ChemFOnt: Showing chemical card for (R)-S-lactoylglutathionate(1-) (CFc000043036)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:53 UTC

Chemfont ID

CFc000043036

Molecule Identification

Common Name

(R)-S-lactoylglutathionate(1-)

Definition

(R)-S-lactoylglutathionate(1-) is also known as (R)-S-Lactoylglutathionic acid anion. (R)-S-lactoylglutathionate(1-) is considered to be slightly soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-S-Lactoylglutathionic acid(1-)	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	HMDB
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	HMDB
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid	HMDB
(R)-S-Lactoylglutathionate anion	HMDB
(R)-S-Lactoylglutathione	HMDB
(R)-S-Lactoylglutathionic acid anion	HMDB

Chemical Formula

C₁₃H₂₁N₃O₈S

Average Molecular Weight

379.38

Monoisotopic Molecular Weight

379.104935822

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2-hydroxypropanoyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(=O)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

InChI Key

VDYDCVUWILIYQF-UHFFFAOYSA-N

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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid or derivatives
Sulfenyl compound
Carboxylic acid
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062624)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	85.82 m³·mol⁻¹	ChemAxon
Polarizability	36.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062624

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1083

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R)-S-lactoylglutathionate(1-) (CFc000043036)

MOL for CFc000043036 ((R)-S-lactoylglutathionate(1-))

3D MOL for CFc000043036 ((R)-S-lactoylglutathionate(1-))

3D SDF for CFc000043036 ((R)-S-lactoylglutathionate(1-))

3D-SDF for CFc000043036 ((R)-S-lactoylglutathionate(1-))

PDB for CFc000043036 ((R)-S-lactoylglutathionate(1-))

3D PDB for CFc000043036 ((R)-S-lactoylglutathionate(1-))

SMILES for CFc000043036 ((R)-S-lactoylglutathionate(1-))

INCHI for CFc000043036 ((R)-S-lactoylglutathionate(1-))

Structure for CFc000043036 ((R)-S-lactoylglutathionate(1-))

3D Structure for CFc000043036 ((R)-S-lactoylglutathionate(1-))