Hmdb loader

Showing metabocard for Alpha-Ketooctanoic acid (HMDB0013211)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
Download

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
Download

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
Download

SMILES for HMDB0013211 (Alpha-Ketooctanoic acid)

CCCCCCC(=O)C(O)=O
Download

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)
Download
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
PropertyValueSource
Water Solubility0.93 g/LALOGPS
logP2.17ALOGPS
logP2.54ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.02 m³·mol⁻¹ChemAxon
Polarizability17.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.24331661259
DarkChem[M-H]-135.55731661259
DeepCCS[M+H]+140.32130932474
DeepCCS[M-H]-137.23530932474
DeepCCS[M-2H]-174.26830932474
DeepCCS[M+Na]+149.12430932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+134.132859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-136.632859911
AllCCS[M+Na-2H]-138.532859911
AllCCS[M+HCOO]-140.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.02 minutes32390414
Predicted by Siyang on May 30, 202213.5502 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.23 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1928.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid417.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid152.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid264.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid317.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid550.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid593.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)99.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1170.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid391.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1278.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid369.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid377.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate451.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA345.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water64.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Alpha-Ketooctanoic acidCCCCCCC(=O)C(O)=O2116.3Standard polar33892256
Alpha-Ketooctanoic acidCCCCCCC(=O)C(O)=O1522.9Standard non polar33892256
Alpha-Ketooctanoic acidCCCCCCC(=O)C(O)=O1255.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alpha-Ketooctanoic acid,1TMS,isomer #1CCCCCCC(=O)C(=O)O[Si](C)(C)C1370.9Semi standard non polar33892256
Alpha-Ketooctanoic acid,1TMS,isomer #2CCCCCC=C(O[Si](C)(C)C)C(=O)O1478.5Semi standard non polar33892256
Alpha-Ketooctanoic acid,2TMS,isomer #1CCCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1520.5Semi standard non polar33892256
Alpha-Ketooctanoic acid,2TMS,isomer #1CCCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1463.7Standard non polar33892256
Alpha-Ketooctanoic acid,2TMS,isomer #1CCCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1498.2Standard polar33892256
Alpha-Ketooctanoic acid,1TBDMS,isomer #1CCCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C1588.0Semi standard non polar33892256
Alpha-Ketooctanoic acid,1TBDMS,isomer #2CCCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O1708.3Semi standard non polar33892256
Alpha-Ketooctanoic acid,2TBDMS,isomer #1CCCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1957.6Semi standard non polar33892256
Alpha-Ketooctanoic acid,2TBDMS,isomer #1CCCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1840.6Standard non polar33892256
Alpha-Ketooctanoic acid,2TBDMS,isomer #1CCCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1822.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alpha-Ketooctanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-3646409620476ee5439b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alpha-Ketooctanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00xs-9500000000-fe7af00a280f182c01922017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alpha-Ketooctanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alpha-Ketooctanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 10V, Positive-QTOFsplash10-0btc-0900000000-10b9c7ec115ecceacae52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 20V, Positive-QTOFsplash10-01w3-9800000000-b9da4b764f675e1615712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-22e07541b665148309682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-7a1fd5873581928d24082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 20V, Negative-QTOFsplash10-03dr-2900000000-de3e0e867fcb8049312e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 40V, Negative-QTOFsplash10-0006-9200000000-9ca73336aee32bb6c40e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 10V, Negative-QTOFsplash10-0bt9-1900000000-6d79b3f2fa5dc838cd362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 20V, Negative-QTOFsplash10-03dl-6900000000-659cf781c8f2f14216142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-b8be3885994ebee055f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 10V, Positive-QTOFsplash10-06rj-9200000000-eb06e83b3ea8e996b8b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 20V, Positive-QTOFsplash10-052f-9000000000-4819f76b8b544496180b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Ketooctanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-791aa8f74ab02e9b60a12021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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