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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-12 13:13:41 UTC
Update Date2021-09-14 15:00:11 UTC
HMDB IDHMDB0006801
Secondary Accession Numbers
  • HMDB06801
Metabolite Identification
Common Name2-Oxo-3-hydroxy-4-phosphobutanoic acid
Description2-Oxo-3-hydroxy-4-phosphobutanoic acid, also known as (3R)-3-hydroxy-2-oxo-4-phosphonooxybutanoate or alpha-keto-3-hydroxy-4-phosphobutyrate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-Oxo-3-hydroxy-4-phosphobutanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Oxo-3-hydroxy-4-phosphobutanoic acid exists in all living species, ranging from bacteria to humans. Outside of the human body, 2-Oxo-3-hydroxy-4-phosphobutanoic acid has been detected, but not quantified in, several different foods, such as peanuts, breakfast cereals, kai-lans, common beans, and cardoons. This could make 2-oxo-3-hydroxy-4-phosphobutanoic acid a potential biomarker for the consumption of these foods. A 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position.
Structure
Data?1582752406
Synonyms
ValueSource
(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoateChEBI
2-oxo-3-Hydroxy-4-phosphobutanoateChEBI
alpha-Keto-3-hydroxy-4-phosphobutyrateChEBI
(3R)-3-Hydroxy-2-oxo-4-phosphooxybutanoateKegg
(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoic acidGenerator
a-Keto-3-hydroxy-4-phosphobutyrateGenerator
a-Keto-3-hydroxy-4-phosphobutyric acidGenerator
alpha-Keto-3-hydroxy-4-phosphobutyric acidGenerator
Α-keto-3-hydroxy-4-phosphobutyrateGenerator
Α-keto-3-hydroxy-4-phosphobutyric acidGenerator
(3R)-3-Hydroxy-2-oxo-4-phosphooxybutanoic acidGenerator
Chemical FormulaC4H7O8P
Average Molecular Weight214.0673
Monoisotopic Molecular Weight213.987853712
IUPAC Name(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid
Traditional Name(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid
CAS Registry NumberNot Available
SMILES
O[C@H](COP(O)(O)=O)C(=O)C(O)=O
InChI Identifier
InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1
InChI KeyMZJFVXDTNBHTKZ-UWTATZPHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Short-chain keto acid
  • Beta-hydroxy acid
  • Acyloin
  • Alpha-keto acid
  • Alkyl phosphate
  • Phosphoric acid ester
  • Hydroxy acid
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

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 Solubility16.2 g/LALOGPS
logP-2ALOGPS
logP-1.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.34ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.6 m³·mol⁻¹ChemAxon
Polarizability15.26 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]+147.99731661259
DarkChem[M-H]-141.67131661259
DeepCCS[M+H]+133.03630932474
DeepCCS[M-H]-130.64130932474
DeepCCS[M-2H]-165.99230932474
DeepCCS[M+Na]+140.86330932474
AllCCS[M+H]+144.932859911
AllCCS[M+H-H2O]+141.332859911
AllCCS[M+NH4]+148.332859911
AllCCS[M+Na]+149.332859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-137.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Oxo-3-hydroxy-4-phosphobutanoic acidO[C@H](COP(O)(O)=O)C(=O)C(O)=O2803.2Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acidO[C@H](COP(O)(O)=O)C(=O)C(O)=O1470.6Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acidO[C@H](COP(O)(O)=O)C(=O)C(O)=O1782.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Oxo-3-hydroxy-4-phosphobutanoic acid,1TMS,isomer #1C[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)C(=O)O1785.6Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O)O1784.3Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,1TMS,isomer #3C[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)C(=O)O1839.4Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,1TMS,isomer #4C[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O)O1889.4Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C1816.2Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TMS,isomer #2C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)C(=O)O1877.6Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TMS,isomer #3C[Si](C)(C)OC(COP(=O)(O)O)=C(O[Si](C)(C)C)C(=O)O1922.7Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O)O[Si](C)(C)C1866.0Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)COP(=O)(O)O1882.8Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TMS,isomer #6C[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)C(=O)O)O[Si](C)(C)C1913.7Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TMS,isomer #7C[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O)O[Si](C)(C)C1970.8Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1909.2Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1924.3Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2428.5Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C1953.3Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C1985.1Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C2773.5Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(=O)O1964.9Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(=O)O1932.3Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(=O)O2231.8Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #4C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O1994.1Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #4C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O1951.1Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #4C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O2517.2Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1937.6Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1917.7Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2214.3Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C1961.4Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C1941.0Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C2479.7Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #7C[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2026.3Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #7C[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1958.8Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TMS,isomer #7C[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2275.5Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1974.3Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1975.7Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2143.9Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1992.3Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1966.8Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2348.2Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #3C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O2058.1Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #3C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O1998.2Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #3C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O2201.8Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2015.6Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1992.3Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2187.9Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2026.3Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2015.0Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2141.9Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)C(=O)O2019.5Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O)O2031.1Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)C(=O)O2081.8Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O)O2157.4Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2262.6Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2296.2Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O2347.5Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2298.5Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O)O2344.2Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)C(=O)O)O[Si](C)(C)C(C)(C)C2338.3Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2416.4Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2549.9Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2543.2Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2702.0Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2548.7Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2570.7Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2946.8Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2573.4Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2509.2Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2547.1Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O2646.0Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O2527.1Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O2754.0Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2562.2Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2510.9Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2543.5Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2600.7Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2519.4Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2735.8Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2677.7Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2503.8Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2586.8Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2802.4Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2678.9Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2557.0Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2805.0Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2692.9Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2708.6Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O2873.3Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O2663.3Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O2594.0Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2830.2Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2667.6Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2593.0Standard polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3029.4Semi standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2809.1Standard non polar33892256
2-Oxo-3-hydroxy-4-phosphobutanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2638.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-db85b7397058e1ec03b82016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0005-9121000000-aee0eaf4d81dbd99259b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 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 - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 10V, Positive-QTOFsplash10-01ot-1930000000-9c3c35aa2de551b4bbf22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 20V, Positive-QTOFsplash10-00ke-4900000000-162b52e552d9157d3bbb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 40V, Positive-QTOFsplash10-0005-9300000000-abe9d170b8c46a45e8582015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 10V, Negative-QTOFsplash10-0329-9730000000-c5dda701292450f190432015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 20V, Negative-QTOFsplash10-004i-9200000000-1880b6c8035cdbc2520f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 40V, Negative-QTOFsplash10-004i-9000000000-8b44e7c9ed6f8dcaee862015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 10V, Negative-QTOFsplash10-0002-9020000000-7708f7e46e45e30974c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 10V, Positive-QTOFsplash10-0002-9000000000-e2b487fed3fe6cdfcc082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 20V, Positive-QTOFsplash10-0002-9100000000-3541ae70498a829692b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxo-3-hydroxy-4-phosphobutanoic acid 40V, Positive-QTOFsplash10-000w-9000000000-51318a1b7c455a5670bb2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 IDFDB030351
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC06054
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21145142
PDB IDNot Available
ChEBI ID27951
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in metabolic process
Specific function:
Catalyzes the reversible conversion of 3-phosphohydroxypyruvate to phosphoserine and of 3-hydroxy-2-oxo-4-phosphonooxybutanoate to phosphohydroxythreonine (By similarity).
Gene Name:
PSAT1
Uniprot ID:
Q9Y617
Molecular weight:
35188.305
Reactions
O-Phospho-4-hydroxy-L-threonine + Oxoglutaric acid → 2-Oxo-3-hydroxy-4-phosphobutanoic acid + L-Glutamic aciddetails