Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-51-methoxy-dopentacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-51-methoxy-dopentacontanoic acid
Synonyms
LM ID
LMFA01160135
Formula
C76H152O4
Exact Mass
Calculate m/z
1129.16906
Sum Composition
FA 76:0;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)
AEIRXHLOUCIWAN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C76H152O4/c1-4-5-6-7-8-9-10-11-12-13-14-44-47-50-53-56-59-62-65-68-71-74(76(78)79)75(77)72-69-66-63-60-57-54-51-48-45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-49-52-55-58-61-64-67-70-73(2)80-3/h73-75,77H,4-72H2,1-3H3,(H,78,79)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118886

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 0
Aromatic Rings 0
Rotatable Bonds 73
Van der Waals Molecular Volume 1355.88
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 27.59
Molar Refractivity 358.87

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Updated at
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