Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Synonyms
LM ID
LMFA01160095
Status
Active
Exact Mass
Calculate m/z
1001.01256
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
OTYDYPKEWJATIT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C67H132O4/c1-4-6-8-10-12-14-16-18-20-21-28-31-35-39-43-47-51-55-59-63(67(69)70)64(68)60-56-52-48-44-40-36-32-29-26-24-22-23-25-27-30-33-37-41-45-49-53-57-61-65-66(71-65)62(3)58-54-50-46-42-38-34-19-17-15-13-11-9-7-5-2/h62-66,68H,4-61H2,1-3H3,(H,69,70)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC1OC1C(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 71
Rings 1
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1187.82
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 23.98
Molar Refractivity 315.63

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Updated at
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