Structure Database (LMSD)
Common Name
18-bromo-8E,17E,19Z-tricosatrien-4,6-diynoic acid
Systematic Name
18-bromo-8E,17E,19Z-tricosatrien-4,6-diynoic acid
Synonyms
LM ID
LMFA01090107
Formula
C23H31BrO2
Exact Mass
Calculate m/z
418.150741
Status
Active
3D model of 18-bromo-8E,17E,19Z-tricosatrien-4,6-diynoic 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
Phakellia carduus
(#1161168)
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)
PCGVSAVRGNUUGL-BSFLTSGKSA-N
InChi (Click to copy)
InChI=1S/C23H31BrO2/c1-2-3-16-19-22(24)20-17-14-12-10-8-6-4-5-7-9-11-13-15-18-21-23(25)26/h5,7,16,19-20H,2-4,6,8,10,12,14,17-18,21H2,1H3,(H,25,26)/b7-5+,19-16-,22-20+
SMILES (Click to copy)
C(CCC#CC#C/C=C/CCCCCCC/C=C(/Br)\C=C/CCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
422.20
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.78
Molar Refractivity
114.94
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Created at
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Updated at
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