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Showing metabocard for O-phosphonato-L-homoserine(2-) (HMDB0062692)

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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:36:30 UTC
Update Date2019-07-23 07:19:08 UTC
HMDB IDHMDB0062692
Secondary Accession Numbers
  • HMDB62692
Metabolite Identification
Common NameO-phosphonato-L-homoserine(2-)
DescriptionO-phosphorylhomoserine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). An O-phosphoamino acid in which the amino acid specified is homoserine. O-phosphorylhomoserine is a very strong basic compound (based on its pKa). O-phosphorylhomoserine exists in all living organisms, ranging from bacteria to humans.
Structure
Data?1563866348
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
O-PhosphorylhomoserinesChEBI
O-PhosphohomoserineMeSH, HMDB
O-Phosphohomoserine, (DL)-isomerMeSH, HMDB
Homoserine phosphateMeSH, HMDB
Chemical FormulaC4H10NO6P
Average Molecular Weight199.099
Monoisotopic Molecular Weight199.024574044
IUPAC Name2-amino-4-(phosphonooxy)butanoic acid
Traditional NameO-phosphorylhomoserine
CAS Registry NumberNot Available
SMILES
NC(CCOP(O)(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)
InChI KeyFXDNYOANAXWZHG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acid
  • Alkyl phosphate
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility26.7 g/lALOGPS
LogP-1.27ALOGPS
Predicted Properties
PropertyValueSource
logP-2.3ALOGPS
logP-3.2ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.52ChemAxon
pKa (Strongest Basic)9.46ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.08 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.78 m³·mol⁻¹ChemAxon
Polarizability16.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2920000000-0de1751d4687d2c7487cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-9300000000-644e053e47925404a81dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f40599fd916971e49c91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-6900000000-370715fc7a77eaa41766Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-1108c933267747542388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-730f754e612aebbf8681Spectrum
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05702
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound953
PDB IDNot Available
ChEBI ID21969
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available