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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-11-01 11:41:11 UTC
Update Date2021-09-14 15:20:00 UTC
HMDB IDHMDB0011185
Secondary Accession Numbers
  • HMDB11185
Metabolite Identification
Common 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. O-Phosphothreonine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on O-Phosphothreonine.
Structure
Data?1582752877
Synonyms
ValueSource
(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
Chemical FormulaC4H10NO6P
Average Molecular Weight199.0991
Monoisotopic Molecular Weight199.024573569
IUPAC Name(2S,3R)-2-amino-3-(phosphonooxy)butanoic acid
Traditional Namephosphothreonine
CAS Registry Number1114-81-4
SMILES
C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.06431661259
DarkChem[M-H]-140.9331661259
DeepCCS[M+H]+131.70830932474
DeepCCS[M-H]-129.31230932474
DeepCCS[M-2H]-163.14730932474
DeepCCS[M+Na]+137.81830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
O-PhosphothreonineC[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O2271.7Standard polar33892256
O-PhosphothreonineC[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O1652.4Standard non polar33892256
O-PhosphothreonineC[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O1994.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
O-Phosphothreonine,1TMS,isomer #1C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O[Si](C)(C)C1678.1Semi standard non polar33892256
O-Phosphothreonine,1TMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N)C(=O)O1731.0Semi standard non polar33892256
O-Phosphothreonine,1TMS,isomer #3C[C@@H](OP(=O)(O)O)[C@H](N[Si](C)(C)C)C(=O)O1739.7Semi standard non polar33892256
O-Phosphothreonine,2TMS,isomer #1C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C1730.0Semi standard non polar33892256
O-Phosphothreonine,2TMS,isomer #1C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C1794.1Standard non polar33892256
O-Phosphothreonine,2TMS,isomer #1C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C2728.9Standard polar33892256
O-Phosphothreonine,2TMS,isomer #2C[C@@H](OP(=O)(O)O)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1748.1Semi standard non polar33892256
O-Phosphothreonine,2TMS,isomer #2C[C@@H](OP(=O)(O)O)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1811.3Standard non polar33892256
O-Phosphothreonine,2TMS,isomer #2C[C@@H](OP(=O)(O)O)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C2600.4Standard polar33892256
O-Phosphothreonine,2TMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N)C(=O)O1753.8Semi standard non polar33892256
O-Phosphothreonine,2TMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N)C(=O)O1767.1Standard non polar33892256
O-Phosphothreonine,2TMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N)C(=O)O2809.7Standard polar33892256
O-Phosphothreonine,2TMS,isomer #4C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O1801.5Semi standard non polar33892256
O-Phosphothreonine,2TMS,isomer #4C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O1759.9Standard non polar33892256
O-Phosphothreonine,2TMS,isomer #4C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O2480.2Standard polar33892256
O-Phosphothreonine,2TMS,isomer #5C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1839.2Semi standard non polar33892256
O-Phosphothreonine,2TMS,isomer #5C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1869.2Standard non polar33892256
O-Phosphothreonine,2TMS,isomer #5C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2648.4Standard polar33892256
O-Phosphothreonine,3TMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C1781.0Semi standard non polar33892256
O-Phosphothreonine,3TMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C1873.2Standard non polar33892256
O-Phosphothreonine,3TMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C2479.7Standard polar33892256
O-Phosphothreonine,3TMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1829.5Semi standard non polar33892256
O-Phosphothreonine,3TMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1842.5Standard non polar33892256
O-Phosphothreonine,3TMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C2281.4Standard polar33892256
O-Phosphothreonine,3TMS,isomer #3C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1874.9Semi standard non polar33892256
O-Phosphothreonine,3TMS,isomer #3C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1957.5Standard non polar33892256
O-Phosphothreonine,3TMS,isomer #3C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2448.4Standard polar33892256
O-Phosphothreonine,3TMS,isomer #4C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O1867.9Semi standard non polar33892256
O-Phosphothreonine,3TMS,isomer #4C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O1832.1Standard non polar33892256
O-Phosphothreonine,3TMS,isomer #4C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O2196.1Standard polar33892256
O-Phosphothreonine,3TMS,isomer #5C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1926.2Semi standard non polar33892256
O-Phosphothreonine,3TMS,isomer #5C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1888.1Standard non polar33892256
O-Phosphothreonine,3TMS,isomer #5C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2324.9Standard polar33892256
O-Phosphothreonine,4TMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1894.4Semi standard non polar33892256
O-Phosphothreonine,4TMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1900.8Standard non polar33892256
O-Phosphothreonine,4TMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C2071.7Standard polar33892256
O-Phosphothreonine,4TMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1955.7Semi standard non polar33892256
O-Phosphothreonine,4TMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1963.1Standard non polar33892256
O-Phosphothreonine,4TMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2197.0Standard polar33892256
O-Phosphothreonine,4TMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1963.9Semi standard non polar33892256
O-Phosphothreonine,4TMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1971.2Standard non polar33892256
O-Phosphothreonine,4TMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2111.5Standard polar33892256
O-Phosphothreonine,5TMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1992.4Semi standard non polar33892256
O-Phosphothreonine,5TMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2015.5Standard non polar33892256
O-Phosphothreonine,5TMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2050.9Standard polar33892256
O-Phosphothreonine,1TBDMS,isomer #1C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1924.5Semi standard non polar33892256
O-Phosphothreonine,1TBDMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O1960.3Semi standard non polar33892256
O-Phosphothreonine,1TBDMS,isomer #3C[C@@H](OP(=O)(O)O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1969.5Semi standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #1C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2167.6Semi standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #1C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2227.9Standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #1C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2875.9Standard polar33892256
O-Phosphothreonine,2TBDMS,isomer #2C[C@@H](OP(=O)(O)O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2193.7Semi standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #2C[C@@H](OP(=O)(O)O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2223.7Standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #2C[C@@H](OP(=O)(O)O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2766.5Standard polar33892256
O-Phosphothreonine,2TBDMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O2203.2Semi standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O2211.1Standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O2885.9Standard polar33892256
O-Phosphothreonine,2TBDMS,isomer #4C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2224.1Semi standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #4C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2176.8Standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #4C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2644.9Standard polar33892256
O-Phosphothreonine,2TBDMS,isomer #5C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2310.9Semi standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #5C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2280.9Standard non polar33892256
O-Phosphothreonine,2TBDMS,isomer #5C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2771.6Standard polar33892256
O-Phosphothreonine,3TBDMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2411.0Semi standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2441.6Standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2691.1Standard polar33892256
O-Phosphothreonine,3TBDMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2459.6Semi standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2423.7Standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2579.9Standard polar33892256
O-Phosphothreonine,3TBDMS,isomer #3C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2526.0Semi standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #3C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2551.6Standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #3C[C@@H](OP(=O)(O)O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2699.3Standard polar33892256
O-Phosphothreonine,3TBDMS,isomer #4C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2481.0Semi standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #4C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2391.9Standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #4C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2508.8Standard polar33892256
O-Phosphothreonine,3TBDMS,isomer #5C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2577.1Semi standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #5C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2496.3Standard non polar33892256
O-Phosphothreonine,3TBDMS,isomer #5C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2591.7Standard polar33892256
O-Phosphothreonine,4TBDMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2692.5Semi standard non polar33892256
O-Phosphothreonine,4TBDMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2576.0Standard non polar33892256
O-Phosphothreonine,4TBDMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2508.3Standard polar33892256
O-Phosphothreonine,4TBDMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2800.4Semi standard non polar33892256
O-Phosphothreonine,4TBDMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2692.9Standard non polar33892256
O-Phosphothreonine,4TBDMS,isomer #2C[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2560.6Standard polar33892256
O-Phosphothreonine,4TBDMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2829.2Semi standard non polar33892256
O-Phosphothreonine,4TBDMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2659.4Standard non polar33892256
O-Phosphothreonine,4TBDMS,isomer #3C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2489.9Standard polar33892256
O-Phosphothreonine,5TBDMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3019.0Semi standard non polar33892256
O-Phosphothreonine,5TBDMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2849.4Standard non polar33892256
O-Phosphothreonine,5TBDMS,isomer #1C[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2535.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - O-Phosphothreonine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9200000000-7e906e7246b3ef636b982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - O-Phosphothreonine GC-MS (1 TMS) - 70eV, Positivesplash10-0002-9110000000-0b27bac67efac2895d492017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - O-Phosphothreonine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - O-Phosphothreonine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 10V, Positive-QTOFsplash10-0udi-6900000000-6cd4ab972cda9b9e88542015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 20V, Positive-QTOFsplash10-0pb9-9300000000-7755990490f9b0d090c22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 40V, Positive-QTOFsplash10-0a4i-9100000000-f7e90830423c5451204b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 10V, Negative-QTOFsplash10-0002-6900000000-ad7260fbe15d44575ebf2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 20V, Negative-QTOFsplash10-004i-9500000000-c0ec684a681c34652a922015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 40V, Negative-QTOFsplash10-004i-9000000000-d20cfbbcad9f78ca29012015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 10V, Negative-QTOFsplash10-002b-9000000000-9908dfcad99a8b2ecd132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 20V, Negative-QTOFsplash10-004i-9000000000-9aaf147a652fb60749b42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 10V, Positive-QTOFsplash10-0pb9-9510000000-8d5b2fb7fb7bb01b3bec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 20V, Positive-QTOFsplash10-0a4i-9100000000-726f690c1820afc5c14c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phosphothreonine 40V, Positive-QTOFsplash10-0a4i-9000000000-6ad9948041570cedf47e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
details
UrineDetected and Quantified0.036 +/- 0.0009 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027954
KNApSAcK IDNot Available
Chemspider ID2497038
KEGG Compound IDC12147
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThreonine
METLIN IDNot Available
PubChem Compound3246323
PDB IDTPO
ChEBI ID37525
Food Biomarker OntologyNot Available
VMH IDTHRP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kataoka H, Nakai K, Katagiri Y, Makita M: Analysis of free and bound O-phosphoamino acids in urine by gas chromatography with flame photometric detection. Biomed Chromatogr. 1993 Jul-Aug;7(4):184-8. [PubMed:7693088 ]