Structure Database (LMSD)
Common Name
2-tetracosyl-3-hydroxy-40-oxo-41-methyl-henhexacontanoic acid
Systematic Name
2-tetracosyl-3-hydroxy-40-oxo-41-methyl-henhexacontanoic acid
Synonyms
LM ID
LMFA01160094
Formula
Exact Mass
Calculate m/z
1267.30991
Sum Composition
Status
Active
3D model of 2-tetracosyl-3-hydroxy-40-oxo-41-methyl-henhexacontanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Anal Chem, 2001
Pubmed ID:
11575804
Mycobacterium tuberculosis
(#1773)
Actinomycetes
(#1760)
Accurate molecular mass determination of mycolic acids by MALDI-TOF mass spectrometry.,
Anal Chem, 2001
Anal Chem, 2001
Pubmed ID:
11575804
String Representations
InChiKey (Click to copy)
OXQQFKCAINHNMF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C86H170O4/c1-4-6-8-10-12-14-16-18-20-22-24-25-40-43-47-51-55-59-63-67-71-75-79-83(86(89)90)85(88)81-77-73-69-65-61-57-53-49-45-42-39-37-35-33-31-29-27-26-28-30-32-34-36-38-41-44-48-52-56-60-64-68-72-76-80-84(87)82(3)78-74-70-66-62-58-54-50-46-23-21-19-17-15-13-11-9-7-5-2/h82-83,85,88H,4-81H2,1-3H3,(H,89,90)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCCCC)C)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
90
Rings
0
Aromatic Rings
0
Rotatable Bonds
82
Van der Waals Molecular Volume
1526.24
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
31.01
Molar Refractivity
403.29
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Created at
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Updated at
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