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Showing metabocard for Di-1-propenyl sulfide (HMDB0040234)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:14 UTC
Update Date2023-02-21 17:28:00 UTC
HMDB IDHMDB0040234
Secondary Accession Numbers
  • HMDB40234
Metabolite Identification
Common NameDi-1-propenyl sulfide
DescriptionDi-1-propenyl 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. Di-1-propenyl sulfide is a brown and savory tasting compound. Di-1-propenyl sulfide has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), red onion, garden onion (var.), onion-family vegetables, and garden onions (Allium cepa). This could make di-1-propenyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-1-propenyl sulfide.
Structure
Data?1677000480
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040234 (Di-1-propenyl sulfide)


  Mrv0541 02241215562D          

  7  6  0  0  0  0            999 V2000
   -0.7152   -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
    0.7151   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -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  2  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
Download

3D MOL for HMDB0040234 (Di-1-propenyl sulfide)

HMDB0040234
     RDKit          3D
Di-1-propenyl sulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.6217    0.4464   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.5292   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -0.4346   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -0.3111   -1.3535 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.5166   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    0.4564    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.3238    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -0.4363   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    1.3735   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.2765    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    1.3654   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.2681   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -1.4613    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.3901   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.7196    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.9044    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.7717    2.3276 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  2  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
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0040234 (Di-1-propenyl sulfide)


  Mrv0541 02241215562D          

  7  6  0  0  0  0            999 V2000
   -0.7152   -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
    0.7151   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -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  2  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>
HMDB0040234

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\S\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+

> <INCHI_KEY>
RJDJXOBGMMKPMH-GGWOSOGESA-N

> <FORMULA>
C6H10S

> <MOLECULAR_WEIGHT>
114.209

> <EXACT_MASS>
114.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.40846177338741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.2301205790000003

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.1051

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040234 (Di-1-propenyl sulfide)

HMDB0040234
     RDKit          3D
Di-1-propenyl sulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.6217    0.4464   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.5292   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -0.4346   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -0.3111   -1.3535 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.5166   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    0.4564    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.3238    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -0.4363   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    1.3735   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.2765    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    1.3654   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.2681   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -1.4613    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.3901   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.7196    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.9044    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.7717    2.3276 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  2  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
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0040234 (Di-1-propenyl 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 HMDB0040234 (Di-1-propenyl sulfide)

COMPND    HMDB0040234
HETATM    1  C1  UNL     1      -3.622   0.446  -0.547  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.202   0.529  -1.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.338  -0.435  -0.746  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.318  -0.311  -1.354  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.529  -0.517  -0.041  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.368   0.456   0.300  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.376   0.324   1.373  1.00  0.00           C  
HETATM    8  H1  UNL     1      -4.059  -0.436  -1.031  1.00  0.00           H  
HETATM    9  H2  UNL     1      -4.136   1.373  -0.823  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.578   0.277   0.555  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.867   1.365  -1.669  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.680  -1.268  -0.131  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.607  -1.461   0.519  1.00  0.00           H  
HETATM   14  H7  UNL     1       2.278   1.390  -0.266  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.708  -0.720   1.527  1.00  0.00           H  
HETATM   16  H9  UNL     1       4.270   0.904   1.059  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.028   0.772   2.328  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    6   13
CONECT    6    7   14
CONECT    7   15   16   17
END
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SMILES for HMDB0040234 (Di-1-propenyl sulfide)

C\C=C\S\C=C\C
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INCHI for HMDB0040234 (Di-1-propenyl sulfide)

InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Di-1-propenyl sulphideGenerator
(1E)-1-[(1E)-1-Propenylsulfanyl]-1-propeneHMDB
1,1'-Thiobis-1-propene, 9ciHMDB
4-Thia-2,5-heptadieneHMDB
Di(1-propenyl) sulfideHMDB
(1E)-1-[(1E)-Prop-1-en-1-ylsulphanyl]prop-1-eneGenerator
Chemical FormulaC6H10S
Average Molecular Weight114.209
Monoisotopic Molecular Weight114.05032101
IUPAC Name(1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene
Traditional Name(1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene
CAS Registry Number33922-80-4
SMILES
C\C=C\S\C=C\C
InChI Identifier
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
InChI KeyRJDJXOBGMMKPMH-GGWOSOGESA-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point137.00 to 140.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility464.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.877 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.67 g/LALOGPS
logP3.58ALOGPS
logP2.23ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.11 m³·mol⁻¹ChemAxon
Polarizability13.41 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]+127.32331661259
DarkChem[M-H]-120.37931661259
DeepCCS[M+H]+124.40230932474
DeepCCS[M-H]-122.26330932474
DeepCCS[M-2H]-158.27530932474
DeepCCS[M+Na]+132.89830932474
AllCCS[M+H]+126.132859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+130.132859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-132.332859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Di-1-propenyl sulfideC\C=C\S\C=C\C1154.6Standard polar33892256
Di-1-propenyl sulfideC\C=C\S\C=C\C889.4Standard non polar33892256
Di-1-propenyl sulfideC\C=C\S\C=C\C888.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Di-1-propenyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-4b1397ec1914924b099d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-1-propenyl 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 - Di-1-propenyl sulfide 10V, Positive-QTOFsplash10-014i-4900000000-8eedb02da962c2db8dcf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 20V, Positive-QTOFsplash10-00r6-9200000000-b868684ef84a6dc142052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 40V, Positive-QTOFsplash10-0006-9000000000-748680e2f646185b28392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 10V, Negative-QTOFsplash10-03di-3900000000-10510c49663a5bfddc762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 20V, Negative-QTOFsplash10-0229-9600000000-6f99dd9dda1d8f7701fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 40V, Negative-QTOFsplash10-00e9-9000000000-c9b827e6eafde0ecff602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 10V, Negative-QTOFsplash10-0229-9600000000-227a814b7fbf801be7732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 20V, Negative-QTOFsplash10-00di-9000000000-51f2a7fa602040d6b73e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 40V, Negative-QTOFsplash10-05gi-9000000000-aea1a7e0d27cbd7432f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 10V, Positive-QTOFsplash10-01dl-9400000000-340c2c3b911ffb891f192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 20V, Positive-QTOFsplash10-00dr-9000000000-aeee55aa71e9ac200b232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-1-propenyl sulfide 40V, Positive-QTOFsplash10-00dl-9000000000-01921b33fec3b1f6a9092021-09-24Wishart 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 IDFDB019949
KNApSAcK IDC00058090
Chemspider ID4521275
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5370448
PDB IDNot Available
ChEBI ID173382
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1594661
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.. .