Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-40-methoxy-41-methyl-nonapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-40-methoxy-41-methyl-nonapentacontanoic acid
Synonyms
LM ID
LMFA01160060
Formula
C81H162O4
Exact Mass
Calculate m/z
1199.24731
Sum Composition
FA 81:0;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]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Methoxy fatty acids [FA0108]

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)
OUDCKFTWDOPMIE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C81H162O4/c1-5-7-9-11-13-15-17-19-21-23-42-46-50-54-58-62-66-70-74-78(81(83)84)79(82)75-71-67-63-59-55-51-47-43-40-38-36-34-32-30-28-26-24-25-27-29-31-33-35-37-39-41-44-48-52-56-60-64-68-72-76-80(85-4)77(3)73-69-65-61-57-53-49-45-22-20-18-16-14-12-10-8-6-2/h77-80,82H,5-76H2,1-4H3,(H,83,84)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454201

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 0
Aromatic Rings 0
Rotatable Bonds 77
Van der Waals Molecular Volume 1442.38
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 29.40
Molar Refractivity 381.89

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Updated at
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