Structure Database (LMSD)

Br O Br O
Common Name
Methyl 18,18-dibromo-17-octadecen-5,7-diynoate
Systematic Name
Methyl 18,18-dibromo-17-octadecen-5,7-diynoate
Synonyms
LM ID
LMFA01090090
Formula
C19H26O2Br2
Exact Mass
Calculate m/z
444.029952
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)
JBWUHDWKJDUVAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H26Br2O2/c1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h16H,2-4,6,8,10,12-15,17H2,1H3
SMILES (Click to copy)
C(CCCC#CC#CCCCCCCCC/C=C(/Br)\Br)(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cladonia furcata (#174060)
Lecanoromycetes (#147547)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

PubChem CID
15518454

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 377.56
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.09
Molar Refractivity 104.29

Admin

Created at
-
Updated at
27th Apr 2021