Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01160019
Common Nameketo mycolic acid
Systematic Name2-{1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)
cyclopropyl]octadecyl}tetracosanoic acid
Synonyms-
Exact Mass
1209.2317 (neutral)    Calculate m/z:
FormulaC82H160O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesBranched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID45266793
CHEBI ID59234
InChIKeyTWLOFRDXDXQZKV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-7
2-79(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)
SMILESC(CCCCCCCCC)CCCCCCCCC(C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC
CCCCCCCC)C(=O)O)O)=O)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms86Rings1Aromatic Rings0Rotatable Bonds76
 van der Waals
Molecular Volume
1444.68Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP28.91Molar
Refractivity
382.57