Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 08:19:32 UTC

Update Date

2023-02-21 17:16:51 UTC

HMDB ID

HMDB0003974

Secondary Accession Numbers

HMDB03974

Metabolite Identification

Common Name

Oxalosuccinic acid

Description

(S)-oxalosuccinic acid, also known as 2-oxalosuccinate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups (S)-oxalosuccinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HEADER    PROTEIN                                 15-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-20         0                                  
HETATM    1  C   UNK     0    8659.8438659.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8658.5098659.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.1778659.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.8438661.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8657.1768659.899   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8658.5098657.590   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8662.5138659.899   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8661.1778662.209   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8658.5098662.209   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8655.8438659.130   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8657.1768661.439   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8663.8458659.130   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8662.5138661.439   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    2                                                            
CONECT    7    3   12   13                                                  
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-OXALOSUCCINIC ACID	ChEBI
2-OXALOSUCCINate	Generator
(S)-Oxalosuccinate	Generator
1-Oxo-1,2,3-propanetricarboxylic acid	HMDB
Oxalosuccinate	HMDB
Oxalosuccinic acid	HMDB

Chemical Formula

C₆H₆O₇

Average Molecular Weight

190.1076

Monoisotopic Molecular Weight

190.011352546

IUPAC Name

(2S)-1-oxopropane-1,2,3-tricarboxylic acid

Traditional Name

(S)-oxalosuccinic acid

CAS Registry Number

1948-82-9

SMILES

OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O

InChI Identifier

InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1

InChI Key

UFSCUAXLTRFIDC-REOHCLBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Gamma-keto acid
Beta-keto acid
Alpha-keto acid
Beta-hydroxy ketone
Keto acid
1,3-dicarbonyl compound
Alpha-hydroxy ketone
Ketone
Carboxylic acid
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

oxalosuccinic acid (CHEBI:44712 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	7.47 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-0.37	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	-10	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	35.17 m³·mol⁻¹	ChemAxon
Polarizability	14.94 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
DeepCCS	[M+H]+	135.397	30932474
DeepCCS	[M-H]-	133.002	30932474
DeepCCS	[M-2H]-	168.095	30932474
DeepCCS	[M+Na]+	143.089	30932474
AllCCS	[M+H]+	140.4	32859911
AllCCS	[M+H-H2O]+	136.6	32859911
AllCCS	[M+NH4]+	143.9	32859911
AllCCS	[M+Na]+	144.9	32859911
AllCCS	[M-H]-	131.6	32859911
AllCCS	[M+Na-2H]-	132.7	32859911
AllCCS	[M+HCOO]-	134.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxalosuccinic acid	OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O	2602.3	Standard polar	33892256
Oxalosuccinic acid	OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O	1319.4	Standard non polar	33892256
Oxalosuccinic acid	OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O	1742.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxalosuccinic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](C(=O)O)C(=O)C(=O)O	1615.9	Semi standard non polar	33892256
Oxalosuccinic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](CC(=O)O)C(=O)C(=O)O	1582.0	Semi standard non polar	33892256
Oxalosuccinic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)[C@H](CC(=O)O)C(=O)O	1587.0	Semi standard non polar	33892256
Oxalosuccinic acid,1TMS,isomer #4	C[Si](C)(C)OC(C(=O)O)=C(CC(=O)O)C(=O)O	1698.9	Semi standard non polar	33892256
Oxalosuccinic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](C(=O)O[Si](C)(C)C)C(=O)C(=O)O	1701.3	Semi standard non polar	33892256
Oxalosuccinic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](C(=O)O)C(=O)C(=O)O[Si](C)(C)C	1670.5	Semi standard non polar	33892256
Oxalosuccinic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)=C(O[Si](C)(C)C)C(=O)O	1791.8	Semi standard non polar	33892256
Oxalosuccinic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(=O)[C@H](CC(=O)O)C(=O)O[Si](C)(C)C	1656.9	Semi standard non polar	33892256
Oxalosuccinic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)=C(O[Si](C)(C)C)C(=O)O	1735.9	Semi standard non polar	33892256
Oxalosuccinic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(CC(=O)O)C(=O)O	1738.0	Semi standard non polar	33892256
Oxalosuccinic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](C(=O)O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C	1793.6	Semi standard non polar	33892256
Oxalosuccinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O	1833.9	Semi standard non polar	33892256
Oxalosuccinic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1816.2	Semi standard non polar	33892256
Oxalosuccinic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)O)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1804.7	Semi standard non polar	33892256
Oxalosuccinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1873.5	Semi standard non polar	33892256
Oxalosuccinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1836.4	Standard non polar	33892256
Oxalosuccinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1912.0	Standard polar	33892256
Oxalosuccinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C(=O)O)C(=O)C(=O)O	1887.3	Semi standard non polar	33892256
Oxalosuccinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC(=O)O)C(=O)C(=O)O	1844.9	Semi standard non polar	33892256
Oxalosuccinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@H](CC(=O)O)C(=O)O	1853.8	Semi standard non polar	33892256
Oxalosuccinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(CC(=O)O)C(=O)O	1966.3	Semi standard non polar	33892256
Oxalosuccinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O	2182.1	Semi standard non polar	33892256
Oxalosuccinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C(=O)O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2141.0	Semi standard non polar	33892256
Oxalosuccinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2265.2	Semi standard non polar	33892256
Oxalosuccinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=O)[C@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2126.8	Semi standard non polar	33892256
Oxalosuccinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2198.4	Semi standard non polar	33892256
Oxalosuccinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(CC(=O)O)C(=O)O	2209.9	Semi standard non polar	33892256
Oxalosuccinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2440.5	Semi standard non polar	33892256
Oxalosuccinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2473.3	Semi standard non polar	33892256
Oxalosuccinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2477.9	Semi standard non polar	33892256
Oxalosuccinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2443.8	Semi standard non polar	33892256
Oxalosuccinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2680.9	Semi standard non polar	33892256
Oxalosuccinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2600.1	Standard non polar	33892256
Oxalosuccinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2475.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxalosuccinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-6900000000-05e6953cf97abc6dd674	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxalosuccinic 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 - Oxalosuccinic acid 10V, Positive-QTOF	splash10-0095-0900000000-7e59d1df8b3c23391b74	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 20V, Positive-QTOF	splash10-0092-6900000000-5f5d2cd185d08e13c950	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 40V, Positive-QTOF	splash10-006t-9400000000-8f63cf7f954d853724e4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 10V, Negative-QTOF	splash10-000b-0900000000-ae22625fc1627bd711be	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 20V, Negative-QTOF	splash10-0002-4900000000-a80b78caa72c122aab74	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 40V, Negative-QTOF	splash10-00dj-9200000000-21b5b2295a5061ba60b3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 10V, Negative-QTOF	splash10-0f6t-3900000000-654a5517d3a1a65425e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 20V, Negative-QTOF	splash10-0f6t-7900000000-7b0190686602c20ebac6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 40V, Negative-QTOF	splash10-0fk9-9500000000-e5f05497c77c1ef44cf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 10V, Positive-QTOF	splash10-0fi0-0900000000-de098f1139c0f6fbd19d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 20V, Positive-QTOF	splash10-0092-9800000000-03bc5902024a449a2d18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalosuccinic acid 40V, Positive-QTOF	splash10-00di-9000000000-ef352a8e83bf22a4b124	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02190

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031076

KNApSAcK ID

Not Available

Chemspider ID

4593408

KEGG Compound ID

C05379

BioCyc ID

OXALO-SUCCINATE

BiGG ID

Not Available

Wikipedia Link

Oxalosuccinic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

44712

Food Biomarker Ontology

Not Available

VMH ID

HC01434

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Takeda, Isao; Iguchi, Takashi. Fermentative production of oxalosuccinic acid from hydrocarbons. Jpn. Tokkyo Koho (1972), 3 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

HUELSMANN WC: SYNTHESIS OF MALONYL-COENZYME A FROM ACETYL-COENZYME A AND OXALOSUCCINATE IN MITOCHONDRIA. Biochim Biophys Acta. 1963 Nov 8;77:502-3. [PubMed:14089428 ]
OCHOA S: Biosynthesis of tricarboxylic acids by carbon dioxide fixation; the preparation and properties of oxalosuccinic acid. J Biol Chem. 1948 May;174(1):115-22. [PubMed:18914069 ]

Enzymes

Enzyme Details

1. Isocitrate dehydrogenase [NADP], mitochondrial

General function:: Involved in magnesium ion binding
Specific function:: Plays a role in intermediary metabolism and energy production. It may tightly associate or interact with the pyruvate dehydrogenase complex.
Gene Name:: IDH2
Uniprot ID:: P48735
Molecular weight:: 50908.915

Reactions

Oxalosuccinic acid → Oxoglutaric acid + Carbon dioxide	details
Isocitric acid + NADP → Oxalosuccinic acid + NADPH + Hydrogen Ion	details

Enzyme Details

2. Isocitrate dehydrogenase [NADP] cytoplasmic

General function:: Involved in magnesium ion binding
Specific function:: Not Available
Gene Name:: IDH1
Uniprot ID:: O75874
Molecular weight:: 46659.005

Reactions

Oxalosuccinic acid → Oxoglutaric acid + Carbon dioxide	details
Isocitric acid + NADP → Oxalosuccinic acid + NADPH + Hydrogen Ion	details

Showing metabocard for Oxalosuccinic acid (HMDB0003974)

MOL for HMDB0003974 (Oxalosuccinic acid)

3D MOL for HMDB0003974 (Oxalosuccinic acid)

3D SDF for HMDB0003974 (Oxalosuccinic acid)

3D-SDF for HMDB0003974 (Oxalosuccinic acid)

PDB for HMDB0003974 (Oxalosuccinic acid)

3D PDB for HMDB0003974 (Oxalosuccinic acid)

SMILES for HMDB0003974 (Oxalosuccinic acid)

INCHI for HMDB0003974 (Oxalosuccinic acid)

Structure for HMDB0003974 (Oxalosuccinic acid)

3D Structure for HMDB0003974 (Oxalosuccinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions

Reactions