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Showing Compound N-Succinyl-L,L-2,6-diaminopimelate (FDB028905)

Record Information
Version1.0
Creation date2011-09-21 01:47:05 UTC
Update date2015-07-21 06:59:34 UTC
Primary IDFDB028905
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Succinyl-L,L-2,6-diaminopimelate
DescriptionN-Succinyl-L,L-2,6-diaminopimelate 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-L,L-2,6-diaminopimelate exists in all living organisms, ranging from bacteria to humans. N-Succinyl-L,L-2,6-diaminopimelate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-succinyl-L,L-2,6-diaminopimelate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Succinyl-L,L-2,6-diaminopimelate.
CAS Number26605-36-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility5.8 g/LALOGPS
logP-3.1ALOGPS
logP-3.8ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area167.02 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.98 m³·mol⁻¹ChemAxon
Polarizability27.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H18N2O7
IUPAC name(6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid
InChI IdentifierInChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6?,7-/m0/s1
InChI KeyGLXUWZBUPATPBR-MLWJPKLSSA-N
Isomeric SMILESNC(CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O
Average Molecular Weight290.2698
Monoisotopic Molecular Weight290.11140094
Classification
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
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Amino fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Succinyl-L,L-2,6-diaminopimelate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ukd-7980000000-e443695d136f221c8fcfSpectrum
Predicted GC-MSN-Succinyl-L,L-2,6-diaminopimelate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9303600000-53e79d2abfa0f9ef52ddSpectrum
Predicted GC-MSN-Succinyl-L,L-2,6-diaminopimelate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN-Succinyl-L,L-2,6-diaminopimelate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fs-0290000000-94b59924e5c6f873d3e92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1960000000-f57f28932db38b283c8c2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054k-7900000000-66284b4cc1812fbb9f0c2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-0190000000-fa97ecde1f805141dc722015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00g1-1490000000-777a3c340c9bca9df3ae2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006y-9800000000-f1025c9e017254c3c3562015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0190000000-2b72340d09586ce940a02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1910000000-e4c34aca88cb0711d6e62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-8900000000-b3cbfc02281c4466f2de2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-39bd027060b8d3f96cff2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-2970000000-0ae78022739fec47a2222021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9300000000-79f5f223496e3d1a12742021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC04421
Pubchem Compound ID25202447
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12267
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference