Showing Compound S-(2-Aminoethyl)-L-cysteine (FDB011573)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:43 UTC

Update date

2019-11-26 03:05:05 UTC

Primary ID

FDB011573

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-(2-Aminoethyl)-L-cysteine

Description

S-(2-Aminoethyl)-L-cysteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. S-(2-Aminoethyl)-L-cysteine has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make S-(2-aminoethyl)-L-cysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-(2-Aminoethyl)-L-cysteine.

CAS Number

2936-69-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Amino-3-[(2-aminoethyl)sulfanyl]propanoate	Generator
2-Amino-3-[(2-aminoethyl)sulphanyl]propanoate	Generator
2-Amino-3-[(2-aminoethyl)sulphanyl]propanoic acid	Generator
2-Aminoethylcysteine	HMDB
4-Thia-L-lysine	HMDB
4-Thialysine	HMDB
Aminoethylcysteine	HMDB
gamma-Thia-lys	MeSH
gamma-Thialysine	HMDB
S-(2-Aminoethyl)-L-cysteine	biospider

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	40.3 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-3.8	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	9.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	41.03 m³·mol⁻¹	ChemAxon
Polarizability	17.21 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

Chemical Formula

C5H12N2O2S

IUPAC name

2-amino-3-[(2-aminoethyl)sulfanyl]propanoic acid

InChI Identifier

InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)

InChI Key

GHSJKUNUIHUPDF-UHFFFAOYSA-N

Isomeric SMILES

NCCSCC(N)C(O)=O

Average Molecular Weight

164.226

Monoisotopic Molecular Weight

164.061948328

Classification

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Dialkylthioether
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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	C 36.57%; H 7.36%; N 17.06%; O 19.48%; S 19.53%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	S-(2-Aminoethyl)-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-007o-9100000000-f8f6c2ee84a4a254b465	Spectrum
Predicted GC-MS	S-(2-Aminoethyl)-L-cysteine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00lv-9400000000-3be6e60123efd56d747c	Spectrum
Predicted GC-MS	S-(2-Aminoethyl)-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(2-Aminoethyl)-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-7900000000-1106b712954316d62fe4	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9300000000-c2ec537a5aae6720612a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-764c0b22ec650ecebcd5	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-6900000000-08c141e31190b7c22f7b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9200000000-2b18c2f7f3297efd74e9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9000000000-64dce75fc85357ca47be	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-1900000000-dab68ceb1b7316e0b86c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvi-9800000000-d3233b4f92dbcaa637ba	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f72e7f77a4c73b920737	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-077675f7b66b4f3e6db5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05i0-9000000000-049a1e95a0df059cf95e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05i0-9000000000-0201b81095255d851221	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

18889

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

20049

Pubchem Substance ID

Not Available

ChEBI ID

497734

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33518

CRC / DFC (Dictionary of Food Compounds) ID

GQW05-E:GQW06-F

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound S-(2-Aminoethyl)-L-cysteine (FDB011573)

Structure for FDB011573 (S-(2-Aminoethyl)-L-cysteine)