(R)-methylmalonate-semialdehyde (PAMDB110709)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110709
Identification
Name: (R)-methylmalonate-semialdehyde
Description:Not Available
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (R)-2-methyl-3-oxopropanoate
  • (R)-ch3-malonate-semialdehyde
Chemical Formula: C4H5O3
Average Molecular Weight: 102.0316940589
Monoisotopic Molecular Weight: 102.0316940589
InChI Key: VOKUMXABRRXHAR-GSVOUGTGSA-M
InChI: InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC([CH]=O)C(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound 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.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent 1,3-dicarbonyl compounds
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aldehyde
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • 3-oxo monocarboxylic acid anion (CHEBI:57700)
  • methylmalonate semialdehyde (CPD-12177)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer46173310 PubChem
Molecular Weight101.081 g/molPubChem
XLogP3-AA0.6 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count3 PubChem
Rotatable Bond Count1 PubChem
Exact Mass101.024 g/molPubChem
Monoisotopic Mass101.024 g/molPubChem
Topological Polar Surface Area57.2 A^2PubChem
Heavy Atom Count7 PubChem
Formal Charge-1 PubChem
Complexity81.4 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count1 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PubChem46173310