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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:18:48 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038967

Secondary Accession Numbers

HMDB38967

Metabolite Identification

Common Name

1-Propenyl 1-(1-propenylthio)propyl disulfide

Description

1-Propenyl 1-(1-propenylthio)propyl disulfide 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. 1-Propenyl 1-(1-propenylthio)propyl disulfide has been detected, but not quantified in, several different foods, such as green onion, onion-family vegetables, welsh onions (Allium fistulosum), garden onions (Allium cepa), and garden onion (var.). This could make 1-propenyl 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 1-Propenyl 1-(1-propenylthio)propyl disulfide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038967
     RDKit          3D
1-Propenyl 1-(1-propenylthio)propyl disulfide
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.9802   -2.6442   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -2.2025    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.9283    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    0.3536   -0.6616 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    0.9853   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    1.6657    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    2.8054    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -0.2783   -1.5992 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.6611   -1.8599 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.2972   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.3277   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -0.6194    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -3.1461   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -3.4173   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -1.8181   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.9380    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -0.6036    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.8121   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    2.1286    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    0.9343    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    2.6518    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    3.7748    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9291    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    0.5641    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -0.6208   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -1.0079    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909   -1.3515    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.3407    1.4189 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
 10 11  2  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

HMDB0038967
     RDKit          3D
1-Propenyl 1-(1-propenylthio)propyl disulfide
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.9802   -2.6442   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -2.2025    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.9283    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    0.3536   -0.6616 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    0.9853   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    1.6657    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    2.8054    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -0.2783   -1.5992 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.6611   -1.8599 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.2972   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.3277   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -0.6194    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -3.1461   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -3.4173   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -1.8181   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.9380    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -0.6036    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.8121   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    2.1286    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    0.9343    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    2.6518    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    3.7748    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9291    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    0.5641    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -0.6208   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -1.0079    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909   -1.3515    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.3407    1.4189 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
 10 11  2  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

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      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -3.644   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       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -2.104  -0.564   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       1.897  -1.334   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   10   12                                                  
CONECT   10    7    9                                                       
CONECT   11    8   12                                                       
CONECT   12    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0038967
HETATM    1  C1  UNL     1      -2.980  -2.644  -1.087  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.648  -2.202   0.271  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.475  -0.928   0.590  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.644   0.354  -0.662  1.00  0.00           S  
HETATM    5  C4  UNL     1      -0.953   0.985  -0.973  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.497   1.666   0.286  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.377   2.805   0.686  1.00  0.00           C  
HETATM    8  S2  UNL     1       0.040  -0.278  -1.599  1.00  0.00           S  
HETATM    9  S3  UNL     1       1.929   0.661  -1.860  1.00  0.00           S  
HETATM   10  C7  UNL     1       2.677   0.297  -0.347  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.857  -0.328  -0.304  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.462  -0.619   1.013  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.140  -3.146  -1.606  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.797  -3.417  -1.008  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.403  -1.818  -1.704  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.536  -2.938   1.057  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.232  -0.604   1.584  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.102   1.812  -1.730  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.503   2.129   0.031  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.396   0.934   1.103  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.429   2.652   0.446  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.022   3.775   0.234  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.260   2.929   1.797  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.214   0.564   0.619  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.373  -0.621  -1.208  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.707  -1.008   1.744  1.00  0.00           H  
HETATM   27  H15 UNL     1       5.291  -1.351   0.944  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.838   0.341   1.419  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   16
CONECT    3    4   17
CONECT    4    5
CONECT    5    6    8   18
CONECT    6    7   19   20
CONECT    7   21   22   23
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   26   27   28
END

HMDB0038967
     RDKit          3D
1-Propenyl 1-(1-propenylthio)propyl disulfide
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.9802   -2.6442   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -2.2025    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.9283    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    0.3536   -0.6616 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    0.9853   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    1.6657    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    2.8054    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -0.2783   -1.5992 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.6611   -1.8599 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.2972   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.3277   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -0.6194    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -3.1461   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -3.4173   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -1.8181   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.9380    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -0.6036    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.8121   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    2.1286    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    0.9343    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    2.6518    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    3.7748    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9291    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    0.5641    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -0.6208   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -1.0079    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909   -1.3515    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.3407    1.4189 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
 10 11  2  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Propenyl 1-(1-propenylthio)propyl disulphide	Generator
6-Ethyl-4,5,7-trithia-2,8-decadiene	HMDB
(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulphanyl]propyl}disulphanyl)prop-1-ene	Generator

Chemical Formula

C₉H₁₆S₃

Average Molecular Weight

220.418

Monoisotopic Molecular Weight

220.041412582

IUPAC Name

(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene

Traditional Name

(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene

CAS Registry Number

126876-28-6

SMILES

CCC(SS\C=C\C)S\C=C/C

InChI Identifier

InChI=1S/C9H16S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4-5,7-9H,6H2,1-3H3/b7-4-,8-5+

InChI Key

YFTPKQUIYROJDX-DKBJKEKUSA-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.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Thioenol ethers

Direct Parent

Thioenol ethers

Alternative Parents

Substituents

Thioenolether
Organic disulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038967)
Cell membrane (HMDB: HMDB0038967)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038967)

Source

Exogenous

Exogenous (HMDB: HMDB0038967)

Food

Food (HMDB: HMDB0038967)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Endogenous

Plant

Plant (HMDB: HMDB0038967)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038967)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	282.09 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.27 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.059 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	4.89	ALOGPS
logP	4.18	ChemAxon
logS	-4.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	67.36 m³·mol⁻¹	ChemAxon
Polarizability	24.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.899	31661259
DarkChem	[M-H]-	147.402	31661259
DeepCCS	[M+H]+	146.718	30932474
DeepCCS	[M-H]-	143.777	30932474
DeepCCS	[M-2H]-	180.474	30932474
DeepCCS	[M+Na]+	155.976	30932474
AllCCS	[M+H]+	148.7	32859911
AllCCS	[M+H-H2O]+	145.4	32859911
AllCCS	[M+NH4]+	151.7	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	150.4	32859911
AllCCS	[M+HCOO]-	152.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	5.78 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5306 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.77 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	33.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1859.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	305.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	347.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	293.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	184.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	799.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	390.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	864.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	277.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	364.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	29.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Propenyl 1-(1-propenylthio)propyl disulfide	CCC(SS\C=C\C)S\C=C/C	2153.8	Standard polar	33892256
1-Propenyl 1-(1-propenylthio)propyl disulfide	CCC(SS\C=C\C)S\C=C/C	1532.3	Standard non polar	33892256
1-Propenyl 1-(1-propenylthio)propyl disulfide	CCC(SS\C=C\C)S\C=C/C	1596.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-b7e3df97afcf266574cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 10V, Positive-QTOF	splash10-00fs-9820000000-198ca65b096ba2d31ccb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 20V, Positive-QTOF	splash10-0kou-9700000000-d61969707e9339adad84	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 40V, Positive-QTOF	splash10-00dl-9100000000-4a95c4e2f3207eba876b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 10V, Negative-QTOF	splash10-01b9-5950000000-d6f6282570e583c964db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 20V, Negative-QTOF	splash10-00di-9600000000-d64e9b170c0fa90ba3f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 40V, Negative-QTOF	splash10-00ei-9300000000-1ab476a9e755e72c3df1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 10V, Negative-QTOF	splash10-0w90-9510000000-25abfaf658ffab474dde	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 20V, Negative-QTOF	splash10-00di-9400000000-454bea45c3f41f89d99e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 40V, Negative-QTOF	splash10-0uk9-6900000000-a4212cefc24bce666a3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 10V, Positive-QTOF	splash10-00b9-7900000000-ba1096a0fa54eec9a821	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 20V, Positive-QTOF	splash10-004i-9000000000-69ac952de72cbb1eecf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propenyl 1-(1-propenylthio)propyl disulfide 40V, Positive-QTOF	splash10-0096-9000000000-e8232f8bb0b0839f4da8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018453

KNApSAcK ID

C00056776

Chemspider ID

35014702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752500

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1631401

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Propenyl 1-(1-propenylthio)propyl disulfide (HMDB0038967)

MOL for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

3D MOL for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

3D SDF for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

3D-SDF for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

PDB for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

3D PDB for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

SMILES for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

INCHI for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

Structure for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

3D Structure for HMDB0038967 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra