Showing metabocard for Glutaminylserine (BMDB0063859)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:26:43 UTC
Update Date2020-04-22 15:55:34 UTC
BMDB IDBMDB0063859
Secondary Accession Numbers
  • BMDB63859
Metabolite Identification
Common NameGlutaminylserine
DescriptionGlutaminylserine, also known as Q-S or H-GLN-ser-OH, 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 very few articles have been published on Glutaminylserine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
H-GLN-Ser-OHChEBI
L-GLN-L-SerChEBI
Q-SChEBI
Q-S DipeptideChEBI
QSChEBI
QS DipeptideChEBI
GLN-SerHMDB
L-Glutaminyl-L-serineHMDB
N-GlutaminylserineHMDB
N-L-Glutaminyl-L-serineHMDB
Glutaminyl-serineHMDB
Glutamine serine dipeptideHMDB
Glutamine-serine dipeptideHMDB
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-hydroxypropanoateHMDB
GlutaminylserineHMDB
Chemical FormulaC8H15N3O5
Average Molecular Weight233.224
Monoisotopic Molecular Weight233.101170595
IUPAC Name(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxypropanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O
InChI Identifier
InChI=1S/C8H15N3O5/c9-4(1-2-6(10)13)7(14)11-5(3-12)8(15)16/h4-5,12H,1-3,9H2,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1
InChI KeyUKKNTTCNGZLJEX-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
  • Glutamine 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
  • Beta-hydroxy acid
  • Fatty acyl
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Amino acid
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary alcohol
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-3.4ALOGPS
logP-5.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.74 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.95 m³·mol⁻¹ChemAxon
Polarizability22.09 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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-1590000000-b4e95b806826da60c0bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fsj-7920000000-96e8638eeb2771fa6c7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-67277df8b4dcf9a84221View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0490000000-276795e292d900dea4e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h2u-4940000000-d15d265dbcd973c41922View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-cbe9dc6d5c04ba360715View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1590000000-abf3776030c306d3fd0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgr-9400000000-43baffe679a87a4d8625View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5i-9100000000-119c32c78be8618b3abeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0390000000-f59f8f36772a7cb4aa09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fml-5900000000-2d3b361e210a0ef174e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9000000000-09aee786d8767930f19eView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028806
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111852
KNApSAcK IDNot Available
Chemspider ID57562208
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54357903
PDB IDNot Available
ChEBI ID157840
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available