Showing metabocard for Malondialdehyde (BMDB0006112)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:20:11 UTC
Update Date2020-04-22 15:16:51 UTC
BMDB IDBMDB0006112
Secondary Accession Numbers
  • BMDB06112
Metabolite Identification
Common NameMalondialdehyde
DescriptionMalondialdehyde, also known as 1,3-propanedial or MDA, belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. Based on a literature review a significant number of articles have been published on Malondialdehyde.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-PropanedialChEBI
1,3-PropanedialdehydeChEBI
1,3-PropanedioneChEBI
Malonic aldehydeChEBI
Malonic dialdehydeChEBI
MalonodialdehydeChEBI
MalonyldialdehydeChEBI
MDAChEBI
MDDChEBI
MalonaldehydeHMDB
PropanedialHMDB
Malondialdehyde, sodiumMeSH, HMDB
MalonylaldehydeMeSH, HMDB
Sodium malondialdehydeMeSH, HMDB
MalondialdehydeChEBI
Chemical FormulaC3H4O2
Average Molecular Weight72.0627
Monoisotopic Molecular Weight72.021129372
IUPAC Namepropanedial
Traditional Namemalonaldehyde
CAS Registry Number542-78-9
SMILES
O=CCC=O
InChI Identifier
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2
InChI KeyWSMYVTOQOOLQHP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent1,3-dicarbonyl compounds
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point72 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.1ALOGPS
logP-0.65ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)6.68ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity17.14 m³·mol⁻¹ChemAxon
Polarizability6.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006112
DrugBank IDDB03057
Phenol Explorer Compound IDNot Available
FooDB IDFDB008116
KNApSAcK IDNot Available
Chemspider ID10499
KEGG Compound IDC19440
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMalondialdehyde
METLIN IDNot Available
PubChem Compound10964
PDB IDNot Available
ChEBI ID566274
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available