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Showing metabocard for Alpha-Ketooctanoic acid (HMDB0013211)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-11-30 15:51:02 UTC
Update Date2023-02-21 17:17:56 UTC
HMDB IDHMDB0013211
Secondary Accession Numbers
  • HMDB13211
Metabolite Identification
Common NameAlpha-Ketooctanoic acid
Descriptionalpha-Ketooctanoic acid is a branched-chain alpha-keto acid. Branched-chain alpha-keto acids are the intermediate metabolites of branched-chain amino acids. Changes in the blood levels of these alpha-keto acids may indicate disturbances in the metabolism of the original substrates. Therefore the analysis of these alpha-keto acids in the blood may offer important information on the biochemical effects of alcohol in the body.
Structure
Data?1676999876
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013211 (Alpha-Ketooctanoic acid)

  Mrv1652303102016502D          

 11 10  0  0  0  0            999 V2000
    7.1467  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8592  -16.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842  -16.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -17.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -16.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -17.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0013211 (Alpha-Ketooctanoic acid)

HMDB0013211
     RDKit          3D
Alpha-Ketooctanoic acid
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.2645   -0.1751   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -1.0277    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -0.2194    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    0.8626    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    0.3037   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.6365   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    0.0143    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.2551    1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.3726    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.1377   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9748    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    0.3378   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -0.8641   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    0.5120    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -1.7540    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -1.5871   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.1576    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -0.9227    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.6038   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    1.4220    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    1.0796   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -0.2919   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.9834   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.5602    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    1.9885    1.0338 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  1  0
  7  8  2  0
  7  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
  6 23  1  0
  6 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0013211 (Alpha-Ketooctanoic acid)

  Mrv1652303102016502D          

 11 10  0  0  0  0            999 V2000
    7.1467  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8592  -16.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842  -16.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -17.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -16.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -17.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013211

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)C(O)=O

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

> <INCHI_KEY>
GPPUPQFYDYLTIY-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.350067805060064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxooctanoic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.5446844603333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7389876825890194

> <JCHEM_PKA_STRONGEST_BASIC>
-9.656703205204686

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
41.0206

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-keto-n-caprylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013211 (Alpha-Ketooctanoic acid)

HMDB0013211
     RDKit          3D
Alpha-Ketooctanoic acid
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.2645   -0.1751   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -1.0277    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -0.2194    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    0.8626    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    0.3037   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.6365   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    0.0143    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.2551    1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.3726    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.1377   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9748    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    0.3378   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -0.8641   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    0.5120    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -1.7540    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -1.5871   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.1576    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -0.9227    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.6038   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    1.4220    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    1.0796   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -0.2919   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.9834   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.5602    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    1.9885    1.0338 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  1  0
  7  8  2  0
  7  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
  6 23  1  0
  6 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0013211 (Alpha-Ketooctanoic acid)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      13.341 -27.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.881 -27.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.651 -28.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.191 -28.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.961 -29.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.501 -29.979   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.271 -31.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.811 -31.313   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      22.581 -32.647   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.581 -29.979   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      19.501 -32.647   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0013211 (Alpha-Ketooctanoic acid)

COMPND    HMDB0013211
HETATM    1  C1  UNL     1      -3.264  -0.175  -0.481  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.204  -1.028   0.174  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.291  -0.219   1.064  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.564   0.863   0.303  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.294   0.304  -0.798  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.358  -0.637  -0.303  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.294   0.014   0.645  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.928   0.255   1.814  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.627   0.373   0.228  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.003   0.138  -0.935  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.490   0.975   1.111  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.830   0.338  -1.368  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.043  -0.864  -0.868  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.752   0.512   0.212  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.735  -1.754   0.827  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.674  -1.587  -0.595  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.845   0.158   1.922  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.522  -0.923   1.446  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.255   1.604  -0.152  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.066   1.422   1.020  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.788   1.080  -1.397  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.369  -0.292  -1.475  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.917  -0.983  -1.213  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.932  -1.560   0.142  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.654   1.988   1.034  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   23   24
CONECT    7    8    8    9
CONECT    9   10   10   11
CONECT   11   25
END
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SMILES for HMDB0013211 (Alpha-Ketooctanoic acid)

CCCCCCC(=O)C(O)=O
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INCHI for HMDB0013211 (Alpha-Ketooctanoic acid)

InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Keto-N-caprylic acidChEBI
2-oxo-Octanoic acidChEBI
2-Oxocaprylic acidChEBI
2-Keto-N-caprylateGenerator
2-oxo-OctanoateGenerator
2-OxocaprylateGenerator
a-KetooctanoateGenerator
a-Ketooctanoic acidGenerator
alpha-KetooctanoateGenerator
Α-ketooctanoateGenerator
Α-ketooctanoic acidGenerator
2-OxooctanoateHMDB
2-Oxooctanoic acidHMDB
alpha-KETOCAPRYLATEHMDB
alpha-KETOCAPRYLIC ACIDHMDB
Chemical FormulaC8H14O3
Average Molecular Weight158.195
Monoisotopic Molecular Weight158.094294314
IUPAC Name2-oxooctanoic acid
Traditional Name2-keto-n-caprylic acid
CAS Registry Number328-51-8
SMILES
CCCCCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChI KeyGPPUPQFYDYLTIY-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Alpha-keto acid
  • Alpha-hydroxy ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029336
KNApSAcK IDNot Available
Chemspider ID60921
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67600
PDB IDNot Available
ChEBI ID173668
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available