Structure database (LMSD)

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LM IDLMFA01090031
Common Name18-bromo-17E-octadecen-5,7,15-triynoic acid
Systematic Name18-bromo-17E-octadecen-5,7,15-triynoic acid
Synonyms17-Octadecene-5,7,15-triynoic acid, 18-bromo-, (E)-
Exact Mass
348.0725 (neutral)    Calculate m/z:
FormulaC18H21BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
PubChem CID5312954
InChIKeyOXVNISBZKQCMOO-BMRADRMJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h15,1
7H,1-3,5,7,9,12,14,16H2,(H,20,21)/b17-15+
SMILESC(CCCC#CC#CCCCCCCC#C/C=C/Br)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
335.70Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.50Molar
Refractivity
90.58