Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-51-methoxy-dopentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-51-methoxy-dopentacontanoic acid
Synonyms
LM ID
LMFA01160134
Formula
C74H148O4
Exact Mass
Calculate m/z
1101.13776
Sum Composition
FA 74:0;O2
Status
Curated
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)
HJZRBZRCPOQJIE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C74H148O4/c1-4-5-6-7-8-9-10-11-12-13-45-48-51-54-57-60-63-66-69-72(74(76)77)73(75)70-67-64-61-58-55-52-49-46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-50-53-56-59-62-65-68-71(2)78-3/h71-73,75H,4-70H2,1-3H3,(H,76,77)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118919

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 0
Aromatic Rings 0
Rotatable Bonds 71
Van der Waals Molecular Volume 1321.28
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 26.81
Molar Refractivity 349.64

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Updated at
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