Showing metabocard for 5-oxopentanoic acid (MMDBc0055582)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:59:28 UTC
Update Date2022-08-12 20:09:25 UTC
Metabolite IDMMDBc0055582
Metabolite Identification
Common Name5-oxopentanoic acid
Description5-Oxopentanoate, also known as 5-oxovalerate or 5-oxovaleric acid, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on 5-Oxopentanoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f53901a6f68>

  Mrv1652306172221592D          

  8  7  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  5  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  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007f53901a6f68>

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3D SDF for #<Metabolite:0x00007f53901a6f68>
  Mrv1652306172221592D          

  8  7  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  5  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  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0055582

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1

> <INCHI_KEY>
VBKPPDYGFUZOAJ-UHFFFAOYSA-M

> <FORMULA>
C5H7O3

> <MOLECULAR_WEIGHT>
115.109

> <EXACT_MASS>
115.040067665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.853629225284948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-oxopentanoate

> <JCHEM_LOGP>
-0.11253055466666681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.323422671741532

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.327464753900723

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944627704913942

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
38.0497

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-oxopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f53901a6f68>
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PDB for #<Metabolite:0x00007f53901a6f68>
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       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    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:0x00007f53901a6f68>
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SMILES for #<Metabolite:0x00007f53901a6f68>
[O-]C(=O)CCCC=O
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INCHI for #<Metabolite:0x00007f53901a6f68>
InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1
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Synonyms
ValueSource
5-OxovalerateChEBI
5-Oxovaleric acidGenerator
5-Oxopentanoic acidGenerator
Molecular FormulaC5H7O3
Average Mass115.109
Monoisotopic Mass115.040067665
IUPAC Name5-oxopentanoate
Traditional Name5-oxopentanoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCCC=O
InChI Identifier
InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1
InChI KeyVBKPPDYGFUZOAJ-UHFFFAOYSA-M