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Showing metabocard for 1-Propenyl propyl sulfide (HMDB0040244)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:48 UTC
Update Date2023-02-21 17:28:01 UTC
HMDB IDHMDB0040244
Secondary Accession Numbers
  • HMDB40244
Metabolite Identification
Common Name1-Propenyl propyl sulfide
Description1-Propenyl propyl sulfide belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. 1-Propenyl propyl sulfide has been detected, but not quantified in, several different foods, such as green onion, red onion, onion-family vegetables, garden onion (var.), and garden onions (Allium cepa). This could make 1-propenyl propyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Propenyl propyl sulfide.
Structure
Data?1677000481
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040244 (1-Propenyl propyl sulfide)


  Mrv0541 02241218142D          

  7  6  0  0  0  0            999 V2000
   -0.7151   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040244 (1-Propenyl propyl sulfide)

HMDB0040244
     RDKit          3D
1-Propenyl propyl sulfide
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.4196    0.4279    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.3801    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.0781   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.0616   -0.4961 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.6473   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.7807   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.1136    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    1.4484    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    0.2872    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -0.2996    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -0.2007    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    1.6433   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -1.1371   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.1770    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -1.8501   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -0.3258   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -0.5084    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    0.9804   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.2668    1.1516 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
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0040244 (1-Propenyl propyl sulfide)


  Mrv0541 02241218142D          

  7  6  0  0  0  0            999 V2000
   -0.7151   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040244

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCS\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

> <INCHI_KEY>
RKVNNVDQIVWRNA-HWKANZROSA-N

> <FORMULA>
C6H12S

> <MOLECULAR_WEIGHT>
116.224

> <EXACT_MASS>
116.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.468685946481408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.502402425666667

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.8202

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040244 (1-Propenyl propyl sulfide)

HMDB0040244
     RDKit          3D
1-Propenyl propyl sulfide
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.4196    0.4279    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.3801    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.0781   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.0616   -0.4961 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.6473   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.7807   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.1136    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    1.4484    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    0.2872    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -0.2996    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -0.2007    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    1.6433   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -1.1371   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.1770    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -1.8501   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -0.3258   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -0.5084    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    0.9804   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.2668    1.1516 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
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0040244 (1-Propenyl propyl sulfide)

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      -1.335  -0.386   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.000   0.384   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.335  -0.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.002  -0.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.002  -0.381   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    1    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0040244 (1-Propenyl propyl sulfide)

COMPND    HMDB0040244
HETATM    1  C1  UNL     1       3.420   0.428   1.170  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.940   0.380   0.910  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.492   1.078  -0.131  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.278   1.062  -0.496  1.00  0.00           S  
HETATM    5  C4  UNL     1      -0.788  -0.647  -0.625  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.264  -0.781  -0.932  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.015  -0.114   0.207  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.641   1.448   1.557  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.976   0.287   0.213  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.732  -0.300   1.932  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.269  -0.201   1.547  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.187   1.643  -0.742  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.244  -1.137  -1.454  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.516  -1.177   0.305  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.550  -1.850  -1.000  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.491  -0.326  -1.914  1.00  0.00           H  
HETATM   17  H10 UNL     1      -4.039  -0.508   0.323  1.00  0.00           H  
HETATM   18  H11 UNL     1      -3.022   0.980  -0.008  1.00  0.00           H  
HETATM   19  H12 UNL     1      -2.450  -0.267   1.152  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   13   14
CONECT    6    7   15   16
CONECT    7   17   18   19
END
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SMILES for HMDB0040244 (1-Propenyl propyl sulfide)

CCCS\C=C\C
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INCHI for HMDB0040244 (1-Propenyl propyl sulfide)

InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Propenyl propyl sulphideGenerator
(1E)-1-(Propylsulfanyl)-1-propeneHMDB
1-(propylthio)-1-Propene, 9ciHMDB
4-Thia-2-hepteneHMDB
(1E)-1-(Propylsulphanyl)prop-1-eneGenerator
Chemical FormulaC6H12S
Average Molecular Weight116.224
Monoisotopic Molecular Weight116.065971074
IUPAC Name(1E)-1-(propylsulfanyl)prop-1-ene
Traditional Name(1E)-1-(propylsulfanyl)prop-1-ene
CAS Registry Number33922-70-2
SMILES
CCCS\C=C\C
InChI Identifier
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChI KeyRKVNNVDQIVWRNA-HWKANZROSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassThioenol ethers
Direct ParentThioenol ethers
Alternative Parents
Substituents
  • Thioenolether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point152.00 to 154.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility299.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.425 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.36ALOGPS
logP2.5ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.82 m³·mol⁻¹ChemAxon
Polarizability14.47 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
DarkChem[M+H]+125.56131661259
DarkChem[M-H]-120.39131661259
DeepCCS[M+H]+129.64430932474
DeepCCS[M-H]-127.69230932474
DeepCCS[M-2H]-163.39430932474
DeepCCS[M+Na]+137.9430932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+130.732859911
AllCCS[M+Na]+131.832859911
AllCCS[M-H]-135.932859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-144.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Propenyl propyl sulfideCCCS\C=C\C1109.3Standard polar33892256
1-Propenyl propyl sulfideCCCS\C=C\C847.3Standard non polar33892256
1-Propenyl propyl sulfideCCCS\C=C\C890.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propenyl propyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-4612e82254b50fe68b862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propenyl propyl sulfide 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 - 1-Propenyl propyl sulfide 10V, Positive-QTOFsplash10-014i-4900000000-b73db5999ae946afd7f22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 20V, Positive-QTOFsplash10-00r6-9200000000-56a836c16e79248fd94f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 40V, Positive-QTOFsplash10-0006-9000000000-38a73995c2d9a185a0e32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 10V, Negative-QTOFsplash10-014i-3900000000-76f61ebfc2cb7e96c69c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 20V, Negative-QTOFsplash10-00xr-9600000000-48470d772d144a0716b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 40V, Negative-QTOFsplash10-00e9-9000000000-64f460d9d0267dcd8afc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 10V, Positive-QTOFsplash10-00kr-9400000000-26ed5d5308366b3becf32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 20V, Positive-QTOFsplash10-00di-9000000000-f749ba70353f32845eb52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 40V, Positive-QTOFsplash10-00dl-9000000000-7d368bff94f9476e65932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 10V, Negative-QTOFsplash10-014i-0900000000-32451cb42d50036ae1152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 20V, Negative-QTOFsplash10-00di-9000000000-293530e7ec55cf598a7f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl sulfide 40V, Negative-QTOFsplash10-05gi-9000000000-a813925a0d839f8532fb2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019959
KNApSAcK IDNot Available
Chemspider ID4518538
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5366861
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1577001
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.. .