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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2020-09-17 21:39:00 UTC
HMDB IDHMDB0001131
Secondary Accession Numbers
  • HMDB01131
Metabolite Identification
Common NameIminoaspartic acid
DescriptionIminoaspartic acid, also known as iminosuccinate or iminoaspartate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Iminoaspartic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Iminoaspartic acid exists in all living species, ranging from bacteria to humans. A succinic acid derivative having an imino group at the 2-position.
Structure
Data?1600378739
Synonyms
ValueSource
IminoaspartateChEBI
IminosuccinateChEBI
Iminosuccinic acidChEBI
alpha-IminosuccinateHMDB
Imino-butanedioateHMDB
Imino-butanedioic acidHMDB
Chemical FormulaC4H5NO4
Average Molecular Weight131.0868
Monoisotopic Molecular Weight131.021857653
IUPAC Name2-iminobutanedioic acid
Traditional Nameiminosuccinic acid
CAS Registry Number79067-61-1
SMILES
OC(=O)CC(=N)C(O)=O
InChI Identifier
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
InChI KeyNMUOATVLLQEYHI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Ketimine
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.26 g/LALOGPS
logP-0.83ALOGPS
logP-0.51ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)2.48ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.81 m³·mol⁻¹ChemAxon
Polarizability10.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9100000000-bf5c48c685bd4d8bc19cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00dl-9330000000-0a7a3a014d87506d9d5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03y0-7900000000-1e7dec8cec535849b8ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00y0-9000000000-ee01d5b059cd84acc52aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-f7639f26eeb1737eca80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-4900000000-48f2522721d80612277bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q0-9600000000-13c57e1870999d070c90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066u-9000000000-142f158a200b457f476fSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
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 IDFDB022443
KNApSAcK IDC00007565
Chemspider ID13628208
KEGG Compound IDC05840
BioCyc IDIMINOASPARTATE
BiGG IDNot Available
Wikipedia LinkIminosuccinic acid
METLIN ID6025
PubChem Compound796
PDB IDNot Available
ChEBI ID50616
Food Biomarker OntologyNot Available
VMH IDIASP
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in oxidoreductase activity
Specific function:
Specifically catalyzes the NAD or NADP-dependent dehydrogenation of L-aspartate to iminoaspartate (By similarity).
Gene Name:
ASPDH
Uniprot ID:
A6ND91
Molecular weight:
18655.255