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Showing NP-Card for 4-phospho-hydroxy-L-threonine (NP0339850)

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Record Information
Version2.0
Created at2024-09-11 23:51:17 UTC
Updated at2024-09-11 23:51:17 UTC
NP-MRD IDNP0339850
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-phospho-hydroxy-L-threonine
Description 4-phospho-hydroxy-L-threonine was first documented in 1996 (PMID: 8595869). Based on a literature review very few articles have been published on 4-phospho-hydroxy-L-threonine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339850 (4-phospho-hydroxy-L-threonine)


  Mrv2104 05272302232D          

 13 12  0  0  0  0            999 V2000
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  4   3  -1   5   1  11  -1  13  -1
M  RAD  1   5   2
M  END
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3D MOL for NP0339850 (4-phospho-hydroxy-L-threonine)

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3D SDF for NP0339850 (4-phospho-hydroxy-L-threonine)

  Mrv2104 05272302232D          

 13 12  0  0  0  0            999 V2000
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  4   3  -1   5   1  11  -1  13  -1
M  RAD  1   5   2
M  END
> <DATABASE_ID>
NP0339850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[N+]C(C(O)COP([O-])([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1H2,(H,7,8)(H2,9,10,11)/q+1/p-3

> <INCHI_KEY>
CXUYLJRETJLXGW-UHFFFAOYNA-K

> <FORMULA>
C4H5NO7P

> <MOLECULAR_WEIGHT>
210.059

> <EXACT_MASS>
209.981460663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.165919264895063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-carboxylato-2-hydroxy-3-(phosphonatooxy)propyl]azaniumyl

> <JCHEM_LOGP>
-3.271808948875946

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6574694766871647

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3063746275761594

> <JCHEM_PKA_STRONGEST_BASIC>
-4.10866760077187

> <JCHEM_POLAR_SURFACE_AREA>
155.84

> <JCHEM_REFRACTIVITY>
45.94800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[1-carboxylato-2-hydroxy-3-(phosphonatooxy)propyl]ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339850 (4-phospho-hydroxy-L-threonine)
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PDB for NP0339850 (4-phospho-hydroxy-L-threonine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.127  -6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.461  -6.930   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.206  -6.930   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.461  -3.850   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0339850 (4-phospho-hydroxy-L-threonine)
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SMILES for NP0339850 (4-phospho-hydroxy-L-threonine)
[N+]C(C(O)COP([O-])([O-])=O)C([O-])=O
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INCHI for NP0339850 (4-phospho-hydroxy-L-threonine)
InChI=1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1H2,(H,7,8)(H2,9,10,11)/q+1/p-3
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H5NO7P
Average Mass210.0590 Da
Monoisotopic Mass209.98146 Da
IUPAC Name[1-carboxylato-2-hydroxy-3-(phosphonatooxy)propyl]azaniumyl
Traditional Name[1-carboxylato-2-hydroxy-3-(phosphonatooxy)propyl]ammonio
CAS Registry NumberNot Available
SMILES
[N+]C(C(O)COP([O-])([O-])=O)C([O-])=O
InChI Identifier
InChI=1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1H2,(H,7,8)(H2,9,10,11)/q+1/p-3
InChI KeyCXUYLJRETJLXGW-UHFFFAOYNA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.3ChemAxon
pKa (Strongest Acidic)1.31ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area155.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.95 m³·mol⁻¹ChemAxon
Polarizability15.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhao G, Winkler ME: 4-Phospho-hydroxy-L-threonine is an obligatory intermediate in pyridoxal 5'-phosphate coenzyme biosynthesis in Escherichia coli K-12. FEMS Microbiol Lett. 1996 Jan 15;135(2-3):275-80. doi:  10.1111/j.1574-6968.1996.tb08001.x. [PubMed:8595869  ]