Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-46-methoxy-heptatetracontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-46-methoxy-heptatetracontanoic acid
Synonyms
LM ID
LMFA01160131
Formula
C68H136O4
Exact Mass
Calculate m/z
1017.04386
Sum Composition
FA 68:0;O2
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)
AYPMBRDUQVSGEF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C68H136O4/c1-4-5-6-7-8-9-10-11-12-13-39-42-45-48-51-54-57-60-63-66(68(70)71)67(69)64-61-58-55-52-49-46-43-40-37-35-33-31-29-27-25-23-21-19-17-15-14-16-18-20-22-24-26-28-30-32-34-36-38-41-44-47-50-53-56-59-62-65(2)72-3/h65-67,69H,4-64H2,1-3H3,(H,70,71)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118918

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 0
Aromatic Rings 0
Rotatable Bonds 65
Van der Waals Molecular Volume 1217.48
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 24.47
Molar Refractivity 321.94

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Updated at
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