Showing Compound Card for O-Phospho-4-hydroxy-L-threonine (CDB005286)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Created at2020-04-17 19:27:57 UTC
Updated at2020-11-18 16:39:40 UTC
CannabisDB IDCDB005286
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common 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. O-Phospho-4-hydroxy-L-threonine is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC4H10NO7P
Average Molecular Weight215.1
Monoisotopic Molecular Weight215.0195
IUPAC Name(2S,3S)-2-amino-3-hydroxy-4-(phosphonooxy)butanoic acid
Traditional Name4-(phosphonooxy)-L-threonine
CAS Registry NumberNot Available
SMILES
N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O
InChI Identifier
InChI=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
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
  • 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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
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
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Phosphoserine aminotransferasePSAT19q21.2Q9Y617 details
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0006802
DrugBank IDDB02609
Phenol Explorer Compound IDNot Available
FoodDB IDFDB024088
KNApSAcK IDNot Available
Chemspider ID389731
KEGG Compound IDC06055
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440901
PDB IDNot Available
ChEBI ID18336
References
General ReferencesNot Available

Enzymes

Enzyme Details
1. Phosphoserine aminotransferase
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