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Showing metabocard for (-)-1-Methylpropyl 1-propenyl disulfide (HMDB0034426)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:16:18 UTC
Update Date2023-02-21 17:24:13 UTC
HMDB IDHMDB0034426
Secondary Accession Numbers
  • HMDB34426
Metabolite Identification
Common Name(-)-1-Methylpropyl 1-propenyl disulfide
Description(-)-1-Methylpropyl 1-propenyl disulfide, also known as 2-[(1E)-prop-1-en-1-yldisulphanyl]butane, 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-Methylpropyl 1-propenyl disulfide has been detected, but not quantified in, green vegetables and herbs and spices. This could make (-)-1-methylpropyl 1-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 1-propenyl disulfide.
Structure
Data?1677000253
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034426 ((-)-1-Methylpropyl 1-propenyl disulfide)

  Mrv0541 05061307482D          

  9  8  0  0  0  0            999 V2000
    3.1599   -0.3020    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   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    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
   -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
    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  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0034426 ((-)-1-Methylpropyl 1-propenyl disulfide)

HMDB0034426
     RDKit          3D
(-)-1-Methylpropyl 1-propenyl disulfide
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.7469   -0.4264   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -0.5074   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -0.0230   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -0.1756   -1.6677 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    0.8489   -0.8755 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.2190    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -0.6176    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.5920    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    0.9387   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -0.1491   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    0.2883    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428   -1.4321    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.9935   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    0.4438    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -1.1376   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.7917    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.2277    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -1.5268    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    0.0663    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    1.5432    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.9682   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.1425   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    1.9403   -0.6539 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
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0034426 ((-)-1-Methylpropyl 1-propenyl disulfide)

  Mrv0541 05061307482D          

  9  8  0  0  0  0            999 V2000
    3.1599   -0.3020    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   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    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
   -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
    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  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034426

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)SS\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
IOVUOUZQSDBAQN-GQCTYLIASA-N

> <FORMULA>
C7H14S2

> <MOLECULAR_WEIGHT>
162.316

> <EXACT_MASS>
162.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.623237746972638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-prop-1-en-1-yldisulfanyl]butane

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
3.3316442996666673

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.1587

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-prop-1-en-1-yldisulfanyl]butane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034426 ((-)-1-Methylpropyl 1-propenyl disulfide)

HMDB0034426
     RDKit          3D
(-)-1-Methylpropyl 1-propenyl disulfide
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.7469   -0.4264   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -0.5074   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -0.0230   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -0.1756   -1.6677 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    0.8489   -0.8755 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.2190    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -0.6176    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.5920    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    0.9387   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -0.1491   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    0.2883    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428   -1.4321    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.9935   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    0.4438    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -1.1376   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.7917    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.2277    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -1.5268    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    0.0663    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    1.5432    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.9682   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.1425   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    1.9403   -0.6539 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
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0034426 ((-)-1-Methylpropyl 1-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       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.231  -0.564   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       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    3    5    9                                                  
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0034426 ((-)-1-Methylpropyl 1-propenyl disulfide)

COMPND    HMDB0034426
HETATM    1  C1  UNL     1       4.747  -0.426  -0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.498  -0.507  -1.028  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.343  -0.023  -0.609  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.924  -0.176  -1.668  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.755   0.849  -0.875  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.748  -0.219   0.193  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.011  -0.618   1.452  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.987   0.592   0.586  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.700   0.939  -0.686  1.00  0.00           C  
HETATM   10  H1  UNL     1       5.567  -0.149  -0.906  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.633   0.288   0.634  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.943  -1.432   0.181  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.604  -0.993  -2.002  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.337   0.444   0.371  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.102  -1.138  -0.306  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.772  -0.792   2.236  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.361   0.228   1.736  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.412  -1.527   1.221  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.605   0.066   1.332  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.554   1.543   1.018  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.963   0.968  -1.507  1.00  0.00           H  
HETATM   22  H13 UNL     1      -4.453   0.143  -0.926  1.00  0.00           H  
HETATM   23  H14 UNL     1      -4.173   1.940  -0.654  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3   13
CONECT    3    4   14
CONECT    4    5
CONECT    5    6
CONECT    6    7    8   15
CONECT    7   16   17   18
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0034426 ((-)-1-Methylpropyl 1-propenyl disulfide)

CCC(C)SS\C=C\C
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INCHI for HMDB0034426 ((-)-1-Methylpropyl 1-propenyl disulfide)

InChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(-)-1-Methylpropyl 1-propenyl disulphideGenerator
2-[(1E)-Prop-1-en-1-yldisulphanyl]butaneHMDB
Chemical FormulaC7H14S2
Average Molecular Weight162.316
Monoisotopic Molecular Weight162.053691828
IUPAC Name2-[(1E)-prop-1-en-1-yldisulfanyl]butane
Traditional Name2-[(1E)-prop-1-en-1-yldisulfanyl]butane
CAS Registry NumberNot Available
SMILES
CCC(C)SS\C=C\C
InChI Identifier
InChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyIOVUOUZQSDBAQN-GQCTYLIASA-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 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
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 IDFDB012824
KNApSAcK IDNot Available
Chemspider ID35013717
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91704044
PDB IDNot Available
ChEBI ID166591
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.. .