Structure Database (LMSD)

Common Name
2-tetracosyl-3-hydroxy-51-methoxy-dopentacontanoic acid
Systematic Name
2-tetracosyl-3-hydroxy-51-methoxy-dopentacontanoic acid
Synonyms
LM ID
LMFA01160136
Formula
C78H156O4
Exact Mass
Calculate m/z
1157.20036
Sum Composition
FA 78:0;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)
BFGHNGISFGPNJI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C78H156O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-43-46-49-52-55-58-61-64-67-70-73-76(78(80)81)77(79)74-71-68-65-62-59-56-53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45-48-51-54-57-60-63-66-69-72-75(2)82-3/h75-77,79H,4-74H2,1-3H3,(H,80,81)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118957

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 0
Aromatic Rings 0
Rotatable Bonds 75
Van der Waals Molecular Volume 1390.48
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 28.37
Molar Refractivity 368.11

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Updated at
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