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Showing Compound O-Phosphohomoserine (FDB023182)

Record Information
Version1.0
Creation date2011-09-21 00:25:52 UTC
Update date2020-09-17 15:40:39 UTC
Primary IDFDB023182
Secondary Accession Numbers
  • FDB031066
Chemical Information
FooDB NameO-Phosphohomoserine
DescriptionO-Phosphohomoserine, also known as homoserine phosphate, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. O-Phosphohomoserine is a very strong basic compound (based on its pKa). O-Phosphohomoserine exists in all living species, ranging from bacteria to humans. Outside of the human body, O-Phosphohomoserine has been detected, but not quantified in, several different foods, such as groundcherries, blackcurrants, fireweeds, mung beans, and saskatoon berries. This could make O-phosphohomoserine a potential biomarker for the consumption of these foods. The L-enantiomer of O-phosphohomoserine.
CAS Number4210-66-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Homoserine phosphateChEBI
L-Homoserine, dihydrogen phosphate (ester)ChEBI
Homoserine phosphoric acidGenerator
L-Homoserine, dihydrogen phosphoric acid (ester)Generator
2-Amino-4-hydroxy-butyric acid phosphateHMDB
L-2-Amino-4-hydroxy-butyric acid dihydrogen phosphate (ester)HMDB
O-Phospho-homoserineHMDB
O-Phospho-L-homoserineHMDB
O-Phosphohomoserine, (DL)-isomerHMDB
2-amino-4-Hydroxy-butyric acid ateHMDB
2-amino-4-hydroxy-Butyric acid phosphatehmdb
Homoserine ateChEBI
Homoserine ic acidGenerator
L-2-amino-4-Hydroxy-butyric acid dihydrogen ate (ester)HMDB
L-2-amino-4-hydroxy-Butyric acid dihydrogen phosphate (ester)hmdb
L-Homoserine, dihydrogen ate (ester)ChEBI
L-Homoserine, dihydrogen ic acid (ester)Generator
O-O-HomoserineHMDB
O-O-L-HomoserineChEBI
O-OhomoserineChEBI
Predicted Properties
PropertyValueSource
Water Solubility18.1 g/LALOGPS
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
Polarizability15.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H10NO6P
IUPAC name(2S)-2-amino-4-(phosphonooxy)butanoic acid
InChI IdentifierInChI=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)/t3-/m0/s1
InChI KeyFXDNYOANAXWZHG-VKHMYHEASA-N
Isomeric SMILESN[C@@H](CCOP(O)(O)=O)C(O)=O
Average Molecular Weight199.0991
Monoisotopic Molecular Weight199.024573569
Classification
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSO-Phosphohomoserine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9300000000-32eaea5dd0559c46626eSpectrum
Predicted GC-MSO-Phosphohomoserine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-9740000000-c08eab2934811bd8ba17Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2920000000-4ad8858fcdd6c7235181Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-9400000000-0f8e18482c6cb4d65640Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-5e53d50c26289d23a51dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-6900000000-7771f160a034ddf9f1b5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-8d6f322a6a23b8822896Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a90f429c8931d6b68915Spectrum
NMRNot Available
ChemSpider ID133252
ChEMBL IDNot Available
KEGG Compound IDC01102
Pubchem Compound ID151187
Pubchem Substance IDNot Available
ChEBI ID15961
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03484
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID36811
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference