Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110124
Identification
Name: N2-succinyl-L-ornithine
Description:A dicarboxylic acid monoanion that is the conjugate base of N2-succinyl-L-ornithine.
Structure
Thumb
Synonyms:
  • N2-succinylornithine
Chemical Formula: C9H15N2O5
Average Molecular Weight: 231.23
Monoisotopic Molecular Weight: 233.1137466666
InChI Key: VWXQFHJBQHTHMK-LURJTMIESA-M
InChI: InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1
CAS number: 899816-95-6
IUPAC Name:(2S)-5-amino-2-(3-carboxypropanamido)pentanoic acid
Traditional IUPAC Name: N(2)-succinyl-L-ornithine
SMILES:C(CCC(C([O-])=O)NC(=O)CCC([O-])=O)[N+]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct Parent N-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-1
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility19.3 mg/mLALOGPS
logP-3.4ALOGPS
logP-4.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.55 m3·mol-1ChemAxon
Polarizability22.77 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • L-arginine degradation II (AST pathway)AST-PWY
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1980000000-48dfa190961bff3d4c04View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-4910000000-147b5d055aa4df15832bView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bu-9300000000-7753e2324c53fb1a9bbfView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1590000000-7220acde23393da31fcdView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03yr-2930000000-54b93844adeb0598b830View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p6-9400000000-2d2a7a13dc540aee65f1View in MoNA
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CAS80102-04-1
    ChEBI58514
    HMDBHMDB01199
    IAF126041816
    KEGGC03415
    PubChem25244550