Structure Database (LMSD)

Common Name
(E)-3-chloroacrylic acid
Systematic Name
3-chloro-2E-propenoic acid
Synonyms
LM ID
LMFA01090071
Formula
C3H3ClO2
Exact Mass
Calculate m/z
105.982158
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)
MHMUCYJKZUZMNJ-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
SMILES (Click to copy)
C(/C=C/Cl)(=O)O

Other Databases

KEGG ID
C06614
HMDB ID
HMDB0060515
PubChem CID
638124

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 87.97
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 0.82
Molar Refractivity 22.63

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