Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-38-carboxy-octatriacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-38-carboxy-octatriacontanoic acid
Synonyms
  • 2-eicosyl-3-hydroxy-octatriaconta-1,38-dioic acid
LM ID
LMFA01160124
Formula
C59H116O5
Exact Mass
Calculate m/z
904.882275
Sum Composition
FA 59:1;O3
Status
Active
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)
SNEOWMFZDUVGEI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C59H116O5/c1-2-3-4-5-6-7-8-9-10-11-29-32-35-38-41-44-47-50-53-56(59(63)64)57(60)54-51-48-45-42-39-36-33-30-27-25-23-21-19-17-15-13-12-14-16-18-20-22-24-26-28-31-34-37-40-43-46-49-52-55-58(61)62/h56-57,60H,2-55H2,1H3,(H,61,62)(H,63,64)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118914

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 0
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1067.93
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 20.50
Molar Refractivity 280.27

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Updated at
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