Showing Compound Card for Mesylate (CDB005075)

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Record Information
Version1.0
Created at2020-04-17 19:06:49 UTC
Updated at2020-11-18 16:39:17 UTC
CannabisDB IDCDB005075
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMesylate
DescriptionMesylate, 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 is an extremely strong acidic compound (based on its pKa). An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. Mesylate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MethansulfonsaeureChEBI
Methylsulfonic acidChEBI
MethanesulfonateKegg
MethansulphonsaeureGenerator
MethylsulfonateGenerator
MethylsulphonateGenerator
Methylsulphonic acidGenerator
Methanesulfonic acidGenerator
MethanesulphonateGenerator
Methanesulphonic acidGenerator
Mesylic acidGenerator
Chemical FormulaCH4O3S
Average Molecular Weight96.11
Monoisotopic Molecular Weight95.9881
IUPAC Namemethanesulfonic acid
Traditional Namemethanesulfonic acid
CAS Registry Number75-75-2
SMILES
CS(O)(=O)=O
InChI Identifier
InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
InChI KeyAFVFQIVMOAPDHO-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Methanesulfonate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2ALOGPS
logP-0.96ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.53 m³·mol⁻¹ChemAxon
Polarizability7.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMesylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMesylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMesylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 10V, negativesplash10-0002-9000000000-b0b5dd86e6d1a6de21712020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 20V, negativesplash10-000t-9000000000-2ee38f4f23a3f78e4e2a2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 30V, negativesplash10-001i-9000000000-f81ecc13632c4bbf047b2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 40V, negativesplash10-001i-9000000000-884a19f5db4e591e2bd52020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 50V, negativesplash10-001i-9000000000-a901585f4831b96565d22020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 4V, positivesplash10-0002-9000000000-b7d4723b89df8c48ecec2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 5V, positivesplash10-0002-9000000000-934bf853dc7107657ace2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 6V, positivesplash10-0002-9000000000-dafaeba25475627e3a3e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 7V, positivesplash10-002b-9000000000-ac2c0369a2e8961208e22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 8V, positivesplash10-002b-9000000000-7486b361587e7f53ed502020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 9V, positivesplash10-004j-9000000000-aadc7f742501b493df8d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-004i-9000000000-00d2a96c874e0158a6462020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 11V, positivesplash10-004i-9000000000-97e140c69588e46d7c902020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-004i-9000000000-9c9f2cbe42dd4f1813272020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 13V, positivesplash10-004i-9000000000-dc2e28378ca42df5a67d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-004i-9000000000-107fbd2f4f6116fc025a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 15V, positivesplash10-004i-9000000000-8566dc86c9429f7b9f692020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-004i-9000000000-bee539c9f80053a398102020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 17V, positivesplash10-004i-9000000000-09c0bb99771ad74fc6f12020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-1b4796f40f88bb7e46d32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-c6a64728ed2079ff20552016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-c69360fc9c207fe9272c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-54a372ad2537ce986dfc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-e7e9a7d67d5a8dd446952016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-e0113f3b2a9f000390472016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0240280
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098394
KNApSAcK IDNot Available
Chemspider ID6155
KEGG Compound IDC11145
BioCyc IDCPD-3746
BiGG IDNot Available
Wikipedia LinkMethanesulfonic_acid
METLIN IDNot Available
PubChem Compound6395
PDB IDNot Available
ChEBI ID27376
References
General ReferencesNot Available