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Showing metabocard for (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide (HMDB0034425)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:16:16 UTC
Update Date2023-02-21 17:24:13 UTC
HMDB IDHMDB0034425
Secondary Accession Numbers
  • HMDB34425
Metabolite Identification
Common Name(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide
Description(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide, also known as 2-{[(2E)-3-(methylsulphanyl)prop-2-en-1-yl]disulphanyl}butane, 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 (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide has been detected, but not quantified in, green vegetables and herbs and spices. This could make (+)-1-methylpropyl 3-(methylthio)-2-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide.
Structure
Data?1677000253
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034425 ((+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide)


  Mrv0541 05061307482D          

 11 10  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.9520    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
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    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
    3.7638    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034425 ((+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide)

HMDB0034425
     RDKit          3D
(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.9152   -1.5028   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -1.1377    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    0.1167    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    1.3150   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -0.2091   -0.9791 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.5165   -1.3485 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    1.6510   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    0.5975   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.2159    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.5319    0.3492 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.8235    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.5830   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.1253   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -2.0613   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.9636    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.9905    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.2947    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    2.2410    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    1.1699    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    1.5594   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    2.6777   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.6946    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    0.4764   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.0872    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -1.6700    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635   -0.1666    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -0.2418   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0034425 ((+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide)


  Mrv0541 05061307482D          

 11 10  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.9520    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
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    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
    3.7638    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034425

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16S3/c1-4-8(2)11-10-7-5-6-9-3/h5-6,8H,4,7H2,1-3H3/b6-5+

> <INCHI_KEY>
JNQZEVXCRPIXDB-AATRIKPKSA-N

> <FORMULA>
C8H16S3

> <MOLECULAR_WEIGHT>
208.408

> <EXACT_MASS>
208.041412582

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.394710315667282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2E)-3-(methylsulfanyl)prop-2-en-1-yl]disulfanyl}butane

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.5333442890000004

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.767

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-(methylsulfanyl)prop-2-en-1-yl]disulfanyl}butane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034425 ((+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide)

HMDB0034425
     RDKit          3D
(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.9152   -1.5028   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -1.1377    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    0.1167    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    1.3150   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -0.2091   -0.9791 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.5165   -1.3485 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    1.6510   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    0.5975   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.2159    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.5319    0.3492 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.8235    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.5830   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.1253   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -2.0613   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.9636    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.9905    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.2947    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    2.2410    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    1.1699    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    1.5594   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    2.6777   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.6946    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    0.4764   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.0872    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -1.6700    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635   -0.1666    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -0.2418   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0034425 ((+)-1-Methylpropyl 3-(methylthio)-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      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.976   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.026   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.692   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       7.026   2.104   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       1.691   2.104   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    2    4   11                                                  
CONECT    9    3    6                                                       
CONECT   10    7   11                                                       
CONECT   11    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0034425 ((+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide)

COMPND    HMDB0034425
HETATM    1  C1  UNL     1      -3.915  -1.503  -0.762  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.116  -1.138   0.472  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.307   0.117   0.260  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.129   1.315  -0.066  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.008  -0.209  -0.979  1.00  0.00           S  
HETATM    6  S2  UNL     1       0.153   1.517  -1.348  1.00  0.00           S  
HETATM    7  C5  UNL     1       1.577   1.651  -0.263  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.576   0.597  -0.482  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.890  -0.216   0.506  1.00  0.00           C  
HETATM   10  S3  UNL     1       4.093  -1.532   0.349  1.00  0.00           S  
HETATM   11  C8  UNL     1       5.761  -0.823   0.126  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.365  -0.583  -1.212  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.766  -2.125  -0.419  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.299  -2.061  -1.496  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.397  -1.964   0.663  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.834  -0.991   1.289  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.758   0.295   1.216  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.733   2.241   0.447  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.143   1.170   0.394  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.182   1.559  -1.133  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.010   2.678  -0.454  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.211   1.695   0.785  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.059   0.476  -1.434  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.402  -0.087   1.452  1.00  0.00           H  
HETATM   25  H14 UNL     1       6.476  -1.670   0.071  1.00  0.00           H  
HETATM   26  H15 UNL     1       5.963  -0.167   1.018  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.784  -0.242  -0.819  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18   19   20
CONECT    5    6
CONECT    6    7
CONECT    7    8   21   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11
CONECT   11   25   26   27
END
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SMILES for HMDB0034425 ((+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide)

CCC(C)SSC\C=C\SC
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INCHI for HMDB0034425 ((+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide)

InChI=1S/C8H16S3/c1-4-8(2)11-10-7-5-6-9-3/h5-6,8H,4,7H2,1-3H3/b6-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulphideGenerator
2-{[(2E)-3-(methylsulphanyl)prop-2-en-1-yl]disulphanyl}butaneHMDB
Chemical FormulaC8H16S3
Average Molecular Weight208.408
Monoisotopic Molecular Weight208.041412582
IUPAC Name2-{[(2E)-3-(methylsulfanyl)prop-2-en-1-yl]disulfanyl}butane
Traditional Name2-{[(2E)-3-(methylsulfanyl)prop-2-en-1-yl]disulfanyl}butane
CAS Registry NumberNot Available
SMILES
CCC(C)SSC\C=C\SC
InChI Identifier
InChI=1S/C8H16S3/c1-4-8(2)11-10-7-5-6-9-3/h5-6,8H,4,7H2,1-3H3/b6-5+
InChI KeyJNQZEVXCRPIXDB-AATRIKPKSA-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
Not AvailableNot Available
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 Solubility0.043 g/LALOGPS
logP3.82ALOGPS
logP3.53ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity62.77 m³·mol⁻¹ChemAxon
Polarizability24.39 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]+148.48931661259
DarkChem[M-H]-144.031661259
DeepCCS[M+H]+146.27330932474
DeepCCS[M-H]-143.86330932474
DeepCCS[M-2H]-180.20530932474
DeepCCS[M+Na]+155.53730932474
AllCCS[M+H]+145.632859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+148.732859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-150.432859911
AllCCS[M+Na-2H]-152.632859911
AllCCS[M+HCOO]-155.132859911

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, 2022.5.35 minutes32390414
Predicted by Siyang on May 30, 202215.3508 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.92 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2225.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid530.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid184.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid327.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid125.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid622.9 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 Acid580.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1248.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid534.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1356.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid419.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid363.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate419.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA525.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water31.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfideCCC(C)SSC\C=C\SC2102.5Standard polar33892256
(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfideCCC(C)SSC\C=C\SC1500.9Standard non polar33892256
(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfideCCC(C)SSC\C=C\SC1537.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a70-9200000000-1b242537d40644227b982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-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-Methylpropyl 3-(methylthio)-2-propenyl disulfide 10V, Positive-QTOFsplash10-0a4i-9570000000-118429e42fd5296b80ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 20V, Positive-QTOFsplash10-0a4r-9400000000-822b37c314390530f2212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 40V, Positive-QTOFsplash10-0a6r-9000000000-3ebb21c1d88d68c100ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 10V, Negative-QTOFsplash10-0a4j-9650000000-4464e6e59917fb7379432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 20V, Negative-QTOFsplash10-000b-9200000000-569ce426dc59b01298502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 40V, Negative-QTOFsplash10-0002-9000000000-d4f53ca6ec08d2ca47ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 10V, Negative-QTOFsplash10-014i-3900000000-66e48339c74e110d69e82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 20V, Negative-QTOFsplash10-0002-9100000000-96fb340913c2270116c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 40V, Negative-QTOFsplash10-03di-9100000000-0c9ea4b3d67f001231952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 10V, Positive-QTOFsplash10-00kr-9500000000-b3f6b40a5046bbf449ff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 20V, Positive-QTOFsplash10-052r-9000000000-c0644c82ffbe125e439f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide 40V, Positive-QTOFsplash10-052r-9000000000-2af95a4fb71d3db950532021-09-24Wishart 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 IDFDB012823
KNApSAcK IDNot Available
Chemspider ID35013716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88158913
PDB IDNot Available
ChEBI ID174032
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.. .