Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-40-oxo-41-methyl-nonapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-40-oxo-41-methyl-nonapentacontanoic acid
Synonyms
LM ID
LMFA01160087
Formula
C80H158O4
Exact Mass
Calculate m/z
1183.21601
Sum Composition
FA 80:1;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)
JKRURHOUECGVCE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C80H158O4/c1-4-6-8-10-12-14-16-18-20-22-41-45-49-53-57-61-65-69-73-77(80(83)84)79(82)75-71-67-63-59-55-51-47-43-40-38-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-39-42-46-50-54-58-62-66-70-74-78(81)76(3)72-68-64-60-56-52-48-44-21-19-17-15-13-11-9-7-5-2/h76-77,79,82H,4-75H2,1-3H3,(H,83,84)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118917

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 0
Aromatic Rings 0
Rotatable Bonds 76
Van der Waals Molecular Volume 1422.44
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 28.67
Molar Refractivity 375.59

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Updated at
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