Showing metabocard for Hydroxypyruvic acid (MMDBc0029629)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:35:18 UTC
Update Date2022-08-31 14:14:53 UTC
Metabolite IDMMDBc0029629
Metabolite Identification
Common NameHydroxypyruvic acid
DescriptionHydroxypyruvic acid is an intermediate in the metabolism of Glycine, serine and threonine. It is a substrate for Serine--pyruvate aminotransferase and Glyoxylate reductase/hydroxypyruvate reductase.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055d24adcfd58>


  Mrv1652307092016152D          

  7  6  0  0  0  0            999 V2000
    1.4291   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055d24adcfd58>

HMDB0001352
     RDKit          3D
Hydroxypyruvic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.1193    1.2488   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    0.2054   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.1835    0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -0.5434    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.5840    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.1250    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    1.0279   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.8629   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    0.0057    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.9418   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.7527   -0.2262 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
  3  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
M  END
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3D SDF for #<Metabolite:0x000055d24adcfd58>


  Mrv1652307092016152D          

  7  6  0  0  0  0            999 V2000
    1.4291   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029629

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)

> <INCHI_KEY>
HHDDCCUIIUWNGJ-UHFFFAOYSA-N

> <FORMULA>
C3H4O4

> <MOLECULAR_WEIGHT>
104.0615

> <EXACT_MASS>
104.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.16699861049387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-oxopropanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.7513740926666667

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.009350701452298

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5681387148679744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393691120437987

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
19.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxypyruvic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x000055d24adcfd58>

HMDB0001352
     RDKit          3D
Hydroxypyruvic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.1193    1.2488   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    0.2054   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.1835    0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -0.5434    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.5840    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.1250    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    1.0279   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.8629   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    0.0057    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.9418   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.7527   -0.2262 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
  3  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
M  END
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PDB for #<Metabolite:0x000055d24adcfd58>

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  O   UNK     0       2.668  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -1.925   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.668  -0.385   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.334   1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x000055d24adcfd58>

COMPND    HMDB0001352
HETATM    1  O1  UNL     1       1.119   1.249  -0.757  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.238   0.205  -0.065  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.525  -0.183   0.262  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.060  -0.543   0.360  1.00  0.00           C  
HETATM    5  O3  UNL     1       0.188  -1.584   1.050  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.313  -0.125   0.007  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.348   1.028  -0.751  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.065  -0.863  -0.229  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.925   0.006   0.928  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.820  -0.942  -0.578  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.788   1.753  -0.226  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    5    6
CONECT    6    7    9   10
CONECT    7   11
END
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SMILES for #<Metabolite:0x000055d24adcfd58>

OCC(=O)C(O)=O
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INCHI for #<Metabolite:0x000055d24adcfd58>

InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
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Synonyms
ValueSource
3-HydroxypyruvateKegg
3-Hydroxypyruvic acidKegg
HydroxypyruvateGenerator
3-Hydroxy-2-oxopropanoateHMDB
3-Hydroxy-2-oxopropanoic acidHMDB
beta-HydroxypyruvateHMDB
OH-PyrHMDB
OH-PyruvateHMDB
2-Oxo-3-hydroxypropanoic acidHMDB
2-Oxo-3-hydroxypropionic acidHMDB
3-Hydroxy-2-oxopropionic acidHMDB
Hydroxypyruvic acidHMDB
beta-Hydroxypyruvic acidHMDB
β-Hydroxypyruvic acidHMDB
Molecular FormulaC3H4O4
Average Mass104.0615
Monoisotopic Mass104.010958616
IUPAC Name3-hydroxy-2-oxopropanoic acid
Traditional Namehydroxypyruvic acid
CAS Registry Number1113-60-6
SMILES
OCC(=O)C(O)=O
InChI Identifier
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
InChI KeyHHDDCCUIIUWNGJ-UHFFFAOYSA-N