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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:15:22 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033518

Secondary Accession Numbers

HMDB33518

Metabolite Identification

Common 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.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Aminoethylcysteine	HMDB
4-Thia-L-lysine	HMDB
4-Thialysine	HMDB
Aminoethylcysteine	HMDB
gamma-Thialysine	HMDB
S-2-Aminoethyl cysteine	HMDB
Thialysine	HMDB
Thiosine	HMDB
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
S-2-Aminoethyl cysteine dihydrochloride	MeSH
gamma-Thia-lys	MeSH
S-2-Aminoethyl cysteine hydrochloride	MeSH
S-2-Aminoethyl cysteine monohydrochloride	MeSH
S-beta-Aminoethyl cysteine	MeSH

Chemical Formula

C₅H₁₂N₂O₂S

Average Molecular Weight

164.226

Monoisotopic Molecular Weight

164.061948328

IUPAC Name

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

Traditional Name

5-(2-aminoethyl)homocysteine

CAS Registry Number

2936-69-8

SMILES

NCCSCC(N)C(O)=O

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

Chemical Taxonomy

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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033518)
Cytoplasm (HMDB: HMDB0033518)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033518)

Source

Exogenous

Exogenous (HMDB: HMDB0033518)

Food

Food (HMDB: HMDB0033518)

Plant (HMDB: HMDB0033518)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033518)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	135.21	31661259
DarkChem	[M-H]-	129.669	31661259
DeepCCS	[M+H]+	136.144	30932474
DeepCCS	[M-H]-	133.339	30932474
DeepCCS	[M-2H]-	169.905	30932474
DeepCCS	[M+Na]+	144.626	30932474
AllCCS	[M+H]+	135.3	32859911
AllCCS	[M+H-H2O]+	131.6	32859911
AllCCS	[M+NH4]+	138.7	32859911
AllCCS	[M+Na]+	139.7	32859911
AllCCS	[M-H]-	135.4	32859911
AllCCS	[M+Na-2H]-	137.8	32859911
AllCCS	[M+HCOO]-	140.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(2-Aminoethyl)-L-cysteine	NCCSCC(N)C(O)=O	2417.8	Standard polar	33892256
S-(2-Aminoethyl)-L-cysteine	NCCSCC(N)C(O)=O	1569.8	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine	NCCSCC(N)C(O)=O	1828.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(2-Aminoethyl)-L-cysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CSCCN	1640.3	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,1TMS,isomer #2	C[Si](C)(C)NCCSCC(N)C(=O)O	1778.4	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,1TMS,isomer #3	C[Si](C)(C)NC(CSCCN)C(=O)O	1714.9	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #1	C[Si](C)(C)NC(CSCCN)C(=O)O[Si](C)(C)C	1736.8	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #1	C[Si](C)(C)NC(CSCCN)C(=O)O[Si](C)(C)C	1767.9	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #2	C[Si](C)(C)NCCSCC(N)C(=O)O[Si](C)(C)C	1781.7	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #2	C[Si](C)(C)NCCSCC(N)C(=O)O[Si](C)(C)C	1803.4	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #3	C[Si](C)(C)NCCSCC(N[Si](C)(C)C)C(=O)O	1863.9	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #3	C[Si](C)(C)NCCSCC(N[Si](C)(C)C)C(=O)O	1810.9	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #4	C[Si](C)(C)N(CCSCC(N)C(=O)O)[Si](C)(C)C	1981.2	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #4	C[Si](C)(C)N(CCSCC(N)C(=O)O)[Si](C)(C)C	1901.8	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #5	C[Si](C)(C)N(C(CSCCN)C(=O)O)[Si](C)(C)C	1879.8	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #5	C[Si](C)(C)N(C(CSCCN)C(=O)O)[Si](C)(C)C	1837.3	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #1	C[Si](C)(C)NCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1870.6	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #1	C[Si](C)(C)NCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1900.5	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCCN)N([Si](C)(C)C)[Si](C)(C)C	1873.9	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCCN)N([Si](C)(C)C)[Si](C)(C)C	1903.8	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CSCCN([Si](C)(C)C)[Si](C)(C)C	1961.2	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CSCCN([Si](C)(C)C)[Si](C)(C)C	1996.2	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2044.4	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1987.5	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #5	C[Si](C)(C)NCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2006.9	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #5	C[Si](C)(C)NCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1962.2	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2028.6	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2038.2	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #2	C[Si](C)(C)NCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1998.7	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #2	C[Si](C)(C)NCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2020.0	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #3	C[Si](C)(C)N(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2209.5	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #3	C[Si](C)(C)N(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2134.4	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2229.8	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2164.5	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCN	1882.7	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCSCC(N)C(=O)O	2020.8	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSCCN)C(=O)O	1949.4	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCCN)C(=O)O[Si](C)(C)C(C)(C)C	2223.1	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCCN)C(=O)O[Si](C)(C)C(C)(C)C	2188.8	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2259.0	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2227.8	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2325.5	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2217.0	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCSCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2409.0	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCSCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2295.5	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CSCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2329.9	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CSCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2235.6	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2525.2	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2467.3	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2563.2	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2494.2	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2633.1	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2576.1	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2699.6	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2555.8	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2672.2	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2526.0	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2890.6	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2761.9	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2874.1	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2743.7	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3026.1	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2828.4	Standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3255.8	Semi standard non polar	33892256
S-(2-Aminoethyl)-L-cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Aminoethyl)-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-9100000000-f8f6c2ee84a4a254b465	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Aminoethyl)-L-cysteine GC-MS (1 TMS) - 70eV, Positive	splash10-00lv-9400000000-3be6e60123efd56d747c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Aminoethyl)-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Aminoethyl)-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

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

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011573

KNApSAcK ID

Not Available

Chemspider ID

18889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20049

PDB ID

Not Available

ChEBI ID

497734

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for S-(2-Aminoethyl)-L-cysteine (HMDB0033518)

MOL for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

3D MOL for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

3D SDF for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

3D-SDF for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

PDB for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

3D PDB for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

SMILES for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

INCHI for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

Structure for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

3D Structure for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra