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Showing metabocard for Methyl pentyl disulfide (HMDB0031161)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:22 UTC
Update Date2023-02-21 17:19:56 UTC
HMDB IDHMDB0031161
Secondary Accession Numbers
  • HMDB31161
Metabolite Identification
Common NameMethyl pentyl disulfide
DescriptionMethyl pentyl 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 pentyl disulfide is an onion and sulfurous tasting compound. Methyl pentyl disulfide has been detected, but not quantified in, several different foods, such as chives (Allium schoenoprasum), welsh onions (Allium fistulosum), onion-family vegetables, garden onions (Allium cepa), and garden onion (var.). This could make methyl pentyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl pentyl disulfide.
Structure
Data?1676999996
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031161 (Methyl pentyl disulfide)

  Mrv0541 05061305462D          

  8  7  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  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 HMDB0031161 (Methyl pentyl disulfide)

HMDB0031161
     RDKit          3D
Methyl pentyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.6781    0.8928    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.2484    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.3948    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.7456   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -0.0997   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.3619   -1.1419 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.3988   -1.6248 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -0.2205   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    1.7406    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.2264    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    0.6184    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.9373    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.7826   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    0.9722    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    1.0807   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -1.3852    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -1.3221   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.6407   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.4684    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.8641    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -0.6043   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -0.7927    0.6827 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0031161 (Methyl pentyl disulfide)

  Mrv0541 05061305462D          

  8  7  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031161

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCSSC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3

> <INCHI_KEY>
VDJXDNLYBDHPHP-UHFFFAOYSA-N

> <FORMULA>
C6H14S2

> <MOLECULAR_WEIGHT>
150.305

> <EXACT_MASS>
150.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.076338289945323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methyldisulfanyl)pentane

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.092899110666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.594

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methyldisulfanyl)pentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031161 (Methyl pentyl disulfide)

HMDB0031161
     RDKit          3D
Methyl pentyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.6781    0.8928    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.2484    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.3948    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.7456   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -0.0997   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.3619   -1.1419 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.3988   -1.6248 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -0.2205   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    1.7406    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.2264    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    0.6184    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.9373    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.7826   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    0.9722    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    1.0807   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -1.3852    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -1.3221   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.6407   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.4684    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.8641    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -0.6043   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -0.7927    0.6827 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0031161 (Methyl pentyl 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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.255  -2.667   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.921  -1.897   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    2    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 HMDB0031161 (Methyl pentyl disulfide)

COMPND    HMDB0031161
HETATM    1  C1  UNL     1      -3.678   0.893   0.733  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.745  -0.248   0.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.407   0.395   0.020  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.459  -0.746  -0.342  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.867  -0.100  -0.692  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.078  -1.362  -1.142  1.00  0.00           S  
HETATM    7  S2  UNL     1       3.923  -0.399  -1.625  1.00  0.00           S  
HETATM    8  C6  UNL     1       4.965  -0.221  -0.150  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.420   1.741   0.039  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.401   1.226   1.742  1.00  0.00           H  
HETATM   11  H3  UNL     1      -4.745   0.618   0.635  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.590  -0.937   1.220  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.120  -0.783  -0.530  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.022   0.972   0.868  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.545   1.081  -0.838  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.312  -1.385   0.544  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.820  -1.322  -1.198  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.715   0.641  -1.513  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.180   0.468   0.221  1.00  0.00           H  
HETATM   20  H12 UNL     1       5.032   0.864   0.090  1.00  0.00           H  
HETATM   21  H13 UNL     1       5.996  -0.604  -0.315  1.00  0.00           H  
HETATM   22  H14 UNL     1       4.507  -0.793   0.683  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7
CONECT    7    8
CONECT    8   20   21   22
END
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SMILES for HMDB0031161 (Methyl pentyl disulfide)

CCCCCSSC
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INCHI for HMDB0031161 (Methyl pentyl disulfide)

InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl pentyl disulphideGenerator
1-(Methyldisulfanyl)pentaneHMDB
2,3-DithiaoctaneHMDB
Amyl methyl disulfideHMDB
Disulfide, methyl pentylHMDB
Methyl N-amyl disulfideHMDB
Methyl N-pentyl disulphideHMDB
Methyl pentyl disulfide, 9ciHMDB
1-(Methyldisulphanyl)pentaneGenerator
Chemical FormulaC6H14S2
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC Name1-(methyldisulfanyl)pentane
Traditional Name1-(methyldisulfanyl)pentane
CAS Registry Number72437-68-4
SMILES
CCCCCSSC
InChI Identifier
InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3
InChI KeyVDJXDNLYBDHPHP-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
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point198.00 to 202.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility39.94 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.188 (est)The Good Scents Company Information System
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 IDFDB003176
KNApSAcK IDC00055985
Chemspider ID455742
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522459
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1581901
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.. .