Showing Compound 2-(3'-methylthio)propylmalate (FDB030309)

Record Information

Version

1.0

Creation date

2015-05-07 19:00:35 UTC

Update date

2019-11-26 03:21:41 UTC

Primary ID

FDB030309

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(3'-methylthio)propylmalate

Description

2-(3'-methylthio)propylmalate, also known as 2-hydroxy-2-[3-(methylsulfanyl)propyl]succinate or 2-(3-methylsulfanyl)propylmalic acid, belongs to medium-chain hydroxy acids and derivatives class of compounds. Those are hydroxy acids with a 6 to 12 carbon atoms long side chain. 2-(3'-methylthio)propylmalate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-(3'-methylthio)propylmalate can be found in a number of food items such as broad bean, gram bean, sesbania flower, and cherimoya, which makes 2-(3'-methylthio)propylmalate a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(3'-Methylthio)propylmalic acid	Generator
2-(3-Methylsulfanyl)propylmalate	ChEBI
2-(3-Methylsulfanyl)propylmalic acid	Generator
2-(3-Methylsulphanyl)propylmalate	Generator
2-(3-Methylsulphanyl)propylmalic acid	Generator
2-(3-Methylthiopropyl)malic acid(2-)	Generator
2-Hydroxy-2-[3-(methylsulfanyl)propyl]succinate	ChEBI
2-Hydroxy-2-[3-(methylsulfanyl)propyl]succinic acid	Generator
2-Hydroxy-2-[3-(methylsulphanyl)propyl]succinate	Generator
2-Hydroxy-2-[3-(methylsulphanyl)propyl]succinic acid	Generator

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.24 g/L	ALOGPS
logP	0.05	ALOGPS
logP	0.49	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73 m³·mol⁻¹	ChemAxon
Polarizability	21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H12O5S

IUPAC name

2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate

InChI Identifier

InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2

InChI Key

WLOKFRZXOVZGIN-UHFFFAOYSA-L

Isomeric SMILES

CSCCCC(O)(CC([O-])=O)C([O-])=O

Average Molecular Weight

220.24

Monoisotopic Molecular Weight

220.04164182

Classification

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organosulfur compound
Carbonyl group
Alcohol
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid dianion (CHEBI:58817 )
a small molecule (CPDQT-31 )

Ontology

No ontology term

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

Processing...

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-(3'-methylthio)propylmalate (FDB030309)

Structure for FDB030309 (2-(3'-methylthio)propylmalate)