Showing metabocard for 3-oxoisoapionate (MMDBc0055414)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:29 UTC
Update Date2025-10-07 16:09:07 UTC
Metabolite IDMMDBc0055414
Metabolite Identification
Common Name3-oxoisoapionate
Description3-oxoisoapionate is a member of the class of metabolites known as keto acids. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its biological significance and potential implications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab3f9d710>


  Mrv1652306172221512D          

 11 10  0  0  0  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   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
    0.1105    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  CHG  1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007f9ab3f9d710>

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3D SDF for #<Metabolite:0x00007f9ab3f9d710>

  Mrv1652306172221512D          

 11 10  0  0  0  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   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
    0.1105    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
MMDBc0055414

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O6/c6-1-3(8)5(11,2-7)4(9)10/h6-7,11H,1-2H2,(H,9,10)/p-1

> <INCHI_KEY>
HBARXKFONQENLN-UHFFFAOYSA-M

> <FORMULA>
C5H7O6

> <MOLECULAR_WEIGHT>
163.106

> <EXACT_MASS>
163.024811525

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.205256721436053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-2-(hydroxymethyl)-3-oxobutanoate

> <JCHEM_LOGP>
-2.1480423330000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.406106593980255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.051982023010119

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2507788414358547

> <JCHEM_POLAR_SURFACE_AREA>
117.89

> <JCHEM_REFRACTIVITY>
42.673399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-2-(hydroxymethyl)-3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9ab3f9d710>
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PDB for #<Metabolite:0x00007f9ab3f9d710>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.207   3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    5    7                                                       
CONECT    3    1    5    8                                                  
CONECT    4    5    9   10                                                  
CONECT    5    2    3    4   11                                             
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007f9ab3f9d710>
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SMILES for #<Metabolite:0x00007f9ab3f9d710>
OCC(=O)C(O)(CO)C([O-])=O
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INCHI for #<Metabolite:0x00007f9ab3f9d710>
InChI=1S/C5H8O6/c6-1-3(8)5(11,2-7)4(9)10/h6-7,11H,1-2H2,(H,9,10)/p-1
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Synonyms
ValueSource
3-Oxoisoapionic acidGenerator
Molecular FormulaC5H7O6
Average Mass163.106
Monoisotopic Mass163.024811525
IUPAC Name2,4-dihydroxy-2-(hydroxymethyl)-3-oxobutanoate
Traditional Name2,4-dihydroxy-2-(hydroxymethyl)-3-oxobutanoate
CAS Registry NumberNot Available
SMILES
OCC(=O)C(O)(CO)C([O-])=O
InChI Identifier
InChI=1S/C5H8O6/c6-1-3(8)5(11,2-7)4(9)10/h6-7,11H,1-2H2,(H,9,10)/p-1
InChI KeyHBARXKFONQENLN-UHFFFAOYSA-M