Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-heptatriaconta-16Z-enoic acid
Systematic Name
2-eicosyl-3-hydroxy-heptatriaconta-16Z-enoic acid
Synonyms
LM ID
LMFA01160028
Formula
C57H112O3
Exact Mass
Calculate m/z
844.861147
Sum Composition
FA 57:1;O
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]
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)
XFRBJGNYNFTDGZ-KARKAFJISA-N
InChi (Click to copy)
InChI=1S/C57H112O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56(58)55(57(59)60)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h32-33,55-56,58H,3-31,34-54H2,1-2H3,(H,59,60)/b33-32-
SMILES (Click to copy)
C(CCCC/C=C\CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454169

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1015.75
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 20.44
Molar Refractivity 268.98

Admin

Created at
-
Updated at
-