ChemFOnt: Showing chemical card for gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide (CFc000282643)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:11 UTC

Chemfont ID

CFc000282643

Molecule Identification

Common Name

gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide

Definition

Gamma-l-glutamyl-s-(1-propenyl)-cysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). Gamma-l-glutamyl-s-(1-propenyl)-cysteine sulfoxide can be found in garden onion, which makes gamma-l-glutamyl-s-(1-propenyl)-cysteine sulfoxide a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
g-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide	Generator
g-L-Glutamyl-S-(1-propenyl)-cysteine sulphoxide	Generator
gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulphoxide	Generator
Γ-L-glutamyl-S-(1-propenyl)-cysteine sulfoxide	Generator
Γ-L-glutamyl-S-(1-propenyl)-cysteine sulphoxide	Generator

Chemical Formula

C₁₁H₁₈N₂O₆S

Average Molecular Weight

306.335

Monoisotopic Molecular Weight

306.088557008

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl]carbamoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl]carbamoyl}butanoic acid

CAS Registry Number

None

SMILES

C\C=C\S(=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-,20?/m0/s1

InChI Key

LMNDKWXDMBGGAL-DGLWNAOESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Sulfoxide
Amino acid or derivatives
Carboxamide group
Amino acid
Sulfinyl compound
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303127)

Food

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.9 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.45	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.05 m³·mol⁻¹	ChemAxon
Polarizability	29.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303127

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007883

KNApSAcK ID

Not Available

Chemspider ID

9349335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11174243

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide (CFc000282643)

MOL for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)

3D MOL for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)

3D SDF for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)

3D-SDF for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)

PDB for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)

3D PDB for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)

SMILES for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)

INCHI for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)

Structure for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)

3D Structure for CFc000282643 (gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide)