Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-pentatriaconta-16Z-enoic acid
Systematic Name
2-docosyl-3-hydroxy-pentatriaconta-16Z-enoic acid
Synonyms
LM ID
LMFA01160030
Formula
C58H114O3
Exact Mass
Calculate m/z
858.876795
Sum Composition
FA 58:1;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)
WZYRBWLVWSDTCX-KARKAFJISA-N
InChi (Click to copy)
InChI=1S/C58H114O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57(59)56(58(60)61)54-52-50-48-46-44-42-40-38-36-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,56-57,59H,3-31,34-55H2,1-2H3,(H,60,61)/b33-32-
SMILES (Click to copy)
C(CCCC/C=C\CCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454171

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1033.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 20.83
Molar Refractivity 273.60

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Created at
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Updated at
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