70-73-76-79(2)86-3/h79-81,83H,4-78H2,1-3H3,(H,84,85)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118887

Calculated Physicochemical Properties

Heavy Atoms 86
Rings 0
Aromatic Rings 0
Rotatable Bonds 79
Van der Waals Molecular Volume 1459.68
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 29.93
Molar Refractivity 386.58

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Updated at
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