Record Information
Version1.0
Creation date2011-09-21 01:32:30 UTC
Update date2015-07-21 06:59:17 UTC
Primary IDFDB027954
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameO-Phosphothreonine
DescriptionO-Phosphothreonine, also known as L-threonine phosphate or phosphate, threonine, 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-Phosphothreonine exists in all living organisms, ranging from bacteria to humans. O-Phosphothreonine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make O-phosphothreonine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on O-Phosphothreonine.
CAS Number1114-81-4
Structure
Thumb
Synonyms
SynonymSource
(2S,3R)-2-Amino-3-hydroxybutanoic acid 3-phosphateChEBI
L-Threonine O-3-phosphateChEBI
L-Threonine phosphateChEBI
O3-PhosphothreonineChEBI
PhosphothreonineChEBI
Threonine phosphate esterChEBI
Threoninium dihydrogen phosphateChEBI
O-Phospho-L-threonineKegg
(2S,3R)-2-Amino-3-hydroxybutanoate 3-phosphateGenerator
(2S,3R)-2-Amino-3-hydroxybutanoic acid 3-phosphoric acidGenerator
L-Threonine O-3-phosphoric acidGenerator
L-Threonine phosphoric acidGenerator
Threonine phosphoric acid esterGenerator
Threoninium dihydrogen phosphoric acidGenerator
Phosphate, threonineMeSH
Threonine phosphateMeSH
(2S,3R)-2-amino-3-hydroxybutanoatehmdb
(2S,3R)-2-amino-3-Hydroxybutanoate 3-ateGenerator
(2S,3R)-2-amino-3-Hydroxybutanoic acid 3-ateChEBI
(2S,3R)-2-amino-3-Hydroxybutanoic acid 3-ic acidGenerator
(2S,3R)-2-amino-3-hydroxybutanoic acid 3-phosphatehmdb
L-Threonine ateChEBI
L-Threonine ic acidGenerator
L-Threonine O-3-ateChEBI
L-Threonine O-3-ic acidGenerator
L-Threonine O-ateHMDB
L-Threonine O-phosphatehmdb
L-threonine phosphatehmdb
O-L-ThreonineHMDB
O-O-L-ThreonineChEBI
O-ONO-L-ThreonineHMDB
O-phospho-L-threoninehmdb
O-phosphono-L-threoninehmdb
O3-OthreonineChEBI
O3-phosphothreoninehmdb
OthreonineChEBI
Synonyms Sourceshmdb
Threonine ate esterChEBI
Threonine ic acid esterGenerator
threonine phosphate esterhmdb
Threoninium dihydrogen ateChEBI
Threoninium dihydrogen ic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility23.5 g/LALOGPS
logP-1.9ALOGPS
logP-2.7ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.33 m³·mol⁻¹ChemAxon
Polarizability15.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H10NO6P
IUPAC name(2S,3R)-2-amino-3-(phosphonooxy)butanoic acid
InChI IdentifierInChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1
InChI KeyUSRGIUJOYOXOQJ-GBXIJSLDSA-N
Isomeric SMILESC[C@@H](OP(O)(O)=O)[C@H](N)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
  • Phosphoethanolamine
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acid
  • Alkyl phosphate
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary amine
  • Hydrocarbon derivative
  • 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

Biological location:

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-Phosphothreonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9200000000-7e906e7246b3ef636b98Spectrum
Predicted GC-MSO-Phosphothreonine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9110000000-0b27bac67efac2895d49Spectrum
Predicted GC-MSO-Phosphothreonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSO-Phosphothreonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6900000000-6cd4ab972cda9b9e8854Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-9300000000-7755990490f9b0d090c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-f7e90830423c5451204bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-6900000000-ad7260fbe15d44575ebfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9500000000-c0ec684a681c34652a92Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d20cfbbcad9f78ca2901Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-9000000000-9908dfcad99a8b2ecd13Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-9aaf147a652fb60749b4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-9510000000-8d5b2fb7fb7bb01b3becSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-726f690c1820afc5c14cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-6ad9948041570cedf47eSpectrum
NMRNot Available
ChemSpider ID2497038
ChEMBL IDNot Available
KEGG Compound IDC12147
Pubchem Compound ID3246323
Pubchem Substance IDNot Available
ChEBI ID37525
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11185
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDTPO
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference