Showing metabocard for Iminoaspartic acid (BMDB0001131)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:41:30 UTC
Update Date2020-04-22 15:06:48 UTC
BMDB IDBMDB0001131
Secondary Accession Numbers
  • BMDB01131
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 exists in all living species, ranging from bacteria to plants to humans. Based on a literature review a significant number of articles have been published on Iminoaspartic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001131
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available