Showing metabocard for 2,5-Dioxopentanoate (MMDBc0049958)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:47:05 UTC
Update Date2025-01-16 10:14:27 UTC
Metabolite IDMMDBc0049958
Metabolite Identification
Common Name2,5-Dioxopentanoate
DescriptionThis compound belongs to the family of Short-chain Keto Acids and Derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9230acfdb8>


  Mrv0541 05161317562D          

  9  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9230acfdb8>

HMDB0060365
     RDKit          3D
2,5-Dioxopentanoate
 15 14  0  0  0  0  0  0  0  0999 V2000
    3.5712    0.4421   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -0.2578   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    0.3670   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.6765    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    0.0481    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.5102    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    0.2103   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.2682   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    0.8865   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -1.3232   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.9499    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.0793   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.3544    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.3079   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    0.6945    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  9 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9230acfdb8>


  Mrv0541 05161317562D          

  9  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049958

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)C(=O)CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)

> <INCHI_KEY>
VHKNBDIQDAXGBL-UHFFFAOYSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.222607527519521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dioxopentanoic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.2678795520000001

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.029919491750867

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8840687435844696

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9536088119585395

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
27.957600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxoglutarate semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9230acfdb8>

HMDB0060365
     RDKit          3D
2,5-Dioxopentanoate
 15 14  0  0  0  0  0  0  0  0999 V2000
    3.5712    0.4421   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -0.2578   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    0.3670   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.6765    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    0.0481    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.5102    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    0.2103   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.2682   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    0.8865   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -1.3232   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.9499    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.0793   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.3544    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.3079   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    0.6945    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  9 15  1  0
M  END
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PDB for #<Metabolite:0x00007f9230acfdb8>

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   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
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    5    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007f9230acfdb8>

COMPND    HMDB0060365
HETATM    1  O1  UNL     1       3.571   0.442  -0.470  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.604  -0.258  -0.306  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.293   0.367  -0.044  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.197  -0.676   0.133  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.067   0.048   0.390  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.269   0.510   1.527  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.040   0.210  -0.666  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.799  -0.268  -1.798  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.224   0.887  -0.432  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.690  -1.323  -0.349  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.315   0.950   0.900  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.977   1.079  -0.838  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.436  -1.354   0.960  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.091  -1.308  -0.781  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.777   0.694   0.397  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6    7
CONECT    7    8    8    9
CONECT    9   15
END
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SMILES for #<Metabolite:0x00007f9230acfdb8>

OC(=O)C(=O)CCC=O
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INCHI for #<Metabolite:0x00007f9230acfdb8>

InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)
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Synonyms
ValueSource
2-Oxoglutarate semialdehydeChEBI
2-Oxoglutaric acid semialdehydeGenerator
2,5-Dioxopentanoic acidGenerator
2,5-DioxopentanoateChEBI
Molecular FormulaC5H6O4
Average Mass130.0987
Monoisotopic Mass130.02660868
IUPAC Name2,5-dioxopentanoic acid
Traditional Name2-oxoglutarate semialdehyde
CAS Registry NumberNot Available
SMILES
OC(=O)C(=O)CCC=O
InChI Identifier
InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)
InChI KeyVHKNBDIQDAXGBL-UHFFFAOYSA-N