Structure Database (LMSD)
Common Name
keto mycolic acid
Systematic Name
2-{1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid
Synonyms
LM ID
LMFA01160019
Formula
Exact Mass
Calculate m/z
1209.23166
Sum Composition
Status
Active
3D model of keto 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)
TWLOFRDXDXQZKV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)
SMILES (Click to copy)
C(CCCCCCCCC)CCCCCCCCC(C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O)=O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
86
Rings
1
Aromatic Rings
0
Rotatable Bonds
76
Van der Waals Molecular Volume
1444.68
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
28.91
Molar Refractivity
382.57
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Created at
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Updated at
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