Structure database (LMSD)

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LM IDLMFA01090017
Common Name6-bromo-5E,9Z-hexacosadienoic acid
Systematic Name6-bromo-5E,9Z-hexacosadienoic acid
Synonyms-
Exact Mass
470.2759 (neutral)    Calculate m/z:
FormulaC26H47BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103]
LIPIDAT ID2399
PubChem CID5312950
InChIKeyIIPLCJVYXLOVIW-GNDNDAELSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H47BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(27)23
-20-21-24-26(28)29/h17-18,23H,2-16,19-22,24H2,1H3,(H,28,29)/b18-17-,25-23-
SMILESC(CCC/C=C(\Br)/CC/C=C\CCCCCCCCCCCCCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings0Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
487.30Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP9.73Molar
Refractivity
131.80