Milk Composition Database: Showing metabocard for Methanesulfonic acid (BMDB0062567)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:50:14 UTC

Update Date

2020-03-13 17:36:54 UTC

MCDB ID

BMDB0062567

Secondary Accession Numbers

BMDB62567

Metabolite Identification

Common Name

Methanesulfonic acid

Description

Mesylate, also known as methanesulfonate or mesylic acid, 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). Mesylate exists as a solid, possibly soluble (in water), and an extremely strong acidic compound (based on its pKa) molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methansulfonsaeure	ChEBI
Methylsulfonic acid	ChEBI
Methanesulfonate	Kegg
Methansulphonsaeure	Generator
Methylsulfonate	Generator
Methylsulphonate	Generator
Methylsulphonic acid	Generator
Methanesulfonic acid	Generator
Methanesulphonate	Generator
Methanesulphonic acid	Generator
Mesylic acid	Generator

Chemical Formula

CH₄O₃S

Average Molecular Weight

96.106

Monoisotopic Molecular Weight

95.988114684

IUPAC Name

methanesulfonic acid

Traditional Name

methanesulfonic acid

CAS Registry Number

75-75-2

SMILES

CS(O)(=O)=O

InChI Identifier

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

InChI Key

AFVFQIVMOAPDHO-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
Methanesulfonate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:27376 )
alkanesulfonic acid (CHEBI:27376 )

Physical Properties

State

Not Available

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	-2	ALOGPS
logP	-0.96	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	-1.6	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	0	ChemAxon
Refractivity	16.53 m³·mol⁻¹	ChemAxon
Polarizability	7.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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 (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 10V, negative	splash10-0002-9000000000-b0b5dd86e6d1a6de2171	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 20V, negative	splash10-000t-9000000000-2ee38f4f23a3f78e4e2a	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 30V, negative	splash10-001i-9000000000-f81ecc13632c4bbf047b	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 40V, negative	splash10-001i-9000000000-884a19f5db4e591e2bd5	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 50V, negative	splash10-001i-9000000000-a901585f4831b96565d2	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, positive	splash10-0002-9000000000-b7d4723b89df8c48ecec	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 5V, positive	splash10-0002-9000000000-934bf853dc7107657ace	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, positive	splash10-0002-9000000000-dafaeba25475627e3a3e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, positive	splash10-002b-9000000000-ac2c0369a2e8961208e2	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-002b-9000000000-7486b361587e7f53ed50	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 9V, positive	splash10-004j-9000000000-aadc7f742501b493df8d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-004i-9000000000-00d2a96c874e0158a646	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 11V, positive	splash10-004i-9000000000-97e140c69588e46d7c90	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-004i-9000000000-9c9f2cbe42dd4f181327	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 13V, positive	splash10-004i-9000000000-dc2e28378ca42df5a67d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-004i-9000000000-107fbd2f4f6116fc025a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 15V, positive	splash10-004i-9000000000-8566dc86c9429f7b9f69	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-004i-9000000000-bee539c9f80053a39810	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 17V, positive	splash10-004i-9000000000-09c0bb99771ad74fc6f1	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-1b4796f40f88bb7e46d3	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-c6a64728ed2079ff2055	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-c69360fc9c207fe9272c	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-54a372ad2537ce986dfc	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-e7e9a7d67d5a8dd44695	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-e0113f3b2a9f00039047	2016-08-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 29565828	details

External Links

HMDB ID

HMDB0240280

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB098394

KNApSAcK ID

Not Available

Chemspider ID

6155

KEGG Compound ID

C11145

BioCyc ID

CPD-3746

BiGG ID

Not Available

Wikipedia Link

Methanesulfonic_acid

METLIN ID

Not Available

PubChem Compound

6395

PDB ID

Not Available

ChEBI ID

27376

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]

Showing metabocard for Methanesulfonic acid (BMDB0062567)

Structure for BMDB0062567 (Methanesulfonic acid)