Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:03:32 UTC
Update Date2021-09-14 15:19:01 UTC
HMDB IDHMDB0029061
Secondary Accession Numbers
  • HMDB29061
Metabolite Identification
Common NameThreonylglycine
DescriptionThreonylglycine is a dipeptide composed of threonine and glycine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
Data?1582753371
Synonyms
ValueSource
L-THR-GlyChEBI
TGChEBI
Threoninyl-glycineChEBI
L-ThreoninylglycineHMDB
L-ThreonylglycineHMDB
N-L-ThreoninylglycineHMDB
N-L-ThreonylglycineHMDB
N-ThreoninylglycineHMDB
N-ThreonylglycineHMDB
T-g DipeptideHMDB
TG DipeptideHMDB
THR-GlyHMDB
Threonine glycine dipeptideHMDB
Threonine-glycine dipeptideHMDB
ThreoninylglycineHMDB
Threonyl-glycineHMDB
ThreonylglycineChEBI
Chemical FormulaC6H12N2O4
Average Molecular Weight176.172
Monoisotopic Molecular Weight176.079706874
IUPAC Name2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetic acid
Traditional Name[(2S,3R)-2-amino-3-hydroxybutanamido]acetic acid
CAS Registry Number686-44-2
SMILES
C[C@@H](O)[C@H](N)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C6H12N2O4/c1-3(9)5(7)6(12)8-2-4(10)11/h3,5,9H,2,7H2,1H3,(H,8,12)(H,10,11)/t3-,5+/m1/s1
InChI KeyBIYXEUAFGLTAEM-WUJLRWPWSA-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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid salt
  • Amino acid
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic salt
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary amine
  • Amine
  • Alcohol
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.58Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility74.9 g/LALOGPS
logP-3ALOGPS
logP-4.6ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)3.56ChemAxon
pKa (Strongest Basic)7.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.26 m³·mol⁻¹ChemAxon
Polarizability16.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.92130932474
DeepCCS[M-H]-136.52630932474
DeepCCS[M-2H]-171.21730932474
DeepCCS[M+Na]+145.67630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThreonylglycineC[C@@H](O)[C@H](N)C(=O)NCC(O)=O2821.3Standard polar33892256
ThreonylglycineC[C@@H](O)[C@H](N)C(=O)NCC(O)=O1577.5Standard non polar33892256
ThreonylglycineC[C@@H](O)[C@H](N)C(=O)NCC(O)=O1947.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Threonylglycine,1TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)NCC(=O)O1697.7Semi standard non polar33892256
Threonylglycine,1TMS,isomer #2C[C@@H](O)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C1725.6Semi standard non polar33892256
Threonylglycine,1TMS,isomer #3C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O1700.1Semi standard non polar33892256
Threonylglycine,1TMS,isomer #4C[C@@H](O)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C1726.1Semi standard non polar33892256
Threonylglycine,2TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C1775.8Semi standard non polar33892256
Threonylglycine,2TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O1788.3Semi standard non polar33892256
Threonylglycine,2TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C1755.7Semi standard non polar33892256
Threonylglycine,2TMS,isomer #4C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C1797.5Semi standard non polar33892256
Threonylglycine,2TMS,isomer #5C[C@@H](O)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1720.2Semi standard non polar33892256
Threonylglycine,2TMS,isomer #6C[C@@H](O)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1869.0Semi standard non polar33892256
Threonylglycine,2TMS,isomer #7C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C1773.9Semi standard non polar33892256
Threonylglycine,3TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C1849.1Semi standard non polar33892256
Threonylglycine,3TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C1837.2Standard non polar33892256
Threonylglycine,3TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1785.0Semi standard non polar33892256
Threonylglycine,3TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1887.2Standard non polar33892256
Threonylglycine,3TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1930.1Semi standard non polar33892256
Threonylglycine,3TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1853.2Standard non polar33892256
Threonylglycine,3TMS,isomer #4C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C1821.1Semi standard non polar33892256
Threonylglycine,3TMS,isomer #4C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C1871.2Standard non polar33892256
Threonylglycine,3TMS,isomer #5C[C@@H](O)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1912.0Semi standard non polar33892256
Threonylglycine,3TMS,isomer #5C[C@@H](O)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1884.9Standard non polar33892256
Threonylglycine,3TMS,isomer #6C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1799.7Semi standard non polar33892256
Threonylglycine,3TMS,isomer #6C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1848.1Standard non polar33892256
Threonylglycine,3TMS,isomer #7C[C@@H](O)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1901.1Semi standard non polar33892256
Threonylglycine,3TMS,isomer #7C[C@@H](O)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1930.9Standard non polar33892256
Threonylglycine,4TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1963.9Semi standard non polar33892256
Threonylglycine,4TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1950.9Standard non polar33892256
Threonylglycine,4TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1860.0Semi standard non polar33892256
Threonylglycine,4TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1908.8Standard non polar33892256
Threonylglycine,4TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1975.0Semi standard non polar33892256
Threonylglycine,4TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1989.3Standard non polar33892256
Threonylglycine,4TMS,isomer #4C[C@@H](O)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1942.7Semi standard non polar33892256
Threonylglycine,4TMS,isomer #4C[C@@H](O)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1978.9Standard non polar33892256
Threonylglycine,5TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2039.5Semi standard non polar33892256
Threonylglycine,5TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2033.1Standard non polar33892256
Threonylglycine,1TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)NCC(=O)O1967.3Semi standard non polar33892256
Threonylglycine,1TBDMS,isomer #2C[C@@H](O)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C1983.6Semi standard non polar33892256
Threonylglycine,1TBDMS,isomer #3C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O1962.2Semi standard non polar33892256
Threonylglycine,1TBDMS,isomer #4C[C@@H](O)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C1955.5Semi standard non polar33892256
Threonylglycine,2TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2233.5Semi standard non polar33892256
Threonylglycine,2TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O2233.3Semi standard non polar33892256
Threonylglycine,2TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2215.0Semi standard non polar33892256
Threonylglycine,2TBDMS,isomer #4C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2233.1Semi standard non polar33892256
Threonylglycine,2TBDMS,isomer #5C[C@@H](O)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2188.8Semi standard non polar33892256
Threonylglycine,2TBDMS,isomer #6C[C@@H](O)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2324.6Semi standard non polar33892256
Threonylglycine,2TBDMS,isomer #7C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2228.7Semi standard non polar33892256
Threonylglycine,3TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2472.6Semi standard non polar33892256
Threonylglycine,3TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2427.6Standard non polar33892256
Threonylglycine,3TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2445.2Semi standard non polar33892256
Threonylglycine,3TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2488.6Standard non polar33892256
Threonylglycine,3TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2605.0Semi standard non polar33892256
Threonylglycine,3TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2451.1Standard non polar33892256
Threonylglycine,3TBDMS,isomer #4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2501.6Semi standard non polar33892256
Threonylglycine,3TBDMS,isomer #4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2441.4Standard non polar33892256
Threonylglycine,3TBDMS,isomer #5C[C@@H](O)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2588.3Semi standard non polar33892256
Threonylglycine,3TBDMS,isomer #5C[C@@H](O)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2473.8Standard non polar33892256
Threonylglycine,3TBDMS,isomer #6C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2474.6Semi standard non polar33892256
Threonylglycine,3TBDMS,isomer #6C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2453.7Standard non polar33892256
Threonylglycine,3TBDMS,isomer #7C[C@@H](O)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2573.3Semi standard non polar33892256
Threonylglycine,3TBDMS,isomer #7C[C@@H](O)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2499.9Standard non polar33892256
Threonylglycine,4TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2831.9Semi standard non polar33892256
Threonylglycine,4TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2667.1Standard non polar33892256
Threonylglycine,4TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2706.3Semi standard non polar33892256
Threonylglycine,4TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2648.8Standard non polar33892256
Threonylglycine,4TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2832.2Semi standard non polar33892256
Threonylglycine,4TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2693.0Standard non polar33892256
Threonylglycine,4TBDMS,isomer #4C[C@@H](O)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2795.1Semi standard non polar33892256
Threonylglycine,4TBDMS,isomer #4C[C@@H](O)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2721.8Standard non polar33892256
Threonylglycine,5TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3076.7Semi standard non polar33892256
Threonylglycine,5TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2910.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Threonylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threonylglycine 10V, Negative-QTOFsplash10-05ir-9800000000-a3f1cebedc0529a2a9c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threonylglycine 20V, Negative-QTOFsplash10-00di-9000000000-f90a13fe1b2c7a83d6be2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threonylglycine 40V, Negative-QTOFsplash10-00di-9000000000-c534f9b172b1318cd36e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threonylglycine 10V, Positive-QTOFsplash10-05i0-9100000000-d9746b3936db47aa80e62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threonylglycine 20V, Positive-QTOFsplash10-05i0-9100000000-4dfd72c0a14f69cbdc492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threonylglycine 40V, Positive-QTOFsplash10-0a4i-9000000000-e8cbfadb70fc5ca0f2792021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112067
KNApSAcK IDNot Available
Chemspider ID5374142
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7010575
PDB IDNot Available
ChEBI ID74859
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Shi Y, Beger RD, Berg JM: Metal binding properties of single amino acid deletion mutants of zinc finger peptides: studies using cobalt(II) as a spectroscopic probe. Biophys J. 1993 Mar;64(3):749-53. [PubMed:8471726 ]
  2. Li D, Yu H, Huang H, Shen F, Wu X, Li J, Wang J, Cao X, Wang Q, Tang G: FGF receptor-mediated gene delivery using ligands coupled to polyethylenimine. J Biomater Appl. 2007 Sep;22(2):163-80. Epub 2007 Jan 25. [PubMed:17255154 ]