Structure Database (LMSD)

O OH O OH
Common Name
2-eicosyl-3-hydroxy-36,37-epoxy-38-methyl-octapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-36,37-epoxy-38-methyl-octapentacontanoic acid
Synonyms
LM ID
LMFA01160115
Formula
C79H156O4
Exact Mass
Calculate m/z
1169.20036
Sum Composition
FA 79:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Mycolic acids [FA0116]

String Representations

InChiKey (Click to copy)
HPCQMKQAQAFVPU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C79H156O4/c1-4-6-8-10-12-14-16-18-20-22-38-42-46-50-54-58-62-66-70-74(3)78-77(83-78)73-69-65-61-57-53-49-45-41-37-35-33-31-29-27-25-24-26-28-30-32-34-36-40-44-48-52-56-60-64-68-72-76(80)75(79(81)82)71-67-63-59-55-51-47-43-39-23-21-19-17-15-13-11-9-7-5-2/h74-78,80H,4-73H2,1-3H3,(H,81,82)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Accurate molecular mass determination of mycolic acids by MALDI-TOF mass spectrometry.,
Anal Chem, 2001
Pubmed ID: 11575804

Other Databases

PubChem CID
171118909

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 1
Aromatic Rings 0
Rotatable Bonds 74
Van der Waals Molecular Volume 1395.42
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 28.66
Molar Refractivity 371.03

Admin

Created at
-
Updated at
-