Showing metabocard for 3-Oxooctanoic acid (MMDBc0047807)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:43:37 UTC
Update Date2022-09-01 01:59:25 UTC
Metabolite IDMMDBc0047807
Metabolite Identification
Common Name3-Oxooctanoic acid
Description3-Oxooctanoic acid, also known as beta-oxocaprylic acid or 3-keto-N-caprylate, 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-Oxooctanoic acid exists in all eukaryotes, ranging from yeast to plants to humans. 3-Oxooctanoic 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-oxooctanoic acid a potential biomarker for the consumption of these foods. 3-Oxooctanoic 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-Oxooctanoic acid.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9d00100>


  Mrv0541 02241201182D          

 11 10  0  0  0  0            999 V2000
   12.3712   -7.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -6.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0857   -8.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -7.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239   -7.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -7.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -6.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c9d00100>

HMDB0010721
     RDKit          3D
3-Oxooctanoic acid
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.9237    0.4546   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    0.5953   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.7067    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6477    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.3172   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.2815    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -0.5108    1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.0216   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    0.0224    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -1.0488    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    1.2233    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    0.9092   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    1.0532    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.6189   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.9154   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.3980    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.9311    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.5205   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.6777    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -0.0049    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    0.6226   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.1632   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.8558   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    0.9360   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    2.1330    0.5464 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645c9d00100>


  Mrv0541 02241201182D          

 11 10  0  0  0  0            999 V2000
   12.3712   -7.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -6.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0857   -8.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -7.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239   -7.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -7.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -6.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047807

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)

> <INCHI_KEY>
FWNRRWJFOZIGQZ-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02280210134544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxooctanoic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
2.0327500963333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053952649308467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.577547409055533

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532970581031

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
40.968799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxooctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005645c9d00100>

HMDB0010721
     RDKit          3D
3-Oxooctanoic acid
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.9237    0.4546   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    0.5953   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.7067    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6477    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -0.3172   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.2815    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -0.5108    1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.0216   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    0.0224    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -1.0488    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    1.2233    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    0.9092   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    1.0532    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.6189   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.9154   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.3980    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.9311    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.5205   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.6777    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -0.0049    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    0.6226   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.1632   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.8558   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    0.9360   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    2.1330    0.5464 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
M  END
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PDB for #<Metabolite:0x00005645c9d00100>

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      23.093 -14.182   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.093 -12.654   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.427 -14.952   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.110 -14.182   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.444 -14.952   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.778 -14.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.101 -14.952   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.425 -14.182   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.759 -14.952   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.776 -14.952   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.425 -12.654   0.000  0.00  0.00           O+0
CONECT    1    2    3    9                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5   10                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8    1                                                       
CONECT   10    4                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00005645c9d00100>

COMPND    HMDB0010721
HETATM    1  C1  UNL     1       3.924   0.455  -0.537  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.479   0.595  -0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.999  -0.707   0.480  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.573  -0.648   0.941  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.406  -0.317  -0.164  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.778  -0.281   0.423  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.929  -0.511   1.619  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.983   0.022  -0.372  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.165   0.022   0.499  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.695  -1.049   0.863  1.00  0.00           O  
HETATM   11  O3  UNL     1      -4.703   1.223   0.923  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.085   0.909  -1.533  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.560   1.053   0.179  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.204  -0.619  -0.506  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.868   0.915  -0.979  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.382   1.398   0.643  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.623  -0.931   1.368  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.145  -1.520  -0.241  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.278  -1.678   1.289  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.443  -0.005   1.838  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.121   0.623  -0.637  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.327  -1.163  -0.901  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.108  -0.856  -1.076  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.868   0.936  -0.995  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.479   2.133   0.546  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7    8
CONECT    8    9   23   24
CONECT    9   10   10   11
CONECT   11   25
END
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SMILES for #<Metabolite:0x00005645c9d00100>

CCCCCC(=O)CC(O)=O
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INCHI for #<Metabolite:0x00005645c9d00100>

InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)
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Synonyms
ValueSource
3-Keto-N-caprylic acidChEBI
3-Ketooctanoic acidChEBI
beta-Ketocaprylic acidChEBI
beta-Ketooctanoic acidChEBI
beta-Oxocaprylic acidChEBI
beta-Oxooctanoic acidChEBI
3-Keto-N-caprylateGenerator
3-KetooctanoateGenerator
b-KetocaprylateGenerator
b-Ketocaprylic acidGenerator
beta-KetocaprylateGenerator
Β-ketocaprylateGenerator
Β-ketocaprylic acidGenerator
b-KetooctanoateGenerator
b-Ketooctanoic acidGenerator
beta-KetooctanoateGenerator
Β-ketooctanoateGenerator
Β-ketooctanoic acidGenerator
b-OxocaprylateGenerator
b-Oxocaprylic acidGenerator
beta-OxocaprylateGenerator
Β-oxocaprylateGenerator
Β-oxocaprylic acidGenerator
b-OxooctanoateGenerator
b-Oxooctanoic acidGenerator
beta-OxooctanoateGenerator
Β-oxooctanoateGenerator
Β-oxooctanoic acidGenerator
3-OxooctanoateGenerator
3-oxo-OctanoateHMDB
3-oxo-Octanoic acidHMDB
Molecular FormulaC8H14O3
Average Mass158.195
Monoisotopic Mass158.094294314
IUPAC Name3-oxooctanoic acid
Traditional Name3-oxooctanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)CC(O)=O
InChI Identifier
InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)
InChI KeyFWNRRWJFOZIGQZ-UHFFFAOYSA-N