Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-32,33-epoxy-34-methyl-tetrapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-32,33-epoxy-34-methyl-tetrapentacontanoic acid
Synonyms
LM ID
LMFA01160106
Formula
C75H148O4
Exact Mass
Calculate m/z
1113.13776
Sum Composition
FA 75:1;O2
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)
WHIBQNPMMYCGKP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C75H148O4/c1-4-6-8-10-12-14-16-18-20-22-34-38-42-46-50-54-58-62-66-70(3)74-73(79-74)69-65-61-57-53-49-45-41-37-33-31-29-27-25-24-26-28-30-32-36-40-44-48-52-56-60-64-68-72(76)71(75(77)78)67-63-59-55-51-47-43-39-35-23-21-19-17-15-13-11-9-7-5-2/h70-74,76H,4-69H2,1-3H3,(H,77,78)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118906

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 1
Aromatic Rings 0
Rotatable Bonds 70
Van der Waals Molecular Volume 1326.22
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 27.10
Molar Refractivity 352.56

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Updated at
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