Showing metabocard for 4-Hydroxy-2-oxopentanoate (MMDBc0030018)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:50:51 UTC
Update Date2022-08-31 17:38:42 UTC
Metabolite IDMMDBc0030018
Metabolite Identification
Common Name4-Hydroxy-2-oxopentanoate
Description4-hydroxy-2-oxopentanoate is a member of the chemical class known as Straight Chain Fatty Acids. These are fatty acids with a straight aliphatic chain. 4-hydroxy-2-oxopentanoate is invovled in Phenylpropionic acid degradation. r 15;80(8):2939-48.)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1220015020>


  Mrv0541 01211515272D          

  9  8  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
    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  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
    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
  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
  6  3  1  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  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007f1220015020>

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3D SDF for #<Metabolite:0x00007f1220015020>

  Mrv0541 01211515272D          

  9  8  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
    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  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
    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
  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
  6  3  1  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  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0030018

> <DATABASE_NAME>
MIME

> <SMILES>
CC(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

> <INCHI_KEY>
HFKQINMYQUXOCH-UHFFFAOYSA-M

> <FORMULA>
C5H7O4

> <MOLECULAR_WEIGHT>
131.108

> <EXACT_MASS>
131.034982285

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.522137066089428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2-oxopentanoate

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.09778633166666663

> <ALOGPS_LOGS>
0.34

> <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

> <ALOGPS_SOLUBILITY>
3.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-oxovalerate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f1220015020>
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PDB for #<Metabolite:0x00007f1220015020>
HEADER    PROTEIN                                 21-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-15         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
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    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:0x00007f1220015020>
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SMILES for #<Metabolite:0x00007f1220015020>
CC(O)CC(=O)C([O-])=O
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INCHI for #<Metabolite:0x00007f1220015020>
InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1
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Synonyms
ValueSource
4-Hydroxy-2-oxopentanoic acidGenerator
4-Hydroxy-2-oxovalerateMeSH
Molecular FormulaC5H7O4
Average Mass131.108
Monoisotopic Mass131.034982285
IUPAC Name4-hydroxy-2-oxopentanoate
Traditional Name4-hydroxy-2-oxovalerate
CAS Registry Number3318-73-8
SMILES
CC(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
InChI KeyHFKQINMYQUXOCH-UHFFFAOYSA-M