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Showing metabocard for Methanethiosulfonate (HMDB0254521)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:52:41 UTC
Update Date2021-09-26 23:08:34 UTC
HMDB IDHMDB0254521
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethanethiosulfonate
Description1-hydroxy-1-methyl-1λ⁶-disulfen-1-one belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. 1-hydroxy-1-methyl-1λ⁶-disulfen-1-one is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methanethiosulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methanethiosulfonate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254521 (Methanethiosulfonate)


  Mrv1533004171501322D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0254521 (Methanethiosulfonate)

HMDB0254521
     RDKit          3D
Methanethiosulfonate
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1199   -0.3906    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    0.6434   -0.0266 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4050    1.6068    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    1.4775   -1.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -0.4628   -0.5396 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -1.3975   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -0.4747    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.0784   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -1.0806    0.4893 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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3D SDF for HMDB0254521 (Methanethiosulfonate)


  Mrv1533004171501322D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254521

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(S)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4O2S2/c1-5(2,3)4/h1H3,(H,2,3,4)

> <INCHI_KEY>
FHBSGPWHCCIQPG-UHFFFAOYSA-N

> <FORMULA>
CH4O2S2

> <MOLECULAR_WEIGHT>
112.16

> <EXACT_MASS>
111.965271717

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.361334806453854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(sulfanylsulfonyl)methane

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.21479254933333325

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
20.5227

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(sulfanylsulfonyl)methane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254521 (Methanethiosulfonate)

HMDB0254521
     RDKit          3D
Methanethiosulfonate
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1199   -0.3906    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    0.6434   -0.0266 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4050    1.6068    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    1.4775   -1.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -0.4628   -0.5396 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -1.3975   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -0.4747    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.0784   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -1.0806    0.4893 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 HMDB0254521 (Methanethiosulfonate)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -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    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0254521 (Methanethiosulfonate)

COMPND    HMDB0254521
HETATM    1  C1  UNL     1      -1.120  -0.391   0.044  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.299   0.643  -0.027  1.00  0.00           S  
HETATM    3  O1  UNL     1       0.405   1.607   1.095  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.238   1.478  -1.267  1.00  0.00           O  
HETATM    5  S2  UNL     1       1.952  -0.463  -0.540  1.00  0.00           S  
HETATM    6  H1  UNL     1      -0.901  -1.397  -0.349  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.445  -0.475   1.093  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.949   0.078  -0.539  1.00  0.00           H  
HETATM    9  H4  UNL     1       2.521  -1.081   0.489  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 HMDB0254521 (Methanethiosulfonate)

CS(S)(=O)=O
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INCHI for HMDB0254521 (Methanethiosulfonate)

InChI=1S/CH4O2S2/c1-5(2,3)4/h1H3,(H,2,3,4)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-1-methyl-1-disulphen-1-oneGenerator
1-Hydroxy-1-methyl-1λ⁶-disulphen-1-oneGenerator
Chemical FormulaCH4O2S2
Average Molecular Weight112.16
Monoisotopic Molecular Weight111.965271717
IUPAC Name(sulfanylsulfonyl)methane
Traditional Name(sulfanylsulfonyl)methane
CAS Registry NumberNot Available
SMILES
CS(S)(=O)=O
InChI Identifier
InChI=1S/CH4O2S2/c1-5(2,3)4/h1H3,(H,2,3,4)
InChI KeyFHBSGPWHCCIQPG-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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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-0.26ALOGPS
logP-0.21ChemAxon
logS-0.92ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.52 m³·mol⁻¹ChemAxon
Polarizability9.36 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]+130.43230932474
DeepCCS[M-H]-127.63430932474
DeepCCS[M-2H]-164.12430932474
DeepCCS[M+Na]+138.57130932474
AllCCS[M+H]+125.332859911
AllCCS[M+H-H2O]+121.332859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.132859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-147.632859911
AllCCS[M+HCOO]-153.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethanethiosulfonateCS(S)(=O)=O1588.8Standard polar33892256
MethanethiosulfonateCS(S)(=O)=O951.4Standard non polar33892256
MethanethiosulfonateCS(S)(=O)=O1059.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methanethiosulfonate,1TMS,isomer #1C[Si](C)(C)SS(C)(=O)=O1164.3Semi standard non polar33892256
Methanethiosulfonate,1TMS,isomer #1C[Si](C)(C)SS(C)(=O)=O1018.6Standard non polar33892256
Methanethiosulfonate,1TMS,isomer #1C[Si](C)(C)SS(C)(=O)=O1548.8Standard polar33892256
Methanethiosulfonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SS(C)(=O)=O1426.5Semi standard non polar33892256
Methanethiosulfonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SS(C)(=O)=O1301.8Standard non polar33892256
Methanethiosulfonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SS(C)(=O)=O1670.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methanethiosulfonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-6900000000-5a3760bc301b5a8126a32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methanethiosulfonate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanethiosulfonate 10V, Positive-QTOFsplash10-03di-1900000000-bd08223e234b21f2a9892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanethiosulfonate 20V, Positive-QTOFsplash10-03di-2900000000-1c868094f1633d79787a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanethiosulfonate 40V, Positive-QTOFsplash10-03fr-9000000000-110101d9b61d1f53795e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanethiosulfonate 10V, Negative-QTOFsplash10-004i-9000000000-4df4389521da0a64f0a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanethiosulfonate 20V, Negative-QTOFsplash10-004i-9000000000-4df4389521da0a64f0a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanethiosulfonate 40V, Negative-QTOFsplash10-01t9-9500000000-9350bb994536ad5187232021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74768
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]