Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01160027
Common Name2-eicosyl-3-hydroxy-pentatriaconta-16Z-enoic acid
Systematic Name2-eicosyl-3-hydroxy-pentatriaconta-16Z-enoic acid
Synonyms-
Exact Mass
816.8298 (neutral)    Calculate m/z:
FormulaC55H108O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID-
InChIKeyIYNRHNGPYQLYOO-KTMFPKCZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C55H108O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33
-34-36-38-40-42-44-46-48-50-52-54(56)53(55(57)58)51-49-47-45-43-41-39-37-35-22-2
0-18-16-14-12-10-8-6-4-2/h30-31,53-54,56H,3-29,32-52H2,1-2H3,(H,57,58)/b31-30-
SMILESC(CCCC/C=C\CCCCCCCCCCCCCCCCCC)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 Atoms58Rings0Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
981.15Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP19.66Molar
Refractivity
259.75