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Showing metabocard for Mesylate (HMDB0240280)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2018-06-07 00:54:23 UTC
Update Date2022-03-07 03:18:15 UTC
HMDB IDHMDB0240280
Secondary Accession NumbersNone
Metabolite 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 exists as a solid, soluble (in water), and an extremely strong acidic compound (based on its pKa). Mesylate is also a parent compound for other transformation products, including but not limited to, methanesulfonates, S-methyl methanethiosulfonate, and (Z)-11-methyl-N-(methylsulfonyl)dodec-2-enamide.
Structure
Data?1583337711
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240280 (Mesylate)


  Mrv1652309042000412D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
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3D MOL for HMDB0240280 (Mesylate)

HMDB0240280
     RDKit          3D
Mesylate
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0387    0.0023    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.4972   -0.0139 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1184   -1.0832    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.4866   -1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.8857   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    0.9620    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    0.2292   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -0.7298    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    1.7176   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  5  9  1  0
M  END
Download

3D SDF for HMDB0240280 (Mesylate)


  Mrv1652309042000412D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240280

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
CH4O3S

> <MOLECULAR_WEIGHT>
96.106

> <EXACT_MASS>
95.988114684

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.547724370831042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-0.9603735689999998

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6106496902490486

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
16.5315

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240280 (Mesylate)

HMDB0240280
     RDKit          3D
Mesylate
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0387    0.0023    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.4972   -0.0139 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1184   -1.0832    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.4866   -1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.8857   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    0.9620    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    0.2292   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -0.7298    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    1.7176   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0240280 (Mesylate)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0240280 (Mesylate)

COMPND    HMDB0240280
HETATM    1  C1  UNL     1      -1.039   0.002   0.086  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.660  -0.497  -0.014  1.00  0.00           S  
HETATM    3  O1  UNL     1       1.118  -1.083   1.301  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.855  -1.487  -1.133  1.00  0.00           O  
HETATM    5  O3  UNL     1       1.568   0.886  -0.334  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.109   0.962   0.655  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.406   0.229  -0.929  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.684  -0.730   0.575  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.035   1.718  -0.206  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    9
END
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SMILES for HMDB0240280 (Mesylate)

CS(O)(=O)=O
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INCHI for HMDB0240280 (Mesylate)

InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MethansulfonsaeureChEBI
Methylsulfonic acidChEBI
MethanesulfonateKegg
MethansulphonsaeureGenerator
MethylsulfonateGenerator
MethylsulphonateGenerator
Methylsulphonic acidGenerator
Methanesulfonic acidGenerator
MethanesulphonateGenerator
Methanesulphonic acidGenerator
Mesylic acidGenerator
Chemical FormulaCH4O3S
Average Molecular Weight96.106
Monoisotopic Molecular Weight95.988114684
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 AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+117.33131661259
DarkChem[M-H]-108.95331661259
DeepCCS[M+H]+127.30130932474
DeepCCS[M-H]-124.50330932474
DeepCCS[M-2H]-161.04830932474
DeepCCS[M+Na]+135.51630932474
AllCCS[M+H]+116.532859911
AllCCS[M+H-H2O]+112.232859911
AllCCS[M+NH4]+120.532859911
AllCCS[M+Na]+121.732859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-144.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MesylateCS(O)(=O)=O1926.6Standard polar33892256
MesylateCS(O)(=O)=O700.8Standard non polar33892256
MesylateCS(O)(=O)=O946.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mesylate,1TMS,isomer #1C[Si](C)(C)OS(C)(=O)=O1020.8Semi standard non polar33892256
Mesylate,1TMS,isomer #1C[Si](C)(C)OS(C)(=O)=O892.5Standard non polar33892256
Mesylate,1TMS,isomer #1C[Si](C)(C)OS(C)(=O)=O1397.6Standard polar33892256
Mesylate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(C)(=O)=O1274.6Semi standard non polar33892256
Mesylate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(C)(=O)=O1207.6Standard non polar33892256
Mesylate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(C)(=O)=O1521.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mesylate GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mesylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mesylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate LC-ESI-QQ 10V, negative-QTOFsplash10-0002-9000000000-b0b5dd86e6d1a6de21712020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate LC-ESI-QQ 20V, negative-QTOFsplash10-000t-9000000000-2ee38f4f23a3f78e4e2a2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate LC-ESI-QQ 30V, negative-QTOFsplash10-001i-9000000000-f81ecc13632c4bbf047b2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate LC-ESI-QQ 40V, negative-QTOFsplash10-001i-9000000000-884a19f5db4e591e2bd52020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate LC-ESI-QQ 50V, negative-QTOFsplash10-001i-9000000000-a901585f4831b96565d22020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 4V, positive-QTOFsplash10-0002-9000000000-b7d4723b89df8c48ecec2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 5V, positive-QTOFsplash10-0002-9000000000-934bf853dc7107657ace2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 6V, positive-QTOFsplash10-0002-9000000000-dafaeba25475627e3a3e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 7V, positive-QTOFsplash10-002b-9000000000-ac2c0369a2e8961208e22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 8V, positive-QTOFsplash10-002b-9000000000-7486b361587e7f53ed502020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 9V, positive-QTOFsplash10-004j-9000000000-aadc7f742501b493df8d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 10V, positive-QTOFsplash10-004i-9000000000-00d2a96c874e0158a6462020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 11V, positive-QTOFsplash10-004i-9000000000-97e140c69588e46d7c902020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 12V, positive-QTOFsplash10-004i-9000000000-9c9f2cbe42dd4f1813272020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 13V, positive-QTOFsplash10-004i-9000000000-dc2e28378ca42df5a67d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 14V, positive-QTOFsplash10-004i-9000000000-107fbd2f4f6116fc025a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 15V, positive-QTOFsplash10-004i-9000000000-8566dc86c9429f7b9f692020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 16V, positive-QTOFsplash10-004i-9000000000-bee539c9f80053a398102020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mesylate QqQ 17V, positive-QTOFsplash10-004i-9000000000-09c0bb99771ad74fc6f12020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesylate 10V, Positive-QTOFsplash10-0002-9000000000-1b4796f40f88bb7e46d32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesylate 20V, Positive-QTOFsplash10-0002-9000000000-c6a64728ed2079ff20552016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesylate 40V, Positive-QTOFsplash10-0002-9000000000-c69360fc9c207fe9272c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesylate 10V, Negative-QTOFsplash10-0006-9000000000-54a372ad2537ce986dfc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesylate 20V, Negative-QTOFsplash10-0006-9000000000-e7e9a7d67d5a8dd446952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesylate 40V, Negative-QTOFsplash10-004i-9000000000-e0113f3b2a9f000390472016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1257511
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available