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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-05-18 14:04:01 UTC

Update Date

2023-02-21 17:18:01 UTC

HMDB ID

HMDB0013701

Secondary Accession Numbers

HMDB13701

Metabolite Identification

Common Name

3-Oxoglutaric acid

Description

3-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

$$$$

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Oxoglutarate	Generator
3-Oxopentanedioate	HMDB

Chemical Formula

C₅H₆O₅

Average Molecular Weight

146.0981

Monoisotopic Molecular Weight

146.021523302

IUPAC Name

3-oxopentanedioic acid

Traditional Name

acetonedicarboxylic acid

CAS Registry Number

542-05-2

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 Key

OXTNCQMOKLOUAM-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Short-chain keto acids and derivatives

Direct Parent

Short-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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0013701)

Excreta

Biofluid or Excreta

Urine (PMID: 22372404)

Source

Exogenous

Exogenous (HMDB: HMDB0013701)

Endogenous

Endogenous (HMDB: HMDB0013701)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	138 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	66.1 g/L	ALOGPS
logP	-0.79	ALOGPS
logP	-0.11	ChemAxon
logS	-0.34	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	28.88 m³·mol⁻¹	ChemAxon
Polarizability	12.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	133.599	31661259
DarkChem	[M-H]-	127.072	31661259
DeepCCS	[M+H]+	137.323	30932474
DeepCCS	[M-H]-	134.927	30932474
DeepCCS	[M-2H]-	168.315	30932474
DeepCCS	[M+Na]+	143.766	30932474
AllCCS	[M+H]+	132.3	32859911
AllCCS	[M+H-H2O]+	128.3	32859911
AllCCS	[M+NH4]+	136.1	32859911
AllCCS	[M+Na]+	137.2	32859911
AllCCS	[M-H]-	125.9	32859911
AllCCS	[M+Na-2H]-	128.0	32859911
AllCCS	[M+HCOO]-	130.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.48 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2183 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	218.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	831.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	327.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	63.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	196.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	250.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	272.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	427.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	596.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	93.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	808.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	724.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	276.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	414.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Oxoglutaric acid	[H]OC(=O)C([H])([H])C(=O)C([H])([H])C(=O)O[H]	1736.0	Standard polar	33892256
3-Oxoglutaric acid	[H]OC(=O)C([H])([H])C(=O)C([H])([H])C(=O)O[H]	739.6	Standard non polar	33892256
3-Oxoglutaric acid	[H]OC(=O)C([H])([H])C(=O)C([H])([H])C(=O)O[H]	886.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxoglutaric acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)CC(=O)O	1350.6	Semi standard non polar	33892256
3-Oxoglutaric acid,1TMS,isomer #2	C[Si](C)(C)OC(=CC(=O)O)CC(=O)O	1525.3	Semi standard non polar	33892256
3-Oxoglutaric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)CC(=O)O[Si](C)(C)C	1481.9	Semi standard non polar	33892256
3-Oxoglutaric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=CC(=O)O)O[Si](C)(C)C	1571.4	Semi standard non polar	33892256
3-Oxoglutaric acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C=C(CC(=O)O)O[Si](C)(C)C	1556.7	Semi standard non polar	33892256
3-Oxoglutaric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1613.5	Semi standard non polar	33892256
3-Oxoglutaric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1607.8	Standard non polar	33892256
3-Oxoglutaric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1653.8	Standard polar	33892256
3-Oxoglutaric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)CC(=O)O	1610.5	Semi standard non polar	33892256
3-Oxoglutaric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CC(=O)O)CC(=O)O	1785.3	Semi standard non polar	33892256
3-Oxoglutaric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C	1935.2	Semi standard non polar	33892256
3-Oxoglutaric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C	2033.5	Semi standard non polar	33892256
3-Oxoglutaric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C	1990.3	Semi standard non polar	33892256
3-Oxoglutaric acid,3TBDMS,isomer #1	CC(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)C	2237.8	Semi standard non polar	33892256
3-Oxoglutaric acid,3TBDMS,isomer #1	CC(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)C	2206.0	Standard non polar	33892256
3-Oxoglutaric acid,3TBDMS,isomer #1	CC(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)C	2081.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Oxoglutaric acid GC-MS (1 MEOX; 2 TMS)	splash10-000i-7930000000-80e98d9614a8a6660026	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Oxoglutaric acid GC-MS (1 MEOX; 3 TMS)	splash10-0019-3931000000-bf28a2287d3c22bfa9c1	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Oxoglutaric acid GC-MS (Non-derivatized)	splash10-000i-7930000000-80e98d9614a8a6660026	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Oxoglutaric acid GC-MS (Non-derivatized)	splash10-0019-3931000000-bf28a2287d3c22bfa9c1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxoglutaric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9200000000-05dfbdac77ab3bff117b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxoglutaric acid GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-8390000000-6dbe1901d9bc0c3105fa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxoglutaric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 10V, Positive-QTOF	splash10-002b-0900000000-1e3f210c60d9201114f8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 20V, Positive-QTOF	splash10-01rj-6900000000-89be66125f6d3b622229	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 40V, Positive-QTOF	splash10-000l-9100000000-fc261a07a548032f2176	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 10V, Negative-QTOF	splash10-0f6t-2900000000-f2301e599a0a4898056c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 20V, Negative-QTOF	splash10-0pb9-9500000000-c507e72ddd1644036bdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 40V, Negative-QTOF	splash10-0a4i-9000000000-7854b6023822b4bcf8d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 10V, Positive-QTOF	splash10-000f-9300000000-df6874065ca9c4b770fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 20V, Positive-QTOF	splash10-000f-9000000000-95803569d198bdd3a96e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 40V, Positive-QTOF	splash10-0006-9000000000-7e40d8971f8b59b787e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 10V, Negative-QTOF	splash10-0udi-4900000000-972b65fbd022c32945ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 20V, Negative-QTOF	splash10-0a4l-9200000000-bf76f49845bd6595a256	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoglutaric acid 40V, Negative-QTOF	splash10-052f-9000000000-e5f7ce8d84e9d73c5f31	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0-0.11 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	22372404	details
Urine	Detected and Quantified	0-0.46 umol/mmol creatinine	Children (1-13 years old)	Both	Normal	22372404	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

61623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acetonedicarboxylic acid

METLIN ID

Not Available

PubChem Compound

68328

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-Oxoglutaric acid (HMDB0013701)

MOL for HMDB0013701 (3-Oxoglutaric acid)

3D MOL for HMDB0013701 (3-Oxoglutaric acid)

3D SDF for HMDB0013701 (3-Oxoglutaric acid)

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

PDB for HMDB0013701 (3-Oxoglutaric acid)

3D PDB for HMDB0013701 (3-Oxoglutaric acid)

SMILES for HMDB0013701 (3-Oxoglutaric acid)

INCHI for HMDB0013701 (3-Oxoglutaric acid)

Structure for HMDB0013701 (3-Oxoglutaric acid)

3D Structure for HMDB0013701 (3-Oxoglutaric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra