3-Amino-2-oxopropyl phosphate (PAMDB004250)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB004250
Identification
Name: 3-Amino-2-oxopropyl phosphate
Description:A oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1-amino-3-(Phosphohydroxy)propan-2-one
  • 3-amino-2-Oxopropyl phosphoric acid
Chemical Formula: C3H8NO5P
Average Molecular Weight: 169.073
Monoisotopic Molecular Weight: 169.01400936
InChI Key: HIQNVODXENYOFK-UHFFFAOYSA-N
InChI:InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)
CAS number: Not Available
IUPAC Name:(3-amino-2-oxopropoxy)phosphonic acid
Traditional IUPAC Name: 3-amino-2-oxopropyl phosphate
SMILES:NCC(=O)COP(O)(O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
Kingdom Organic compounds
Super ClassOrganophosphorus compounds
Class Organic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct Parent Monoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Organic phosphate
  • Monosaccharide
  • Alpha-aminoketone
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility20.1 mg/mLALOGPS
logP-2ALOGPS
logP-2.8ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)7.77ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.85 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.13 m3·mol-1ChemAxon
Polarizability13.09 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
3-Amino-2-oxopropyl phosphate + 1-Deoxy-D-xylulose 5-phosphate + 3-Amino-2-oxopropyl phosphate <> Pyridoxine 5'-phosphate + Phosphate +2 Water
NAD + 2-Amino-3-oxo-4-phosphonooxybutyrate + O-Phospho-4-hydroxy-L-threonine <> 3-Amino-2-oxopropyl phosphate + Carbon dioxide + NADH + Hydrogen ion
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-8900000000-e0c3aae72ca8ba2c5080View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-9500000000-ca55a5d6b4d06ccd5723View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-9000000000-e578fe94e7351c0eb62aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-6900000000-e9bf34bde67a384f8eb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-4700ee64e2598cacaba6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-cf3dae7b83bf4f8ea20bView in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID1449
HMDB IDNot Available
Pubchem Compound ID5
Kegg IDC11638
ChemSpider ID4
Wikipedia IDNot Available
BioCyc IDNot Available