ContaminantDB: S-hydroxymethylglutathione

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

Record Information

Version

1.0

Creation Date

2016-05-27 02:01:34 UTC

Update Date

2016-11-09 01:22:40 UTC

Accession Number

CHEM042393

Identification

Common Name

S-hydroxymethylglutathione

Class

Small Molecule

Description

S-hydroxymethylglutathione is slightly soluble (in water) and a moderately acidic compound (based on its pKa). S-hydroxymethylglutathione can be found in a number of food items such as lambsquarters, horseradish tree, green bean, and common wheat, which makes S-hydroxymethylglutathione a potential biomarker for the consumption of these food products.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅N₃O₇S

Average Molecular Mass

333.320 g/mol

Monoisotopic Mass

333.064 g/mol

CAS Registry Number

Not Available

IUPAC Name

[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl}carbamoyl)propyl]azaniumyl

Traditional Name

(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}propyl)ammonio

SMILES

[N+]C(CCC(=O)NC(CSCO)C(=O)NCC([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/q+1/p-2

InChI Key

CWHOZANLKXBVMK-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
Fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid salt
Carboxamide group
Sulfenyl compound
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic anion
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	2.51 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.62	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	181.75 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	95.35 m³·mol⁻¹	ChemAxon
Polarizability	30.76 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-8079000000-73af25f7bf5988a0af18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02vl-8392000000-b48c844b8b9e118ab89e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fu-9000000000-d9baed0037bea0d37808	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

FDB031154

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

S-hydroxymethylglutathione (CHEM042393)

Structure for CHEM042393: S-hydroxymethylglutathione