N-acetylglutamyl-phosphate (PAMDB110139)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110139
Identification
Name: N-acetylglutamyl-phosphate
Description:Trianion of N-acetyl-L-γ-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • N-Acetyl-L-glutamyl 5-phosphate
  • N-acetyl-L-glutamate-5-phosphate
  • N-acetyl-glutamyl-P
  • N-acetylglutamyl-P
  • N-acetyl-5-glutamyl phosphate
Chemical Formula: C7H9NO8P
Average Molecular Weight: 266.12
Monoisotopic Molecular Weight: 269.0300528772
InChI Key: FCVIHFVSXHOPSW-YFKPBYRVSA-K
InChI: InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-3/t5-/m0/s1
CAS number: 15383-57-0
IUPAC Name:(2S)-2-acetamido-5-oxo-5-(phosphonatooxy)pentanoate
Traditional IUPAC Name: (2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid
SMILES:CC(=O)NC(C([O-])=O)CCC(=O)OP([O-])(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct Parent Glutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Acyl monophosphate
  • Acyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Fatty acid
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-3
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.64 mg/mLALOGPS
logP-1.9ALOGPS
logP-1.8ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.23 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.89 m3·mol-1ChemAxon
Polarizability21.96 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fka-3690000000-1006721922db38442ba6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007k-4930000000-eb999b44d4988128c1c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9500000000-78a70933fe87b25941adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9050000000-71b3eb12e2ae4f419455View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-eb5a9659d9563f71cfedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-9428bc78f2587e624b2eView in MoNA
References
References: Not Available
Synthesis Reference: Kuramitsu, Shigenori; Masui, Ryoji. Cloning of thermostable acetylglutamate kinase gene from Sulfolobus tokodaii and use for N-acetyl-L-glutamate-5-phosphate biosynthesis. Jpn. Kokai Tokkyo Koho (2004), 12 pp. CODEN: JKXXAF JP 2004298187 A 20041028 CAN 141:362386 AN 2004:900796
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI57936
HMDBHMDB06456
IAF126043209
KEGGC04133
MetaboLightsMTBLC57936
PubChem25244860