Showing Compound 3-Methylthiopropionic acid (FDB022672)

Record Information

Version

1.0

Creation date

2011-09-21 00:17:44 UTC

Update date

2025-11-19 02:42:15 UTC

Primary ID

FDB022672

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methylthiopropionic acid

Description

3-Methylthiopropionic acid, also known as 3-(methylsulfanyl)propanoate or 3-methylthiopropanoate, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on 3-Methylthiopropionic acid.

CAS Number

646-01-5

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
3-Methylthiopropanoic acid	ChEBI
3-(Methylthio)propionic acid	Kegg
3-Methylthiopropionate	Kegg
3-(Methylsulfanyl)propanoate	Kegg
3-Methylthiopropanoate	Generator
3-(Methylthio)propionate	Generator
3-(Methylsulfanyl)propanoic acid	Generator
3-(Methylsulphanyl)propanoate	Generator
3-(Methylsulphanyl)propanoic acid	Generator
3-Methylmercaptopropionate	MeSH
3-Methylthiopropionate sodium salt	MeSH
4-Thiapentanoate	HMDB
4-Thiapentanoic acid	HMDB
3-Methylthiopropionic acid	Generator
3-Methyl-thiopropionate	Generator, HMDB

Predicted Properties

Property	Value	Source
Water Solubility	28.1 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.83	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	29.72 m³·mol⁻¹	ChemAxon
Polarizability	12.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H8O2S

IUPAC name

3-(methylsulfanyl)propanoic acid

InChI Identifier

InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

InChI Key

CAOMCZAIALVUPA-UHFFFAOYSA-N

Isomeric SMILES

CSCCC(O)=O

Average Molecular Weight

120.17

Monoisotopic Molecular Weight

120.02450019

Classification

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Straight chain fatty acid
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

thia fatty acid (CHEBI:1438 )
Thia fatty acids (LMFA01130006 )

Ontology

Physiological effect

Health effect:

Health condition:

Cirrhosis

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

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

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Methylthiopropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006w-9100000000-3cfcc386869df1bf9ead	Spectrum
Predicted GC-MS	3-Methylthiopropionic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00g0-9300000000-325fad52ddab47e35b3e	Spectrum
Predicted GC-MS	3-Methylthiopropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-3900000000-4e55d1b8f9820c0c8aa6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmi-9400000000-009a67c09a7b0ea1e6e9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9000000000-e5e33a00d9d70ebd558a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-6b3eaab7ae6d34eeb6a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-81e7994d19757c067fbf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-2100e1cf3bf5bf7a5a2d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9100000000-e29966073bedd2624c6c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-00973e5a2d9f317e8f59	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-9000000000-542b1687a0dd4db2b7ec	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01527

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00001194

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Name	Gene Name	UniProt ID
1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase	ADI1	Q9BV57

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-Methylthiopropionic acid (FDB022672)

Structure for FDB022672 (3-Methylthiopropionic acid)