ContaminantDB: (±)-2-Hydroxy-4-(methylthio)butanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:06:54 UTC

Update Date

2016-11-09 01:19:08 UTC

Accession Number

CHEM030735

Identification

Common Name

(±)-2-Hydroxy-4-(methylthio)butanoic acid

Class

Small Molecule

Description

Animal and poultry feed additive.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(±)-2-hydroxy-4-(methylthio)butanoate	Generator
(+-)-2-Hydroxy-4-(methylthio)butyric acid	HMDB
2-Hydroxy-4-(methylthio) butanoic acid	HMDB
2-Hydroxy-4-(methylthio)-butanoic acid	HMDB
2-Hydroxy-4-(methylthio)-butyric acid	HMDB
2-Hydroxy-4-(methylthio)butanoic acid	HMDB
2-Hydroxy-4-(methylthio)butyric acid	HMDB
4857-44-7 (Calcium[2:1] salt)	HMDB
Alimet	HMDB, MeSH
alpha-Hydroxy-gamma-(methylmercapto)butyric acid	HMDB
alpha-Hydroxy-gamma-(methylthio)butyric acid	HMDB
alpha-Hydroxy-gamma-methylmercaptobutyric acid	HMDB, MeSH
Desmeninol	HMDB
gamma-(methylthio)-alpha-Hydroxybutyric acid	HMDB
Methionine hydroxy analog	HMDB, MeSH
MHA	HMDB
Mha acid	HMDB
Mha-fa	HMDB
(+-)-Isomer OF alpha-hydroxy-gamma-methylmercaptobutyric acid	MeSH, HMDB
alpha-Hydroxy-gamma-methylmercaptobutyric acid, calcium salt(+-)-isomer	MeSH, HMDB
2-Hydroxy-4-methylthiobutanoic acid	MeSH, HMDB
alpha-Hydroxy-gamma-methylmercaptobutyric acid, calcium salt	MeSH, HMDB
2-Hydroxy-4-methylthiobutyrate	MeSH, HMDB
alpha-Hydroxy-gamma-methylmercaptobutyric acid, monosodium salt (S)-isomer	MeSH, HMDB
alpha-Hydroxymethionine	MeSH, HMDB
4-methylthio-2-Hydroxybutyrate	MeSH, HMDB
alpha-Hydroxy-gamma-methylmercaptobutyric acid, calcium salt (2:1)	MeSH, HMDB
alpha-Hydroxy-gamma-methylmercaptobutyric acid, monosodium salt	MeSH, HMDB
alpha-Hydroxy-gamma-methylthiobutyrate	MeSH, HMDB
2-Hydroxy-4-(methylthio)butanoate	Generator

Chemical Formula

C₅H₁₀O₃S

Average Molecular Mass

150.196 g/mol

Monoisotopic Mass

150.035 g/mol

CAS Registry Number

120-91-2

IUPAC Name

2-hydroxy-4-(methylsulfanyl)butanoic acid

Traditional Name

methionine hydroxy analog

SMILES

CSCCC(O)C(O)=O

InChI Identifier

InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

InChI Key

ONFOSYPQQXJWGS-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

Hydroxy fatty acid
Thia fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	40.9 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	0.18	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.93 m³·mol⁻¹	ChemAxon
Polarizability	15.09 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i3-9200000000-b3f347c37bb602b8bb45	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00bi-9350000000-44bc7640c746eddc9889	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-88410fbd7b98e54f151e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-34be18dc4b552cce009e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-ca06cb2a413f50f341e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-1900000000-dd2e58391a4c5f61dcd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9700000000-8b98bae25421e4ce82fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vr-9000000000-7372f5d3aafd65f14b51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-7900000000-3be7113c98ed23388528	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-b2110ea4fabace846c65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-860ffaaedb18b65817fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-6900000000-7ef5ccb88b6ef1b9a20d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-9300000000-c248fe9ce5cc0b99282c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-9563ed6a85515f3e490e	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum