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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:40 UTC

HMDB ID

HMDB0001405

Secondary Accession Numbers

HMDB0002332
HMDB01405
HMDB02332

Metabolite Identification

Common Name

3-Sulfinylpyruvic acid

Description

3-Sulfinylpyruvic acid is a compound found in the mammalian cysteine metabolic pathway. It is the deaminated form of cysteine sulfinic acid which subsequently spontaneously reacts to form pyruvate and release sulfur dioxide (PMID: 3925121 , 6822523 ). It is the byproduct of oxidoreductases (EC 1.4.1.-), and aspartate transaminase (EC 2.6.1.1). It is also often associated with hepatic disease, and the presence of aspartate transaminase is used in diagnostic biochemical assays of such ailments (PMID: 17310554 ).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Sulfinopyruvate	ChEBI
3-Sulfinylpyruvate	ChEBI
3-Sulfinopyruvic acid	Generator
3-Sulphinopyruvate	Generator
3-Sulphinopyruvic acid	Generator
3-Sulphinylpyruvate	Generator
3-Sulphinylpyruvic acid	Generator
beta-Sulfinyl pyruvate	HMDB
beta-Sulfinyl pyruvic acid	HMDB
2-oxo-3-Sulfinopropanoic acid	HMDB
beta-Sulfinyl-pyruvate	HMDB
beta-Sulfinyl-pyruvic acid	HMDB
Β-sulfinyl pyruvate	HMDB
Β-sulfinyl pyruvic acid	HMDB
Β-sulfinyl-pyruvate	HMDB
Β-sulfinyl-pyruvic acid	HMDB
3-Sulfinylpyruvic acid	Generator

Chemical Formula

C₃H₄O₅S

Average Molecular Weight

152.126

Monoisotopic Molecular Weight

151.977943928

IUPAC Name

2-oxo-3-sulfinopropanoic acid

Traditional Name

3-sulfinylpyruvate

CAS Registry Number

88947-38-0

SMILES

OC(=O)C(=O)CS(O)=O

InChI Identifier

InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)

InChI Key

JXYLQEMXCAAMOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Alpha-keto acids and derivatives

Direct Parent

Alpha-keto acids and derivatives

Alternative Parents

Substituents

Alpha-keto acid
Alpha-hydroxy ketone
Sulfinic acid
Ketone
Alkanesulfinic acid
Alkanesulfinic acid or derivatives
Sulfinic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:1665 )
sulfur-containing carboxylic acid (CHEBI:1665 )
organosulfinic acid (CHEBI:1665 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0002332)

Source

Endogenous

Endogenous (HMDB: HMDB0002332)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Cystinosis, Ocular Nonnephropathic (HMDB: HMDB0002332)

Metabolic pathway

Cysteine Metabolism (HMDB: HMDB0002332)

Role

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	19.5 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.34	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	-9.9	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	3	ChemAxon
Refractivity	26.89 m³·mol⁻¹	ChemAxon
Polarizability	11.63 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]+	132.028	31661259
DarkChem	[M+H]+	132.028	31661259
DarkChem	[M+H]+	132.028	31661259
DarkChem	[M+H]+	132.028	31661259
DarkChem	[M-H]-	124.445	31661259
DarkChem	[M-H]-	124.445	31661259
DarkChem	[M-H]-	124.445	31661259
DarkChem	[M-H]-	124.445	31661259
AllCCS	[M+H]+	132.661	32859911
AllCCS	[M-H]-	124.897	32859911
DeepCCS	[M+H]+	124.835	30932474
DeepCCS	[M-H]-	121.291	30932474
DeepCCS	[M-2H]-	158.217	30932474
DeepCCS	[M+Na]+	133.425	30932474
AllCCS	[M+H]+	132.7	32859911
AllCCS	[M+H-H2O]+	128.7	32859911
AllCCS	[M+NH4]+	136.4	32859911
AllCCS	[M+Na]+	137.5	32859911
AllCCS	[M-H]-	124.9	32859911
AllCCS	[M+Na-2H]-	127.5	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.	1.66 minutes	32390414
Predicted by Siyang on May 30, 2022	9.811 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	241.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Sulfinylpyruvic acid	OC(=O)C(=O)CS(O)=O	2669.3	Standard polar	33892256
3-Sulfinylpyruvic acid	OC(=O)C(=O)CS(O)=O	1019.8	Standard non polar	33892256
3-Sulfinylpyruvic acid	OC(=O)C(=O)CS(O)=O	1343.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Sulfinylpyruvic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)CS(=O)O	1438.4	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)CC(=O)C(=O)O	1466.7	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,1TMS,isomer #3	C[Si](C)(C)OC(=CS(=O)O)C(=O)O	1543.6	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)CS(=O)O[Si](C)(C)C	1552.4	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)CS(=O)O[Si](C)(C)C	1591.8	Standard non polar	33892256
3-Sulfinylpyruvic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)CS(=O)O[Si](C)(C)C	1752.0	Standard polar	33892256
3-Sulfinylpyruvic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(=CS(=O)O)O[Si](C)(C)C	1606.1	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(=CS(=O)O)O[Si](C)(C)C	1713.1	Standard non polar	33892256
3-Sulfinylpyruvic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(=CS(=O)O)O[Si](C)(C)C	2060.7	Standard polar	33892256
3-Sulfinylpyruvic acid,2TMS,isomer #3	C[Si](C)(C)OC(=CS(=O)O[Si](C)(C)C)C(=O)O	1639.9	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,2TMS,isomer #3	C[Si](C)(C)OC(=CS(=O)O[Si](C)(C)C)C(=O)O	1848.9	Standard non polar	33892256
3-Sulfinylpyruvic acid,2TMS,isomer #3	C[Si](C)(C)OC(=CS(=O)O[Si](C)(C)C)C(=O)O	1931.2	Standard polar	33892256
3-Sulfinylpyruvic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CS(=O)O[Si](C)(C)C)O[Si](C)(C)C	1655.2	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CS(=O)O[Si](C)(C)C)O[Si](C)(C)C	1867.1	Standard non polar	33892256
3-Sulfinylpyruvic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CS(=O)O[Si](C)(C)C)O[Si](C)(C)C	1658.8	Standard polar	33892256
3-Sulfinylpyruvic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CS(=O)O	1715.0	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)CC(=O)C(=O)O	1717.7	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CS(=O)O)C(=O)O	1801.5	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CS(=O)O[Si](C)(C)C(C)(C)C	2006.7	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CS(=O)O[Si](C)(C)C(C)(C)C	2113.7	Standard non polar	33892256
3-Sulfinylpyruvic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CS(=O)O[Si](C)(C)C(C)(C)C	2000.5	Standard polar	33892256
3-Sulfinylpyruvic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)O)O[Si](C)(C)C(C)(C)C	2087.7	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)O)O[Si](C)(C)C(C)(C)C	2223.3	Standard non polar	33892256
3-Sulfinylpyruvic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)O)O[Si](C)(C)C(C)(C)C	2184.6	Standard polar	33892256
3-Sulfinylpyruvic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2130.8	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2291.7	Standard non polar	33892256
3-Sulfinylpyruvic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2116.8	Standard polar	33892256
3-Sulfinylpyruvic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2324.8	Semi standard non polar	33892256
3-Sulfinylpyruvic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2547.4	Standard non polar	33892256
3-Sulfinylpyruvic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2081.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sulfinylpyruvic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvl-9300000000-b9d5aeadd8b7738b7353	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sulfinylpyruvic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9600000000-56bba3bcd18999fead91	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sulfinylpyruvic 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-Sulfinylpyruvic acid 10V, Positive-QTOF	splash10-0f89-0900000000-871c9b0796f2447470ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 20V, Positive-QTOF	splash10-00li-9600000000-da362e24b25de10e7c3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 40V, Positive-QTOF	splash10-0006-9100000000-47872b5d21e6463c1ffc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 10V, Negative-QTOF	splash10-0udi-1900000000-d91ad6a6d2809d9a6714	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 20V, Negative-QTOF	splash10-0fb9-9400000000-f213ed656a1bcd5e1554	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 40V, Negative-QTOF	splash10-0w93-9400000000-7973a19a971bd544bf7e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 10V, Positive-QTOF	splash10-0ulc-9600000000-23622faf57828eab4fed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 20V, Positive-QTOF	splash10-03dl-9000000000-4fae7c347514ef087b68	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 40V, Positive-QTOF	splash10-01ox-9000000000-5f2edaa9051f5ab324ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 10V, Negative-QTOF	splash10-000i-9000000000-9216d677abe986964826	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 20V, Negative-QTOF	splash10-03di-9000000000-64a44662186d1bb88d15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfinylpyruvic acid 40V, Negative-QTOF	splash10-0006-9000000000-16b11026ba456f1a6f3c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Cysteine Metabolism
Beta-mercaptolactate-cysteine disulfiduria		Not Available
Cystinosis, ocular nonnephropathic		Not Available

Normal Concentrations

Not Available

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

FDB022965

KNApSAcK ID

Not Available

Chemspider ID

108

KEGG Compound ID

C05527

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6627

PubChem Compound

110

PDB ID

Not Available

ChEBI ID

1665

Food Biomarker Ontology

Not Available

VMH ID

3SNPYR

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Chatagner, Fernande; Bergeret, Bernadette; Fromageot, Claude. Transaminations taking part in the metabolism of cysteinesulfinic acid in mammals. Ann. Acad. Sci. Fennicae (1955), II;No.60(Ser. A), 393-400.

Material Safety Data Sheet (MSDS)

Not Available

General References

Griffith OW: Cysteinesulfinate metabolism. altered partitioning between transamination and decarboxylation following administration of beta-methyleneaspartate. J Biol Chem. 1983 Feb 10;258(3):1591-8. [PubMed:6822523 ]
Kunert J: Metabolism of sulfur-containing amino acids in the dermatophyte Microsporum gypseum. II. Acidic amino acid derivatives. J Basic Microbiol. 1985;25(2):111-8. [PubMed:3925121 ]
Oparinde DP, Oghagbon EK, Okesina AB, Olatunji PO, Ojuawo AO: Role of hepatic enzymes in the biochemical assessment of the severity of sickle cell anemia. Trop Gastroenterol. 2006 Jul-Sep;27(3):118-21. [PubMed:17310554 ]

Enzymes

Enzyme Details

1. Aspartate aminotransferase, cytoplasmic

General function:: Involved in transferase activity, transferring nitrogenous groups
Specific function:: Plays a key role in amino acid metabolism (By similarity).
Gene Name:: GOT1
Uniprot ID:: P17174
Molecular weight:: 46247.14

Reactions

3-Sulfinoalanine + Oxoglutaric acid → 3-Sulfinylpyruvic acid + Glutamic acid	details

Enzyme Details

2. Aspartate aminotransferase, mitochondrial

General function:: Involved in transferase activity, transferring nitrogenous groups
Specific function:: Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Plays a key role in amino acid metabolism. Important for metabolite exchange between mitochondria and cytosol. Facilitates cellular uptake of long-chain free fatty acids.
Gene Name:: GOT2
Uniprot ID:: P00505
Molecular weight:: 47517.285

Reactions

3-Sulfinoalanine + Oxoglutaric acid → 3-Sulfinylpyruvic acid + Glutamic acid	details

Showing metabocard for 3-Sulfinylpyruvic acid (HMDB0001405)

MOL for HMDB0001405 (3-Sulfinylpyruvic acid)

3D MOL for HMDB0001405 (3-Sulfinylpyruvic acid)

3D SDF for HMDB0001405 (3-Sulfinylpyruvic acid)

3D-SDF for HMDB0001405 (3-Sulfinylpyruvic acid)

PDB for HMDB0001405 (3-Sulfinylpyruvic acid)

3D PDB for HMDB0001405 (3-Sulfinylpyruvic acid)

SMILES for HMDB0001405 (3-Sulfinylpyruvic acid)

INCHI for HMDB0001405 (3-Sulfinylpyruvic acid)

Structure for HMDB0001405 (3-Sulfinylpyruvic acid)

3D Structure for HMDB0001405 (3-Sulfinylpyruvic 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

Enzymes

Reactions

Reactions