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Showing metabocard for A-Ketoglutaric acid oxime (HMDB0002467)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:54 UTC
Update Date2023-02-21 17:16:25 UTC
HMDB IDHMDB0002467
Secondary Accession Numbers
  • HMDB02467
Metabolite Identification
Common NameA-Ketoglutaric acid oxime
DescriptionA-Ketoglutaric acid oxime, also known as a-ketoglutarate oxime or 2-oxime-(8ci)-2-oxoglutarate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. A-Ketoglutaric acid oxime 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 a-ketoglutaric acid oxime a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on A-Ketoglutaric acid oxime.
Structure
Data?1676999785
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002467 (A-Ketoglutaric acid oxime)


  Mrv1652304202019302D          

 11 10  0  0  0  0            999 V2000
   12.0548   -7.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7693   -8.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403   -8.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837   -7.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403   -9.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -7.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1982   -8.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837   -7.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0548   -9.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -9.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -7.0699    0.0000 O   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
  3  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0002467 (A-Ketoglutaric acid oxime)

HMDB0002467
     RDKit          3D
A-Ketoglutaric acid oxime
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.3775    1.5694    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.5527    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    0.1608   -0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -0.1926   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    0.4900    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.1278    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.5829   -0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    1.8883   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.5024    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -2.2662    0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -2.0217    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -0.8083   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -0.2688   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.2195    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    1.5482   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    0.5209    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    2.6680   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -1.5739   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  8 17  1  0
 11 18  1  0
M  END
Download

3D SDF for HMDB0002467 (A-Ketoglutaric acid oxime)


  Mrv1652304202019302D          

 11 10  0  0  0  0            999 V2000
   12.0548   -7.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7693   -8.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403   -8.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837   -7.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403   -9.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -7.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1982   -8.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837   -7.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0548   -9.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -9.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -7.0699    0.0000 O   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
  3  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002467

> <DATABASE_NAME>
hmdb

> <SMILES>
O\N=C(/CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/b6-3+

> <INCHI_KEY>
RSXBEVMDACDZRB-ZZXKWVIFSA-N

> <FORMULA>
C5H7NO5

> <MOLECULAR_WEIGHT>
161.1128

> <EXACT_MASS>
161.032422339

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.619644469117683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-(hydroxyimino)pentanedioic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.09978351366666657

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9690918958107515

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.08295656229988

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8080372107141547

> <JCHEM_POLAR_SURFACE_AREA>
107.19000000000001

> <JCHEM_REFRACTIVITY>
32.7047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ketoglutaric acid oxime

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002467 (A-Ketoglutaric acid oxime)

HMDB0002467
     RDKit          3D
A-Ketoglutaric acid oxime
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.3775    1.5694    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.5527    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    0.1608   -0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -0.1926   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    0.4900    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.1278    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.5829   -0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    1.8883   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.5024    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -2.2662    0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -2.0217    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -0.8083   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -0.2688   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.2195    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    1.5482   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    0.5209    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    2.6680   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -1.5739   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  8 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0002467 (A-Ketoglutaric acid oxime)

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      22.502 -14.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.836 -15.507   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.169 -15.507   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.170 -14.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.169 -17.047   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      19.835 -14.737   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      26.503 -15.507   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.170 -13.197   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      22.502 -17.817   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.835 -17.817   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      19.835 -13.197   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6    5                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3    9   10                                                  
CONECT    6    3   11                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0002467 (A-Ketoglutaric acid oxime)

COMPND    HMDB0002467
HETATM    1  O1  UNL     1       2.377   1.569   0.749  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.427   0.553   0.013  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.684   0.161  -0.445  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.194  -0.193  -0.347  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.033   0.490   0.306  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.263  -0.128   0.045  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.167   0.583  -0.541  1.00  0.00           N  
HETATM    8  O3  UNL     1      -1.967   1.888  -0.930  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.601  -1.502   0.407  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.773  -2.266   0.984  1.00  0.00           O  
HETATM   11  O5  UNL     1      -2.838  -2.022   0.133  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.766  -0.808  -0.748  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.084  -0.269  -1.434  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.321  -1.220   0.109  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.011   1.548  -0.014  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.222   0.521   1.413  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.941   2.668  -0.314  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.570  -1.574  -0.387  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7    7    9
CONECT    7    8
CONECT    8   17
CONECT    9   10   10   11
CONECT   11   18
END
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SMILES for HMDB0002467 (A-Ketoglutaric acid oxime)

O\N=C(/CCC(O)=O)C(O)=O
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INCHI for HMDB0002467 (A-Ketoglutaric acid oxime)

InChI=1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/b6-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
a-Ketoglutarate oximeGenerator
2-(Hydroxyimino)- pentanedioateHMDB
2-(Hydroxyimino)- pentanedioic acidHMDB
2-Oxime-(8ci)-2-oxoglutarateHMDB
2-Oxime-(8ci)-2-oxoglutaric acidHMDB
alpha-Ketoglutaric acid oximeHMDB
Oxime-(6ci,7ci)-2-oxoglutarateHMDB
Oxime-(6ci,7ci)-2-oxoglutaric acidHMDB
(2E)-2-(Hydroxyimino)pentanedioateHMDB
Chemical FormulaC5H7NO5
Average Molecular Weight161.1128
Monoisotopic Molecular Weight161.032422339
IUPAC Name(2E)-2-(hydroxyimino)pentanedioic acid
Traditional Nameα-ketoglutaric acid oxime
CAS Registry Number2211-15-6
SMILES
O\N=C(/CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/b6-3+
InChI KeyRSXBEVMDACDZRB-ZZXKWVIFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Ketoxime
  • Oxime
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility7.35 g/LALOGPS
logP-0.66ALOGPS
logP-0.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.08ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.19 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.7 m³·mol⁻¹ChemAxon
Polarizability13.62 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]+136.42631661259
DarkChem[M-H]-129.91431661259
DeepCCS[M+H]+128.43430932474
DeepCCS[M-H]-124.60530932474
DeepCCS[M-2H]-162.13330932474
DeepCCS[M+Na]+137.54630932474
AllCCS[M+H]+136.232859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-132.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
A-Ketoglutaric acid oximeO\N=C(/CCC(O)=O)C(O)=O2282.2Standard polar33892256
A-Ketoglutaric acid oximeO\N=C(/CCC(O)=O)C(O)=O1304.7Standard non polar33892256
A-Ketoglutaric acid oximeO\N=C(/CCC(O)=O)C(O)=O1617.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
A-Ketoglutaric acid oxime,1TMS,isomer #1C[Si](C)(C)OC(=O)CC/C(=N\O)C(=O)O1581.6Semi standard non polar33892256
A-Ketoglutaric acid oxime,1TMS,isomer #2C[Si](C)(C)OC(=O)/C(CCC(=O)O)=N/O1562.8Semi standard non polar33892256
A-Ketoglutaric acid oxime,2TMS,isomer #1C[Si](C)(C)OC(=O)CC/C(=N\O)C(=O)O[Si](C)(C)C1568.6Semi standard non polar33892256
A-Ketoglutaric acid oxime,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC/C(=N\O)C(=O)O1842.3Semi standard non polar33892256
A-Ketoglutaric acid oxime,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)/C(CCC(=O)O)=N/O1814.8Semi standard non polar33892256
A-Ketoglutaric acid oxime,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC/C(=N\O)C(=O)O[Si](C)(C)C(C)(C)C2053.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - A-Ketoglutaric acid oxime GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9700000000-5b68d14aefb4495a7c232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - A-Ketoglutaric acid oxime GC-MS (2 TMS) - 70eV, Positivesplash10-00y0-9740000000-ec798e8f29f01f1bb8472017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - A-Ketoglutaric acid oxime GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - A-Ketoglutaric acid oxime GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - A-Ketoglutaric acid oxime Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-03di-0900000000-cbe03c2f3f7159c84f472012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - A-Ketoglutaric acid oxime Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0229-9300000000-2f48a3637bf6f93b0a4f2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - A-Ketoglutaric acid oxime Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-004i-9100000000-0e3c81c755b2c6bbfa172012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 10V, Positive-QTOFsplash10-0006-1900000000-a167f1a381e6ad56c2822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 20V, Positive-QTOFsplash10-010d-9800000000-5a86d57b066f20c266dd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 40V, Positive-QTOFsplash10-00b9-9000000000-f6df3f8c6961761cf5352017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 10V, Negative-QTOFsplash10-03di-0900000000-76962cbc4d6f6c76c6172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 20V, Negative-QTOFsplash10-014v-8900000000-b3e90a09becd81b192a62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 40V, Negative-QTOFsplash10-0002-9200000000-70e887624a19f39d7f6b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 10V, Positive-QTOFsplash10-002f-1900000000-983465a642f7d2572fbc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 20V, Positive-QTOFsplash10-00dj-9300000000-6307fdf0004668afe1672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 40V, Positive-QTOFsplash10-0ab9-9000000000-92f229cf7d2f7ffd21cf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 10V, Negative-QTOFsplash10-00kb-9600000000-6019fef8199a8149e3f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 20V, Negative-QTOFsplash10-0002-9200000000-66de1dbc6e6d433d84ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-Ketoglutaric acid oxime 40V, Negative-QTOFsplash10-0006-9000000000-ab74eca8e41c172249502021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.0 umol/mmol creatinineChildren (1 - 18 years old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified<112.25 umol/mmol creatinineChildren (1 - 18 years old)Both
Normal
    • BC Children's Hos...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112179
KNApSAcK IDNot Available
Chemspider ID20171636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6691
PubChem Compound13012726
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceOsajima, Yutaka. Production of hyponitrite in the inorganic nitrogen cycle and the method for the synthesis of a-ketoglutarate oxime. Gakugei Zasshi - Kyushu Daigaku Nogakubu (1961), 19(1), 43-51.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gates SC, Sweeley CC, Krivit W, DeWitt D, Blaisdell BE: Automated metabolic profiling of organic acids in human urine. II. Analysis of urine samples from "healthy" adults, sick children, and children with neuroblastoma. Clin Chem. 1978 Oct;24(10):1680-9. [PubMed:699273 ]
  2. Tanaka K, West-Dull A, Hine DG, Lynn TB, Lowe T: Gas-chromatographic method of analysis for urinary organic acids. II. Description of the procedure, and its application to diagnosis of patients with organic acidurias. Clin Chem. 1980 Dec;26(13):1847-53. [PubMed:7438430 ]