Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-30-carboxy-triacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-30-carboxy-triacontanoic acid
Synonyms
  • 2-eicosyl-3-hydroxy-1,30-triacontadioic acid
LM ID
LMFA01160122
Formula
C51H100O5
Exact Mass
Calculate m/z
792.757075
Sum Composition
FA 51:1;O3
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]

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)
RZBQJFZXCXYQFY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C51H100O5/c1-2-3-4-5-6-7-8-9-10-11-21-24-27-30-33-36-39-42-45-48(51(55)56)49(52)46-43-40-37-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-35-38-41-44-47-50(53)54/h48-49,52H,2-47H2,1H3,(H,53,54)(H,55,56)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCC(O)=O)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118903

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 929.53
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 17.38
Molar Refractivity 243.34

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Updated at
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