Structure Database (LMSD)

Common Name
3-bromo-2E-nonenoic acid
Systematic Name
3-bromo-2E-nonenoic acid
Synonyms
LM ID
LMFA01090080
Formula
C9H15BrO2
Exact Mass
Calculate m/z
234.025541
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
Bonnemaisonia hamifera (#31369)
Florideophyceae (#2806)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
FSGDUVOQJQYMNR-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C9H15BrO2/c1-2-3-4-5-6-8(10)7-9(11)12/h7H,2-6H2,1H3,(H,11,12)/b8-7+
SMILES (Click to copy)
C(/C=C(/Br)\CCCCCC)(=O)O

Other Databases

CHEBI ID
169656
PubChem CID
56935815

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 195.84
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.32
Molar Refractivity 53.40

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Updated at
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