Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-36,37-epoxy-38-methyl-octapentacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-36,37-epoxy-38-methyl-octapentacontanoic acid
Synonyms
LM ID
LMFA01160118
Status
Active
Exact Mass
Calculate m/z
1197.23166
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VRNYJRXQSXUQEU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C81H160O4/c1-4-6-8-10-12-14-16-18-20-22-24-37-41-45-49-53-57-61-65-69-73-77(81(83)84)78(82)74-70-66-62-58-54-50-46-42-38-35-33-31-29-27-25-26-28-30-32-34-36-39-43-47-51-55-59-63-67-71-75-79-80(85-79)76(3)72-68-64-60-56-52-48-44-40-23-21-19-17-15-13-11-9-7-5-2/h76-80,82H,4-75H2,1-3H3,(H,83,84)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

References

Reference
Accurate Molecular Mass Determination of Mycolic Acids by MALDI-TOF Mass Spectrometry. Françoise Laval, Marie-Antoinette Lanéelle, Catherine Déon, Bernard Monsarrat, and Mamadou Daffé. Analytical Chemistry, 2001, Volume 73, Issue 18, pp 4537–4544. DOI: 10.1021/ac0105181.

https://pubs.acs.org/doi/10.1021/ac0105181#

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Accurate molecular mass determination of mycolic acids by MALDI-TOF mass spectrometry.,
Anal Chem, 2001
Pubmed ID: 11575804

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 1
Aromatic Rings 0
Rotatable Bonds 76
Van der Waals Molecular Volume 1430.02
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 29.44
Molar Refractivity 380.27

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Updated at
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