ChemFOnt: Showing chemical card for trans-S-(1-Propenyl)-cysteine disulfide (CFc000281734)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:25 UTC

Chemfont ID

CFc000281734

Molecule Identification

Common Name

trans-S-(1-Propenyl)-cysteine disulfide

Definition

Trans-s-(1-propenyl)-cysteine disulfide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Trans-s-(1-propenyl)-cysteine disulfide can be found in soft-necked garlic, which makes trans-s-(1-propenyl)-cysteine disulfide a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-Amino-3-[(1E)-prop-1-en-1-yldisulfanyl]propanoate	Generator
(2R)-2-Amino-3-[(1E)-prop-1-en-1-yldisulphanyl]propanoate	Generator
(2R)-2-Amino-3-[(1E)-prop-1-en-1-yldisulphanyl]propanoic acid	Generator
trans-S-(1-Propenyl)-cysteine disulphide	Generator

Chemical Formula

C₆H₁₁NO₂S₂

Average Molecular Weight

193.287

Monoisotopic Molecular Weight

193.023119981

IUPAC Name

(2R)-2-amino-3-[(1E)-prop-1-en-1-yldisulfanyl]propanoic acid

Traditional Name

(2R)-2-amino-3-[(1E)-prop-1-en-1-yldisulfanyl]propanoic acid

CAS Registry Number

None

SMILES

C\C=C\SSC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1

InChI Key

UONBGLRRZCOLDM-HRJJCQLASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-cysteine-S-conjugates

Alternative Parents

Substituents

L-cysteine-s-conjugate
Alpha-amino acid
L-alpha-amino acid
Organic disulfide
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302218)

Food

Herb and spice

Herb

Soft-necked garlic (FooDB: FOOD00850)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.29 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.25	ChemAxon
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	50.39 m³·mol⁻¹	ChemAxon
Polarizability	19.14 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

HMDB0302218

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003726

KNApSAcK ID

Not Available

Chemspider ID

59696305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58219330

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans-S-(1-Propenyl)-cysteine disulfide (CFc000281734)

MOL for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)

3D MOL for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)

3D SDF for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)

3D-SDF for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)

PDB for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)

3D PDB for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)

SMILES for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)

INCHI for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)

Structure for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)

3D Structure for CFc000281734 (trans-S-(1-Propenyl)-cysteine disulfide)