Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-pentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-pentacontanoic acid
Synonyms
LM ID
LMFA01160097
Formula
C71H140O4
Exact Mass
Calculate m/z
1057.07516
Sum Composition
FA 71:1;O2
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]

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)
JPVHBTQDHKGQSF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C71H140O4/c1-4-6-8-10-12-14-16-18-20-22-30-34-38-42-46-50-54-58-62-66(3)70-69(75-70)65-61-57-53-49-45-41-37-33-29-27-25-24-26-28-32-36-40-44-48-52-56-60-64-68(72)67(71(73)74)63-59-55-51-47-43-39-35-31-23-21-19-17-15-13-11-9-7-5-2/h66-70,72H,4-65H2,1-3H3,(H,73,74)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118902

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 1
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 1257.02
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 25.54
Molar Refractivity 334.10

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Updated at
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