Showing metabocard for N-Succinyl-2-amino-6-ketopimelate (BMDB0012266)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:35:16 UTC
Update Date2020-04-22 15:49:23 UTC
BMDB IDBMDB0012266
Secondary Accession Numbers
  • BMDB12266
Metabolite Identification
Common NameN-Succinyl-2-amino-6-ketopimelate
DescriptionN-Succinyl-2-amino-6-ketopimelate, also known as N-succinyl-2-amino-6-oxo-L-pimelic acid or N-succinyl-L-2-amino-6-oxoheptanedioate, belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-Succinyl-2-amino-6-ketopimelate exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on N-Succinyl-2-amino-6-ketopimelate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-Succinyl-2-amino-6-oxo-L-pimelic acidChEBI
N-Succinyl-epsilon-keto-L-aminopimelic acidChEBI
N-Succinyl-L-2-amino-6-oxoheptanedioateKegg
N-Succinyl-L-2-amino-6-oxopimelateKegg
(S)-2-(Succinylamino)-6-oxoheptanedioateKegg
N-Succinyl-2-amino-6-oxo-L-pimelateGenerator
N-Succinyl-epsilon-keto-L-aminopimelateGenerator
N-Succinyl-L-2-amino-6-oxoheptanedioic acidGenerator
N-Succinyl-L-2-amino-6-oxopimelic acidGenerator
(S)-2-(Succinylamino)-6-oxoheptanedioic acidGenerator
N-Succinyl-2-amino-6-ketopimelic acidGenerator
(2S)-2-(3-carboxypropanamido)-6-OxoheptanedioateHMDB
(2S)-2-(3-carboxypropanamido)-6-Oxoheptanedioic acidHMDB
L-2-succinylamino-6-OxoheptanedioateHMDB
L-2-succinylamino-6-Oxoheptanedioic acidHMDB
N-Succinyl-2-L-amino-6-oxoheptanedioateHMDB
N-Succinyl-2-L-amino-6-oxoheptanedioic acidHMDB
Succinyl-epsilon-keto-alpha-aminopimelateHMDB
Chemical FormulaC11H15NO8
Average Molecular Weight289.2387
Monoisotopic Molecular Weight289.079766461
IUPAC Name(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid
Traditional Name(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1
InChI KeySDVXSCSNVVZWDD-LURJTMIESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-L-alpha-amino acids
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Alpha-keto acid
  • Fatty amide
  • Keto acid
  • Fatty acyl
  • N-acyl-amine
  • Alpha-hydroxy ketone
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxylic acid
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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-0.78ALOGPS
logP-0.55ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)2.78ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area158.07 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity61.57 m³·mol⁻¹ChemAxon
Polarizability25.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
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, Positivesplash10-0006-9880000000-0f0ff4f7e373c0b3162cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00du-9408600000-fd466a0230c24aa5db92View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fkc-0290000000-2cf1a6c8c873c44c176aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdo-1970000000-e6da5433a70177935dddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i3-7900000000-a6e1749a519577b39b0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-007c-0190000000-cfcf85c3db41c68abca2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-009g-1590000000-73abaab210b9727b9f16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5910000000-b01ea1042bed0446bc1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0790000000-d2b9c6f92d7b00453793View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-4930000000-f2f2e3269f8edd762cf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9700000000-787d11c10df4c3cb6d65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-0590000000-2961efd3a4f8e021c893View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-0960000000-6adfe9927596ba357d75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-70678263ddcfe89f4fb6View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012266
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028904
KNApSAcK IDC00007598
Chemspider ID389314
KEGG Compound IDC04462
BioCyc IDN-SUCCINYL-2-AMINO-6-KETOPIMELATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440349
PDB IDNot Available
ChEBI ID35266
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available