Structure Database (LMSD)
Common Name
6-Bromo-5E,9Z,13Z,24Z-octacosatetraenoic acid
Systematic Name
6-Bromo-5E,9Z,13Z,24Z-octacosatetraenoic acid
Synonyms
LM ID
LMFA01090106
Formula
C27H45BrO2
Exact Mass
Calculate m/z
480.260291
Status
Active
3D model of 6-Bromo-5E,9Z,13Z,24Z-octacosatetraenoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Xestospongia
(#2627677)
Demospongiae
(#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Prog Lipid Res, 2002
Pubmed ID:
11958814
String Representations
InChiKey (Click to copy)
JHDZJJWXTCPEHQ-LHICSDSKSA-N
InChi (Click to copy)
InChI=1S/C27H45BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)24-21-22-25-27(29)30/h4-5,14-15,18-19,24H,2-3,6-13,16-17,20-23,25H2,1H3,(H,29,30)/b5-4-,15-14-,19-18-,26-24+
SMILES (Click to copy)
C(CCC/C=C(/Br)\CC/C=C\CC/C=C\CCCCCCCC/C=C\CCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
0
Aromatic Rings
0
Rotatable Bonds
21
Van der Waals Molecular Volume
499.32
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
9.67
Molar Refractivity
136.23
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Updated at
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