Structure Database (LMSD)

O Br Br O
Common Name
Methyl 18,18-dibromo-9E,17-octadecadien-5,7-diynoate
Systematic Name
Methyl 18,18-dibromo-9E,17-octadecadien-5,7-diynoate
Synonyms
LM ID
LMFA01090121
Formula
C19H24O2Br2
Exact Mass
Calculate m/z
442.014302
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
XNQDEQWLQKGTCD-NSCUHMNNSA-N
InChi (Click to copy)
InChI=1S/C19H24Br2O2/c1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,16H,4,6,8,10,12-15,17H2,1H3/b3-2+
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCCCC/C=C(\Br)/Br)(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Petrosia (#68563)
Demospongiae (#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

PubChem CID
13846144

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 374.92
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.86
Molar Refractivity 104.20

Admin

Created at
-
Updated at
6th Jun 2022