Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01160044
Common Name2-eicosyl-3-hydroxy-heptatriaconta-20Z-enoic acid
Systematic Name2-eicosyl-3-hydroxy-heptatriaconta-20Z-enoic acid
Synonyms-
Exact Mass
844.8611 (neutral)    Calculate m/z:
FormulaC57H112O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID-
InChIKeyCLQHOQZVWXKLHH-ZIADKAODSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C57H112O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33
-34-35-36-38-40-42-44-46-48-50-52-54-56(58)55(57(59)60)53-51-49-47-45-43-41-39-3
7-22-20-18-16-14-12-10-8-6-4-2/h28-29,55-56,58H,3-27,30-54H2,1-2H3,(H,59,60)/b29
-28-
SMILESC(CCCCCCCC/C=C\CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)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 Atoms60Rings0Aromatic Rings0Rotatable Bonds53
 van der Waals
Molecular Volume
1015.75Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP20.44Molar
Refractivity
268.98