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Showing NP-Card for 2-phospho-D-glycerate (NP0339806)

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Record Information
Version2.0
Created at2024-09-11 23:38:36 UTC
Updated at2024-09-11 23:38:36 UTC
NP-MRD IDNP0339806
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-phospho-D-glycerate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339806 (2-phospho-D-glycerate)


  Mrv2104 05272302102D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  3   3  -1   8  -1   9  -1
M  END
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3D MOL for NP0339806 (2-phospho-D-glycerate)

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3D SDF for NP0339806 (2-phospho-D-glycerate)

  Mrv2104 05272302102D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  3   3  -1   8  -1   9  -1
M  END
> <DATABASE_ID>
NP0339806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(OP([O-])([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3

> <INCHI_KEY>
GXIURPTVHJPJLF-UHFFFAOYNA-K

> <FORMULA>
C3H4O7P

> <MOLECULAR_WEIGHT>
183.033

> <EXACT_MASS>
182.971110207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.40177003831047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-(phosphonatooxy)propanoate

> <JCHEM_LOGP>
-1.642305516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.483549412336351

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8080623457428864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640832510433764

> <JCHEM_POLAR_SURFACE_AREA>
132.78

> <JCHEM_REFRACTIVITY>
39.850100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-phosphoglycerate(3-)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339806 (2-phospho-D-glycerate)
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PDB for NP0339806 (2-phospho-D-glycerate)
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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -0.000   2.667   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -1.540   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.000   4.207   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.000   1.127   0.000  0.00  0.00           O-1
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0339806 (2-phospho-D-glycerate)
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SMILES for NP0339806 (2-phospho-D-glycerate)
OCC(OP([O-])([O-])=O)C([O-])=O
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INCHI for NP0339806 (2-phospho-D-glycerate)
InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3
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SynonymsNot Available
Chemical FormulaC3H4O7P
Average Mass183.0330 Da
Monoisotopic Mass182.97111 Da
IUPAC Name3-hydroxy-2-(phosphonatooxy)propanoate
Traditional Name2-phosphoglycerate(3-)
CAS Registry NumberNot Available
SMILES
OCC(OP([O-])([O-])=O)C([O-])=O
InChI Identifier
InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3
InChI KeyGXIURPTVHJPJLF-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-1.6ChemAxon
pKa (Strongest Acidic)0.81ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area132.78 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.85 m³·mol⁻¹ChemAxon
Polarizability12.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available