Bovine Metabolome Database: Showing metabocard for Methylarsonate (BMDB0012258)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:35:08 UTC

Update Date

2020-04-22 15:49:20 UTC

BMDB ID

BMDB0012258

Secondary Accession Numbers

BMDB12258

Metabolite Identification

Common Name

Methylarsonate

Description

Methylarsonate, also known as MAA or measo(OH)2, belongs to the class of organic compounds known as pentaorganoarsanes. These are organoarsenic compounds containing an arsenic compound that is pentasubstituted by only organic groups. Based on a literature review a significant number of articles have been published on Methylarsonate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
MAA	ChEBI
MeAsO(OH)2	ChEBI
Methanearsonic acid	ChEBI
Monomethylarsonic acid	ChEBI
Methylarsonic acid	Kegg
Methanearsonate	Generator
Monomethylarsonate	Generator
Dsma (jmaf)	HMDB
Kyselina methylarsonova	HMDB
Methyl arsonic acid	HMDB
Methylarsenic acid	HMDB
Methylarsinic acid	HMDB
Monomethylarsinic acid	HMDB
Disodium methanearsonate	MeSH, HMDB
Monomethylarsonic acid, ammonium, iron (3+) salt	MeSH, HMDB
Monomethylarsonic acid, dimercury (1+) salt	MeSH, HMDB
Monomethylarsonic acid, disodium salt	MeSH, HMDB
Monomethylarsonic acid, dipotassium salt	MeSH, HMDB
Monomethylarsonic acid, iron (2+) salt (3:2)	MeSH, HMDB
Monomethylarsonic acid, monoammonium salt	MeSH, HMDB
Monomethylarsonic acid, monosodium salt	MeSH, HMDB
Monomethylarsonic acid, zinc salt	MeSH, HMDB
Methylarsonous acid	MeSH, HMDB
Monomethylarsonic acid, iron salt	MeSH, HMDB
Monomethylarsonic acid, monocalcium salt	MeSH, HMDB
MSMA	MeSH, HMDB
Monomethylarsonic acid, calcium salt (2:1)	MeSH, HMDB
Monosodium methanearsonate	MeSH, HMDB
Sodium methanearsonate	MeSH, HMDB

Chemical Formula

CH₅AsO₃

Average Molecular Weight

139.9702

Monoisotopic Molecular Weight

139.945465443

IUPAC Name

methylarsonic acid

Traditional Name

monomethylarsonic acid

CAS Registry Number

124-58-3

SMILES

C[As](O)(O)=O

InChI Identifier

InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)

InChI Key

QYPPRTNMGCREIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pentaorganoarsanes. These are organoarsenic compounds containing an arsenic compound that is pentasubstituted by only organic groups.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organoarsenic compounds

Direct Parent

Pentaorganoarsanes

Alternative Parents

Substituents

Pentaorganoarsane
Alkylarsine oxide
Oxygen-containing organoarsenic compound
Organic metalloid salt
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:29852 )
organoarsonic acid (CHEBI:29852 )
arsonic acids (CHEBI:29852 )
Arsenical herbicides (C07294 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm
Mitochondria

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-0.91	ChemAxon
logS	0.61	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.9 m³·mol⁻¹	ChemAxon
Polarizability	8.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0900000000-da4d5da1a88bf0f506f4	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-f551e617364ce9ae8012	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-2b6d3fe988a733ee8b82	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-5b1e291e8a048e93b1bb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-0900000000-faba21d1399d2be5f4cc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3900000000-c63ab6bc2dbdb52cf07f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-0900000000-af38e8044b6fdf1533a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0900000000-5b44146ed9e26a03f3f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0900000000-f2dd94a490343ba79810	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-59b264953374dcd1e76a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-387eed30d629c4fb0569	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-59b86cdf1af4cd9c1048	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-0900000000-2b854fae760c89475df5	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer