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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:18:29 UTC
Update Date2021-09-24 09:18:29 UTC
HMDB IDHMDB0304375
Secondary Accession NumbersNone
Metabolite Identification
Common NameGMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate
Description Gmp-n-epsilon-(n-alpha-acetyl lysine methyl ester) 5'-phosphoramidate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Gmp-n-epsilon-(n-alpha-acetyl lysine methyl ester) 5'-phosphoramidate can be found in a number of food items such as thistle, wax apple, okra, and hedge mustard, which makes gmp-n-epsilon-(n-alpha-acetyl lysine methyl ester) 5'-phosphoramidate a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
N-{6-[({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino]-1-methoxy-1-oxohexan-2-yl}ethanecarboximidic acidGenerator
GMP-N-Ε-(N-α-acetyl lysine methyl ester) 5'-phosphoramidic acidGenerator
Chemical FormulaC19H29N7O10P
Average Molecular Weight546.454
Monoisotopic Molecular Weight546.17190074
IUPAC Name{[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[(5-acetamido-6-methoxy-6-oxohexyl)amino]phosphinate
Traditional Name[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(5-acetamido-6-methoxy-6-oxohexyl)aminophosphinate
CAS Registry NumberNot Available
SMILES
COC(=O)C(CCCCNP([O-])(=O)OCC1OC(C(O)C1O)N1C=NC2=C1N=C(N)NC2=O)NC(C)=O
InChI Identifier
InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/p-1
InChI KeyCFNHKQLBSCCNGG-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-oxopurine
  • Hypoxanthine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Phosphoric monoester monoamide
  • Fatty acid ester
  • Pyrimidone
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Fatty acyl
  • Monosaccharide
  • Organic phosphoric acid amide
  • Phosphoric acid ester
  • Pyrimidine
  • Imidazole
  • Tetrahydrofuran
  • Methyl ester
  • Azole
  • Vinylogous amide
  • Acetamide
  • Heteroaromatic compound
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • 1,2-diol
  • Secondary alcohol
  • Lactam
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Primary amine
  • Alcohol
  • Organic oxide
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate 10V, Negative-QTOFsplash10-0w4j-0420390000-28ef42c9f19ec9e529ed2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate 20V, Negative-QTOFsplash10-0udi-0920110000-cb932dfd0a7605bdfb422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate 40V, Negative-QTOFsplash10-0pdi-9750000000-5a4379fae6c7200fc8db2019-02-23Wishart 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 IDFDB030897
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available