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Showing metabocard for Methyl 1-(1-propenylthio)propyl disulfide (HMDB0033043)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:25 UTC
Update Date2023-02-21 17:22:59 UTC
HMDB IDHMDB0033043
Secondary Accession Numbers
  • HMDB33043
Metabolite Identification
Common NameMethyl 1-(1-propenylthio)propyl disulfide
DescriptionMethyl 1-(1-propenylthio)propyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Methyl 1-(1-propenylthio)propyl disulfide has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), welsh onions (Allium fistulosum), red onion, garden onion (var.), and onion-family vegetables. This could make methyl 1-(1-propenylthio)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 1-(1-propenylthio)propyl disulfide.
Structure
Data?1677000179
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033043 (Methyl 1-(1-propenylthio)propyl disulfide)


  Mrv0541 05061306532D          

 10  9  0  0  0  0            999 V2000
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0033043 (Methyl 1-(1-propenylthio)propyl disulfide)

HMDB0033043
     RDKit          3D
Methyl 1-(1-propenylthio)propyl disulfide
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.4567   -0.7139    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -0.8152    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.1964    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2901   -1.2912 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -0.0149   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    1.4340   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.8328    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.2977   -1.9379 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.0539   -1.0904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -1.4761   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    0.3308    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -1.0056    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -1.3657    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.3588   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    0.3554    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -0.6831    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    1.5533    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    2.1333   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.2394   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.0334    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    2.6618    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -2.2579   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -1.2561    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -1.8967    0.4000 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0033043 (Methyl 1-(1-propenylthio)propyl disulfide)


  Mrv0541 05061306532D          

 10  9  0  0  0  0            999 V2000
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033043

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(SSC)S\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14S3/c1-4-6-9-7(5-2)10-8-3/h4,6-7H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
MLJHEPZOIZWECP-GQCTYLIASA-N

> <FORMULA>
C7H14S3

> <MOLECULAR_WEIGHT>
194.381

> <EXACT_MASS>
194.025762518

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.394335062382883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.442400391666667

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.982600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033043 (Methyl 1-(1-propenylthio)propyl disulfide)

HMDB0033043
     RDKit          3D
Methyl 1-(1-propenylthio)propyl disulfide
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.4567   -0.7139    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -0.8152    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.1964    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2901   -1.2912 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -0.0149   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    1.4340   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.8328    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.2977   -1.9379 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.0539   -1.0904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -1.4761   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    0.3308    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -1.0056    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -1.3657    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.3588   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    0.3554    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -0.6831    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    1.5533    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    2.1333   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.2394   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.0334    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    2.6618    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -2.2579   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -1.2561    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -1.8967    0.4000 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0033043 (Methyl 1-(1-propenylthio)propyl disulfide)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.897  -1.334   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0      -2.104  -0.564   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9   10                                                  
CONECT    8    3   10                                                       
CONECT    9    6    7                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0033043 (Methyl 1-(1-propenylthio)propyl disulfide)

COMPND    HMDB0033043
HETATM    1  C1  UNL     1       4.457  -0.714   1.260  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.585  -0.815   0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.395  -0.196   0.122  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.299  -0.290  -1.291  1.00  0.00           S  
HETATM    5  C4  UNL     1      -0.396  -0.015  -0.665  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.418   1.434  -0.171  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.747   1.833   0.381  1.00  0.00           C  
HETATM    8  S2  UNL     1      -1.625  -0.298  -1.938  1.00  0.00           S  
HETATM    9  S3  UNL     1      -3.545   0.054  -1.090  1.00  0.00           S  
HETATM   10  C7  UNL     1      -4.177  -1.476  -0.399  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.382   0.331   1.652  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.498  -1.006   1.038  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.079  -1.366   2.080  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.841  -1.359  -0.831  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.106   0.355   1.012  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.553  -0.683   0.186  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.351   1.553   0.608  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.166   2.133  -0.995  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.441   2.239  -0.387  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.267   1.033   0.940  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.568   2.662   1.113  1.00  0.00           H  
HETATM   22  H12 UNL     1      -4.345  -2.258  -1.163  1.00  0.00           H  
HETATM   23  H13 UNL     1      -5.185  -1.256   0.038  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.560  -1.897   0.400  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   14
CONECT    3    4   15
CONECT    4    5
CONECT    5    6    8   16
CONECT    6    7   17   18
CONECT    7   19   20   21
CONECT    8    9
CONECT    9   10
CONECT   10   22   23   24
END
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SMILES for HMDB0033043 (Methyl 1-(1-propenylthio)propyl disulfide)

CCC(SSC)S\C=C\C
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INCHI for HMDB0033043 (Methyl 1-(1-propenylthio)propyl disulfide)

InChI=1S/C7H14S3/c1-4-6-9-7(5-2)10-8-3/h4,6-7H,5H2,1-3H3/b6-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 1-(1-propenylthio)propyl disulphideGenerator
4-Ethyl-2,3,5-trithia-6-octeneHMDB
1-(Methyldisulphanyl)-1-[(1E)-prop-1-en-1-ylsulphanyl]propaneGenerator
Chemical FormulaC7H14S3
Average Molecular Weight194.381
Monoisotopic Molecular Weight194.025762518
IUPAC Name1-(methyldisulfanyl)-1-[(1E)-prop-1-en-1-ylsulfanyl]propane
Traditional Name1-(methyldisulfanyl)-1-[(1E)-prop-1-en-1-ylsulfanyl]propane
CAS Registry Number126876-23-1
SMILES
CCC(SSC)S\C=C\C
InChI Identifier
InChI=1S/C7H14S3/c1-4-6-9-7(5-2)10-8-3/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyMLJHEPZOIZWECP-GQCTYLIASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP3.66ALOGPS
logP3.44ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.98 m³·mol⁻¹ChemAxon
Polarizability21.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.18731661259
DarkChem[M-H]-140.69631661259
DeepCCS[M+H]+138.11330932474
DeepCCS[M-H]-135.10730932474
DeepCCS[M-2H]-172.12630932474
DeepCCS[M+Na]+147.23730932474
AllCCS[M+H]+139.732859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+143.032859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-144.132859911
AllCCS[M+Na-2H]-146.632859911
AllCCS[M+HCOO]-149.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 1-(1-propenylthio)propyl disulfideCCC(SSC)S\C=C\C1876.1Standard polar33892256
Methyl 1-(1-propenylthio)propyl disulfideCCC(SSC)S\C=C\C1349.3Standard non polar33892256
Methyl 1-(1-propenylthio)propyl disulfideCCC(SSC)S\C=C\C1423.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-9400000000-cbcdbb5d51b50acf42b02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 1-(1-propenylthio)propyl 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 - Methyl 1-(1-propenylthio)propyl disulfide 10V, Positive-QTOFsplash10-00di-8900000000-4f0f26a730e67227fa492016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 20V, Positive-QTOFsplash10-00gl-9300000000-805d8d240deaa8fa51dc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 40V, Positive-QTOFsplash10-00dl-9100000000-68f91bc73e91901d198b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 10V, Negative-QTOFsplash10-006x-6900000000-abf3d9aba49061423dbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 20V, Negative-QTOFsplash10-00dm-9300000000-6a7c9c47fafaf2263df52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 40V, Negative-QTOFsplash10-008l-9100000000-fcdedf5a45f4a6bccca92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 10V, Positive-QTOFsplash10-00mk-4900000000-bba4fce20fcf7cfc5e212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 20V, Positive-QTOFsplash10-004i-9000000000-387b3094496baa464bc02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 40V, Positive-QTOFsplash10-002b-9000000000-a0bf9100f1b84004db0a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 10V, Negative-QTOFsplash10-004i-9000000000-899991402a1d603b18882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 20V, Negative-QTOFsplash10-006t-9100000000-30e933c907965aaefb652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 1-(1-propenylthio)propyl disulfide 40V, Negative-QTOFsplash10-004i-9000000000-727b36d1f7b59999afae2021-09-24Wishart 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 IDFDB011036
KNApSAcK IDC00056774
Chemspider ID4509583
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352728
PDB IDNot Available
ChEBI ID173934
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1631371
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.. .