Structure Database (LMSD)

OH OH O
Common Name
R. ruber mycolic acid
Systematic Name
3-hydroxy-2-tetradecyldotriacontanoic acid
Synonyms
  • R. ruber mycolic acid (C46)
  • mycolic acid (C46)
LM ID
LMFA01160025
Formula
C46H92O3
Exact Mass
Calculate m/z
692.704645
Sum Composition
FA 46:0;O
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
DKXQWQBYCTXRSN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C46H92O3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45(47)44(46(48)49)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h44-45,47H,3-43H2,1-2H3,(H,48,49)
SMILES (Click to copy)
C(CCCCCCCCCCCCC)CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)O)O

References

Other Databases

CHEBI ID
60923
PubChem CID
21524386

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 828.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 16.37
Molar Refractivity 218.29

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Created at
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Updated at
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