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Showing metabocard for trans-1-Propenyl methyl thiosulfinate (HMDB0302217)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:03:53 UTC
Update Date2021-09-23 16:03:53 UTC
HMDB IDHMDB0302217
Secondary Accession NumbersNone
Metabolite Identification
Common Nametrans-1-Propenyl methyl thiosulfinate
DescriptionTrans-1-propenyl methyl 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). Trans-1-propenyl methyl thiosulfinate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-1-propenyl methyl thiosulfinate can be found in soft-necked garlic, which makes trans-1-propenyl methyl thiosulfinate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302217 (trans-1-Propenyl methyl thiosulfinate)


  Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
    0.9821    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.2223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    0.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.1406    0.0000 C   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
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0302217 (trans-1-Propenyl methyl thiosulfinate)

HMDB0302217
     RDKit          3D
trans-1-Propenyl methyl thiosulfinate
 15 14  0  0  0  0  0  0  0  0999 V2000
    3.0119   -0.2435    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.6391   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    0.1509   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    1.0971   -1.1317 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    0.9449   -0.2626 S   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1505   -0.6207   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    1.5047    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    0.2718    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -1.1586    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -0.4136   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    1.6703   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -0.8821   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -0.6158    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.9243   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.4201    0.0248 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  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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3D SDF for HMDB0302217 (trans-1-Propenyl methyl thiosulfinate)


  Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
    0.9821    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.2223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    0.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.1406    0.0000 C   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
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302217

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
FCQZRAVPZFRUNA-ONEGZZNKSA-N

> <FORMULA>
C4H8OS2

> <MOLECULAR_WEIGHT>
136.236

> <EXACT_MASS>
136.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.565372847256024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-(methanesulfinylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3072000000000004

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.686599608540178

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.0937

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-(methanesulfinylsulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302217 (trans-1-Propenyl methyl thiosulfinate)

HMDB0302217
     RDKit          3D
trans-1-Propenyl methyl thiosulfinate
 15 14  0  0  0  0  0  0  0  0999 V2000
    3.0119   -0.2435    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.6391   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    0.1509   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    1.0971   -1.1317 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    0.9449   -0.2626 S   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1505   -0.6207   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    1.5047    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    0.2718    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -1.1586    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -0.4136   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    1.6703   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -0.8821   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -0.6158    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.9243   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.4201    0.0248 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  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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PDB for HMDB0302217 (trans-1-Propenyl methyl 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       1.833   0.321   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.583  -0.415   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      -0.781   0.386   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      -2.185  -0.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.398   0.452   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.583  -1.955   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.763  -0.262   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    2                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0302217 (trans-1-Propenyl methyl thiosulfinate)

COMPND    HMDB0302217
HETATM    1  C1  UNL     1       3.012  -0.244   0.609  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.985   0.639  -0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.795   0.151  -0.356  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.489   1.097  -1.132  1.00  0.00           S  
HETATM    5  S2  UNL     1      -2.344   0.945  -0.263  1.00  0.00           S  
HETATM    6  C4  UNL     1      -3.151  -0.621  -0.423  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.485   1.505   1.118  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.454   0.272   1.466  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.517  -1.159   0.956  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.801  -0.414  -0.147  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.210   1.670  -0.273  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.593  -0.882  -0.123  1.00  0.00           H  
HETATM   13  H6  UNL     1      -4.063  -0.616   0.204  1.00  0.00           H  
HETATM   14  H7  UNL     1      -3.346  -0.924  -1.465  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.490  -1.420   0.025  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3   11
CONECT    3    4   12
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   13   14   15
END
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SMILES for HMDB0302217 (trans-1-Propenyl methyl thiosulfinate)

C\C=C\SS(C)=O
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INCHI for HMDB0302217 (trans-1-Propenyl methyl thiosulfinate)

InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1E)-1-(Methanesulphinylsulphanyl)prop-1-eneGenerator
trans-1-Propenyl methyl thiosulfinic acidGenerator
trans-1-Propenyl methyl thiosulphinateGenerator
trans-1-Propenyl methyl thiosulphinic acidGenerator
trans-1-Propenyl methyl thiosulfinic acidGenerator
trans-1-Propenyl methyl thiosulphinateGenerator
trans-1-Propenyl methyl thiosulphinic acidGenerator
Chemical FormulaC4H8OS2
Average Molecular Weight136.236
Monoisotopic Molecular Weight136.001656258
IUPAC Name(1E)-1-(methanesulfinylsulfanyl)prop-1-ene
Traditional Name(1E)-1-(methanesulfinylsulfanyl)prop-1-ene
CAS Registry NumberNot Available
SMILES
C\C=C\SS(C)=O
InChI Identifier
InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+
InChI KeyFCQZRAVPZFRUNA-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
logP0.74ALOGPS
logP1.31ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.09 m³·mol⁻¹ChemAxon
Polarizability13.57 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]+127.59232859911
AllCCS[M+H-H2O]+123.58632859911
AllCCS[M+Na]+132.39932859911
AllCCS[M+NH4]+131.32332859911
AllCCS[M-H]-138.67832859911
AllCCS[M+Na-2H]-142.56932859911
AllCCS[M+HCOO]-146.86432859911
DeepCCS[M+H]+131.9930932474
DeepCCS[M-H]-129.93930932474
DeepCCS[M-2H]-165.97730932474
DeepCCS[M+Na]+140.48230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 10V, Positive-QTOFsplash10-000i-6900000000-dfcef9a6b004815c58642016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 20V, Positive-QTOFsplash10-00fu-9100000000-9c857cc2e2bcd78a5d362016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 40V, Positive-QTOFsplash10-0006-9000000000-b8eac7dc4808a1d9f7112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 10V, Negative-QTOFsplash10-001i-3900000000-31f6768232f21f3e4e002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 20V, Negative-QTOFsplash10-03di-9100000000-9fdf642ae20f359705822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 40V, Negative-QTOFsplash10-0229-9000000000-c83f430beb4a3987f6592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 10V, Positive-QTOFsplash10-00di-9100000000-c9672a765b39071d53882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 20V, Positive-QTOFsplash10-00di-9000000000-a890ff5751a31a7fd1c32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 40V, Positive-QTOFsplash10-00du-9000000000-a76910952a97d6129dbb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 10V, Negative-QTOFsplash10-03k9-9000000000-ac1c7b8840c3aaf0fd332021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 20V, Negative-QTOFsplash10-00di-9000000000-dfb74ad2df42dc3d26822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-1-Propenyl methyl thiosulfinate 40V, Negative-QTOFsplash10-05fr-9000000000-4dda77f947191339482e2021-10-21Wishart 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 IDFDB003665
KNApSAcK IDNot Available
Chemspider ID8305505
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10129986
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