Showing Compound Card for N-Acetyl-L-glutamyl 5-phosphate (CDB004981)

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Record Information
Version1.0
Created at2020-04-17 18:56:57 UTC
Updated at2020-11-18 16:39:09 UTC
CannabisDB IDCDB004981
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-Acetyl-L-glutamyl 5-phosphate
DescriptionN-Acetyl-L-glutamyl 5-phosphate, also known as N-acetyl-5-glutamyl phosphoric acid, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives 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. N-Acetyl-L-glutamyl 5-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Acetyl-L-glutamyl 5-phosphate exists in all living species, ranging from bacteria to humans. N-Acetyl-L-glutamyl 5-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-Acetyl-5-glutamyl phosphateChEBI
N-Acetyl-5-oxo-5-(phosphonooxy)-L-norvalineChEBI
N-Acetyl-L-glutamate 5-phosphateChEBI
N-Acetyl-5-glutamyl phosphoric acidGenerator
N-Acetyl-L-glutamic acid 5-phosphoric acidGenerator
N-Acetyl-L-glutamyl 5-phosphoric acidGenerator
(2S)-2-acetamido-5-oxo-5-(Phosphonooxy)pentanoateHMDB
(2S)-2-acetamido-5-oxo-5-(Phosphonooxy)pentanoic acidHMDB
N-Acetyl-gamma-L-glutamyl phosphateHMDB
N-Acetyl-gamma-glutamyl phosphateHMDB
N-Acetyl-γ-glutamyl phosphateHMDB
Chemical FormulaC7H12NO8P
Average Molecular Weight269.15
Monoisotopic Molecular Weight269.0301
IUPAC Name(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid
Traditional Name(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid
CAS Registry Number15383-57-0
SMILES
CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O
InChI Identifier
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)/t5-/m0/s1
InChI KeyFCVIHFVSXHOPSW-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic 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
  • Carboxylic acid salt
  • Carboxamide group
  • Carboxylic acid
  • Carbonyl group
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ALOGPS
logP-1.8ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.89 m³·mol⁻¹ChemAxon
Polarizability21.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Acetyl-L-glutamyl 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9010000000-b0a55da1a5a5b19cb1d4Spectrum
Predicted GC-MSN-Acetyl-L-glutamyl 5-phosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006t-9010000000-42bde2dc702d9b13da76Spectrum
Predicted GC-MSN-Acetyl-L-glutamyl 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9050000000-71b3eb12e2ae4f4194552015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-eb5a9659d9563f71cfed2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-9428bc78f2587e624b2e2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9010000000-fdf484605ec8efcf19732021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-5c2f91e14126fc9d09522021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-7084495cb0b628b5da4a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fka-3690000000-1006721922db38442ba62015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007k-4930000000-eb999b44d4988128c1c92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9500000000-78a70933fe87b25941ad2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-0090000000-041c62aaf9a011fbf28a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-2930000000-e4bd8858ef8860dc91112021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0035-9400000000-2015735feb749a5b240b2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0006456
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023917
KNApSAcK IDNot Available
Chemspider ID389220
KEGG Compound IDC04133
BioCyc IDN-ACETYL-GLUTAMYL-P
BiGG ID43209
Wikipedia LinkNot Available
METLIN ID3396
PubChem Compound440236
PDB IDX2W
ChEBI ID16878
References
General ReferencesNot Available