Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-hentetraconta-20Z-enoic acid
Systematic Name
2-eicosyl-3-hydroxy-hentetraconta-20Z-enoic acid
Synonyms
LM ID
LMFA01160046
Formula
C61H120O3
Exact Mass
Calculate m/z
900.923745
Sum Composition
FA 61:1;O
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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

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)
CNJOHXKRMSXVBH-KARKAFJISA-N
InChi (Click to copy)
InChI=1S/C61H120O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60(62)59(61(63)64)57-55-53-51-49-47-45-43-41-22-20-18-16-14-12-10-8-6-4-2/h32-33,59-60,62H,3-31,34-58H2,1-2H3,(H,63,64)/b33-32-
SMILES (Click to copy)
C(CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454187

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 0
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1084.95
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 22.00
Molar Refractivity 287.45

Admin

Created at
-
Updated at
-