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Showing metabocard for Methyl propyl disulfide (HMDB0031872)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:46:04 UTC
Update Date2023-02-21 17:21:26 UTC
HMDB IDHMDB0031872
Secondary Accession Numbers
  • HMDB31872
Metabolite Identification
Common NameMethyl propyl disulfide
DescriptionMethyl propyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Methyl propyl disulfide is a mustard, onion, and radish tasting compound. Methyl propyl disulfide is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). Methyl propyl disulfide has also been detected, but not quantified in, several different foods, such as garden onion (var.), allia (Allium), nuts, welsh onions (Allium fistulosum), and garden tomatoes (Solanum lycopersicum). This could make methyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl propyl disulfide.
Structure
Data?1677000086
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031872 (Methyl propyl disulfide)


  Mrv0541 05061306112D          

  6  5  0  0  0  0            999 V2000
   -1.8414   -0.7145    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
   -1.1270   -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
  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
  6  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031872 (Methyl propyl disulfide)

HMDB0031872
     RDKit          3D
Methyl propyl disulfide
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.8410    0.3087   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.7058   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.0690   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -1.0750   -0.5454 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -0.1266   -1.4919 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    0.2808   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    0.7470    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -0.2305   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    1.1011   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.4178   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.2441    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    0.9637   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.3045   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.4446    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.2106   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    1.2590    0.2673 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0031872 (Methyl propyl disulfide)


  Mrv0541 05061306112D          

  6  5  0  0  0  0            999 V2000
   -1.8414   -0.7145    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
   -1.1270   -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
  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
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031872

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3

> <INCHI_KEY>
PUCHCUYBORIUSM-UHFFFAOYSA-N

> <FORMULA>
C4H10S2

> <MOLECULAR_WEIGHT>
122.252

> <EXACT_MASS>
122.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.911374120583838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methyldisulfanyl)propane

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.2037617806666665

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.392

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methyldisulfanyl)propane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031872 (Methyl propyl disulfide)

HMDB0031872
     RDKit          3D
Methyl propyl disulfide
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.8410    0.3087   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.7058   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.0690   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -1.0750   -0.5454 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -0.1266   -1.4919 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    0.2808   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    0.7470    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -0.2305   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    1.1011   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.4178   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.2441    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    0.9637   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.3045   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.4446    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.2106   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    1.2590    0.2673 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0031872 (Methyl propyl 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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       1.897  -1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.564  -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    6                                                       
CONECT    6    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031872 (Methyl propyl disulfide)

COMPND    HMDB0031872
HETATM    1  C1  UNL     1      -2.841   0.309  -0.182  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.737  -0.706  -0.299  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.475   0.069  -0.667  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.902  -1.075  -0.545  1.00  0.00           S  
HETATM    5  S2  UNL     1       2.572  -0.127  -1.492  1.00  0.00           S  
HETATM    6  C4  UNL     1       3.686   0.281  -0.108  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.831   0.747   0.839  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.801  -0.230  -0.355  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.649   1.101  -0.932  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.942  -1.418  -1.113  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.580  -1.244   0.664  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.386   0.964  -0.035  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.610   0.304  -1.753  1.00  0.00           H  
HETATM   14  H8  UNL     1       3.594  -0.445   0.727  1.00  0.00           H  
HETATM   15  H9  UNL     1       4.720   0.211  -0.469  1.00  0.00           H  
HETATM   16  H10 UNL     1       3.378   1.259   0.267  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6
CONECT    6   14   15   16
END
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SMILES for HMDB0031872 (Methyl propyl disulfide)

CCCSSC
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INCHI for HMDB0031872 (Methyl propyl disulfide)

InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl propyl disulphideGenerator
1-(Methyldisulfanyl)propaneHMDB
2,3-DithiahexaneHMDB
Disulfide, methyl propylHMDB
FEMA 3201HMDB
Methyl N-propyl disulfideHMDB
MethyldithiopropaneHMDB
Propyl methyl disulfideHMDB
1-(Methyldisulphanyl)propaneGenerator
Chemical FormulaC4H10S2
Average Molecular Weight122.252
Monoisotopic Molecular Weight122.0223917
IUPAC Name1-(methyldisulfanyl)propane
Traditional Name1-(methyldisulfanyl)propane
CAS Registry Number2179-60-4
SMILES
CCCSSC
InChI Identifier
InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3
InChI KeyPUCHCUYBORIUSM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • 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 Solubility0.74 g/LALOGPS
logP2.29ALOGPS
logP2.2ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.39 m³·mol⁻¹ChemAxon
Polarizability13.91 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]+123.63831661259
DarkChem[M-H]-119.83931661259
DeepCCS[M+H]+130.55530932474
DeepCCS[M-H]-128.46930932474
DeepCCS[M-2H]-164.030932474
DeepCCS[M+Na]+138.27630932474
AllCCS[M+H]+125.332859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-143.332859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl propyl disulfideCCCSSC1251.6Standard polar33892256
Methyl propyl disulfideCCCSSC911.6Standard non polar33892256
Methyl propyl disulfideCCCSSC950.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9000000000-c913fa68fe75a731022c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl propyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-009y-9100000000-565b74fcddcda22893e12015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 10V, Positive-QTOFsplash10-00di-2900000000-346d63214e41ecce288f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 20V, Positive-QTOFsplash10-002f-9100000000-c89e5fe47b03ab3f71df2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 40V, Positive-QTOFsplash10-0006-9000000000-a1114efdff26eba08f682016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 10V, Negative-QTOFsplash10-00di-7900000000-d5cdd9d0a056ba3ae1382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 20V, Negative-QTOFsplash10-002g-9000000000-d0039029d5ddf8a275542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 40V, Negative-QTOFsplash10-002f-9000000000-3ab031d968b02dc529f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 10V, Positive-QTOFsplash10-004i-9100000000-c144c29af08fea7aeb4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 20V, Positive-QTOFsplash10-004i-9000000000-45a558a6ad8c6373380b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 40V, Positive-QTOFsplash10-0005-9000000000-34ceeacb759c0729ed0b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 10V, Negative-QTOFsplash10-004l-9100000000-e98ab421e7103cb01a692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 20V, Negative-QTOFsplash10-0092-9000000000-498988e80677173c5d532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propyl disulfide 40V, Negative-QTOFsplash10-004i-9000000000-805e94a62c745db2269f2021-09-22Wishart 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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008557
KNApSAcK IDC00051577
Chemspider ID15732
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16592
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.. .