Structure Database (LMSD)

Common Name
18,18-dibromo-9E,17-octadecadien-5,7-diynoic acid
Systematic Name
18,18-dibromo-9E,17-octadecadien-5,7-diynoic acid
Synonyms
LM ID
LMFA01090120
Formula
C18H22Br2O2
Exact Mass
Calculate m/z
427.998652
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]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xestospongia muta (#178552)
Demospongiae (#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
BMEOSHPPYQPJIM-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C18H22Br2O2/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,15H,3,5,7,9,11-14,16H2,(H,21,22)/b2-1+
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCCCC/C=C(\Br)/Br)(=O)O

Other Databases

PubChem CID
13846143

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 357.62
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.78
Molar Refractivity 99.82

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Updated at
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