MiMeDB: Showing metabocard for Methylselenic acid (MMDBc0047875)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:04 UTC

Update Date

2024-04-30 20:31:51 UTC

Metabolite ID

MMDBc0047875

Metabolite Identification

Common Name

Methylselenic acid

Description

Methylselenic acid, also known as methylseleninate, belongs to the class of organic compounds known as seleninic acids and derivatives. Seleninic acids and derivatives are compounds containing a seleninic acid moiety, with the general structure RSe(=O)OH. Methylselenic acid is a moderately acidic compound (based on its pKa).

Structure

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

Synonyms

Value	Source
Methylseleninate	ChEBI
Methylseleninic acid	Generator
Methylselenate	Generator
Methylselenic acid	MeSH
Methaneseleninic acid	MeSH

Molecular Formula

CH₄O₂Se

Average Mass

127.0

Monoisotopic Mass

127.9376512

IUPAC Name

methaneseleninic acid

Traditional Name

methaneseleninic acid

CAS Registry Number

Not Available

SMILES

C[Se](O)=O

InChI Identifier

InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)

InChI Key

UEQANLFPOFICBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as seleninic acids and derivatives. Seleninic acids and derivatives are compounds containing a seleninic acid moiety, with the general structure RSe(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Seleninic acids and derivatives

Sub Class

Not Available

Direct Parent

Seleninic acids and derivatives

Alternative Parents

Substituents

Seleninic acid or derivatives
Selenenic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organoselenium compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:77012 )
organoselenium compound (CHEBI:77012 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	301 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-1	ChemAxon
logS	0.37	ALOGPS
pKa (Strongest Acidic)	1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.07 m³·mol⁻¹	ChemAxon
Polarizability	6.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0900000000-738c5bab40812dbe3dbf	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-c2249b4b1c826652f1ce	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-e5486d4ba90b4e382f5c	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-cbdf2df1455dc55d640b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-e1879fefae142859e17e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3900000000-1fbc5dd6c684fa8e77de	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-a6230738f288f38b27b2	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-bb9fa0fb77cc57b595dc	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-0900000000-2d829f61b944a55a4742	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-b42052655e660ceab4b5	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-e76b812159d340530b92	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-cce7a8893676b354a80a	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-0900000000-36fefa50db3c181f7b3a	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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
MMDBp0191805	Thioredoxin reductase 1, cytoplasmic	Unknown	Q16881	Homo sapiens
MMDBp0191829	Thioredoxin reductase 2, mitochondrial	Unknown	Q9NNW7	Homo sapiens
MMDBp0194051	Thioredoxin reductase 3	Unknown	Q86VQ6	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

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

External Links

HMDB ID

HMDB0060489

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

C18902

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methaneseleninic_Acid

METLIN ID

Not Available

PubChem Compound

161597

PDB ID

Not Available

ChEBI ID

77012

Food Biomarker Ontology

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 Methylselenic acid (MMDBc0047875)

MOL for #<Metabolite:0x00007fecb8f4df10>

3D MOL for #<Metabolite:0x00007fecb8f4df10>

3D SDF for #<Metabolite:0x00007fecb8f4df10>

3D-SDF for #<Metabolite:0x00007fecb8f4df10>

PDB for #<Metabolite:0x00007fecb8f4df10>

3D PDB for #<Metabolite:0x00007fecb8f4df10>

SMILES for #<Metabolite:0x00007fecb8f4df10>

INCHI for #<Metabolite:0x00007fecb8f4df10>

Structure for #<Metabolite:0x00007fecb8f4df10>

3D Structure for #<Metabolite:0x00007fecb8f4df10>