Showing Compound (±)-2-Hydroxy-4-(methylthio)butanoic acid (FDB016108)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:14 UTC

Update date

2015-07-20 23:25:33 UTC

Primary ID

FDB016108

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

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

Description

(±)-2-Hydroxy-4-(methylthio)butanoic acid 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. Based on a literature review a small amount of articles have been published on (±)-2-Hydroxy-4-(methylthio)butanoic acid.

CAS Number

120-91-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(+-)-2-Hydroxy-4-(methylthio)butyric acid	HMDB
(+-)-Isomer OF alpha-hydroxy-gamma-methylmercaptobutyric acid	MeSH, HMDB
(±)-2-hydroxy-4-(methylthio)butanoate	Generator
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)butanoate	Generator
2-Hydroxy-4-(methylthio)butanoic acid	HMDB
2-Hydroxy-4-(methylthio)butyric acid	HMDB
2-Hydroxy-4-methylthiobutanoic acid	MeSH, HMDB

Showing 1 to 10 of 38 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H10O3S

IUPAC name

2-hydroxy-4-(methylsulfanyl)butanoic acid

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

Isomeric SMILES

CSCCC(O)C(O)=O

Average Molecular Weight

150.196

Monoisotopic Molecular Weight

150.035064876

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 39.98%; H 6.71%; O 31.96%; S 21.35%	DFC
Melting Point	Mp 250° (Zn salt)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(±)-2-Hydroxy-4-(methylthio)butanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-08i3-9200000000-b3f347c37bb602b8bb45	Spectrum
Predicted GC-MS	(±)-2-Hydroxy-4-(methylthio)butanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00bi-9350000000-44bc7640c746eddc9889	Spectrum
Predicted GC-MS	(±)-2-Hydroxy-4-(methylthio)butanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-88410fbd7b98e54f151e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-34be18dc4b552cce009e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-ca06cb2a413f50f341e0	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-1900000000-dd2e58391a4c5f61dcd5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9700000000-8b98bae25421e4ce82fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vr-9000000000-7372f5d3aafd65f14b51	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-7900000000-3be7113c98ed23388528	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-b2110ea4fabace846c65	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-860ffaaedb18b65817fd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-6900000000-7ef5ccb88b6ef1b9a20d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-9300000000-c248fe9ce5cc0b99282c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-9563ed6a85515f3e490e	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10946

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11427

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37115

CRC / DFC (Dictionary of Food Compounds) ID

KNT84-J:KNT94-M

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (±)-2-Hydroxy-4-(methylthio)butanoic acid (FDB016108)

Structure for FDB016108 ((±)-2-Hydroxy-4-(methylthio)butanoic acid)