Structure Database (LMSD)

Common Name
6-Bromo-5E,9Z,13Z-docosatrienoic acid
Systematic Name
6-Bromo-5E,9Z,13Z-docosatrienoic acid
Synonyms
LM ID
LMFA01090104
Formula
C22H37BrO2
Exact Mass
Calculate m/z
412.197691
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stichodactyla helianthus (#6123)
Anthozoa (#6101)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
NAMWJEXZJJYVSY-DONPXYLZSA-N
InChi (Click to copy)
InChI=1S/C22H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)19-16-17-20-22(24)25/h9-10,13-14,19H,2-8,11-12,15-18,20H2,1H3,(H,24,25)/b10-9-,14-13-,21-19+
SMILES (Click to copy)
C(CCC/C=C(/Br)\CC/C=C\CC/C=C\CCCCCCCC)(=O)O

Other Databases

CHEBI ID
186479
PubChem CID
56935825

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 415.46
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.94
Molar Refractivity 113.24

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Updated at
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