Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-46-methoxy-heptatetracontanoic acid
Systematic Name
2-docosyl-3-hydroxy-46-methoxy-heptatetracontanoic acid
Synonyms
LM ID
LMFA01160132
Formula
C70H140O4
Exact Mass
Calculate m/z
1045.07516
Sum Composition
FA 70:0;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)
JBTOQTAFBBAQBX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C70H140O4/c1-4-5-6-7-8-9-10-11-12-13-14-38-41-44-47-50-53-56-59-62-65-68(70(72)73)69(71)66-63-60-57-54-51-48-45-42-39-36-34-32-30-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-55-58-61-64-67(2)74-3/h67-69,71H,4-66H2,1-3H3,(H,72,73)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118885

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 0
Aromatic Rings 0
Rotatable Bonds 67
Van der Waals Molecular Volume 1252.08
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 25.25
Molar Refractivity 331.17

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Updated at
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