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Showing metabocard for 3-Oxoglutaric acid (HMDB0013701)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-05-18 14:04:01 UTC
Update Date2023-02-21 17:18:01 UTC
HMDB IDHMDB0013701
Secondary Accession Numbers
  • HMDB13701
Metabolite Identification
Common Name3-Oxoglutaric acid
Description3-Oxoglutaric acid, also known as 3-oxoglutarate or 3-oxopentanedioate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Based on a literature review very few articles have been published on 3-Oxoglutaric acid.
Structure
Data?1676999881
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013701 (3-Oxoglutaric acid)

68328
  Mrv0541 05141209412D          

 16 15  0  0  0  0            999 V2000
    4.2365   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013701 (3-Oxoglutaric acid)

HMDB0013701
     RDKit          3D
3-Oxoglutaric acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.1420   -1.0781   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -0.3150   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.7902   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -0.6073    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    0.0101    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.1317    1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -0.6959   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    0.2054   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.0116    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.3575   -1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    1.3753   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -1.7045    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -0.1354    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -1.6671    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.9145   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    2.2360   -0.6418 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  7 14  1  0
  7 15  1  0
 10 16  1  0
M  END
Download

3D SDF for HMDB0013701 (3-Oxoglutaric acid)

68328
  Mrv0541 05141209412D          

 16 15  0  0  0  0            999 V2000
    4.2365   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013701

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)C([H])([H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
OXTNCQMOKLOUAM-UHFFFAOYSA-N

> <FORMULA>
C5H6O5

> <MOLECULAR_WEIGHT>
146.0981

> <EXACT_MASS>
146.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.082663661798684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxopentanedioic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.1092632996666667

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.01780123138314

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2495573356175385

> <JCHEM_PKA_STRONGEST_BASIC>
-7.728810807381322

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
28.882999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetonedicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013701 (3-Oxoglutaric acid)

HMDB0013701
     RDKit          3D
3-Oxoglutaric acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.1420   -1.0781   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -0.3150   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.7902   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -0.6073    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    0.0101    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.1317    1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -0.6959   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    0.2054   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.0116    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.3575   -1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    1.3753   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -1.7045    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -0.1354    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -1.6671    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.9145   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    2.2360   -0.6418 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  7 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0013701 (3-Oxoglutaric acid)

HEADER    PROTEIN                                 14-MAY-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 68328                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-12         0                                  
HETATM    1  O   UNK     0       7.908  -1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.909   1.155   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.907   1.155   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.576  -1.155   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.241  -1.155   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.242   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.574   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.908   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.576   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.241   0.385   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       9.856   1.887   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       8.628   1.887   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.188   1.887   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       5.961   1.887   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      12.736   0.678   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.080   0.678   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9   15                                                       
CONECT    3   10   16                                                       
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6    8    9   11   12                                             
CONECT    7    8   10   13   14                                             
CONECT    8    1    6    7                                                  
CONECT    9    2    4    6                                                  
CONECT   10    3    5    7                                                  
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15    2                                                            
CONECT   16    3                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END
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3D PDB for HMDB0013701 (3-Oxoglutaric acid)

COMPND    HMDB0013701
HETATM    1  O1  UNL     1       2.142  -1.078  -1.152  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.090  -0.315  -0.161  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.896   0.790  -0.103  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.154  -0.607   0.950  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.150   0.010   0.594  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.359   1.132   1.005  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.162  -0.696  -0.224  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.326   0.205  -0.379  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.453   0.012   0.151  1.00  0.00           O  
HETATM   10  O5  UNL     1      -2.145   1.358  -1.175  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.173   1.375  -0.882  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.011  -1.704   1.096  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.490  -0.135   1.896  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.467  -1.667   0.240  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.663  -0.914  -1.213  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.232   2.236  -0.642  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6    6    7
CONECT    7    8   14   15
CONECT    8    9    9   10
CONECT   10   16
END
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SMILES for HMDB0013701 (3-Oxoglutaric acid)

[H]OC(=O)C([H])([H])C(=O)C([H])([H])C(=O)O[H]
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INCHI for HMDB0013701 (3-Oxoglutaric acid)

InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-OxoglutarateGenerator
3-OxopentanedioateHMDB
Chemical FormulaC5H6O5
Average Molecular Weight146.0981
Monoisotopic Molecular Weight146.021523302
IUPAC Name3-oxopentanedioic acid
Traditional Nameacetonedicarboxylic acid
CAS Registry Number542-05-2
SMILES
[H]OC(=O)C([H])([H])C(=O)C([H])([H])C(=O)O[H]
InChI Identifier
InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
InChI KeyOXTNCQMOKLOUAM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Short-chain keto acid
  • Beta-keto acid
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Beta-hydroxy ketone
  • Ketone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point138 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility66.1 g/LALOGPS
logP-0.79ALOGPS
logP-0.11ChemAxon
logS-0.34ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity28.88 m³·mol⁻¹ChemAxon
Polarizability12.08 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]+133.59931661259
DarkChem[M-H]-127.07231661259
DeepCCS[M+H]+137.32330932474
DeepCCS[M-H]-134.92730932474
DeepCCS[M-2H]-168.31530932474
DeepCCS[M+Na]+143.76630932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+128.332859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.232859911
AllCCS[M-H]-125.932859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-130.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Oxoglutaric acid[H]OC(=O)C([H])([H])C(=O)C([H])([H])C(=O)O[H]1736.0Standard polar33892256
3-Oxoglutaric acid[H]OC(=O)C([H])([H])C(=O)C([H])([H])C(=O)O[H]739.6Standard non polar33892256
3-Oxoglutaric acid[H]OC(=O)C([H])([H])C(=O)C([H])([H])C(=O)O[H]886.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Oxoglutaric acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)CC(=O)O1350.6Semi standard non polar33892256
3-Oxoglutaric acid,1TMS,isomer #2C[Si](C)(C)OC(=CC(=O)O)CC(=O)O1525.3Semi standard non polar33892256
3-Oxoglutaric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)CC(=O)O[Si](C)(C)C1481.9Semi standard non polar33892256
3-Oxoglutaric acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CC(=CC(=O)O)O[Si](C)(C)C1571.4Semi standard non polar33892256
3-Oxoglutaric acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C=C(CC(=O)O)O[Si](C)(C)C1556.7Semi standard non polar33892256
3-Oxoglutaric acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1613.5Semi standard non polar33892256
3-Oxoglutaric acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1607.8Standard non polar33892256
3-Oxoglutaric acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1653.8Standard polar33892256
3-Oxoglutaric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)CC(=O)O1610.5Semi standard non polar33892256
3-Oxoglutaric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC(=O)O)CC(=O)O1785.3Semi standard non polar33892256
3-Oxoglutaric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C1935.2Semi standard non polar33892256
3-Oxoglutaric acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C2033.5Semi standard non polar33892256
3-Oxoglutaric acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C1990.3Semi standard non polar33892256
3-Oxoglutaric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2237.8Semi standard non polar33892256
3-Oxoglutaric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2206.0Standard non polar33892256
3-Oxoglutaric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2081.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Oxoglutaric acid GC-MS (1 MEOX; 2 TMS)splash10-000i-7930000000-80e98d9614a8a66600262014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Oxoglutaric acid GC-MS (1 MEOX; 3 TMS)splash10-0019-3931000000-bf28a2287d3c22bfa9c12014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Oxoglutaric acid GC-MS (Non-derivatized)splash10-000i-7930000000-80e98d9614a8a66600262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Oxoglutaric acid GC-MS (Non-derivatized)splash10-0019-3931000000-bf28a2287d3c22bfa9c12017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxoglutaric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9200000000-05dfbdac77ab3bff117b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxoglutaric acid GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-8390000000-6dbe1901d9bc0c3105fa2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxoglutaric 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 - 3-Oxoglutaric acid 10V, Positive-QTOFsplash10-002b-0900000000-1e3f210c60d9201114f82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 20V, Positive-QTOFsplash10-01rj-6900000000-89be66125f6d3b6222292016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 40V, Positive-QTOFsplash10-000l-9100000000-fc261a07a548032f21762016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 10V, Negative-QTOFsplash10-0f6t-2900000000-f2301e599a0a4898056c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 20V, Negative-QTOFsplash10-0pb9-9500000000-c507e72ddd1644036bdc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 40V, Negative-QTOFsplash10-0a4i-9000000000-7854b6023822b4bcf8d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 10V, Positive-QTOFsplash10-000f-9300000000-df6874065ca9c4b770fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 20V, Positive-QTOFsplash10-000f-9000000000-95803569d198bdd3a96e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 40V, Positive-QTOFsplash10-0006-9000000000-7e40d8971f8b59b787e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 10V, Negative-QTOFsplash10-0udi-4900000000-972b65fbd022c32945ff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 20V, Negative-QTOFsplash10-0a4l-9200000000-bf76f49845bd6595a2562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 40V, Negative-QTOFsplash10-052f-9000000000-e5f7ce8d84e9d73c5f312021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified0-0.11 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0-0.46 umol/mmol creatinineChildren (1-13 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID61623
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetonedicarboxylic acid
METLIN IDNot Available
PubChem Compound68328
PDB IDNot Available
ChEBI IDNot Available
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