Structure Database (LMSD)

O Br O
Common Name
Methyl (5E,17E)-18-bromo-octadeca-5,17-diene-15-ynoate
Systematic Name
Methyl 18-bromo-octadeca-5E,17E-diene-15-ynoate
Synonyms
LM ID
LMFA01090086
Formula
C19H29O2Br
Exact Mass
Calculate m/z
368.135091
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)
RJHPNNYGRMJAPM-GEFYFZSISA-N
InChi (Click to copy)
InChI=1S/C19H29BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h9,11,16,18H,2-8,10,13,15,17H2,1H3/b11-9+,18-16+
SMILES (Click to copy)
C(CCC/C=C/CCCCCCCCC#C/C=C/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
15518451

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 360.92
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.92
Molar Refractivity 97.79

Admin

Created at
-
Updated at
27th Apr 2021