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Showing Compound gamma-Glutamyl-Se-methylselenocysteine (FDB027866)

Record Information
Version1.0
Creation date2011-09-21 01:31:09 UTC
Update date2015-07-21 06:59:15 UTC
Primary IDFDB027866
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namegamma-Glutamyl-Se-methylselenocysteine
DescriptionGamma-Glutamyl-Se-methylselenocysteine, also known as gamma-glutamyl-semc or GGMSC CPD, 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. Gamma-Glutamyl-Se-methylselenocysteine is a very strong basic compound (based on its pKa). Gamma-Glutamyl-Se-methylselenocysteine exists in all living organisms, ranging from bacteria to humans.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
g-Glutamyl-se-methylselenocysteineGenerator
Γ-glutamyl-se-methylselenocysteineGenerator
5-Glutamyl-se-methylselenocysteineHMDB
gamma-Glutamyl-semcHMDB
g-Glutamyl-semcHMDB
Γ-glutamyl-semcHMDB
GGMSC CPDHMDB
Glutamyl-se-methylselenocysteineHMDB
Predicted Properties
PropertyValueSource
Water Solubility31.1 g/LALOGPS
logP-3.1ALOGPS
logP-4.5ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.28ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity66.28 m³·mol⁻¹ChemAxon
Polarizability24.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16N2O5Se
IUPAC name2-amino-4-{[1-carboxy-2-(methylselanyl)ethyl]carbamoyl}butanoic acid
InChI IdentifierInChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChI KeyIEFQLTYCECVOLL-UHFFFAOYSA-N
Isomeric SMILESC[Se]CC(NC(=O)CCC(N)C(O)=O)C(O)=O
Average Molecular Weight311.19
Monoisotopic Molecular Weight312.02244346
Classification
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
  • Gamma-glutamyl alpha-amino acid
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Fatty amide
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Selenoether
  • Organoselenium compound
  • Primary aliphatic amine
  • Primary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSgamma-Glutamyl-Se-methylselenocysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-008c-9740000000-59b05b3c41baff554d50Spectrum
Predicted GC-MSgamma-Glutamyl-Se-methylselenocysteine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9130300000-6ae8a4d0acc8b62f29dcSpectrum
Predicted GC-MSgamma-Glutamyl-Se-methylselenocysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xr-1296000000-1d76833e7a815a1b88072015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02u1-2982000000-41d26e3850f274bc393c2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-aa045eef0147244c51e62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-7497000000-03ab4fa2f97826043d012015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006y-4891000000-d87db74e9334bc8899f62015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9200000000-d18080502bbbf808125a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0029000000-5ac8065da136bd2d4be52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9642000000-640c0404517d357aa62a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-c463593b6c4e06750fb12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0519000000-c64d1d10430502077b7f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-5910000000-7c18554e94b7bb113d022021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-93fde66ebaf182a700082021-09-24View Spectrum
NMRNot Available
ChemSpider ID389629
ChEMBL IDNot Available
KEGG Compound IDC05695
Pubchem Compound ID440760
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB10716
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Gamma-glutamyltranspeptidase 1GGT1P19440
Gamma-glutamyltransferase 7GGT7Q9UJ14
Gamma-glutamyltransferase 6GGT6Q6P531
Gamma-glutamyltransferase 5GGT5P36269
Pathways
NameSMPDB LinkKEGG Link
Selenoamino Acid MetabolismSMP00029 map00450
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference