Structure Database (LMSD)

Common Name
2-tetracosyl-3-hydroxy-32-oxo-33-methyl-tripentacontanoic acid
Systematic Name
2-tetracosyl-3-hydroxy-32-oxo-33-methyl-tripentacontanoic acid
Synonyms
LM ID
LMFA01160076
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)
VTTBKAQVHZOKIR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C78H154O4/c1-4-6-8-10-12-14-16-18-20-22-24-25-32-35-39-43-47-51-55-59-63-67-71-75(78(81)82)77(80)73-69-65-61-57-53-49-45-41-37-34-31-29-27-26-28-30-33-36-40-44-48-52-56-60-64-68-72-76(79)74(3)70-66-62-58-54-50-46-42-38-23-21-19-17-15-13-11-9-7-5-2/h74-75,77,80H,4-73H2,1-3H3,(H,81,82)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCCCC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118944

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

Admin

Created at
-
Updated at
-