Showing metabocard for Imidazole pyruvate (MMDBc0031705)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:45:07 UTC
Update Date2022-08-31 18:23:38 UTC
Metabolite IDMMDBc0031705
Metabolite Identification
Common NameImidazole pyruvate
DescriptionImidazole pyruvate is a member of the chemical class known as Imidazolyl Carboxylic Acids and Derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. It is involved in histidiine metabolism and degradation.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed15791918>


  Mrv0541 08091208242D          

 11 11  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fed15791918>

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3D SDF for #<Metabolite:0x00007fed15791918>

  Mrv0541 08091208242D          

 11 11  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031705

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)C(=O)CC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)

> <INCHI_KEY>
JEJNWEREQWMOHB-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O3

> <MOLECULAR_WEIGHT>
154.1234

> <EXACT_MASS>
154.037842068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.421780784251265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-imidazol-5-yl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.124889965490174

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.800511461389714

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6946732517793426

> <JCHEM_PKA_STRONGEST_BASIC>
6.69420357611656

> <JCHEM_POLAR_SURFACE_AREA>
83.05000000000001

> <JCHEM_REFRACTIVITY>
35.5439

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(imidazol-5-yl)pyruvic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fed15791918>
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PDB for #<Metabolite:0x00007fed15791918>
HEADER    PROTEIN                                 09-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4    7                                                       
CONECT    3    7    8                                                       
CONECT    4    1    2    8                                                  
CONECT    5    1    6    9                                                  
CONECT    6    5   10   11                                                  
CONECT    7    2    3                                                       
CONECT    8    3    4                                                       
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007fed15791918>
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SMILES for #<Metabolite:0x00007fed15791918>
OC(=O)C(=O)CC1=CN=CN1
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INCHI for #<Metabolite:0x00007fed15791918>
InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)
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Synonyms
ValueSource
3-(Imidazol-5-yl)pyruvateChEBI
Imidazol-5-yl-pyruvateChEBI
Imidazole pyruvic acidChEBI
3-(Imidazol-5-yl)pyruvic acidGenerator
Imidazol-5-yl-pyruvic acidGenerator
Imidazole pyruvateChEBI
Imidazole-4-pyruvic acidMeSH
2-Hydroxy-3-(1H-imidazol-4-yl)acrylic acidMeSH
Molecular FormulaC6H6N2O3
Average Mass154.1234
Monoisotopic Mass154.037842068
IUPAC Name3-(1H-imidazol-5-yl)-2-oxopropanoic acid
Traditional Name3-(imidazol-5-yl)pyruvic acid
CAS Registry Number2504-83-8
SMILES
OC(=O)C(=O)CC1=CN=CN1
InChI Identifier
InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)
InChI KeyJEJNWEREQWMOHB-UHFFFAOYSA-N