MiMeDB: Showing metabocard for S-(2-Chloroacetyl)glutathione (MMDBc0030090)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:53:32 UTC

Update Date

2022-08-31 17:39:38 UTC

MiMeDB ID

MMDBc0030090

Metabolite Identification

Common Name

S-(2-Chloroacetyl)glutathione

Description

S-(2-chloroacetyl)glutathione is a member of the chemical class known as Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈ClN₃O₇S

Average Molecular Weight

383.805

Monoisotopic Molecular Weight

383.055398342

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

113668-38-5

SMILES

Not Available

InChI Identifier

InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1

InChI Key

QJDRMMRBPVHMAD-BQBZGAKWSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x00007f09201ceca8>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Showing metabocard for S-(2-Chloroacetyl)glutathione (MMDBc0030090)

MOL for #<Metabolite:0x000055b76e0cf438>

3D MOL for #<Metabolite:0x000055b76e0cf438>

3D SDF for #<Metabolite:0x000055b76e0cf438>

3D-SDF for #<Metabolite:0x000055b76e0cf438>

PDB for #<Metabolite:0x000055b76e0cf438>

3D PDB for #<Metabolite:0x000055b76e0cf438>

SMILES for #<Metabolite:0x000055b76e0cf438>

INCHI for #<Metabolite:0x000055b76e0cf438>

Structure for #<Metabolite:0x000055b76e0cf438>

3D Structure for #<Metabolite:0x000055b76e0cf438>