Showing Compound 3-(3'-methylthio)propylmalate (FDB030393)

Record Information

Version

1.0

Creation date

2015-05-07 19:10:10 UTC

Update date

2019-11-26 03:21:43 UTC

Primary ID

FDB030393

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-(3'-methylthio)propylmalate

Description

3-(3'-methylthio)propylmalate, also known as 3-(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. 3-(3'-methylthio)propylmalate is soluble (in water) and a weakly acidic compound (based on its pKa). 3-(3'-methylthio)propylmalate can be found in a number of food items such as elderberry, fig, bitter gourd, and potato, which makes 3-(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
3-(3'-methylthio)Propylmalic acid	MetaCyc, Generator
3-(3-Methylsulfanyl)propylmalate	ChEBI
3-(3-Methylsulfanyl)propylmalic acid	Generator
3-(3-Methylsulphanyl)propylmalate	Generator
3-(3-Methylsulphanyl)propylmalic acid	Generator
3-(3-Methylthio)propylmalic acid(2-)	Generator

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	10.7 g/L	ALOGPS
logP	0.37	ALOGPS
logP	0.52	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-4	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	72.93 m³·mol⁻¹	ChemAxon
Polarizability	20.95 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-3-[3-(methylsulfanyl)propyl]butanedioate

InChI Identifier

InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2

InChI Key

SQXVIIOPMYSNCP-UHFFFAOYSA-L

Isomeric SMILES

CSCCCC(C(O)C([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
Beta-hydroxy acid
Branched fatty acid
Thia fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Dialkylthioether
Carboxylic acid
Sulfenyl compound
Thioether
Alcohol
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPDQT-36 )

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

Abalone	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Abiyuch	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acerola	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acorn	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Adzuki bean	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agar	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agave	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska blueberry	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska wild rhubarb	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alfalfa	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis