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Showing metabocard for 1-Propenyl propyl disulfide (HMDB0041392)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:04:26 UTC
Update Date2023-02-21 17:28:40 UTC
HMDB IDHMDB0041392
Secondary Accession Numbers
  • HMDB41392
Metabolite Identification
Common Name1-Propenyl propyl disulfide
Description1-Propenyl propyl disulfide, also known as disulfide, 1-propenyl propyl or 4,5-dithia-2-octene, belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). 1-Propenyl propyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), garden onions (Allium cepa), onion-family vegetables, welsh onions (Allium fistulosum), and red onion. This could make 1-propenyl 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 propyl disulfide.
Structure
Data?1677000520
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041392 (1-Propenyl propyl disulfide)

  Mrv0541 02241209572D          

  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  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0041392 (1-Propenyl propyl disulfide)

HMDB0041392
     RDKit          3D
1-Propenyl propyl disulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
    4.3468   -0.6226   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.1910    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.1257    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.9102   -0.1745 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -1.2226    0.4679 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.0709   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.2570    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.7773   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -1.6477   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   -0.6135    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -0.0814   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.8173    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.7089    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.1008   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    1.0249    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -1.2851   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.1992    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.8891   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    0.4154    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    1.7179    0.3425 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
  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
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0041392 (1-Propenyl propyl disulfide)

  Mrv0541 02241209572D          

  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  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041392

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSS\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-

> <INCHI_KEY>
AAPBYIVJOWCMGH-HYXAFXHYSA-N

> <FORMULA>
C6H12S2

> <MOLECULAR_WEIGHT>
148.289

> <EXACT_MASS>
148.038041764

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.771776355633158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-(propyldisulfanyl)prop-1-ene

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
2.9408935093333337

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.767700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-(propyldisulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041392 (1-Propenyl propyl disulfide)

HMDB0041392
     RDKit          3D
1-Propenyl propyl disulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
    4.3468   -0.6226   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.1910    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.1257    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.9102   -0.1745 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -1.2226    0.4679 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.0709   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.2570    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.7773   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -1.6477   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   -0.6135    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -0.0814   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.8173    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.7089    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.1008   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    1.0249    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -1.2851   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.1992    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.8891   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    0.4154    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    1.7179    0.3425 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
  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
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0041392 (1-Propenyl propyl 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 HMDB0041392 (1-Propenyl propyl disulfide)

COMPND    HMDB0041392
HETATM    1  C1  UNL     1       4.347  -0.623  -0.103  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.661   0.191   0.940  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.339   0.126   0.987  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.456  -0.910  -0.175  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.553  -1.223   0.468  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.653   0.071  -0.201  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.048  -0.257   0.322  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.034   0.777  -0.190  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.926  -1.648  -0.182  1.00  0.00           H  
HETATM   10  H2  UNL     1       5.425  -0.613   0.102  1.00  0.00           H  
HETATM   11  H3  UNL     1       4.203  -0.081  -1.066  1.00  0.00           H  
HETATM   12  H4  UNL     1       4.239   0.817   1.638  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.821   0.709   1.738  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.630   0.101  -1.296  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.349   1.025   0.267  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.300  -1.285  -0.043  1.00  0.00           H  
HETATM   17  H9  UNL     1      -3.060  -0.199   1.410  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.898   0.889  -1.296  1.00  0.00           H  
HETATM   19  H11 UNL     1      -5.052   0.415   0.060  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.839   1.718   0.342  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   14   15
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0041392 (1-Propenyl propyl disulfide)

CCCSS\C=C/C
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INCHI for HMDB0041392 (1-Propenyl propyl disulfide)

InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Propenyl propyl disulphideGenerator
4,5-Dithia-2-octeneHMDB
Disulfide, 1-propenyl propylHMDB
Disulfide, propenyl propylHMDB
FEMA 3227HMDB
Prop-1-enyl propyl disulphideHMDB
Propyl 1-propenyl disulfideHMDB
Propyl propenyl disulphideHMDB
(1Z)-1-(Propyldisulphanyl)prop-1-eneHMDB
(Z)-1-Propenyl propyl disulphideGenerator
Chemical FormulaC6H12S2
Average Molecular Weight148.289
Monoisotopic Molecular Weight148.038041764
IUPAC Name(1Z)-1-(propyldisulfanyl)prop-1-ene
Traditional Name(1Z)-1-(propyldisulfanyl)prop-1-ene
CAS Registry Number5905-46-4
SMILES
CCCSS\C=C/C
InChI Identifier
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-
InChI KeyAAPBYIVJOWCMGH-HYXAFXHYSA-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 effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point78.00 to 80.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility53.29 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.182 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB021329
KNApSAcK IDNot Available
Chemspider ID4509724
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352908
PDB IDNot Available
ChEBI ID173630
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009221
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.. .