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Showing Compound O-Phospho-4-hydroxy-L-threonine (FDB024088)

Record Information
Version1.0
Creation date2011-09-21 00:39:45 UTC
Update date2020-09-17 15:41:38 UTC
Primary IDFDB024088
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameO-Phospho-4-hydroxy-L-threonine
DescriptionO-Phospho-4-hydroxy-L-threonine, also known as 4-(phosphonooxy)-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-Phospho-4-hydroxy-L-threonine is a very strong basic compound (based on its pKa). O-Phospho-4-hydroxy-L-threonine exists in all living species, ranging from bacteria to humans.
CAS Number7722-84-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-(Phosphonooxy)-threonineChEBI
4-(Phosphonooxy)-L-threonineKegg
4-Phosphooxy-L-threonineKegg
4-Phosphonooxy-L-threonineHMDB
4-Phospho-hydroxy-threonineHMDB
4-(Phosphohydroxy)-L-threonineHMDB
4-PhosphohydroxythreonineHMDB
4-PhosphothreonineHMDB
4-(Onooxy)-L-threonineChEBI
4-(Onooxy)-threonineChEBI
4-Onooxy-L-threonineHMDB
4-phosphonooxy-L-threoninehmdb
O-O-4-Hydroxy-L-threonineChEBI
O-Phospho-4-hydroxy-L-threoninehmdb
Predicted Properties
PropertyValueSource
Water Solubility22.7 g/LALOGPS
logP-2.4ALOGPS
logP-3.9ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)1.31ChemAxon
pKa (Strongest Basic)8.93ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area150.31 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.88 m³·mol⁻¹ChemAxon
Polarizability16.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H10NO7P
IUPAC name(2S,3S)-2-amino-3-hydroxy-4-(phosphonooxy)butanoic acid
InChI IdentifierInChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1
InChI KeyFKHAKIJOKDGEII-GBXIJSLDSA-N
Isomeric SMILESN[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O
Average Molecular Weight215.0985
Monoisotopic Molecular Weight215.019488191
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
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Monoalkyl phosphate
  • Hydroxy acid
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acid
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Alcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Role

Industrial application:

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-Phospho-4-hydroxy-L-threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9200000000-a8f91387710592709ff8Spectrum
Predicted GC-MSO-Phospho-4-hydroxy-L-threonine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ow-9711000000-89a880807057686a60b1Spectrum
Predicted GC-MSO-Phospho-4-hydroxy-L-threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00r2-2920000000-c23edaafe01dd32ccd6a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9600000000-fd8c6ec273c259b6d6932015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9300000000-42e18773c2868e50da832015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03mj-9850000000-0cd651cd24395dbae4a12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-a925d7c6b56522b6d34b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5c41cf86b2bcca5178682015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2590000000-a9146bba129194b49abb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-e8dbc889a8d9573cd3962021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-9000000000-9eec4757ad69989237c02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ta-9030000000-a684f48886db0724b48e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-177256aadc387d9ad2362021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-24View Spectrum
NMRNot Available
ChemSpider ID389731
ChEMBL IDNot Available
KEGG Compound IDC06055
Pubchem Compound ID440901
Pubchem Substance IDNot Available
ChEBI ID18336
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06802
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID4TP
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
Enzymes
NameGene NameUniProt ID
Phosphoserine aminotransferasePSAT1Q9Y617
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference