Structure database (LMSD)

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LM IDLMFA01160021
Common Nameα-mycolic acid
Systematic Name2-(1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)
tetradecyl]cyclopropyl}hexadecyl)hexacosanoic acid
Synonyms-
Exact Mass
1165.2054 (neutral)    Calculate m/z:
FormulaC80H156O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesHydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID45266794
CHEBI ID59235
InChIKeyPBYNMDCXAUWQCG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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(7
5)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)
SMILESC(CCCCCCCCC)CCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC
CCCCCCC)C(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms83Rings2Aromatic Rings0Rotatable Bonds73
 van der Waals
Molecular Volume
1391.57Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP28.56Molar
Refractivity
370.76