Showing metabocard for 3-Oxohexanoic acid (MMDBc0047804)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:43:28 UTC
Update Date2022-09-01 01:59:22 UTC
Metabolite IDMMDBc0047804
Metabolite Identification
Common Name3-Oxohexanoic acid
Description3-Oxohexanoic acid, also known as 3-oxohexanoate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 3-Oxohexanoic acid exists in all eukaryotes, ranging from yeast to plants to humans. In humans, 3-oxohexanoic acid is involved in the fatty acid biosynthesis pathway. 3-Oxohexanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-oxohexanoic acid a potential biomarker for the consumption of these foods. 3-Oxohexanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 3-Oxohexanoic acid.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3e430d20>


  Mrv0541 02241201182D          

  9  8  0  0  0  0            999 V2000
   11.5906   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0179   -9.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb3e430d20>

HMDB0010717
     RDKit          3D
3-Oxohexanoic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.0569    0.1822    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    0.7298   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.3868   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.0670   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    0.8045   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.3946    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.1201   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    0.8919   -0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.2661    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    1.0010    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.2013   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.6535    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    1.6248   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    0.9797    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.2272    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.7741   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0249    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -1.4978    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.3821    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb3e430d20>


  Mrv0541 02241201182D          

  9  8  0  0  0  0            999 V2000
   11.5906   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0179   -9.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047804

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
BDCLDNALSPBWPQ-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.107100832891428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxohexanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.1436127663333333

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05721981236464

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.367316556294894

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537351776401355

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.766800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb3e430d20>

HMDB0010717
     RDKit          3D
3-Oxohexanoic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.0569    0.1822    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    0.7298   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.3868   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.0670   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    0.8045   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.3946    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.1201   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    0.8919   -0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.2661    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    1.0010    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.2013   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.6535    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    1.6248   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    0.9797    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.2272    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.7741   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0249    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -1.4978    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.3821    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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PDB for #<Metabolite:0x00007fdb3e430d20>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      21.636 -17.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.297 -16.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.968 -16.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.964 -17.433   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.297 -15.116   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.300 -17.433   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.968 -15.116   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.625 -16.660   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.293 -17.433   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6    7                                                  
CONECT    4    2    8                                                       
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    4    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007fdb3e430d20>

COMPND    HMDB0010717
HETATM    1  C1  UNL     1      -3.057   0.182   0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.642   0.730  -0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.756  -0.387  -0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.652   0.067  -0.720  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.880   0.804  -1.664  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.650  -0.395   0.249  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.007   0.120  -0.018  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.280   0.892  -0.988  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.024  -0.266   0.838  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.741   1.001   0.432  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.327  -0.201  -0.905  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.044  -0.653   0.847  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.655   1.625  -0.651  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.218   0.980   0.983  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.849  -1.227   0.169  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.117  -0.774  -1.524  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.380  -0.025   1.282  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.602  -1.498   0.315  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.931  -0.382   1.837  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    5    6
CONECT    6    7   17   18
CONECT    7    8    8    9
CONECT    9   19
END
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SMILES for #<Metabolite:0x00007fdb3e430d20>

CCCC(=O)CC(O)=O
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INCHI for #<Metabolite:0x00007fdb3e430d20>

InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
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Synonyms
ValueSource
3-OxohexanoateChEBI
Molecular FormulaC6H10O3
Average Mass130.1418
Monoisotopic Mass130.062994186
IUPAC Name3-oxohexanoic acid
Traditional Name3-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
CCCC(=O)CC(O)=O
InChI Identifier
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
InChI KeyBDCLDNALSPBWPQ-UHFFFAOYSA-N