Showing metabocard for 3-Phosphonatooxypyruvate(3-) (MMDBc0033206)

Plant
Animal
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 04:39:02 UTC
Update Date2025-10-07 16:07:57 UTC
Metabolite IDMMDBc0033206
Metabolite Identification
Common Name3-Phosphonatooxypyruvate(3-)
Description3-Phosphonatooxypyruvate(3-) is a phosphonate compound belonging to the class of organic phosphates. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f2e3bd63808>


  Mrv0541 02241222532D          

 11 10  0  0  0  0            999 V2000
   -0.6039   -3.3000    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 O   0  0  0  0  0  0  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  5  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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  3   1  -1   9  -1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007f2e3bd63808>

HMDB0304153
     RDKit          3D
3-phospho-hydroxypyruvate
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5668    1.6709   -0.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.7776    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.9726    0.4778 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4907   -0.4291    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -1.2949    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -0.6453    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.4385   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    0.2679   -0.7311 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4891    1.5080   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    0.2091    0.6698 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3754   -1.1426   -1.6051 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0014   -1.5526   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.7801    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
  6 13  1  0
M  CHG  3   3  -1  10  -1  11  -1
M  END
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3D SDF for #<Metabolite:0x00007f2e3bd63808>


  Mrv0541 02241222532D          

 11 10  0  0  0  0            999 V2000
   -0.6039   -3.3000    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 O   0  0  0  0  0  0  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  5  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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  3   1  -1   9  -1  10  -1
M  END
> <DATABASE_ID>
MMDBc0033206

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3

> <INCHI_KEY>
LFLUCDOSQPJJBE-UHFFFAOYSA-K

> <FORMULA>
C3H2O7P

> <MOLECULAR_WEIGHT>
181.0175

> <EXACT_MASS>
180.95381393

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.707053784981882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.8749401239999998

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.771821818294329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0202501691523165

> <JCHEM_POLAR_SURFACE_AREA>
129.62

> <JCHEM_REFRACTIVITY>
39.15850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phosphonooxypyruvate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f2e3bd63808>

HMDB0304153
     RDKit          3D
3-phospho-hydroxypyruvate
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5668    1.6709   -0.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.7776    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.9726    0.4778 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4907   -0.4291    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -1.2949    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -0.6453    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.4385   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    0.2679   -0.7311 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4891    1.5080   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    0.2091    0.6698 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3754   -1.1426   -1.6051 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0014   -1.5526   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.7801    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
  6 13  1  0
M  CHG  3   3  -1  10  -1  11  -1
M  END
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PDB for #<Metabolite:0x00007f2e3bd63808>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.127  -6.160   0.000  0.00  0.00           O-1
HETATM    2  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.461  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007f2e3bd63808>

COMPND    HMDB0304153
HETATM    1  O1  UNL     1       1.567   1.671  -0.451  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.168   0.778   0.199  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.515   0.973   0.478  1.00  0.00           O1-
HETATM    4  C2  UNL     1       1.491  -0.429   0.653  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.126  -1.295   1.297  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.059  -0.645   0.361  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.431   0.438  -0.359  1.00  0.00           O  
HETATM    8  P1  UNL     1      -2.060   0.268  -0.731  1.00  0.00           P  
HETATM    9  O5  UNL     1      -2.489   1.508  -1.496  1.00  0.00           O  
HETATM   10  O6  UNL     1      -3.020   0.209   0.670  1.00  0.00           O1-
HETATM   11  O7  UNL     1      -2.375  -1.143  -1.605  1.00  0.00           O1-
HETATM   12  H1  UNL     1       0.001  -1.553  -0.299  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.551  -0.780   1.285  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    6
CONECT    6    7   12   13
CONECT    7    8
CONECT    8    9    9   10   11
END
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SMILES for #<Metabolite:0x00007f2e3bd63808>

[O-]C(=O)C(=O)COP([O-])([O-])=O
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INCHI for #<Metabolite:0x00007f2e3bd63808>

InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3
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Synonyms
ValueSource
3-PhosphohydroxypyruvateChEBI
3-PhosphonooxypyruvateChEBI
3-PhosphooxypyruvateChEBI
PhosphohydroxypyruvateChEBI
3-Phosphohydroxypyruvic acidGenerator
3-Phosphonooxypyruvic acidGenerator
3-Phosphooxypyruvic acidGenerator
Phosphohydroxypyruvic acidGenerator
3-Phosphonatooxypyruvic acid(3-)Generator
3-phospho-HydroxypyruvateChEBI
3-phospho-Hydroxypyruvic acidGenerator
Molecular FormulaC3H2O7P
Average Mass181.0175
Monoisotopic Mass180.95381393
IUPAC Name2-oxo-3-(phosphonatooxy)propanoate
Traditional Name3-phosphonooxypyruvate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C(=O)COP([O-])([O-])=O
InChI Identifier
InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3
InChI KeyLFLUCDOSQPJJBE-UHFFFAOYSA-K