Structure Database (LMSD)
Common Name
Methyl 16,18-dibromo-15Z,17E-octadecadien-5,7-diynoate
Systematic Name
Methyl 16,18-dibromo-15Z,17E-octadecadien-5,7-diynoate
Synonyms
LM ID
LMFA01090089
Formula
C19H24O2Br2
Exact Mass
Calculate m/z
442.014302
Status
Active
3D model of Methyl 16,18-dibromo-15Z,17E-octadecadien-5,7-diynoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GBWKQJGRPRQCAJ-WUWWXPNFSA-N
InChi (Click to copy)
InChI=1S/C19H24Br2O2/c1-23-19(22)15-13-11-9-7-5-3-2-4-6-8-10-12-14-18(21)16-17-20/h14,16-17H,2,4,6,8,10-13,15H2,1H3/b17-16+,18-14-
SMILES (Click to copy)
C(CCCC#CC#CCCCCCC/C=C(\Br)/C=C/Br)(=O)OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lecanora frustulosa
(#1740662)
Lecanoromycetes
(#147547)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Prog Lipid Res, 2002
Pubmed ID:
11958814
Other Databases
PubChem CID
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