MiMeDB: Showing metabocard for Methanesulfonate (MMDBc0031666)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:32 UTC

Update Date

2022-08-31 18:22:56 UTC

Metabolite ID

MMDBc0031666

Metabolite Identification

Common Name

Methanesulfonate

Description

Mesylate esters are a group of organic compounds that share a common functional group with the general structure CH3SO2O-R, abbreviated MsO-R, where R is an organic substituent. Mesylate is considered an excellent leaving group in nucleophilic substitution reactions.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methylsulfonate	ChEBI
Methylsulfonic acid	Generator
Methylsulphonate	Generator
Methylsulphonic acid	Generator
Methanesulfonic acid	Generator
Methanesulphonate	Generator
Methanesulphonic acid	Generator
Methanesulfonic acid, ammonia salt	MeSH
Methanesulfonic acid, chromium (3+) salt	MeSH
Methanesulfonic acid, nickel (2+) salt	MeSH
Methanesulfonic acid, silver (1+) salt	MeSH
Potassium methanesulfonate	MeSH
Methanesulfonic acid, chromium (2+) salt	MeSH
Methanesulfonic acid, cobalt (2+) salt	MeSH
Methanesulfonic acid, iron (3+)salt	MeSH
Potassium mesylate	MeSH
Barium methanesulfonate	MeSH
Methanesulfonic acid, copper (2+) salt	MeSH
Methanesulfonic acid, iron (2+) salt	MeSH
Methanesulfonic acid, potassium salt	MeSH
Methanesulfonic acid, sodium salt	MeSH

Molecular Formula

CH₃O₃S

Average Mass

95.09

Monoisotopic Mass

94.980838711

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

59721-29-8

SMILES

Not Available

InChI Identifier

InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1

InChI Key

AFVFQIVMOAPDHO-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,1-diunsubstituted alkanesulfonate (CHEBI:25224 )
an alkanesulfonate (CPD-3746 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	96	Human feces; Human sputum; Human ; Human unknown; Human feces; pleural fluid plaque; bal; Human pleural fluid plaque	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	126	Human feces; Human ; Pig	Metabolic reconstruction
Bacteria	Actinobacteria	48	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human	Metabolic reconstruction
Bacteria	Bacteroidetes	2	Human feces; Human	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	5	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-3746

BiGG ID

Not Available

Wikipedia Link

Mesylate

METLIN ID

Not Available

PubChem Compound

85257

PDB ID

Not Available

ChEBI ID

25224

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Methanesulfonate (MMDBc0031666)

MOL for #<Metabolite:0x00007f124118aa88>

3D MOL for #<Metabolite:0x00007f124118aa88>

3D SDF for #<Metabolite:0x00007f124118aa88>

3D-SDF for #<Metabolite:0x00007f124118aa88>

PDB for #<Metabolite:0x00007f124118aa88>

3D PDB for #<Metabolite:0x00007f124118aa88>

SMILES for #<Metabolite:0x00007f124118aa88>

INCHI for #<Metabolite:0x00007f124118aa88>

Structure for #<Metabolite:0x00007f124118aa88>

3D Structure for #<Metabolite:0x00007f124118aa88>