Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-40-oxo-41-methyl-heptapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-40-oxo-41-methyl-heptapentacontanoic acid
Synonyms
LM ID
LMFA01160086
Formula
C78H154O4
Exact Mass
Calculate m/z
1155.18471
Sum Composition
FA 78:1;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)
NWXXPYGKIUXVTM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C78H154O4/c1-4-6-8-10-12-14-16-18-20-21-40-43-47-51-55-59-63-67-71-75(78(81)82)77(80)73-69-65-61-57-53-49-45-42-39-37-35-33-31-29-27-25-23-22-24-26-28-30-32-34-36-38-41-44-48-52-56-60-64-68-72-76(79)74(3)70-66-62-58-54-50-46-19-17-15-13-11-9-7-5-2/h74-75,77,80H,4-73H2,1-3H3,(H,81,82)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118916

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 0
Aromatic Rings 0
Rotatable Bonds 74
Van der Waals Molecular Volume 1387.84
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 27.89
Molar Refractivity 366.35

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Updated at
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