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Showing metabocard for Methyl propyl trisulfide (HMDB0031871)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:04 UTC
Update Date2023-02-21 17:21:26 UTC
HMDB IDHMDB0031871
Secondary Accession Numbers
  • HMDB31871
Metabolite Identification
Common NameMethyl propyl trisulfide
DescriptionMethyl propyl trisulfide 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 propyl trisulfide is a garlic, green, and metallic tasting compound. Methyl propyl trisulfide has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), cocoa beans (Theobroma cacao), cocoa and cocoa products, garden onions (Allium cepa), and potatos (Solanum tuberosum). This could make methyl propyl trisulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl propyl trisulfide.
Structure
Data?1677000086
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031871 (Methyl propyl trisulfide)


  Mrv0541 05061306112D          

  7  6  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  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
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031871 (Methyl propyl trisulfide)

HMDB0031871
     RDKit          3D
Methyl propyl trisulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.7272    0.6586    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    0.0839   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -0.5468   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -1.2836   -1.6495 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -2.1128   -0.7295 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -0.6528   -0.6951 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.3656    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    1.5215    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    1.0239    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.1055    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.9493   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -0.6149   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -1.3597    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.2491    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.2369    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.4518    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    0.1354    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0031871 (Methyl propyl trisulfide)


  Mrv0541 05061306112D          

  7  6  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  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
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031871

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSSSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3

> <INCHI_KEY>
ZOYASYRPGHCQHW-UHFFFAOYSA-N

> <FORMULA>
C4H10S3

> <MOLECULAR_WEIGHT>
154.317

> <EXACT_MASS>
153.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.601223828178185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-propyltrisulfane

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.7981603243333333

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.147800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-propyltrisulfane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031871 (Methyl propyl trisulfide)

HMDB0031871
     RDKit          3D
Methyl propyl trisulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.7272    0.6586    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    0.0839   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -0.5468   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -1.2836   -1.6495 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -2.1128   -0.7295 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -0.6528   -0.6951 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.3656    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    1.5215    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    1.0239    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.1055    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.9493   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -0.6149   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -1.3597    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.2491    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.2369    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.4518    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    0.1354    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0031871 (Methyl propyl trisulfide)

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       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       9.185  -1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       6.517  -1.334   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       7.851  -0.564   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    7                                                       
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031871 (Methyl propyl trisulfide)

COMPND    HMDB0031871
HETATM    1  C1  UNL     1      -2.727   0.659   0.368  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.000   0.084  -0.840  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.731  -0.547  -0.321  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.257  -1.284  -1.650  1.00  0.00           S  
HETATM    5  S2  UNL     1       1.986  -2.113  -0.729  1.00  0.00           S  
HETATM    6  S3  UNL     1       3.491  -0.653  -0.695  1.00  0.00           S  
HETATM    7  C4  UNL     1       3.473   0.366   0.788  1.00  0.00           C  
HETATM    8  H1  UNL     1      -3.352   1.521   0.116  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.955   1.024   1.089  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.308  -0.105   0.905  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.777   0.949  -1.498  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.637  -0.615  -1.397  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.980  -1.360   0.392  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.164   0.249   0.209  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.543   0.237   1.382  1.00  0.00           H  
HETATM   16  H9  UNL     1       3.575   1.452   0.519  1.00  0.00           H  
HETATM   17  H10 UNL     1       4.310   0.135   1.486  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7   15   16   17
END
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SMILES for HMDB0031871 (Methyl propyl trisulfide)

CCCSSSC
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INCHI for HMDB0031871 (Methyl propyl trisulfide)

InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl propyl trisulphideGenerator
2,3,4-TrithiaheptaneHMDB
FEMA 3308HMDB
Methylpropyl trisulphideHMDB
Propyl methyl trisulfideHMDB
Trisulfide, methyl propylHMDB
1-Methyl-3-propyltrisulphaneGenerator
Chemical FormulaC4H10S3
Average Molecular Weight154.317
Monoisotopic Molecular Weight153.99446239
IUPAC Name1-methyl-3-propyltrisulfane
Traditional Name1-methyl-3-propyltrisulfane
CAS Registry Number17619-36-2
SMILES
CCCSSSC
InChI Identifier
InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3
InChI KeyZOYASYRPGHCQHW-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
  • 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
Industrial application
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
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP2.21ALOGPS
logP2.8ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.15 m³·mol⁻¹ChemAxon
Polarizability16.6 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]+130.53831661259
DarkChem[M-H]-126.81331661259
DeepCCS[M+H]+135.04730932474
DeepCCS[M-H]-132.96630932474
DeepCCS[M-2H]-168.49430932474
DeepCCS[M+Na]+142.93130932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-148.132859911
AllCCS[M+HCOO]-152.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl propyl trisulfideCCCSSSC1558.9Standard polar33892256
Methyl propyl trisulfideCCCSSSC1125.6Standard non polar33892256
Methyl propyl trisulfideCCCSSSC1166.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl propyl trisulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9100000000-a3304cb1a7da3a2d6b762017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl propyl 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 propyl trisulfide 10V, Positive-QTOFsplash10-0a4i-5900000000-891276fe4e1473af377f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 20V, Positive-QTOFsplash10-004i-9300000000-05d4739e0a4aa81b02e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 40V, Positive-QTOFsplash10-0007-9000000000-115649f5feef61eadc302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 10V, Negative-QTOFsplash10-0udi-3900000000-8469d4c9f9562e1b9f732016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 20V, Negative-QTOFsplash10-0f6w-9400000000-6e4438952580059a6b042016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 40V, Negative-QTOFsplash10-0ikl-9400000000-27cade7964f33a124f712016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 10V, Negative-QTOFsplash10-0ik9-9500000000-d11c604fd02ca4256c292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 20V, Negative-QTOFsplash10-01xx-9000000000-ca3db8a0bc6f4584b2c82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 40V, Negative-QTOFsplash10-01t9-9100000000-36ae5636ca9dc4f135b52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 10V, Positive-QTOFsplash10-05di-9500000000-38e2de5ccbc8240561d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 20V, Positive-QTOFsplash10-00b9-9000000000-03d48217ed723f27100d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl trisulfide 40V, Positive-QTOFsplash10-004j-9000000000-595eb719beac52a1f58e2021-09-24Wishart 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 IDFDB008556
KNApSAcK IDC00057966
Chemspider ID4477991
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319765
PDB IDNot Available
ChEBI IDNot Available
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.. .