Structure Database (LMSD)

Common Name
Corynomycolic acid
Systematic Name
3-hydroxy-2-tetradecyloctadecanoic acid
Synonyms
  • mycolic acid (C32)
  • synthetic mycolic acid
LM ID
LMFA01050506
Formula
C32H64O3
Exact Mass
Calculate m/z
496.485545
Sum Composition
FA 32:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Corynebacterium diphtheriae (#1717)
Actinomycetes (#1760)
Biosynthesis of corynomycolic acid from two molecules of palmitic acid.,
Nature, 1959
Pubmed ID: 13826789

String Representations

InChiKey (Click to copy)
CUEQHYJSSUSIFI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)
SMILES (Click to copy)
C(CCC)CCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)O)O

Other Databases

CHEBI ID
60916
PubChem CID
12304080

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 585.89
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.91
Molar Refractivity 153.65

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Created at
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Updated at
21st Mar 2024