Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01160029
Common Name2-docosyl-3-hydroxy-tritriaconta-16Z-enoic acid
Systematic Name2-docosyl-3-hydroxy-tritriaconta-16Z-enoic acid
Synonyms-
Exact Mass
830.8455 (neutral)    Calculate m/z:
FormulaC56H110O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID-
InChIKeyZVEGUVJUILUDOX-KTMFPKCZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C56H110O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35
-37-39-41-43-45-47-49-51-53-55(57)54(56(58)59)52-50-48-46-44-42-40-38-36-34-24-2
2-20-18-16-14-12-10-8-6-4-2/h30-31,54-55,57H,3-29,32-53H2,1-2H3,(H,58,59)/b31-30
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SMILESC(CCCC/C=C\CCCCCCCCCCCCCCCCC)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 Atoms59Rings0Aromatic Rings0Rotatable Bonds52
 van der Waals
Molecular Volume
998.45Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP20.05Molar
Refractivity
264.37