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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2017-12-07 01:23:14 UTC
HMDB IDHMDB0001199
Secondary Accession Numbers
  • HMDB01199
Metabolite Identification
Common NameN2-Succinyl-L-ornithine
DescriptionN2-Succinyl-L-ornithine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N2-Succinyl-L-ornithine is soluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, N2-succinyl-L-ornithine is primarily located in the cytoplasm.
Structure
Thumb
Synonyms
ValueSource
(2S)-5-amino-2-(3-carboxypropanoylamino)Pentanoic acidChEBI
(2S)-5-amino-2-(3-carboxypropanoylamino)PentanoateGenerator
N(2)-SuccinylornithineMeSH
Chemical FormulaC9H16N2O5
Average Molecular Weight232.2337
Monoisotopic Molecular Weight232.105921632
IUPAC Name(2S)-5-amino-2-(3-carboxypropanamido)pentanoic acid
Traditional NameN(2)-succinyl-L-ornithine
CAS Registry Number899816-95-6
SMILES
NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O
InChI Identifier
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)/t6-/m0/s1
InChI KeyVWXQFHJBQHTHMK-LURJTMIESA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

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 Solubility19.3 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.55 m³·mol⁻¹ChemAxon
Polarizability22.77 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ff0-9610000000-1af67530deea92b41b8fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0fk9-9503000000-ccfda4708de94e54a1c3View in MoNA
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
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
FoodDB IDFDB022485
KNApSAcK IDNot Available
Chemspider ID113025
KEGG Compound IDC03415
BioCyc IDN2-SUCCINYLORNITHINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6075
PubChem Compound127370
PDB IDSUO
ChEBI ID27574
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available