Showing metabocard for 3-oxoisoapionate (MMDBc0055414)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:29 UTC
Update Date2022-08-12 20:09:22 UTC
Metabolite IDMMDBc0055414
Metabolite Identification
Common Name3-oxoisoapionate
Description3-oxoisoapionate belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Based on a literature review very few articles have been published on 3-oxoisoapionate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf135e9a0>


  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:0x00007fecf135e9a0>

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3D SDF for #<Metabolite:0x00007fecf135e9a0>

  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:0x00007fecf135e9a0>
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PDB for #<Metabolite:0x00007fecf135e9a0>
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:0x00007fecf135e9a0>
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SMILES for #<Metabolite:0x00007fecf135e9a0>
OCC(=O)C(O)(CO)C([O-])=O
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INCHI for #<Metabolite:0x00007fecf135e9a0>
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