Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-pentatriaconta-16Z-enoic acid
Systematic Name
2-eicosyl-3-hydroxy-pentatriaconta-16Z-enoic acid
Synonyms
LM ID
LMFA01160027
Formula
C55H108O3
Exact Mass
Calculate m/z
816.829845
Sum Composition
FA 55:1;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)
IYNRHNGPYQLYOO-KTMFPKCZSA-N
InChi (Click to copy)
InChI=1S/C55H108O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54(56)53(55(57)58)51-49-47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h30-31,53-54,56H,3-29,32-52H2,1-2H3,(H,57,58)/b31-30-
SMILES (Click to copy)
C(CCCC/C=C\CCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454168

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 981.15
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 19.66
Molar Refractivity 259.75

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Created at
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Updated at
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