Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01160030
Common Name2-docosyl-3-hydroxy-pentatriaconta-16Z-enoic acid
Systematic Name2-docosyl-3-hydroxy-pentatriaconta-16Z-enoic acid
Synonyms-
Exact Mass
858.8768 (neutral)    Calculate m/z:
FormulaC58H114O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID-
InChIKeyWZYRBWLVWSDTCX-KARKAFJISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C58H114O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34
-35-37-39-41-43-45-47-49-51-53-55-57(59)56(58(60)61)54-52-50-48-46-44-42-40-38-3
6-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,56-57,59H,3-31,34-55H2,1-2H3,(H,60,61)/
b33-32-
SMILESC(CCCC/C=C\CCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
StatusActive
ReferencesAccurate Molecular Mass Determination of Mycolic Acids by MALDI-TOF Mass Spectrometry. Françoise Laval, Marie-Antoinette Lanéelle, Catherine Déon, Bernard Monsarrat, and Mamadou Daffé. Analytical Chemistry, 2001, Volume 73, Issue 18, pp 4537–4544. DOI: 10.1021/ac0105181.

https://pubs.acs.org/doi/10.1021/ac0105181#
Calculated physicochemical properties (?):
 Heavy Atoms61Rings0Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1033.05Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP20.83Molar
Refractivity
273.60