Showing metabocard for (S)-4-hydroxy-2-oxopentanoic acid (MMDBc0055066)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:08 UTC
Update Date2022-08-12 20:09:12 UTC
Metabolite IDMMDBc0055066
Metabolite Identification
Common Name(S)-4-hydroxy-2-oxopentanoic acid
Description(S)-4-hydroxy-2-oxopentanoate 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 small amount of articles have been published on (S)-4-hydroxy-2-oxopentanoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb70972220>


  Mrv1652306172221412D          

 10  9  0  0  1  0            999 V2000
   -0.1914    0.7145    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
    0.5230    1.1270    0.0000 C   0  0  1  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
    0.5230    1.9520    0.0000 O   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
    0.5230    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  1  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  1  1  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb70972220>

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3D SDF for #<Metabolite:0x00007fdb70972220>

  Mrv1652306172221412D          

 10  9  0  0  1  0            999 V2000
   -0.1914    0.7145    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
    0.5230    1.1270    0.0000 C   0  0  1  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
    0.5230    1.9520    0.0000 O   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
    0.5230    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  1  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  1  1  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0055066

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(O)CC(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1/t3-/m0/s1

> <INCHI_KEY>
HFKQINMYQUXOCH-VKHMYHEASA-M

> <FORMULA>
C5H7O4

> <MOLECULAR_WEIGHT>
131.108

> <EXACT_MASS>
131.034982285

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.52368115146007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-hydroxy-2-oxopentanoate

> <JCHEM_LOGP>
-0.09778633166666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.499099279747792

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.107208587421446

> <JCHEM_PKA_STRONGEST_BASIC>
-2.593847924747535

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
39.6472

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hydroxy-2-oxopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb70972220>
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PDB for #<Metabolite:0x00007fdb70972220>
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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   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       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       0.976   0.564   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    6   10                                             
CONECT    4    2    5    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007fdb70972220>
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SMILES for #<Metabolite:0x00007fdb70972220>
[H][C@@](C)(O)CC(=O)C([O-])=O
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INCHI for #<Metabolite:0x00007fdb70972220>
InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1/t3-/m0/s1
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Synonyms
ValueSource
(4S)-4-Hydroxy-2-ketopentanoateChEBI
(4S)-4-Hydroxy-2-ketopentanoic acidGenerator
(S)-4-Hydroxy-2-oxopentanoic acidGenerator
Molecular FormulaC5H7O4
Average Mass131.108
Monoisotopic Mass131.034982285
IUPAC Name(4S)-4-hydroxy-2-oxopentanoate
Traditional Name(4S)-4-hydroxy-2-oxopentanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(O)CC(=O)C([O-])=O
InChI Identifier
InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1/t3-/m0/s1
InChI KeyHFKQINMYQUXOCH-VKHMYHEASA-M