Structure Database (LMSD)

Common Name
2-tetracosyl-3-hydroxy-32-methoxy-33-methyl-henpentacontanoic acid
Systematic Name
2-tetracosyl-3-hydroxy-32-methoxy-33-methyl-henpentacontanoic acid
Synonyms
LM ID
LMFA01160066
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)
LRXCVFCSKICUJS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C76H152O4/c1-5-7-9-11-13-15-17-19-21-22-23-24-31-34-37-41-45-49-53-57-61-65-69-73(76(78)79)74(77)70-66-62-58-54-50-46-42-38-35-32-29-27-25-26-28-30-33-36-39-43-47-51-55-59-63-67-71-75(80-4)72(3)68-64-60-56-52-48-44-40-20-18-16-14-12-10-8-6-2/h72-75,77H,5-71H2,1-4H3,(H,78,79)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454207

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 0
Aromatic Rings 0
Rotatable Bonds 72
Van der Waals Molecular Volume 1355.88
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 27.45
Molar Refractivity 358.80

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Updated at
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