Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-32-oxo-33-methyl-nonatetracontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-32-oxo-33-methyl-nonatetracontanoic acid
Synonyms
LM ID
LMFA01160068
Formula
C70H138O4
Exact Mass
Calculate m/z
1043.05951
Sum Composition
FA 70:1;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)
KROKDWVVUKMZFP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C70H138O4/c1-4-6-8-10-12-14-16-18-20-21-32-35-39-43-47-51-55-59-63-67(70(73)74)69(72)65-61-57-53-49-45-41-37-34-31-29-27-25-23-22-24-26-28-30-33-36-40-44-48-52-56-60-64-68(71)66(3)62-58-54-50-46-42-38-19-17-15-13-11-9-7-5-2/h66-67,69,72H,4-65H2,1-3H3,(H,73,74)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454209

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 0
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 1249.44
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 24.77
Molar Refractivity 329.42

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Updated at
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