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Showing metabocard for Methyl 2-propenyl trisulfide (HMDB0034416)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:15:30 UTC
Update Date2023-02-21 17:24:13 UTC
HMDB IDHMDB0034416
Secondary Accession Numbers
  • HMDB34416
Metabolite Identification
Common NameMethyl 2-propenyl trisulfide
DescriptionMethyl 2-propenyl trisulfide, also known as MATS or methyl allyl trisulphide, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Methyl 2-propenyl trisulfide is an alliaceous, creamy, and garlic tasting compound. Methyl 2-propenyl trisulfide has been detected, but not quantified in, several different foods, such as onion-family vegetables, garden onions (Allium cepa), red onion, soft-necked garlics (Allium sativum L. var. sativum), and garden onion (var.). This could make methyl 2-propenyl trisulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Methyl 2-propenyl trisulfide.
Structure
Data?1677000253
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034416 (Methyl 2-propenyl trisulfide)


  Mrv0541 02241212382D          

  7  6  0  0  0  0            999 V2000
   -4.3902    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612    2.3277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    2.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  0  0  0  0
M  END
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3D MOL for HMDB0034416 (Methyl 2-propenyl trisulfide)

HMDB0034416
     RDKit          3D
Methyl 2-propenyl trisulfide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -3.0394    0.6325    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.2913   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -0.3862   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -0.6038    1.0557 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -1.5630    1.5036 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -0.0861    1.7221 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    0.1760    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    1.1317   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    0.4292    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.5046   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.1767   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -1.3616   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.0177   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    1.2167   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -0.5403    0.0247 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
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0034416 (Methyl 2-propenyl trisulfide)


  Mrv0541 02241212382D          

  7  6  0  0  0  0            999 V2000
   -4.3902    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612    2.3277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    2.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034416

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3

> <INCHI_KEY>
JGMPRNFEEAJLAJ-UHFFFAOYSA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.301

> <EXACT_MASS>
151.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.77924373211562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-(prop-2-en-1-yl)trisulfane

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.6500797979999997

> <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>
42.03790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl allyl trisulfide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034416 (Methyl 2-propenyl trisulfide)

HMDB0034416
     RDKit          3D
Methyl 2-propenyl trisulfide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -3.0394    0.6325    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.2913   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -0.3862   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -0.6038    1.0557 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -1.5630    1.5036 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -0.0861    1.7221 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    0.1760    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    1.1317   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    0.4292    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.5046   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.1767   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -1.3616   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.0177   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    1.2167   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -0.5403    0.0247 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
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0034416 (Methyl 2-propenyl trisulfide)

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      -8.195   4.345   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -6.861   5.115   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      -5.528   4.345   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      -4.194   5.115   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -2.860   4.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.527   5.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.193   4.345   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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0034416 (Methyl 2-propenyl trisulfide)

COMPND    HMDB0034416
HETATM    1  C1  UNL     1      -3.039   0.632   0.125  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.300   0.291  -0.904  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.009  -0.386  -0.695  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.727  -0.604   1.056  1.00  0.00           S  
HETATM    5  S2  UNL     1       1.090  -1.563   1.504  1.00  0.00           S  
HETATM    6  S3  UNL     1       2.607  -0.086   1.722  1.00  0.00           S  
HETATM    7  C4  UNL     1       3.354   0.176   0.091  1.00  0.00           C  
HETATM    8  H1  UNL     1      -3.992   1.132  -0.011  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.728   0.429   1.159  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.633   0.505  -1.900  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.173   0.177  -1.201  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.037  -1.362  -1.258  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.627  -0.018  -0.728  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.743   1.217  -0.025  1.00  0.00           H  
HETATM   15  H8  UNL     1       4.219  -0.540   0.025  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7   13   14   15
END
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SMILES for HMDB0034416 (Methyl 2-propenyl trisulfide)

CSSSCC=C
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INCHI for HMDB0034416 (Methyl 2-propenyl trisulfide)

InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 2-propenyl trisulphideGenerator
MATSMeSH
Methyl allyl trisulphideMeSH
Methylallyl trisulfideMeSH
Trisulfide methyl 2-propenylMeSH
1-Allyl-3-methyltrisulfaneHMDB
4,5,6-Trithia-1-hepteneHMDB
Allyl methyl trisulfideHMDB
Allyl methyl trisulphideHMDB
Methyl allyl trisulfideHMDB
Trisulfide, allyl methylHMDB
Trisulfide, methyl 2-propenylHMDB
1-Methyl-3-(prop-2-en-1-yl)trisulphaneGenerator
Chemical FormulaC4H8S3
Average Molecular Weight152.301
Monoisotopic Molecular Weight151.978812326
IUPAC Name1-methyl-3-(prop-2-en-1-yl)trisulfane
Traditional Namemethyl allyl trisulfide
CAS Registry Number34135-85-8
SMILES
CSSSCC=C
InChI Identifier
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3
InChI KeyJGMPRNFEEAJLAJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Allyl sulfur compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point47.00 °C. @ 0.80 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.647 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP1.87ALOGPS
logP2.65ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.04 m³·mol⁻¹ChemAxon
Polarizability15.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.54231661259
DarkChem[M-H]-126.63131661259
DeepCCS[M+H]+129.23630932474
DeepCCS[M-H]-127.34130932474
DeepCCS[M-2H]-162.69130932474
DeepCCS[M+Na]+136.83630932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+130.332859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-144.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2-propenyl trisulfideCSSSCC=C1591.3Standard polar33892256
Methyl 2-propenyl trisulfideCSSSCC=C1103.8Standard non polar33892256
Methyl 2-propenyl trisulfideCSSSCC=C1127.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-propenyl trisulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-ae9a71c3d91afbbc79da2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-propenyl trisulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-propenyl trisulfide 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 - Methyl 2-propenyl trisulfide 10V, Positive-QTOFsplash10-0udi-4900000000-db02fca3fa18adf84e792015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 20V, Positive-QTOFsplash10-00di-9300000000-38b4ec4a57b69fc3863e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 40V, Positive-QTOFsplash10-0007-9000000000-080156b99853bb6951752015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 10V, Negative-QTOFsplash10-0udi-3900000000-611a7276b57cdb5fd19b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 20V, Negative-QTOFsplash10-0udj-9500000000-b039a9c0a06986c4d1a32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 40V, Negative-QTOFsplash10-0w39-9500000000-8f5ef728b30f6000bcd62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 10V, Negative-QTOFsplash10-0udi-5900000000-6a63cf51a5c5ec679b182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 20V, Negative-QTOFsplash10-002f-9000000000-c54f234b26086f552e4f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 40V, Negative-QTOFsplash10-03fr-9100000000-2c27aba0c7002c9e32862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 10V, Positive-QTOFsplash10-0fi0-9400000000-e1d32f705e1b8ff616802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 20V, Positive-QTOFsplash10-0096-9100000000-47872fa55aab61139d102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-propenyl trisulfide 40V, Positive-QTOFsplash10-000f-9000000000-5e7de81c8002b62df3062021-09-22Wishart 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
  • 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 IDFDB012813
KNApSAcK IDC00054679
Chemspider ID55787
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61926
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009841
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.. .