Structure Database (LMSD)

O OH O OH
Common Name
2-docosyl-3-hydroxy-36-oxo-37-methyl-tripentacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-36-oxo-37-methyl-tripentacontanoic acid
Synonyms
LM ID
LMFA01160080
Formula
C76H150O4
Exact Mass
Calculate m/z
1127.15341
Sum Composition
FA 76:1;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)
NERDGSXRPPIOIN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C76H150O4/c1-4-6-8-10-12-14-16-18-20-21-22-35-38-41-45-49-53-57-61-65-69-73(76(79)80)75(78)71-67-63-59-55-51-47-43-40-37-34-32-30-28-26-24-23-25-27-29-31-33-36-39-42-46-50-54-58-62-66-70-74(77)72(3)68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h72-73,75,78H,4-71H2,1-3H3,(H,79,80)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCC)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
171118880

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 0
Aromatic Rings 0
Rotatable Bonds 72
Van der Waals Molecular Volume 1353.24
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 27.11
Molar Refractivity 357.12

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Updated at
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