Structure Database (LMSD)
Common Name
16-bromo-7E,11E,15E-hexadecatrien-5,13-diynoic acid
Systematic Name
16-bromo-7E,11E,15E-hexadecatrien-5,13-diynoic acid
Synonyms
LM ID
LMFA01090112
Formula
C16H17BrO2
Exact Mass
Calculate m/z
320.041191
Status
Active
3D model of 16-bromo-7E,11E,15E-hexadecatrien-5,13-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
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)
ZCXZAAWYVFPLMM-GAQMPSIGSA-N
InChi (Click to copy)
InChI=1S/C16H17BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4-5,7,13,15H,1,3,10,12,14H2,(H,18,19)/b4-2+,7-5+,15-13+
SMILES (Click to copy)
C(CCCC#C/C=C/CC/C=C/C#C/C=C/Br)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
301.10
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.05
Molar Refractivity
82.62
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Created at
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Updated at
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