Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB000387
Identification
Name: N-Succinyl-L-glutamate
Description:N-succinyl-L-glutamate is a member of the chemical class known as Tricarboxylic Acids and Derivatives. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof).
Structure
Thumb
Synonyms:
  • (2S)-2-(3-Carboxypropanoylamino)pentanedioate
  • (2S)-2-(3-Carboxypropanoylamino)pentanedioic acid
  • N-(3-Carboxy-1-oxopropyl)-L-glutamate
  • N-(3-Carboxy-1-oxopropyl)-L-glutamic acid
  • N-(3-Carboxypropanoyl)-L-glutamate
  • N-(3-Carboxypropanoyl)-L-glutamic acid
  • N-Succinyl-L-glutamate
  • N-Succinyl-L-glutamic acid
  • N2-Succinyl-L-glutamate
  • N2-Succinyl-L-glutamic acid
  • N2SucGlu
Chemical Formula: C9H13NO7
Average Molecular Weight: 247.202
Monoisotopic Molecular Weight: 247.069201775
InChI Key: JCNBNOQGFSXOML-YFKPBYRVSA-N
InChI:InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1
CAS number: 33981-72-5
IUPAC Name:(2S)-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanedioic acid
Traditional IUPAC Name: (2S)-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanedioic acid
SMILES:[H][C@@](CCC(O)=O)(N=C(O)CCC(O)=O)C(O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as n-acyl-aliphatic-alpha amino acids. These are alpha amino acids carrying a N-acylated aliphatic chain.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent N-acyl-aliphatic-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-aliphatic-alpha amino acid
  • Tricarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-3
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility3.14 mg/mLALOGPS
logP-0.85ALOGPS
logP-0.47ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)0.84ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area144.49 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity52.15 m3·mol-1ChemAxon
Polarizability22.53 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0590000000-ebe91de18d9a13576482View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1920000000-04055e114394019572baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-4900000000-5ac305c8b35ebfcea7feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f92-0390000000-1e084f5ccc7f66af594dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f9t-1950000000-a69e9382c74d06f7a926View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ktg-9600000000-8fdcfa4137ac9ab7a2b0View in MoNA
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
  • van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID48957
HMDB IDNot Available
Pubchem Compound ID440847
Kegg IDC05931
ChemSpider ID389689
Wikipedia IDNot Available
BioCyc IDNot Available