Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01160049
Common Name2-docosyl-3-hydroxy-hentetraconta-20Z-enoic acid
Systematic Name2-docosyl-3-hydroxy-hentetraconta-20Z-enoic acid
Synonyms-
Exact Mass
928.9550 (neutral)    Calculate m/z:
FormulaC63H124O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID-
InChIKeyKDUWCIBLTSVAOQ-YHZPTAEISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C63H124O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34
-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62(64)61(63(65)66)59-57-55-53-5
1-49-47-45-43-41-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,61-62,64H,3-32,35-60H2,1
-2H3,(H,65,66)/b34-33-
SMILESC(CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)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 Atoms66Rings0Aromatic Rings0Rotatable Bonds59
 van der Waals
Molecular Volume
1119.55Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP22.78Molar
Refractivity
296.68