Structure Database (LMSD)
Common Name
alpha-Semegma mycolic acid
Systematic Name
2-docosyl-3-hydroxy-pentapentaconta-21E,36Z-dienoic acid
Synonyms
3D model of alpha-Semegma 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)
OTBHVUMGIGNBIY-FZQKJBIYSA-N
InChi (Click to copy)
InChI=1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/b32-31-,47-46+
SMILES (Click to copy)
OC(=O)C(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
80
Rings
0
Aromatic Rings
0
Rotatable Bonds
72
Van der Waals Molecular Volume
1359.11
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
28.01
Molar Refractivity
361.23
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Created at
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Updated at
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