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Showing metabocard for Trimethyl sulfonium (HMDB0012295)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:22:30 UTC
Update Date2020-02-26 21:37:18 UTC
HMDB IDHMDB0012295
Secondary Accession Numbers
  • HMDB12295
Metabolite 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 has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make trimethyl sulfonium a potential biomarker for the consumption of these foods. Trimethyl sulfonium is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Trimethyl sulfonium.
Structure
Data?1582753038
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012295 (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 HMDB0012295 (Trimethyl sulfonium)

HMDB0012295
     RDKit          3D
Trimethyl sulfonium
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8082   -1.4470    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.0702   -0.4615 S   0  0  0  0  0  3  0  0  0  0  0  0
    1.7128    0.0563    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    1.3915   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -2.3955   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.4385    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -1.4316   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.8518   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    0.2666    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.8848    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.6272    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.2654   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    1.2088   -0.9185 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 HMDB0012295 (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>
HMDB0012295

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0012295 (Trimethyl sulfonium)

HMDB0012295
     RDKit          3D
Trimethyl sulfonium
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8082   -1.4470    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.0702   -0.4615 S   0  0  0  0  0  3  0  0  0  0  0  0
    1.7128    0.0563    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    1.3915   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -2.3955   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.4385    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -1.4316   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.8518   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    0.2666    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.8848    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.6272    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.2654   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    1.2088   -0.9185 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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PDB for HMDB0012295 (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 HMDB0012295 (Trimethyl sulfonium)

COMPND    HMDB0012295
HETATM    1  C1  UNL     1      -0.808  -1.447   0.062  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.127  -0.070  -0.462  1.00  0.00           S1+
HETATM    3  C2  UNL     1       1.713   0.056   0.243  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.831   1.392  -0.340  1.00  0.00           C  
HETATM    5  H1  UNL     1      -0.311  -2.395  -0.241  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.067  -1.438   1.147  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.779  -1.432  -0.476  1.00  0.00           H  
HETATM    8  H4  UNL     1       2.277   0.852  -0.275  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.728   0.267   1.333  1.00  0.00           H  
HETATM   10  H6  UNL     1       2.262  -0.885   0.077  1.00  0.00           H  
HETATM   11  H7  UNL     1      -1.169   1.627   0.693  1.00  0.00           H  
HETATM   12  H8  UNL     1      -0.357   2.265  -0.843  1.00  0.00           H  
HETATM   13  H9  UNL     1      -1.784   1.209  -0.919  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4
CONECT    3    8    9   10
CONECT    4   11   12   13
END
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SMILES for HMDB0012295 (Trimethyl sulfonium)

C[S+](C)C
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INCHI for HMDB0012295 (Trimethyl sulfonium)

InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Trimethyl sulphoniumGenerator
Trimethyl-sulfonium bromideHMDB
TrimethylsulfoniumHMDB
Trimethylsulfonium bromideHMDB
Trimethylsulfonium chlorideMeSH, HMDB
Trimethylsulfonium hydroxideMeSH, HMDB
Trimethylsulphonium chlorideMeSH, HMDB
Trimethylsulfonium nitrateMeSH, HMDB
Trimethylsulfonium iodideMeSH, HMDB
TrimethylsulphoniumGenerator
Chemical FormulaC3H9S
Average Molecular Weight77.169
Monoisotopic Molecular Weight77.042495978
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
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
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility2.03 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.5830932474
DeepCCS[M-H]-119.68530932474
DeepCCS[M-2H]-155.20230932474
DeepCCS[M+Na]+129.72230932474
AllCCS[M+H]+113.832859911
AllCCS[M+H-H2O]+109.832859911
AllCCS[M+NH4]+117.632859911
AllCCS[M+Na]+118.732859911
AllCCS[M-H]-156.432859911
AllCCS[M+Na-2H]-163.232859911
AllCCS[M+HCOO]-170.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trimethyl sulfoniumC[S+](C)C642.2Standard polar33892256
Trimethyl sulfoniumC[S+](C)C464.2Standard non polar33892256
Trimethyl sulfoniumC[S+](C)C467.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trimethyl sulfonium GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9000000000-26b9f8a372cffd1b89ce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimethyl sulfonium 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 - Trimethyl sulfonium LC-ESI-QQ , positive-QTOFsplash10-004i-9000000000-cd2a65760dfa79acdb872017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethyl sulfonium LC-ESI-QQ , positive-QTOFsplash10-01t9-9000000000-7b8411dba0db9cd43f7d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethyl sulfonium LC-ESI-QQ , positive-QTOFsplash10-03di-9000000000-f319061b5faa9403f7422017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethyl sulfonium LC-ESI-QQ , positive-QTOFsplash10-01ot-9000000000-4a7bf45ec1f8b43e298f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethyl sulfonium LC-ESI-QQ , positive-QTOFsplash10-0002-9000000000-4005313e4eb54519b52e2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethyl sulfonium 10V, Positive-QTOFsplash10-004i-9000000000-80d13c4f2bd6406b0be22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethyl sulfonium 20V, Positive-QTOFsplash10-004i-9000000000-20775b6ce32e90b897d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethyl sulfonium 40V, Positive-QTOFsplash10-03xr-9000000000-3c0885e1a2a621dd61252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethyl sulfonium 10V, Positive-QTOFsplash10-004i-9000000000-185e0b6e84124d11cd612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethyl sulfonium 20V, Positive-QTOFsplash10-03fr-9000000000-f937c9e66ae8f0f730bc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethyl sulfonium 40V, Positive-QTOFsplash10-03di-9000000000-6cae2ae7d531ca0236282021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB028920
KNApSAcK IDNot Available
Chemspider ID1115
KEGG Compound IDC01008
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrimethylsulfonium
METLIN IDNot Available
PubChem Compound1147
PDB IDNot Available
ChEBI ID17434
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Indolethylamine N-methyltransferase
General function:
Involved in methyltransferase activity
Specific function:
Functions as thioether S-methyltransferase and is active with a variety of thioethers and the corresponding selenium and tellurium compounds, including 3-methylthiopropionaldehyde, dimethyl selenide, dimethyl telluride, 2-methylthioethylamine, 2-methylthioethanol, methyl-n-propyl sulfide and diethyl sulfide. Plays an important role in the detoxification of selenium compounds (By similarity). Catalyzes the N-methylation of tryptamine and structurally related compounds.
Gene Name:
INMT
Uniprot ID:
O95050
Molecular weight:
28833.695
Reactions
S-Adenosylmethionine + Dimethylsulfide → S-Adenosylhomocysteine + Trimethyl sulfoniumdetails