Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-40-oxo-41-methyl-henhexacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-40-oxo-41-methyl-henhexacontanoic acid
Synonyms
LM ID
LMFA01160088
Formula
C82H162O4
Exact Mass
Calculate m/z
1211.24731
Sum Composition
FA 82:1;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)
ATXKNQAUJCDDEZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C82H162O4/c1-4-6-8-10-12-14-16-18-20-22-42-46-50-54-58-62-66-70-74-78(3)80(83)76-72-68-64-60-56-52-48-44-40-38-36-34-32-30-28-26-24-25-27-29-31-33-35-37-39-41-45-49-53-57-61-65-69-73-77-81(84)79(82(85)86)75-71-67-63-59-55-51-47-43-23-21-19-17-15-13-11-9-7-5-2/h78-79,81,84H,4-77H2,1-3H3,(H,85,86)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCCCC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118915

Calculated Physicochemical Properties

Heavy Atoms 86
Rings 0
Aromatic Rings 0
Rotatable Bonds 78
Van der Waals Molecular Volume 1457.04
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 29.45
Molar Refractivity 384.82

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Updated at
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