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Showing metabocard for Methyl methylthio selenide (HMDB0030879)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:34 UTC
Update Date2023-02-21 17:19:44 UTC
HMDB IDHMDB0030879
Secondary Accession Numbers
  • HMDB30879
Metabolite Identification
Common NameMethyl methylthio selenide
DescriptionMethyl methylthio selenide, also known as 2-thia-3-selenabutane, belongs to the class of organic compounds known as thioselenides. These are organic compounds containing a sulfur-selenium bond. This class is restricted to compounds where at least one of the sulfur or selenium atoms is linked to a carbon atom. Based on a literature review very few articles have been published on Methyl methylthio selenide.
Structure
Data?1676999984
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030879 (Methyl methylthio selenide)


  Mrv0541 05061305342D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    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
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0030879 (Methyl methylthio selenide)

HMDB0030879
     RDKit          3D
Methyl methylthio selenide
 10  9  0  0  0  0  0  0  0  0999 V2000
   -2.0327   -0.0242   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -0.7268    0.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    0.2965    1.4540 Se  0  0  0  0  0  2  0  0  0  0  0  0
    2.1167    0.0622    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    0.8651   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.2469   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.7929   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.5908    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    1.0675   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.4035   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0030879 (Methyl methylthio selenide)


  Mrv0541 05061305342D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    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
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030879

> <DATABASE_NAME>
hmdb

> <SMILES>
CS[Se]C

> <INCHI_IDENTIFIER>
InChI=1S/C2H6SSe/c1-3-4-2/h1-2H3

> <INCHI_KEY>
LAEOMBGBTHRVJT-UHFFFAOYSA-N

> <FORMULA>
C2H6SSe

> <MOLECULAR_WEIGHT>
141.09

> <EXACT_MASS>
141.93554271

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.59209923823558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(methylselanyl)sulfanyl]methane

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.814

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.4686

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(methylselanyl)sulfanyl]methane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0030879 (Methyl methylthio selenide)

HMDB0030879
     RDKit          3D
Methyl methylthio selenide
 10  9  0  0  0  0  0  0  0  0999 V2000
   -2.0327   -0.0242   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -0.7268    0.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    0.2965    1.4540 Se  0  0  0  0  0  2  0  0  0  0  0  0
    2.1167    0.0622    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    0.8651   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.2469   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.7929   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.5908    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    1.0675   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.4035   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0030879 (Methyl methylthio selenide)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    4 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0030879 (Methyl methylthio selenide)

COMPND    HMDB0030879
HETATM    1  C1  UNL     1      -2.033  -0.024  -0.434  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.158  -0.727   0.959  1.00  0.00           S  
HETATM    3 SE1  UNL     1       0.740   0.296   1.454  1.00  0.00          SE  
HETATM    4  C2  UNL     1       2.117   0.062   0.120  1.00  0.00           C  
HETATM    5  H1  UNL     1      -2.658   0.865  -0.168  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.387   0.247  -1.289  1.00  0.00           H  
HETATM    7  H3  UNL     1      -2.783  -0.793  -0.782  1.00  0.00           H  
HETATM    8  H4  UNL     1       2.937  -0.591   0.480  1.00  0.00           H  
HETATM    9  H5  UNL     1       2.528   1.068  -0.112  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.696  -0.403  -0.804  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3
CONECT    3    4
CONECT    4    8    9   10
END
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SMILES for HMDB0030879 (Methyl methylthio selenide)

CS[Se]C
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INCHI for HMDB0030879 (Methyl methylthio selenide)

InChI=1S/C2H6SSe/c1-3-4-2/h1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Thia-3-selenabutaneHMDB
Methyl methanesulfenoselenoate, 9ciHMDB
[(Methylselanyl)sulphanyl]methaneHMDB
Chemical FormulaC2H6SSe
Average Molecular Weight141.09
Monoisotopic Molecular Weight141.93554271
IUPAC Name[(methylselanyl)sulfanyl]methane
Traditional Name[(methylselanyl)sulfanyl]methane
CAS Registry Number41884-42-8
SMILES
CS[Se]C
InChI Identifier
InChI=1S/C2H6SSe/c1-3-4-2/h1-2H3
InChI KeyLAEOMBGBTHRVJT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioselenides. These are organic compounds containing a sulfur-selenium bond. This class is restricted to compounds where at least one of the sulfur or selenium atoms is linked to a carbon atom.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioselenides
Sub ClassNot Available
Direct ParentThioselenides
Alternative Parents
Substituents
  • Thioselenide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organoselenium compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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
Water Solubility14.3 g/LALOGPS
logP0.74ALOGPS
logP0.81ChemAxon
logS-1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.47 m³·mol⁻¹ChemAxon
Polarizability9.59 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]+125.20430932474
DeepCCS[M-H]-123.30830932474
DeepCCS[M-2H]-158.77730932474
DeepCCS[M+Na]+133.19830932474
AllCCS[M+H]+121.632859911
AllCCS[M+H-H2O]+117.932859911
AllCCS[M+NH4]+125.132859911
AllCCS[M+Na]+126.132859911
AllCCS[M-H]-180.232859911
AllCCS[M+Na-2H]-186.832859911
AllCCS[M+HCOO]-194.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl methylthio selenideCS[Se]C815.1Standard polar33892256
Methyl methylthio selenideCS[Se]C777.8Standard non polar33892256
Methyl methylthio selenideCS[Se]C822.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl methylthio selenide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9300000000-e540991b01f50f919f382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl methylthio selenide 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 - Methyl methylthio selenide 10V, Positive-QTOFsplash10-0006-0900000000-4030d31f1d9c2ee9dc472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 20V, Positive-QTOFsplash10-0006-2900000000-374833b15c324da8c4452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 40V, Positive-QTOFsplash10-0006-5900000000-01e57d20df7b9d7c0db72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 10V, Negative-QTOFsplash10-0006-9400000000-ee769e35aed7adca0f962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 20V, Negative-QTOFsplash10-0006-8900000000-70198e2e9e7f53188e192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 40V, Negative-QTOFsplash10-0007-9000000000-954424614e93e61588922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 10V, Positive-QTOFsplash10-0006-3900000000-a58bcd07831f3302ff372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 20V, Positive-QTOFsplash10-002g-3900000000-829c37176f4a0ceb86f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 40V, Positive-QTOFsplash10-004j-7900000000-ec377a5dcb923a9646ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 10V, Negative-QTOFsplash10-0005-9600000000-fe47304cf3815410758b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 20V, Negative-QTOFsplash10-0002-9200000000-675e6e60f391b7129a1f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methylthio selenide 40V, Negative-QTOFsplash10-0006-2900000000-10c8463bb0079da15c072021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB002840
KNApSAcK IDC00058108
Chemspider ID10426996
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12916333
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .