Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01160020
Common Nameketo meromycolic acid
Systematic Name2-{1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)
cyclopropyl]pentadecyl}tetracosanoic acid
Synonyms-
Exact Mass
1195.2160 (neutral)    Calculate m/z:
FormulaC81H158O4
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 CID71581008
CHEBI ID74248
InChIKeyUABNIVVXQNTSRT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C81H158O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-7
1-78(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)
SMILESC(CCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCC(C(CCCCCCCCCC
CCCCCCCCCCCC)C(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms85Rings1Aromatic Rings0Rotatable Bonds75
 van der Waals
Molecular Volume
1427.38Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP28.52Molar
Refractivity
377.95