Structure Database (LMSD)

OH O I
Common Name
3-iodo-2E-acrylic acid
Systematic Name
3-iodo-2E-propenoic acid
Synonyms
LM ID
LMFA01090137
Formula
C3H3IO2
Exact Mass
Calculate m/z
197.917782
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
IBFDLVHJHUMSAC-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
SMILES (Click to copy)
C(/C=C/I)(=O)O

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

Other Databases

CHEBI ID
165394
PubChem CID
638126

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 98.04
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.02
Molar Refractivity 30.80

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Updated at
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