MiMeDB: Showing metabocard for Methyl Coenzyme M (MMDBc0049921)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:46:20 UTC

Update Date

2022-09-01 02:17:21 UTC

Metabolite ID

MMDBc0049921

Metabolite Identification

Common Name

Methyl Coenzyme M

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Methylthio)ethanesulfonate	ChEBI
2-(Methylthio)ethanesulfonic acid	ChEBI
Methyl coenzyme m	ChEBI
Methyl com	ChEBI
Methyl-coenzyme m	ChEBI
Methylcoenzym m	ChEBI
Methylcoenzyme m	ChEBI
Metilcoenzima m	ChEBI
2-(Methylsulfanyl)ethane-1-sulfonate	Kegg
2-(Methylthio)ethanesulphonate	Generator
2-(Methylthio)ethanesulphonic acid	Generator
2-(Methylsulfanyl)ethane-1-sulfonic acid	Generator
2-(Methylsulphanyl)ethane-1-sulphonate	Generator
2-(Methylsulphanyl)ethane-1-sulphonic acid	Generator
CH3-S-Coenzyme m	MeSH
Methyl coenzyme m, ammonium salt	MeSH
Methyl-com	KEGG

Molecular Formula

C₃H₈O₃S₂

Average Mass

156.21

Monoisotopic Mass

155.991486466

IUPAC Name

2-(methylsulfanyl)ethane-1-sulfonic acid

Traditional Name

methyl coenzyme M

CAS Registry Number

Not Available

SMILES

CSCCS(O)(=O)=O

InChI Identifier

InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)

InChI Key

FGMRHOCVEPGURB-UHFFFAOYSA-N

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
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

S-substituted coenzyme M (CHEBI:17827 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	25.2 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.016	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.78 m³·mol⁻¹	ChemAxon
Polarizability	14.5 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-91b4de194e09fd0ac7d8	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-8900000000-fb5f26f827c9ba923c5a	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02di-9000000000-33795ab0df1837d92c4e	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-f6a2e4f6457d7bfbf011	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9200000000-ae167db4ade276c2598d	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-9000000000-461a4df16d51e2ff7db3	2019-02-23	View Spectrum

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

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008455	Mesna	5,6,7,8-Tetrahydromethanopterin	Not Available		VMH	30371894
MMDBr0008463	Mesna	Methyl Coenzyme M	Not Available		VMH	30371894

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	Microbial Links
Archaea	Thaumarchaeota	1	Metabolic reconstruction
Archaea	Euryarchaeota	8	Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	19	Metabolic reconstruction
Archaea/Archaea	nah	1

Exposure Sources

Source Type	Source Sub-type	Species	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

C00000762

Chemspider ID

Not Available

KEGG Compound ID

C03920

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

893

PDB ID

Not Available

ChEBI ID

17827

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 ]
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 Methyl Coenzyme M (MMDBc0049921)

MOL for #<Metabolite:0x00007fecf0dfb558>

3D MOL for #<Metabolite:0x00007fecf0dfb558>

3D SDF for #<Metabolite:0x00007fecf0dfb558>

3D-SDF for #<Metabolite:0x00007fecf0dfb558>

PDB for #<Metabolite:0x00007fecf0dfb558>

3D PDB for #<Metabolite:0x00007fecf0dfb558>

SMILES for #<Metabolite:0x00007fecf0dfb558>

INCHI for #<Metabolite:0x00007fecf0dfb558>

Structure for #<Metabolite:0x00007fecf0dfb558>

3D Structure for #<Metabolite:0x00007fecf0dfb558>