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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:55:27 UTC
Update Date2023-02-21 17:29:53 UTC
HMDB IDHMDB0060347
Secondary Accession Numbers
  • HMDB60347
Metabolite Identification
Common Name2-Chloromaleylacetate
Description2-Chloromaleylacetate belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 2-Chloromaleylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2-Chloromaleylacetic acidGenerator
2-Chloromaleylacetate, (e)-isomerHMDB
2-Chloro-4-oxo-(Z)-2-hexenedioic acidHMDB
(2E)-2-Chloro-4-oxohex-2-enedioateGenerator
Chemical FormulaC6H5ClO5
Average Molecular Weight192.554
Monoisotopic Molecular Weight191.982550977
IUPAC Name(2E)-2-chloro-4-oxohex-2-enedioic acid
Traditional Name2-chloromaleylacetate
CAS Registry NumberNot Available
SMILES
OC(=O)CC(=O)\C=C(\Cl)C(O)=O
InChI Identifier
InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+
InChI KeyQOHGUQUQCPIROQ-DAFODLJHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Beta-keto acid
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Halogenated fatty acid
  • Fatty acyl
  • Beta-hydroxy ketone
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Unsaturated fatty acid
  • Acryloyl-group
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Vinylogous halide
  • Alpha,beta-unsaturated ketone
  • Enone
  • Ketone
  • Chloroalkene
  • Haloalkene
  • Carboxylic acid derivative
  • Carboxylic acid
  • Vinyl halide
  • Vinyl chloride
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organochloride
  • Organohalogen 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 IDC00007488
Chemspider IDNot Available
KEGG Compound IDC06329
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9776838
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 hydrolase activity
Specific function:
Cysteine hydrolase. Can convert the prodrug olmesartan medoxomil into its pharmacologically active metabolite olmerstatan, an angiotensin receptor blocker, in liver and intestine. May also activate beta-lactam antibiotics faropenem medoxomil and lenampicillin.
Gene Name:
CMBL
Uniprot ID:
Q96DG6
Molecular weight:
Not Available
Reactions
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide + Water → 2-Chloromaleylacetatedetails