Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-36,37-epoxy-38-methyl-tetrapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-36,37-epoxy-38-methyl-tetrapentacontanoic acid
Synonyms
LM ID
LMFA01160113
Status
Active
Exact Mass
Calculate m/z
1113.13776
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
DVRKPXZMROPYNH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C75H148O4/c1-4-6-8-10-12-14-16-18-20-21-36-39-43-47-51-55-59-63-67-71(75(77)78)72(76)68-64-60-56-52-48-44-40-37-34-32-30-28-26-24-22-23-25-27-29-31-33-35-38-41-45-49-53-57-61-65-69-73-74(79-73)70(3)66-62-58-54-50-46-42-19-17-15-13-11-9-7-5-2/h70-74,76H,4-69H2,1-3H3,(H,77,78)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)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 79
Rings 1
Aromatic Rings 0
Rotatable Bonds 70
Van der Waals Molecular Volume 1326.22
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 27.10
Molar Refractivity 352.56

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Updated at
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