Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-28,29-epoxy-30-methyl-pentacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-28,29-epoxy-30-methyl-pentacontanoic acid
Synonyms
LM ID
LMFA01160100
Formula
C73H144O4
Exact Mass
Calculate m/z
1085.10646
Sum Composition
FA 73:1;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)
USZVARYXJXNBBQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C73H144O4/c1-4-6-8-10-12-14-16-18-20-22-24-29-33-37-41-45-49-53-57-61-65-69(73(75)76)70(74)66-62-58-54-50-46-42-38-34-30-27-25-26-28-31-35-39-43-47-51-55-59-63-67-71-72(77-71)68(3)64-60-56-52-48-44-40-36-32-23-21-19-17-15-13-11-9-7-5-2/h68-72,74H,4-67H2,1-3H3,(H,75,76)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118869

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 1
Aromatic Rings 0
Rotatable Bonds 68
Van der Waals Molecular Volume 1291.62
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 26.32
Molar Refractivity 343.33

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Updated at
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