Showing metabocard for 2-oxopentanoic acid (MMDBc0055276)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:48:00 UTC
Update Date2022-08-12 20:09:19 UTC
Metabolite IDMMDBc0055276
Metabolite Identification
Common Name2-oxopentanoic acid
Description2-Oxopentanoate, also known as 2-oxovalerate or 2-oxovaleric acid, 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 a significant number of articles have been published on 2-Oxopentanoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf4192ad8>


  Mrv1652306172221482D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
M  CHG  1   7  -1
M  END
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3D MOL for #<Metabolite:0x00007fecf4192ad8>

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3D SDF for #<Metabolite:0x00007fecf4192ad8>

  Mrv1652306172221482D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
MMDBc0055276

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1

> <INCHI_KEY>
KDVFRMMRZOCFLS-UHFFFAOYSA-M

> <FORMULA>
C5H7O3

> <MOLECULAR_WEIGHT>
115.109

> <EXACT_MASS>
115.040067665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.789098522984428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopentanoate

> <JCHEM_LOGP>
1.210978465333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3807740318508506

> <JCHEM_PKA_STRONGEST_BASIC>
-9.65651050049784

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
38.054700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-oxovalerate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf4192ad8>
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PDB for #<Metabolite:0x00007fecf4192ad8>
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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007fecf4192ad8>
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SMILES for #<Metabolite:0x00007fecf4192ad8>
CCCC(=O)C([O-])=O
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INCHI for #<Metabolite:0x00007fecf4192ad8>
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
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Synonyms
ValueSource
2-OxovalerateChEBI
alpha-KetovalerateChEBI
2-Oxovaleric acidGenerator
a-KetovalerateGenerator
a-Ketovaleric acidGenerator
alpha-Ketovaleric acidGenerator
Α-ketovalerateGenerator
Α-ketovaleric acidGenerator
2-Oxopentanoic acidGenerator
2-Ketopentanoic acid, sodium saltMeSH
2-KetovalerateMeSH
2-Ketopentanoic acidMeSH
Molecular FormulaC5H7O3
Average Mass115.109
Monoisotopic Mass115.040067665
IUPAC Name2-oxopentanoate
Traditional Name2-oxovalerate
CAS Registry NumberNot Available
SMILES
CCCC(=O)C([O-])=O
InChI Identifier
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
InChI KeyKDVFRMMRZOCFLS-UHFFFAOYSA-M