Showing metabocard for Phosphohydroxypyruvic acid (MMDBc0029532)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:31:16 UTC
Update Date2022-08-31 13:42:30 UTC
Metabolite IDMMDBc0029532
Metabolite Identification
Common NamePhosphohydroxypyruvic acid
DescriptionPhosphohydroxypyruvic acid is a prduct of both enzyme phosphoglycerate dehydrogenase [EC 1.1.1.95] and phosphoserine transaminase [EC 2.6.1.52] in glycine, serine and threonine metabolism pathway (KEGG).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055c79c1e7a58>


  Mrv1652309042000172D          

 11 10  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055c79c1e7a58>

HMDB0001024
     RDKit          3D
Phosphohydroxypyruvic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.0928   -0.5447   -1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    0.0591   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    0.3960   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.3889    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.9997    1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.0583    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -0.6084   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.9059   -0.7673 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2618   -2.3131   -1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.1736   -1.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.7752    0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    1.3773   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    1.0279    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.5210    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    1.0882   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.0993    1.0638 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
  3 12  1  0
  6 13  1  0
  6 14  1  0
 10 15  1  0
 11 16  1  0
M  END
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3D SDF for #<Metabolite:0x000055c79c1e7a58>


  Mrv1652309042000172D          

 11 10  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029532

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=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)

> <INCHI_KEY>
LFLUCDOSQPJJBE-UHFFFAOYSA-N

> <FORMULA>
C3H5O7P

> <MOLECULAR_WEIGHT>
184.0414

> <EXACT_MASS>
183.977289026

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.689006616785997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-0.8749401239999998

> <ALOGPS_LOGS>
-1.14

> <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>
121.13

> <JCHEM_REFRACTIVITY>
30.564799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphohydroxypyruvate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x000055c79c1e7a58>

HMDB0001024
     RDKit          3D
Phosphohydroxypyruvic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.0928   -0.5447   -1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    0.0591   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    0.3960   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.3889    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.9997    1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.0583    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -0.6084   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.9059   -0.7673 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2618   -2.3131   -1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.1736   -1.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.7752    0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    1.3773   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    1.0279    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.5210    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    1.0882   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.0993    1.0638 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
  3 12  1  0
  6 13  1  0
  6 14  1  0
 10 15  1  0
 11 16  1  0
M  END
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PDB for #<Metabolite:0x000055c79c1e7a58>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   11                                                            
CONECT    8   11                                                            
CONECT    9   11                                                            
CONECT   10    1   11                                                       
CONECT   11    7    8    9   10                                             
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x000055c79c1e7a58>

COMPND    HMDB0001024
HETATM    1  O1  UNL     1       2.093  -0.545  -1.736  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.490   0.059  -0.725  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.811   0.396  -0.617  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.546   0.389   0.308  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.955   1.000   1.327  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.104   0.058   0.262  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.274  -0.608  -0.880  1.00  0.00           O  
HETATM    8  P1  UNL     1      -1.941  -0.906  -0.767  1.00  0.00           P  
HETATM    9  O5  UNL     1      -2.262  -2.313  -1.227  1.00  0.00           O  
HETATM   10  O6  UNL     1      -2.836   0.174  -1.699  1.00  0.00           O  
HETATM   11  O7  UNL     1      -2.475  -0.775   0.833  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.063   1.377  -0.628  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.452   1.028   0.291  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.240  -0.521   1.134  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.762   1.088  -1.365  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.822   0.099   1.064  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    5    6
CONECT    6    7   13   14
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   15
CONECT   11   16
END
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SMILES for #<Metabolite:0x000055c79c1e7a58>

OC(=O)C(=O)COP(O)(O)=O
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INCHI for #<Metabolite:0x000055c79c1e7a58>

InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
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Synonyms
ValueSource
3-Phosphohydroxypyruvic acidChEBI
Hydroxypyruvic acid phosphateChEBI
3-Phosphonooxypyruvic acidKegg
3-PhosphohydroxypyruvateKegg
3-PhosphooxypyruvateKegg
Hydroxypyruvate phosphateGenerator
Hydroxypyruvic acid phosphoric acidGenerator
3-PhosphonooxypyruvateGenerator
3-Phosphooxypyruvic acidGenerator
PhosphohydroxypyruvateGenerator
2-oxo-3-(Phosphonooxy)-propanoateHMDB
2-oxo-3-(Phosphonooxy)-propanoic acidHMDB
3-PhosphonatooxypyruvateHMDB
2-Oxo-3-(phosphonooxy)propanoic acidHMDB
2-Oxo-3-(phosphonooxy)propionic acidHMDB
Phosphohydroxypyruvic acidHMDB
Molecular FormulaC3H5O7P
Average Mass184.0414
Monoisotopic Mass183.977289026
IUPAC Name2-oxo-3-(phosphonooxy)propanoic acid
Traditional Namephosphohydroxypyruvate
CAS Registry Number3913-50-6
SMILES
OC(=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)
InChI KeyLFLUCDOSQPJJBE-UHFFFAOYSA-N