Structure Database (LMSD)

O Br O
Common Name
Methyl 18-bromo-9E,17E-octadecadien-5,7,15-triynoate
Systematic Name
Methyl 18-bromo-9E,17E-octadecadien-5,7,15-triynoate
Synonyms
LM ID
LMFA01090125
Formula
C19H21O2Br
Exact Mass
Calculate m/z
360.072491
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)
NJEMPHLDPZLATA-GSQCLYJKSA-N
InChi (Click to copy)
InChI=1S/C19H21BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2+,18-16+
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCCC#C/C=C/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
23427691

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 350.36
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.37
Molar Refractivity 94.87

Admin

Created at
-
Updated at
27th Apr 2021