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Showing metabocard for Methyl 2-propenyl tetrasulfide (HMDB0036350)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:29:04 UTC
Update Date2023-02-21 17:25:20 UTC
HMDB IDHMDB0036350
Secondary Accession Numbers
  • HMDB36350
Metabolite Identification
Common NameMethyl 2-propenyl tetrasulfide
DescriptionMethyl 2-propenyl tetrasulfide 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. Methyl 2-propenyl tetrasulfide has been detected, but not quantified in, several different foods, such as red onion, onion-family vegetables, garden onion (var.), welsh onions (Allium fistulosum), and garden onions (Allium cepa). This could make methyl 2-propenyl tetrasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 2-propenyl tetrasulfide.
Structure
Data?1677000320
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036350 (Methyl 2-propenyl tetrasulfide)

  Mrv0541 05061309052D          

  8  7  0  0  0  0            999 V2000
   -2.6664    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
   -1.9520    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
    1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    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
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0036350 (Methyl 2-propenyl tetrasulfide)

HMDB0036350
     RDKit          3D
Methyl 2-propenyl tetrasulfide
 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.5863    1.2203    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.0081   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.7803   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    0.1843    0.6840 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -1.0568    0.8328 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.7713   -0.8785 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    0.7940   -0.5950 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    0.1470    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.7698    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    1.7060    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -0.4738   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -1.6371    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.2198   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -0.9202    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    0.6860    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    0.3601   -0.6233 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0036350 (Methyl 2-propenyl tetrasulfide)

  Mrv0541 05061309052D          

  8  7  0  0  0  0            999 V2000
   -2.6664    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
   -1.9520    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
    1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    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
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036350

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3

> <INCHI_KEY>
BHIKXWJMZCALEK-UHFFFAOYSA-N

> <FORMULA>
C4H8S4

> <MOLECULAR_WEIGHT>
184.366

> <EXACT_MASS>
183.950883016

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.35405257474729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(prop-2-en-1-yl)tetrasulfane

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
3.2444783416666665

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
47.7937

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-2-en-1-yl)tetrasulfane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0036350 (Methyl 2-propenyl tetrasulfide)

HMDB0036350
     RDKit          3D
Methyl 2-propenyl tetrasulfide
 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.5863    1.2203    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.0081   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.7803   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    0.1843    0.6840 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -1.0568    0.8328 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.7713   -0.8785 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    0.7940   -0.5950 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    0.1470    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.7698    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    1.7060    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -0.4738   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -1.6371    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.2198   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -0.9202    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    0.6860    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    0.3601   -0.6233 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0036350 (Methyl 2-propenyl tetrasulfide)

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      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.644   2.104   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  S   UNK     0       3.025   1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.976   2.104   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       1.691   2.104   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0036350 (Methyl 2-propenyl tetrasulfide)

COMPND    HMDB0036350
HETATM    1  C1  UNL     1      -3.586   1.220   0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.525  -0.008  -0.311  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.275  -0.780  -0.152  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.986   0.184   0.684  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.726  -1.057   0.833  1.00  0.00           S  
HETATM    6  S3  UNL     1       1.911  -0.771  -0.879  1.00  0.00           S  
HETATM    7  S4  UNL     1       3.330   0.794  -0.595  1.00  0.00           S  
HETATM    8  C4  UNL     1       4.879   0.147   0.079  1.00  0.00           C  
HETATM    9  H1  UNL     1      -4.508   1.770   0.009  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.752   1.706   0.622  1.00  0.00           H  
HETATM   11  H3  UNL     1      -4.366  -0.474  -0.794  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.521  -1.637   0.538  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.928  -1.220  -1.102  1.00  0.00           H  
HETATM   14  H6  UNL     1       4.833  -0.920   0.331  1.00  0.00           H  
HETATM   15  H7  UNL     1       5.063   0.686   1.050  1.00  0.00           H  
HETATM   16  H8  UNL     1       5.705   0.360  -0.623  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8
CONECT    8   14   15   16
END
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SMILES for HMDB0036350 (Methyl 2-propenyl tetrasulfide)

CSSSSCC=C
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INCHI for HMDB0036350 (Methyl 2-propenyl tetrasulfide)

InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 2-propenyl tetrasulphideGenerator
Allyl methyl tetrasulfideHMDB
1-Methyl-4-(prop-2-en-1-yl)tetrasulphaneGenerator
Chemical FormulaC4H8S4
Average Molecular Weight184.366
Monoisotopic Molecular Weight183.950883016
IUPAC Name1-methyl-4-(prop-2-en-1-yl)tetrasulfane
Traditional Name1-methyl-4-(prop-2-en-1-yl)tetrasulfane
CAS Registry Number90195-83-8
SMILES
CSSSSCC=C
InChI Identifier
InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3
InChI KeyBHIKXWJMZCALEK-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
  • 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 Point23.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point267.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility249.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.211 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB015224
KNApSAcK IDNot Available
Chemspider ID457991
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound525329
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1582921
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.. .