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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:26:28 UTC
Update Date2023-02-21 17:30:04 UTC
HMDB IDHMDB0060515
Secondary Accession Numbers
  • HMDB60515
Metabolite Identification
Common Nametrans-3-Chloroacrylic acid
Descriptiontrans-3-Chloroacrylic acid belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof. These are compounds containing the enone functional group, with the structure RC(=O)CR'. trans-3-Chloroacrylic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. trans-3-Chloroacrylic acid exists in all living organisms, ranging from bacteria to humans.
Structure
Thumb
Synonyms
ValueSource
trans-3-ChloroacrylateGenerator
3-Chloroacrylic acidHMDB
(e)-3-ChloroacrylateGenerator
Chemical FormulaC3H3ClO2
Average Molecular Weight106.508
Monoisotopic Molecular Weight105.982157047
IUPAC Name(2E)-3-chloroprop-2-enoic acid
Traditional Nametrans-3-chloroacrylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)\C=C\Cl
InChI Identifier
InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
InChI KeyMHMUCYJKZUZMNJ-OWOJBTEDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acids and derivatives
Alternative Parents
Substituents
  • Acrylic acid or derivatives
  • Vinylogous halide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Vinyl chloride
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC06614
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound638124
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
trans-3-Chloroallyl aldehyde + Water → trans-3-Chloroacrylic acid + Hydrogen Iondetails
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidation of long-chain aliphatic aldehydes to fatty acids. Active on a variety of saturated and unsaturated aliphatic aldehydes between 6 and 24 carbons in length. Responsible for conversion of the sphingosine 1-phosphate (S1P) degradation product hexadecenal to hexadecenoic acid.
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Molecular weight:
54847.36
Reactions
trans-3-Chloroallyl aldehyde + Water → trans-3-Chloroacrylic acid + Hydrogen Iondetails
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Reactions
trans-3-Chloroallyl aldehyde + Water → trans-3-Chloroacrylic acid + Hydrogen Iondetails