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Showing metabocard for (E,E)-Di-1-propenyl disulfide (HMDB0041390)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:04:20 UTC
Update Date2023-02-21 17:28:40 UTC
HMDB IDHMDB0041390
Secondary Accession Numbers
  • HMDB41390
Metabolite Identification
Common Name(E,E)-Di-1-propenyl disulfide
Description(E,E)-Di-1-propenyl disulfide belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl) (E,E)-Di-1-propenyl disulfide has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), red onion, onion-family vegetables, green onion, and welsh onions (Allium fistulosum). This could make (e,e)-di-1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E,E)-Di-1-propenyl disulfide.
Structure
Data?1677000520
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041390 ((E,E)-Di-1-propenyl disulfide)


  Mrv0541 02241208122D          

  8  7  0  0  0  0            999 V2000
   -1.7734   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041390 ((E,E)-Di-1-propenyl disulfide)

HMDB0041390
     RDKit          3D
(E,E)-Di-1-propenyl disulfide
 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.5569   -0.0360    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059    1.1907    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    1.1017   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -0.4151   -1.2778 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.4789   -1.7301 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -1.2693   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -0.9347   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    0.0970   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -0.0657    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.9422    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    0.0157   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.0956    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    1.9651   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -2.0181    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -1.4255    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -0.3729   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.7448   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    0.7478   -1.4280 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  2  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0041390 ((E,E)-Di-1-propenyl disulfide)


  Mrv0541 02241208122D          

  8  7  0  0  0  0            999 V2000
   -1.7734   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041390

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/SS\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3/b5-3-,6-4-

> <INCHI_KEY>
FHSDVOJKLYJNCQ-GLIMQPGKSA-N

> <FORMULA>
C6H10S2

> <MOLECULAR_WEIGHT>
146.274

> <EXACT_MASS>
146.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.873826803808791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.8245191226666666

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.8986

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041390 ((E,E)-Di-1-propenyl disulfide)

HMDB0041390
     RDKit          3D
(E,E)-Di-1-propenyl disulfide
 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.5569   -0.0360    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059    1.1907    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    1.1017   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -0.4151   -1.2778 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.4789   -1.7301 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -1.2693   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -0.9347   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    0.0970   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -0.0657    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.9422    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    0.0157   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.0956    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    1.9651   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -2.0181    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -1.4255    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -0.3729   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.7448   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    0.7478   -1.4280 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  2  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0041390 ((E,E)-Di-1-propenyl disulfide)

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      -3.310  -1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.310  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.924   0.384   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.692  -0.384   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.692   0.384   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.078  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.310   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.310   1.924   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0041390 ((E,E)-Di-1-propenyl disulfide)

COMPND    HMDB0041390
HETATM    1  C1  UNL     1      -3.557  -0.036   0.571  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.706   1.191   0.408  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.676   1.102  -0.412  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.325  -0.415  -1.278  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.745  -0.479  -1.730  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.583  -1.269  -0.372  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.825  -0.935  -0.073  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.589   0.097  -0.829  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.822  -0.066   1.668  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.996  -0.942   0.268  1.00  0.00           H  
HETATM   11  H3  UNL     1      -4.461   0.016  -0.060  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.960   2.096   0.959  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.051   1.965  -0.546  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.053  -2.018   0.191  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.333  -1.426   0.764  1.00  0.00           H  
HETATM   16  H8  UNL     1       4.401  -0.373  -1.436  1.00  0.00           H  
HETATM   17  H9  UNL     1       4.093   0.745  -0.083  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.933   0.748  -1.428  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8   16   17   18
END
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SMILES for HMDB0041390 ((E,E)-Di-1-propenyl disulfide)

C\C=C/SS\C=C/C
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INCHI for HMDB0041390 ((E,E)-Di-1-propenyl disulfide)

InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3/b5-3-,6-4-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e,e)-Di-1-propenyl disulphideGenerator
(1Z)-1-[(1Z)-Prop-1-en-1-yldisulphanyl]prop-1-eneHMDB
Chemical FormulaC6H10S2
Average Molecular Weight146.274
Monoisotopic Molecular Weight146.0223917
IUPAC Name(1Z)-1-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene
Traditional Name(1Z)-1-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene
CAS Registry Number23838-23-5
SMILES
C\C=C/SS\C=C/C
InChI Identifier
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3/b5-3-,6-4-
InChI KeyFHSDVOJKLYJNCQ-GLIMQPGKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • 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 Solubility96.86 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP3.75ALOGPS
logP2.82ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.9 m³·mol⁻¹ChemAxon
Polarizability15.87 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]+133.33231661259
DarkChem[M-H]-126.02331661259
DeepCCS[M+H]+130.62130932474
DeepCCS[M-H]-128.20730932474
DeepCCS[M-2H]-164.45430932474
DeepCCS[M+Na]+139.4930932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+127.232859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+135.932859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-138.832859911
AllCCS[M+HCOO]-142.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E,E)-Di-1-propenyl disulfideC\C=C/SS\C=C/C1499.7Standard polar33892256
(E,E)-Di-1-propenyl disulfideC\C=C/SS\C=C/C1106.8Standard non polar33892256
(E,E)-Di-1-propenyl disulfideC\C=C/SS\C=C/C1105.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E,E)-Di-1-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9100000000-905372c75690102c9c432017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E,E)-Di-1-propenyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E,E)-Di-1-propenyl disulfide 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 - (E,E)-Di-1-propenyl disulfide 10V, Positive-QTOFsplash10-0002-4900000000-a1fce6d16a5e81f38c282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 20V, Positive-QTOFsplash10-006y-9500000000-1baef69c84d56ea709ca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 40V, Positive-QTOFsplash10-0006-9000000000-670d6646df1ef7c876b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 10V, Negative-QTOFsplash10-0002-0900000000-687723f2a91535e5b23e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 20V, Negative-QTOFsplash10-00di-9100000000-5dfb1ef65cf47c625f7e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 40V, Negative-QTOFsplash10-0uk9-9500000000-80222696ffde23cb02e52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 10V, Negative-QTOFsplash10-0hba-9600000000-513173821b6eddc105512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 20V, Negative-QTOFsplash10-00di-9000000000-66bc7479cabb07bb119e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 40V, Negative-QTOFsplash10-044i-9000000000-b2d98d8ed4c56125d5472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 10V, Positive-QTOFsplash10-0uk9-6900000000-b6a49641a11fb70d580d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 20V, Positive-QTOFsplash10-00dl-9100000000-7c0c628bdc405eaf18832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-Di-1-propenyl disulfide 40V, Positive-QTOFsplash10-006x-9000000000-e5abed1c5e743f67671d2021-09-24Wishart 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 IDFDB021322
KNApSAcK IDNot Available
Chemspider ID4933856
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428451
PDB IDNot Available
ChEBI ID173607
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1630951
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.. .