Structure Database (LMSD)
Common Name
keto meromycolic acid
Systematic Name
2-{1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl}tetracosanoic acid
Synonyms
LM ID
LMFA01160020
Formula
Exact Mass
Calculate m/z
1195.21601
Sum Composition
Status
Active
3D model of keto meromycolic 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)
UABNIVVXQNTSRT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C81H158O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-78(81(84)85)80(83)73-67-61-55-49-43-37-36-40-46-52-58-64-70-77-74-76(77)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-79(82)75(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h75-78,80,83H,4-74H2,1-3H3,(H,84,85)
SMILES (Click to copy)
C(CCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
85
Rings
1
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
1427.38
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
28.52
Molar Refractivity
377.95
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Created at
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Updated at
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