Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-57-methoxy-octapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-57-methoxy-octapentacontanoic acid
Synonyms
LM ID
LMFA01160137
Formula
C80H160O4
Exact Mass
Calculate m/z
1185.23166
Sum Composition
FA 80:0;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)
CPWIMGWJUQRXQG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C80H160O4/c1-4-5-6-7-8-9-10-11-12-13-51-54-57-60-63-66-69-72-75-78(80(82)83)79(81)76-73-70-67-64-61-58-55-52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-53-56-59-62-65-68-71-74-77(2)84-3/h77-79,81H,4-76H2,1-3H3,(H,82,83)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118920

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 0
Aromatic Rings 0
Rotatable Bonds 77
Van der Waals Molecular Volume 1425.08
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 29.15
Molar Refractivity 377.34

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Updated at
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