Structure Database (LMSD)
Common Name
Ethyl 16-hydroxy-18-bromo-8E,17E19Z-tricosatrien-4,6-diynoate
Systematic Name
Ethyl 16-hydroxy-18-bromo-8E,17E19Z-tricosatrien-4,6-diynoate
Synonyms
LM ID
LMFA01090109
Formula
C25H35O3Br
Exact Mass
Calculate m/z
462.176956
Status
Active
3D model of Ethyl 16-hydroxy-18-bromo-8E,17E19Z-tricosatrien-4,6-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)
PREFNHDXWDEDCP-KBAUWEJJSA-N
InChi (Click to copy)
InChI=1S/C25H35BrO3/c1-3-5-16-19-23(26)22-24(27)20-17-14-12-10-8-6-7-9-11-13-15-18-21-25(28)29-4-2/h6-7,16,19,22,24,27H,3-5,8,10,12,14,17-18,20-21H2,1-2H3/b7-6+,19-16-,23-22+
SMILES (Click to copy)
C(CCC#CC#C/C=C/CCCCCCC(O)/C=C(/Br)\C=C/CCC)(=O)OCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Phakellia carduus
(#1161168)
Demospongiae
(#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Prog Lipid Res, 2002
Pubmed ID:
11958814
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
465.59
Topological Polar Surface Area
46.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
6.80
Molar Refractivity
126.33
Admin
Created at
-
Updated at
6th Jun 2022