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Showing metabocard for Methyl-trans-1-propenyl thiosulfinate (HMDB0302198)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:26:46 UTC
Update Date2021-09-23 15:26:47 UTC
HMDB IDHMDB0302198
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl-trans-1-propenyl thiosulfinate
DescriptionMethyl-1-propenyl thiosulfinate is a member of the class of compounds known as thiosulfinic acid esters. Thiosulfinic acid esters are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). Methyl-1-propenyl thiosulfinate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl-1-propenyl thiosulfinate can be found in soft-necked garlic, which makes methyl-1-propenyl thiosulfinate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302198 (Methyl-trans-1-propenyl thiosulfinate)


  Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
   -0.8989    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    3.2116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.7991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
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3D MOL for HMDB0302198 (Methyl-trans-1-propenyl thiosulfinate)

HMDB0302198
     RDKit          3D
Methyl-trans-1-propenyl thiosulfinate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.8144    0.5174    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    0.1893   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.9100    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.3259   -0.1305 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.1848   -2.7653   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.4395    1.3569 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.7562    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    1.2109   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.4211    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.8763    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.8895   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -1.5610    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.5926    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.1869    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    0.2037   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0302198 (Methyl-trans-1-propenyl thiosulfinate)


  Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
   -0.8989    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    3.2116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.7991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302198

> <DATABASE_NAME>
hmdb

> <SMILES>
CSS(=O)\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
LXYFYPXBSIMFKX-ONEGZZNKSA-N

> <FORMULA>
C4H8OS2

> <MOLECULAR_WEIGHT>
136.236

> <EXACT_MASS>
136.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.796401533074288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.6616000000000002

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.556943318738613

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.9281

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302198 (Methyl-trans-1-propenyl thiosulfinate)

HMDB0302198
     RDKit          3D
Methyl-trans-1-propenyl thiosulfinate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.8144    0.5174    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    0.1893   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.9100    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.3259   -0.1305 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.1848   -2.7653   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.4395    1.3569 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.7562    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    1.2109   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.4211    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.8763    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.8895   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -1.5610    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.5926    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.1869    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    0.2037   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0302198 (Methyl-trans-1-propenyl thiosulfinate)

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      -1.678   5.225   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.344   5.995   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       0.990   5.225   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       2.323   5.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.657   5.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.991   5.995   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.990   3.685   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0302198 (Methyl-trans-1-propenyl thiosulfinate)

COMPND    HMDB0302198
HETATM    1  C1  UNL     1      -2.814   0.517   0.161  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.392   0.189  -0.195  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.805  -0.910   0.254  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.830  -1.326  -0.131  1.00  0.00           S  
HETATM    5  O1  UNL     1       1.185  -2.765  -0.179  1.00  0.00           O  
HETATM    6  S2  UNL     1       2.086  -0.440   1.357  1.00  0.00           S  
HETATM    7  C4  UNL     1       3.011   0.756   0.402  1.00  0.00           C  
HETATM    8  H1  UNL     1      -3.266   1.211  -0.546  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.444  -0.421   0.124  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.890   0.876   1.198  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.876   0.890  -0.829  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.391  -1.561   0.885  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.408   1.593   0.023  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.825   1.187   1.019  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.532   0.204  -0.425  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3   11
CONECT    3    4   12
CONECT    4    5    5    6
CONECT    6    7
CONECT    7   13   14   15
END
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SMILES for HMDB0302198 (Methyl-trans-1-propenyl thiosulfinate)

CSS(=O)\C=C\C
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INCHI for HMDB0302198 (Methyl-trans-1-propenyl thiosulfinate)

InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(1E)-prop-1-ene-1-sulphinyl]sulphanyl}methaneGenerator
Methyl-1-propenyl thiosulfinic acidGenerator
Methyl-1-propenyl thiosulphinateGenerator
Methyl-1-propenyl thiosulphinic acidGenerator
Methyl-trans-1-propenyl thiosulfinic acidGenerator
Methyl-trans-1-propenyl thiosulphinateGenerator
Methyl-trans-1-propenyl thiosulphinic acidGenerator
Chemical FormulaC4H8OS2
Average Molecular Weight136.236
Monoisotopic Molecular Weight136.001656258
IUPAC Name{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane
Traditional Name{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane
CAS Registry NumberNot Available
SMILES
CSS(=O)\C=C\C
InChI Identifier
InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+
InChI KeyLXYFYPXBSIMFKX-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiosulfinic acid esters
Sub ClassNot Available
Direct ParentThiosulfinic acid esters
Alternative Parents
Substituents
  • Thiosulfinic acid ester
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP0.66ALOGPS
logP1.66ChemAxon
logS-0.85ALOGPS
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.93 m³·mol⁻¹ChemAxon
Polarizability13.8 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
AllCCS[M+H]+128.30932859911
AllCCS[M+H-H2O]+124.30232859911
AllCCS[M+Na]+133.11832859911
AllCCS[M+NH4]+132.04232859911
AllCCS[M-H]-138.67832859911
AllCCS[M+Na-2H]-142.56932859911
AllCCS[M+HCOO]-146.86432859911
DeepCCS[M+H]+125.35430932474
DeepCCS[M-H]-122.94430932474
DeepCCS[M-2H]-159.29330932474
DeepCCS[M+Na]+133.73730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 10V, Positive-QTOFsplash10-000i-3900000000-8e7474df99acb924384f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 20V, Positive-QTOFsplash10-0005-9100000000-b19d0ba26a7eede87dd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 40V, Positive-QTOFsplash10-0006-9000000000-6345b0eb5f5a34db93332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 10V, Negative-QTOFsplash10-001l-7900000000-4c96922885391c422ea92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 20V, Negative-QTOFsplash10-000g-9000000000-7fbb96e8208f38d52e802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 40V, Negative-QTOFsplash10-000b-9000000000-9000780b9dd39c1110482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 10V, Positive-QTOFsplash10-000i-9000000000-5086939e01ebc9d943d32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 20V, Positive-QTOFsplash10-03dv-9000000000-d3b3f66196eb9dc6b2702021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 40V, Positive-QTOFsplash10-0002-9000000000-d8d0bf537b5b818b7f1d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 10V, Negative-QTOFsplash10-0002-9000000000-af6e38582f3195c237802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-1-propenyl thiosulfinate 40V, Negative-QTOFsplash10-0002-9000000000-4e7548e0a0f988915c952021-10-21Wishart 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 IDFDB003651
KNApSAcK IDNot Available
Chemspider ID4477989
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319763
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 ReferencesNot Available