Structure Database (LMSD)
Common Name
methoxy mycolic acid
Systematic Name
2-{1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid
Synonyms
LM ID
LMFA01160024
Formula
Exact Mass
Calculate m/z
1225.26296
Sum Composition
Status
Active
3D model of methoxy mycolic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KZLRXNDCHXPYTL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)
SMILES (Click to copy)
C(CCCCCCCCC)CCCCCCCCC(C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O)OC)C
References
Calculated Physicochemical Properties
Heavy Atoms
87
Rings
1
Aromatic Rings
0
Rotatable Bonds
77
Van der Waals Molecular Volume
1464.62
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
29.64
Molar Refractivity
388.87
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Created at
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Updated at
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