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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2023-03-30 21:45:11 UTC

Update Date

2023-03-30 21:45:11 UTC

HMDB ID

HMDB0341513

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine

Description

N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine.

Structure

MOL SDF PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₇NO₄S

Average Molecular Weight

283.34

Monoisotopic Molecular Weight

283.087829205

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

Not Available

InChI Key

XVYIBLSMGFJYAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Monocyclic benzene moiety
Benzenoid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Dialkylthioether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Not Available

Predicted Chromatographic Properties

Predicted Retention Times

Not Available

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19979661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14718349

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine (HMDB0341513)

MOL for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

3D MOL for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

3D SDF for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

3D-SDF for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

PDB for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

3D PDB for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

SMILES for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

INCHI for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

Structure for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

3D Structure for HMDB0341513 (N-Acetyl-S-(phenyl-2-hydroxyethyl)-L-cysteine)

Predicted Retention Times

Predicted Kovats Retention Indices