Structure database (LMSD)

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LM IDLMFA01160026
Common Name2-eicosyl-3-hydroxy-tritriaconta-16Z-enoic acid
Systematic Name2-eicosyl-3-hydroxy-tritriaconta-16Z-enoic acid
Synonyms-
Exact Mass
788.7985 (neutral)    Calculate m/z:
FormulaC53H104O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID-
InChIKeyQZQWRJSFQAJVOZ-ZIADKAODSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C53H104O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34
-36-38-40-42-44-46-48-50-52(54)51(53(55)56)49-47-45-43-41-39-37-35-33-22-20-18-1
6-14-12-10-8-6-4-2/h28-29,51-52,54H,3-27,30-50H2,1-2H3,(H,55,56)/b29-28-
SMILESC(CCCC/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 Atoms56Rings0Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
946.55Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP18.88Molar
Refractivity
250.51