Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Systematic Name
2-docosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Synonyms
LM ID
LMFA01160098
Formula
C69H136O4
Exact Mass
Calculate m/z
1029.04386
Sum Composition
FA 69:1;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)
RQGXOBSSHVDVRY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C69H136O4/c1-4-6-8-10-12-14-16-18-20-21-22-27-30-33-37-41-45-49-53-57-61-65(69(71)72)66(70)62-58-54-50-46-42-38-34-31-28-25-23-24-26-29-32-35-39-43-47-51-55-59-63-67-68(73-67)64(3)60-56-52-48-44-40-36-19-17-15-13-11-9-7-5-2/h64-68,70H,4-63H2,1-3H3,(H,71,72)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118867

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 1
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1222.42
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 24.76
Molar Refractivity 324.86

Admin

Created at
-
Updated at
-