Structure Database (LMSD)

O OH O OH
Common Name
2-tetracosyl-3-hydroxy-46-methoxy-heptatetracontanoic acid
Systematic Name
2-tetracosyl-3-hydroxy-46-methoxy-heptatetracontanoic acid
Synonyms
LM ID
LMFA01160133
Formula
C72H144O4
Exact Mass
Calculate m/z
1073.10646
Sum Composition
FA 72:0;O2
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]

String Representations

InChiKey (Click to copy)
QBJXERZZFOYAJV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C72H144O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-37-40-43-46-49-52-55-58-61-64-67-70(72(74)75)71(73)68-65-62-59-56-53-50-47-44-41-38-35-33-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-34-36-39-42-45-48-51-54-57-60-63-66-69(2)76-3/h69-71,73H,4-68H2,1-3H3,(H,74,75)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Accurate molecular mass determination of mycolic acids by MALDI-TOF mass spectrometry.,
Anal Chem, 2001
Pubmed ID: 11575804

Other Databases

PubChem CID
171118956

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 0
Aromatic Rings 0
Rotatable Bonds 69
Van der Waals Molecular Volume 1286.68
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 26.03
Molar Refractivity 340.41

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Created at
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Updated at
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