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
Curated
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
Classification
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
Other Databases
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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