Showing metabocard for Serylglutamic acid (BMDB0064054)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:38:05 UTC
Update Date2020-04-22 15:56:48 UTC
BMDB IDBMDB0064054
Secondary Accession Numbers
  • BMDB64054
Metabolite Identification
Common NameSerylglutamic acid
DescriptionSerylglutamic acid, also known as L-ser-L-glu or serylglutamate, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on Serylglutamic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-Ser-L-gluChEBI
SEChEBI
Serinyl-glutamateChEBI
Serinyl-glutamic acidGenerator
SerylglutamateGenerator
L-Seryl-L-glutamateHMDB
L-Seryl-L-glutamic acidHMDB
N-L-Seryl-L-glutamateHMDB
N-L-Seryl-L-glutamic acidHMDB
N-SerylglutamateHMDB
N-Serylglutamic acidHMDB
S-e DipeptideHMDB
SE dipeptideHMDB
Ser-gluHMDB
Serine glutamate dipeptideHMDB
Serine glutamic acid dipeptideHMDB
Serine-glutamate dipeptideHMDB
Serine-glutamic acid dipeptideHMDB
SerinylglutamateHMDB
Serinylglutamic acidHMDB
Seryl-glutamateHMDB
Seryl-glutamic acidHMDB
Serylglutamic acidChEBI
Chemical FormulaC8H14N2O6
Average Molecular Weight234.208
Monoisotopic Molecular Weight234.085186179
IUPAC Name(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]pentanedioic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]pentanedioic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1
InChI KeyLAFKUZYWNCHOHT-WHFBIAKZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Glutamic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Alcohol
  • Amine
  • Primary alcohol
  • Primary amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.6ALOGPS
logP-5.1ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)3.14ChemAxon
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.95 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.13 m³·mol⁻¹ChemAxon
Polarizability21.49 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, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02ti-6690000000-53c925531ffd53325f3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9820000000-2787f5f53c7dafbaef5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gvo-9300000000-9c3367aac79045071a6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00m0-0590000000-ccb63572b0af81452584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00rj-3930000000-943b318c1b29fca8b988View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-9400000000-e5cedfbcab4fe9390a7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-017i-0890000000-83cf9647733ffdb0b5fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufr-0900000000-35cd161e777bdb166829View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-4900000000-e1e646059b8aae1e34caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-0890000000-213aa6ddadea625e6eccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ea-9810000000-c5162d10df0e0e389e5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08mu-9000000000-357c149717cb2d2dac4dView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029038
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112046
KNApSAcK IDNot Available
Chemspider ID5386361
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7023503
PDB IDNot Available
ChEBI ID74813
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available