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Showing metabocard for Methyl 2-propenyl pentasulfide (HMDB0036351)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:29:07 UTC
Update Date2022-03-07 02:54:53 UTC
HMDB IDHMDB0036351
Secondary Accession Numbers
  • HMDB36351
Metabolite Identification
Common NameMethyl 2-propenyl pentasulfide
DescriptionMethyl 2-propenyl pentasulfide belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Methyl 2-propenyl pentasulfide has been detected, but not quantified in, several different foods, such as red onion, welsh onions (Allium fistulosum), garden onion (var.), green onion, and garden onions (Allium cepa). This could make methyl 2-propenyl pentasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 2-propenyl pentasulfide.
Structure
Data?1563862862
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036351 (Methyl 2-propenyl pentasulfide)


  Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
    6.3789    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    3.2704    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for HMDB0036351 (Methyl 2-propenyl pentasulfide)

HMDB0036351
     RDKit          3D
Methyl 2-propenyl pentasulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
    4.4402    0.0612   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.0684   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    0.5234   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    1.3476    0.5018 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    2.2428    0.8208 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.8092    1.7592 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.3127    0.2922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    0.6100   -0.2180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    0.0337    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.6077    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -0.3491   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -0.6225   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.2485   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    1.3227   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -0.0008    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    0.8397    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631   -0.9296    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0036351 (Methyl 2-propenyl pentasulfide)


  Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
    6.3789    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    3.2704    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036351

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S5/c1-3-4-6-8-9-7-5-2/h3H,1,4H2,2H3

> <INCHI_KEY>
BFVOYECMMKLFQJ-UHFFFAOYSA-N

> <FORMULA>
C4H8S5

> <MOLECULAR_WEIGHT>
216.431

> <EXACT_MASS>
215.922953706

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.60944901958262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-5-(prop-2-en-1-yl)pentasulfane

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
3.838876885333333

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
53.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-5-(prop-2-en-1-yl)pentasulfane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036351 (Methyl 2-propenyl pentasulfide)

HMDB0036351
     RDKit          3D
Methyl 2-propenyl pentasulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
    4.4402    0.0612   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.0684   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    0.5234   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    1.3476    0.5018 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    2.2428    0.8208 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.8092    1.7592 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.3127    0.2922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    0.6100   -0.2180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    0.0337    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.6077    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -0.3491   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -0.6225   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.2485   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    1.3227   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -0.0008    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    0.8397    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631   -0.9296    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0036351 (Methyl 2-propenyl pentasulfide)

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  S   UNK     0      11.907   5.335   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      13.241   6.105   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      14.575   5.335   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      15.908   6.105   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      17.242   5.335   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0036351 (Methyl 2-propenyl pentasulfide)

COMPND    HMDB0036351
HETATM    1  C1  UNL     1       4.440   0.061  -0.206  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.561  -0.068  -1.193  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.199   0.523  -1.086  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.059   1.348   0.502  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.191   2.243   0.821  1.00  0.00           S  
HETATM    6  S3  UNL     1      -1.100   0.809   1.759  1.00  0.00           S  
HETATM    7  S4  UNL     1      -2.151  -0.313   0.292  1.00  0.00           S  
HETATM    8  S5  UNL     1      -3.994   0.610  -0.218  1.00  0.00           S  
HETATM    9  C4  UNL     1      -5.345   0.034   0.843  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.165   0.608   0.698  1.00  0.00           H  
HETATM   11  H2  UNL     1       5.421  -0.349  -0.250  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.869  -0.622  -2.085  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.420  -0.249  -1.245  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.149   1.323  -1.882  1.00  0.00           H  
HETATM   15  H6  UNL     1      -4.991  -0.001   1.898  1.00  0.00           H  
HETATM   16  H7  UNL     1      -6.130   0.840   0.822  1.00  0.00           H  
HETATM   17  H8  UNL     1      -5.763  -0.930   0.529  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8
CONECT    8    9
CONECT    9   15   16   17
END
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SMILES for HMDB0036351 (Methyl 2-propenyl pentasulfide)

CSSSSSCC=C
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INCHI for HMDB0036351 (Methyl 2-propenyl pentasulfide)

InChI=1S/C4H8S5/c1-3-4-6-8-9-7-5-2/h3H,1,4H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 2-propenyl pentasulphideGenerator
Allyl methyl pentasulfideHMDB
Methyl 2-propenyl tetrasulfideHMDB
1-Methyl-5-(prop-2-en-1-yl)pentasulphaneGenerator
Chemical FormulaC4H8S5
Average Molecular Weight216.431
Monoisotopic Molecular Weight215.922953706
IUPAC Name1-methyl-5-(prop-2-en-1-yl)pentasulfane
Traditional Name1-methyl-5-(prop-2-en-1-yl)pentasulfane
CAS Registry Number118023-99-7
SMILES
CSSSSSCC=C
InChI Identifier
InChI=1S/C4H8S5/c1-3-4-6-8-9-7-5-2/h3H,1,4H2,2H3
InChI KeyBFVOYECMMKLFQJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP1.95ALOGPS
logP3.84ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.55 m³·mol⁻¹ChemAxon
Polarizability20.61 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]+144.72331661259
DarkChem[M-H]-141.82131661259
DeepCCS[M+H]+135.82330932474
DeepCCS[M-H]-133.83230932474
DeepCCS[M-2H]-169.23730932474
DeepCCS[M+Na]+143.72130932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+136.432859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-137.532859911
AllCCS[M+Na-2H]-140.032859911
AllCCS[M+HCOO]-142.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2-propenyl pentasulfideCSSSSSCC=C2354.1Standard polar33892256
Methyl 2-propenyl pentasulfideCSSSSSCC=C1526.2Standard non polar33892256
Methyl 2-propenyl pentasulfideCSSSSSCC=C1537.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-propenyl pentasulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-86d39521cc74843f7aa62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-propenyl pentasulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-propenyl pentasulfide 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 2-propenyl pentasulfide 10V, Negative-QTOFsplash10-03di-8970000000-7164ec78f0c16ebc0fad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 20V, Negative-QTOFsplash10-00ke-9710000000-a5c6b1c4eb892c6d600e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 40V, Negative-QTOFsplash10-016s-5900000000-3df83ad1dd4a6c9212df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 10V, Negative-QTOFsplash10-0002-9100000000-a56579bb5eb70448c3bf2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 20V, Negative-QTOFsplash10-0002-9000000000-516cc159bb296be67d782021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 40V, Negative-QTOFsplash10-0002-9000000000-e5f36531c0d3af299de12021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 10V, Positive-QTOFsplash10-014i-5390000000-42585532ed5dfb29f0a02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 20V, Positive-QTOFsplash10-0103-9720000000-9fad5313760020e2577f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 40V, Positive-QTOFsplash10-0007-9100000000-98ec82646683c036022a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 10V, Positive-QTOFsplash10-0h99-5900000000-e6a26a208064bd5a61f32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 20V, Positive-QTOFsplash10-00dl-9100000000-ed80286a6bba60fba6692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl pentasulfide 40V, Positive-QTOFsplash10-01vo-9000000000-e0d97d0de20eb6f823912021-09-25Wishart 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 IDFDB015225
KNApSAcK IDNot Available
Chemspider ID460802
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528713
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.. .