ContaminantDB: 4-(METHYLTHIO)-2-OXOBUTANOIC ACID

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:35 UTC

Update Date

2016-11-09 01:09:48 UTC

Accession Number

CHEM006782

Identification

Common Name

4-(METHYLTHIO)-2-OXOBUTANOIC ACID

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Keto-4-methylthiobutyric acid	ChEBI
2-oxo-4-Methylthiobutanoate	ChEBI
2-Oxomethionine	ChEBI
4-(METHYLsulfanyl)-2-oxobutanoIC ACID	ChEBI
4-Methylthio-2-oxobutanoate	ChEBI
alpha-oxo-gamma-Methylthiobutyric acid	ChEBI
4-(Methylsulfanyl)-2-oxobutanoate	Kegg
2-Keto-4-methylthiobutyrate	Generator
4-(METHYLsulphanyl)-2-oxobutanoate	Generator
4-(METHYLsulphanyl)-2-oxobutanoic acid	Generator
4-Methylthio-2-oxobutanoic acid	Generator
a-oxo-g-Methylthiobutyrate	Generator
a-oxo-g-Methylthiobutyric acid	Generator
alpha-oxo-gamma-Methylthiobutyrate	Generator
Α-oxo-γ-methylthiobutyrate	Generator
Α-oxo-γ-methylthiobutyric acid	Generator
2-Ketomethiobutyrate	HMDB
4-Methylthio-2-ketobutanoate	HMDB
4-Methylthio-2-ketobutanoic acid	HMDB
4-Methylthio-2-ketobutyrate	HMDB
4-Methylthio-2-oxobutyrate	HMDB
alpha-Keto-methiolbutyric acid	HMDB
Keto-4-methylthiobutyrate	HMDB
Ketomethiobutyrate	HMDB
Ketomethiobutyric acid	HMDB
KMTB	HMDB
Methylthiobutyrate	HMDB
Methylthiobutyric acid	HMDB
2-Keto-4-methylthiobutanoic acid	HMDB
2-Keto-4-thiomethylbutyrate	HMDB
2-oxo-4-Thiomethylbutyric acid	HMDB
alpha-Keto-gamma-methiolbutyrate	HMDB
alpha-Ketomethionine	HMDB
alpha-Oxomethionine	HMDB
2-Keto-4-methylthiobutyric acid, monosodium salt	HMDB
2-Ketothiomethylbutyric acid	HMDB
4-Methylthio-2-oxobutyric acid	HMDB
S-Methyl-alpha-ketobutyric acid	HMDB
2-Keto-4-methylthiobutyric acid, calcium salt	HMDB
4-Methylthio-2-ketobutyric acid	HMDB
gamma-Methiol-keto-butyric acid	HMDB
4-Methylmercapto-2-oxobutyrate	HMDB
2-oxo-4-Methylthiobutanoic acid	KEGG

Chemical Formula

C₅H₈O₃S

Average Molecular Mass

148.180 g/mol

Monoisotopic Mass

148.019 g/mol

CAS Registry Number

583-92-6

IUPAC Name

4-(methylsulfanyl)-2-oxobutanoic acid

Traditional Name

2-oxo-4-thiomethylbutyric acid

SMILES

CSCCC(=O)C(O)=O

InChI Identifier

InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

InChI Key

SXFSQZDSUWACKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Thia fatty acids

Alternative Parents

Substituents

Short-chain keto acid
Thia fatty acid
Alpha-keto acid
Keto acid
Alpha-hydroxy ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Monocarboxylic acid or derivatives
Sulfenyl compound
Thioether
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:33574 )
sulfur-containing carboxylic acid (CHEBI:33574 )
Oxo fatty acids (C01180 )
Oxo fatty acids (LMFA01060170 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.44 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	1.12	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.07 m³·mol⁻¹	ChemAxon
Polarizability	14.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-0f79-9620000000-a37f1649aaa00fe355f6	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-0uyr-7940000000-be5c411217da093f2c8a	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0f79-9620000000-a37f1649aaa00fe355f6	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0uyr-7940000000-be5c411217da093f2c8a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9200000000-1471d6fe57ac965a873d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0g4j-9400000000-16ddd3b5c053991fac9a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-0a6t-0900000000-ed86a80611ad68e921e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0002-9000000000-9b1238b1c990e180a476	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative	splash10-0002-9000000000-a0fb6b922f7482546f1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-0002-1900000000-f3facf4268a57538266c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-0002-2900000000-71e4f52b95b529acc1a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-0002-5900000000-c6325fbf5479dbaa355c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-0002-7900000000-bccb79b226dccd29e36f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-0002-9700000000-8e6b66c2a5dd967a9539	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-0002-9500000000-dee1d47be79038a62ac8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-0002-9200000000-184f804af473361e56d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0002-9200000000-9f652bc59797907a90e8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0002-9100000000-2924be77506cc359576f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-9000000000-ac83262a096530d8343f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-9000000000-12841f2d918636eb3ba8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, negative	splash10-0002-9000000000-beb5b9021683b7e71f41	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, negative	splash10-0a4i-9000000000-5c4795e954d5c3e9b74e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-0006-0900000000-a7b6fa585a128c4bbf25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0006-0900000000-5d4054fa9cdf6414108d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0006-0900000000-70154862c61d3d6ece44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f8a-1900000000-ed36a40a48bf904312f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zir-9700000000-7bbe813aa31ceba0b525	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9100000000-89ba14ad10b374e8daab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9200000000-b9179ec180a89222c147	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000000-63d77e1e6b7bea5353fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-31b5d7804293c55c928e	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum