Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-40-methoxy-41-methyl-henhexacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-40-methoxy-41-methyl-henhexacontanoic acid
Synonyms
LM ID
LMFA01160061
Formula
C83H166O4
Exact Mass
Calculate m/z
1227.27861
Sum Composition
FA 83:0;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)
VPJWYBRKWWJDNN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C83H166O4/c1-5-7-9-11-13-15-17-19-21-23-43-47-51-55-59-63-67-71-75-79(3)82(87-4)78-74-70-66-62-58-54-50-46-42-40-38-36-34-32-30-28-26-25-27-29-31-33-35-37-39-41-45-49-53-57-61-65-69-73-77-81(84)80(83(85)86)76-72-68-64-60-56-52-48-44-24-22-20-18-16-14-12-10-8-6-2/h79-82,84H,5-78H2,1-4H3,(H,85,86)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454202

Calculated Physicochemical Properties

Heavy Atoms 87
Rings 0
Aromatic Rings 0
Rotatable Bonds 79
Van der Waals Molecular Volume 1476.98
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 30.18
Molar Refractivity 391.12

Admin

Created at
-
Updated at
-