Structure Database (LMSD)

O OH O OH
Common Name
2-docosyl-3-hydroxy-32,33-epoxy-34-methyl-dopentacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-32,33-epoxy-34-methyl-dopentacontanoic acid
Synonyms
LM ID
LMFA01160108
Formula
C75H148O4
Exact Mass
Calculate m/z
1113.13776
Sum Composition
FA 75:1;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)
TVVNGPXWNCBMJX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C75H148O4/c1-4-6-8-10-12-14-16-18-20-22-23-32-35-39-43-47-51-55-59-63-67-71(75(77)78)72(76)68-64-60-56-52-48-44-40-36-33-30-28-26-24-25-27-29-31-34-37-41-45-49-53-57-61-65-69-73-74(79-73)70(3)66-62-58-54-50-46-42-38-21-19-17-15-13-11-9-7-5-2/h70-74,76H,4-69H2,1-3H3,(H,77,78)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)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
171118871

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 1
Aromatic Rings 0
Rotatable Bonds 70
Van der Waals Molecular Volume 1326.22
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 27.10
Molar Refractivity 352.56

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Updated at
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