Structure Database (LMSD)

Common Name
3-bromo-2E-acrylic acid
Systematic Name
3-bromo-2E-propenoic acid
Synonyms
LM ID
LMFA01090075
Formula
C3H3BrO2
Exact Mass
Calculate m/z
149.931641
Status
Active
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
Asparagopsis taxiformis (#260499)
Florideophyceae (#2806)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
POAWTYXNXPEWCO-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
SMILES (Click to copy)
C(/C=C/Br)(=O)O

Other Databases

CHEBI ID
195735
PubChem CID
638125

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 92.04
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 0.98
Molar Refractivity 25.70

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