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Showing NP-Card for Trimethyl sulfonium (NP0092013)

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Record Information
Version2.0
Created at2022-05-11 18:54:45 UTC
Updated at2022-05-11 18:54:45 UTC
NP-MRD IDNP0092013
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrimethyl sulfonium
DescriptionTrimethyl sulfonium belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Trimethyl sulfonium is possibly neutral. Trimethyl sulfonium was first documented in 2002 (PMID: 11960200). Trimethylsulfonium, a compound present in the midgut gland of the sea hare Aplysia brasiliana, negatively modulates vagal response, indicating a probable ability to inhibit cholinergic responses.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0092013 (Trimethyl sulfonium)


  Mrv0541 02241203552D          

  4  3  0  0  0  0            999 V2000
   12.8892  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265  -15.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265  -13.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7141  -14.5133    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  1   4   1
M  END
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3D MOL for NP0092013 (Trimethyl sulfonium)

     RDKit          3D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1726   -1.2320    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.0485    0.8128 S   0  0  0  0  0  3  0  0  0  0  0  0
    0.4697    1.6024    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.3760    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -0.8211    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -2.0323    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -1.6676   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.6033   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    1.9653   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    2.3444    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -0.2448   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.4302    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    0.2401    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
M  CHG  1   2   1
M  END
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3D SDF for NP0092013 (Trimethyl sulfonium)


  Mrv0541 02241203552D          

  4  3  0  0  0  0            999 V2000
   12.8892  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265  -15.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265  -13.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7141  -14.5133    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
NP0092013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1

> <INCHI_KEY>
NRZWQKGABZFFKE-UHFFFAOYSA-N

> <FORMULA>
C3H9S

> <MOLECULAR_WEIGHT>
77.169

> <EXACT_MASS>
77.042495978

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.39795234586559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethylsulfanium

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
-0.07723070854261223

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
22.403100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylsulfonium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0092013 (Trimethyl sulfonium)

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PDB for NP0092013 (Trimethyl sulfonium)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      24.060 -27.091   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.369 -28.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.369 -25.758   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      25.600 -27.091   0.000  0.00  0.00           S+1
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0092013 (Trimethyl sulfonium)
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SMILES for NP0092013 (Trimethyl sulfonium)
C[S+](C)C
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INCHI for NP0092013 (Trimethyl sulfonium)
InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
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View in JSmol
Synonyms
ValueSource
Trimethyl sulphoniumGenerator
Trimethyl-sulfonium bromideHMDB
TrimethylsulfoniumHMDB
Trimethylsulfonium bromideHMDB
Trimethylsulfonium chlorideHMDB
Trimethylsulfonium hydroxideHMDB
Trimethylsulphonium chlorideHMDB
Trimethylsulfonium nitrateHMDB
Trimethylsulfonium iodideHMDB
TrimethylsulphoniumGenerator
Chemical FormulaC3H9S
Average Mass77.1690 Da
Monoisotopic Mass77.04250 Da
IUPAC Nametrimethylsulfanium
Traditional Nametrimethylsulfonium
CAS Registry NumberNot Available
SMILES
C[S+](C)C
InChI Identifier
InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
InChI KeyNRZWQKGABZFFKE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassNot Available
Sub ClassNot Available
Direct ParentOrganosulfur compounds  
Alternative Parents
Substituents
  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organic cation
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1.82ALOGPS
logP-0.077ChemAxon
logS-1.7ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.4 m³·mol⁻¹ChemAxon
Polarizability9.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012295  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028920  
KNApSAcK IDNot Available
Chemspider ID1115  
KEGG Compound IDC01008  
BioCyc IDTRIMETHYLSULFONIUM  
BiGG IDNot Available
Wikipedia LinkTrimethylsulfonium  
METLIN IDNot Available
PubChem Compound1147  
PDB IDNot Available
ChEBI ID17434  
Good Scents IDNot Available
References
General References
  1. Kerchove CM, Markus RP, Freitas JC, Costa-Lotufo LV: Evaluation of the cholinomimetic actions of trimethylsulfonium, a compound present in the midgut gland of the sea hare Aplysia brasiliana (Gastropoda, Opisthobranchia). Braz J Med Biol Res. 2002 Apr;35(4):485-91. doi: 10.1590/s0100-879x2002000400013. [PubMed:11960200  ]