Structure Database (LMSD)
Common Name
alpha-mycolic acid
Systematic Name
2-(1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl)hexacosanoic acid
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of alpha-mycolic 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
String Representations
InChiKey (Click to copy)
PBYNMDCXAUWQCG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)
SMILES (Click to copy)
C(CCCCCCCCC)CCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
83
Rings
2
Aromatic Rings
0
Rotatable Bonds
73
Van der Waals Molecular Volume
1391.57
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
28.56
Molar Refractivity
370.76
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Created at
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Updated at
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