Structure database (LMSD)

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LM IDLMFA01160039
Common Name2-docosyl-3-hydroxy-heptatriaconta-18Z-enoic acid
Systematic Name2-docosyl-3-hydroxy-heptatriaconta-18Z-enoic acid
Synonyms-
Exact Mass
872.8924 (neutral)    Calculate m/z:
FormulaC59H116O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID-
InChIKeyVQDZZLJPKQXGJX-MVJHLKBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C59H116O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34
-35-36-38-40-42-44-46-48-50-52-54-56-58(60)57(59(61)62)55-53-51-49-47-45-43-41-3
9-37-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,57-58,60H,3-30,33-56H2,1-2H3,(H,61,6
2)/b32-31-
SMILESC(CCCCCC/C=C\CCCCCCCCCCCCCCCCCC)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 Atoms62Rings0Aromatic Rings0Rotatable Bonds55
 van der Waals
Molecular Volume
1050.35Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP21.22Molar
Refractivity
278.22