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Showing metabocard for 1-(Methylthio)ethyl 2-propenyl disulfide (HMDB0032115)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:56 UTC
Update Date2023-02-21 17:21:37 UTC
HMDB IDHMDB0032115
Secondary Accession Numbers
  • HMDB32115
Metabolite Identification
Common Name1-(Methylthio)ethyl 2-propenyl disulfide
Description1-(Methylthio)ethyl 2-propenyl disulfide, also known as allyl 1-(methylthio)ethyl disulfide, 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. Based on a literature review a significant number of articles have been published on 1-(Methylthio)ethyl 2-propenyl disulfide.
Structure
Data?1677000097
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032115 (1-(Methylthio)ethyl 2-propenyl disulfide)


  Mrv0541 05061306222D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032115 (1-(Methylthio)ethyl 2-propenyl disulfide)

HMDB0032115
     RDKit          3D
1-(Methylthio)ethyl 2-propenyl disulfide
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.5776    0.4874    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -0.5149    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.2470   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -1.1848    0.6167 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.1568    1.2079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.2532    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -1.7631    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.3881    0.9614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.9373    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.2659    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    1.5072    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.5395    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    0.8448   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -0.5429   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    0.1634   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -2.1449   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -2.2557    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -2.1421    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    1.9231    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    2.0927   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    2.8215    0.8746 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
  6  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
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0032115 (1-(Methylthio)ethyl 2-propenyl disulfide)


  Mrv0541 05061306222D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032115

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC(C)SSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3

> <INCHI_KEY>
JLUAARRGSDKZGD-UHFFFAOYSA-N

> <FORMULA>
C6H12S3

> <MOLECULAR_WEIGHT>
180.354

> <EXACT_MASS>
180.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.187930351634296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.007682314

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
53.042

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032115 (1-(Methylthio)ethyl 2-propenyl disulfide)

HMDB0032115
     RDKit          3D
1-(Methylthio)ethyl 2-propenyl disulfide
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.5776    0.4874    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -0.5149    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.2470   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -1.1848    0.6167 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.1568    1.2079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.2532    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -1.7631    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.3881    0.9614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.9373    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.2659    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    1.5072    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.5395    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    0.8448   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -0.5429   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    0.1634   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -2.1449   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -2.2557    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -2.1421    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    1.9231    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    2.0927   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    2.8215    0.8746 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
  6  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
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0032115 (1-(Methylthio)ethyl 2-propenyl 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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       7.645   1.334   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    2    7    9                                                  
CONECT    7    3    6                                                       
CONECT    8    5    9                                                       
CONECT    9    6    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0032115 (1-(Methylthio)ethyl 2-propenyl disulfide)

COMPND    HMDB0032115
HETATM    1  C1  UNL     1       4.578   0.487   0.331  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.740  -0.515   0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.369  -0.247  -0.411  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.217  -1.185   0.617  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.341   0.157   1.208  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.779  -0.253   0.162  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.866  -1.763   0.103  1.00  0.00           C  
HETATM    8  S3  UNL     1      -3.259   0.388   0.961  1.00  0.00           S  
HETATM    9  C6  UNL     1      -3.830   1.937   0.250  1.00  0.00           C  
HETATM   10  H1  UNL     1       5.521   0.266   0.818  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.333   1.507   0.108  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.069  -1.540   0.110  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.179   0.845  -0.383  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.338  -0.543  -1.477  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.593   0.163  -0.839  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.892  -2.145  -0.946  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.016  -2.256   0.606  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.781  -2.142   0.627  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.949   1.923   0.261  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.484   2.093  -0.798  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.553   2.822   0.875  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    8   15
CONECT    7   16   17   18
CONECT    8    9
CONECT    9   19   20   21
END
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SMILES for HMDB0032115 (1-(Methylthio)ethyl 2-propenyl disulfide)

CSC(C)SSCC=C
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INCHI for HMDB0032115 (1-(Methylthio)ethyl 2-propenyl disulfide)

InChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(Methylthio)ethyl 2-propenyl disulphideGenerator
Allyl 1-(methylthio)ethyl disulfideHMDB
3-{[1-(methylsulphanyl)ethyl]disulphanyl}prop-1-eneHMDB
Chemical FormulaC6H12S3
Average Molecular Weight180.354
Monoisotopic Molecular Weight180.010112454
IUPAC Name3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene
Traditional Name3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene
CAS Registry Number195203-59-9
SMILES
CSC(C)SSCC=C
InChI Identifier
InChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3
InChI KeyJLUAARRGSDKZGD-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
  • Dialkyldisulfide
  • Organic disulfide
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility96.94 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP2.57ALOGPS
logP3.01ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.04 m³·mol⁻¹ChemAxon
Polarizability20.19 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]+138.17331661259
DarkChem[M-H]-133.66631661259
DeepCCS[M+H]+144.45630932474
DeepCCS[M-H]-142.02630932474
DeepCCS[M-2H]-178.3730932474
DeepCCS[M+Na]+153.58230932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+135.832859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-137.732859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-143.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.19 minutes32390414
Predicted by Siyang on May 30, 202216.8212 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.49 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid51.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2056.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid560.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid190.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid366.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid140.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid513.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid608.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)102.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1235.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid500.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1183.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid393.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid406.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate495.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA437.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water32.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(Methylthio)ethyl 2-propenyl disulfideCSC(C)SSCC=C1818.4Standard polar33892256
1-(Methylthio)ethyl 2-propenyl disulfideCSC(C)SSCC=C1248.0Standard non polar33892256
1-(Methylthio)ethyl 2-propenyl disulfideCSC(C)SSCC=C1318.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-9f84f24d78f6e0636f5b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylthio)ethyl 2-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 - 1-(Methylthio)ethyl 2-propenyl disulfide 10V, Positive-QTOFsplash10-001i-5900000000-7d68b3135028878caaf82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 20V, Positive-QTOFsplash10-05dl-9400000000-e57b0ee702482db6d4812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 40V, Positive-QTOFsplash10-0096-9000000000-beb7b878be0639e091c62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 10V, Negative-QTOFsplash10-0002-9100000000-40382bae24cb9f7461a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 20V, Negative-QTOFsplash10-0aba-9400000000-52a678384ad4782010782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 40V, Negative-QTOFsplash10-0002-9000000000-7d2cc2403c161e0375ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 10V, Positive-QTOFsplash10-0a4u-1900000000-494e9d3e29b111dc362b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 20V, Positive-QTOFsplash10-00di-9200000000-9f82f8aba4b7fbbff1cd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 40V, Positive-QTOFsplash10-0006-9000000000-6614679d539a273b31ed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 10V, Negative-QTOFsplash10-03di-9100000000-e56550fd20a9008ee3e82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 20V, Negative-QTOFsplash10-0002-9000000000-c224e2b3209b1a7e02a52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)ethyl 2-propenyl disulfide 40V, Negative-QTOFsplash10-03k9-9000000000-896cade8435460c52c412021-09-25Wishart 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 IDFDB008837
KNApSAcK IDC00054880
Chemspider ID4934395
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429018
PDB IDNot Available
ChEBI ID173848
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1829781
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.. .