Structure Database (LMSD)

Common Name
2-tetracosyl-3-hydroxy-38-carboxy-octatriacontanoic acid
Systematic Name
2-tetracosyl-3-hydroxy-38-carboxy-octatriacontanoic acid
Synonyms
  • 2-tetracosyl-3-hydroxy-octatriaconta-1,38-dioic acid
LM ID
LMFA01160130
Formula
C63H124O5
Exact Mass
Calculate m/z
960.944875
Sum Composition
FA 63:1;O3
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)
ILVZUGORBDJKHW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C63H124O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-27-30-33-36-39-42-45-48-51-54-57-60(63(67)68)61(64)58-55-52-49-46-43-40-37-34-31-28-25-23-21-19-17-15-14-16-18-20-22-24-26-29-32-35-38-41-44-47-50-53-56-59-62(65)66/h60-61,64H,2-59H2,1H3,(H,65,66)(H,67,68)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118952

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 0
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1137.13
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 22.06
Molar Refractivity 298.74

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Updated at
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