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Showing metabocard for Dipropyl sulfide (HMDB0031431)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:06 UTC
Update Date2023-02-21 17:20:32 UTC
HMDB IDHMDB0031431
Secondary Accession Numbers
  • HMDB31431
Metabolite Identification
Common NameDipropyl sulfide
DescriptionDipropyl sulfide belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Dipropyl sulfide is a garlic and onion tasting compound. Dipropyl sulfide has been detected, but not quantified in, soft-necked garlics (Allium sativum L. var. sativum). This could make dipropyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dipropyl sulfide.
Structure
Data?1677000032
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031431 (Dipropyl sulfide)


  Mrv0541 05061305562D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    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
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   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  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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 HMDB0031431 (Dipropyl sulfide)

HMDB0031431
     RDKit          3D
Dipropyl sulfide
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4019    0.4345   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -0.7239    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -0.7402   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.8033    0.4875 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    0.9318   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -0.0844    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    0.0603    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.0731   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    0.8278    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    1.2175   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.6801    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.6096    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.6322    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -0.8521   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    1.9340    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    0.8453   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -1.1096    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.0084    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.0359   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.7483    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    1.0085    0.6320 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
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

3D SDF for HMDB0031431 (Dipropyl sulfide)


  Mrv0541 05061305562D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    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
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   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  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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>
HMDB0031431

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSCCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
ZERULLAPCVRMCO-UHFFFAOYSA-N

> <FORMULA>
C6H14S

> <MOLECULAR_WEIGHT>
118.24

> <EXACT_MASS>
118.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.491905883938845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(propylsulfanyl)propane

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.774684272333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.5353

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di-N-propylsulfide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031431 (Dipropyl sulfide)

HMDB0031431
     RDKit          3D
Dipropyl sulfide
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4019    0.4345   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -0.7239    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -0.7402   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.8033    0.4875 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    0.9318   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -0.0844    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    0.0603    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.0731   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    0.8278    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    1.2175   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.6801    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.6096    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.6322    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -0.8521   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    1.9340    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    0.8453   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -1.1096    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.0084    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.0359   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.7483    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    1.0085    0.6320 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
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

PDB for HMDB0031431 (Dipropyl sulfide)

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      -3.644   2.104   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      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    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 HMDB0031431 (Dipropyl sulfide)

COMPND    HMDB0031431
HETATM    1  C1  UNL     1       3.402   0.434  -0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.639  -0.724   0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.193  -0.740  -0.035  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.424   0.803   0.488  1.00  0.00           S  
HETATM    5  C4  UNL     1      -1.295   0.932  -0.017  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.179  -0.084   0.675  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.618   0.060   0.218  1.00  0.00           C  
HETATM    8  H1  UNL     1       4.014   0.073  -0.965  1.00  0.00           H  
HETATM    9  H2  UNL     1       4.081   0.828   0.654  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.702   1.217  -0.466  1.00  0.00           H  
HETATM   11  H4  UNL     1       3.148  -1.680   0.178  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.655  -0.610   1.578  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.677  -1.632   0.367  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.244  -0.852  -1.123  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.659   1.934   0.298  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.455   0.845  -1.102  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.861  -1.110   0.343  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.171   0.008   1.763  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.702   0.036  -0.902  1.00  0.00           H  
HETATM   20  H13 UNL     1      -4.243  -0.748   0.633  1.00  0.00           H  
HETATM   21  H14 UNL     1      -3.996   1.008   0.632  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   15   16
CONECT    6    7   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0031431 (Dipropyl sulfide)

CCCSCCC
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INCHI for HMDB0031431 (Dipropyl sulfide)

InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dipropyl sulphideGenerator
1,1'-Thiobis-propaneHMDB
1,1'-ThiobispropaneHMDB, MeSH
1-(Propylsulfanyl)propaneHMDB
3,3'-Bis(benzylamino)-3,3'-dioxo-dipropylsulfideHMDB
3,3'-Thiobis(N-benzylpropanamide)HMDB
4-ThiaheptaneHMDB
Di-N-propyl sulfideHMDB
Dipropyl thioetherHMDB
N-Propyl sulfideHMDB
N-Propyl-sulfideHMDB
Propyl monosulfideHMDB
Propyl sulfideHMDB
1-(Propylsulphanyl)propaneGenerator
Dipropyl sulfideMeSH
Chemical FormulaC6H14S
Average Molecular Weight118.24
Monoisotopic Molecular Weight118.081621138
IUPAC Name1-(propylsulfanyl)propane
Traditional Namedi-N-propylsulfide
CAS Registry Number111-47-7
SMILES
CCCSCCC
InChI Identifier
InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
InChI KeyZERULLAPCVRMCO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • 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 Point-102.5 °CNot Available
Boiling Point142.00 to 143.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility351.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.015 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.065 g/LALOGPS
logP3.28ALOGPS
logP2.77ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.54 m³·mol⁻¹ChemAxon
Polarizability15.49 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]+124.68431661259
DarkChem[M-H]-120.40731661259
DeepCCS[M+H]+131.52230932474
DeepCCS[M-H]-129.53530932474
DeepCCS[M-2H]-165.01330932474
DeepCCS[M+Na]+139.70830932474
AllCCS[M+H]+127.332859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-138.632859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-147.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dipropyl sulfideCCCSCCC1063.1Standard polar33892256
Dipropyl sulfideCCCSCCC844.2Standard non polar33892256
Dipropyl sulfideCCCSCCC890.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dipropyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-fff296cac334cf7be0472017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dipropyl sulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dipropyl sulfide 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 - Dipropyl sulfide 10V, Positive-QTOFsplash10-014i-4900000000-531cf4de1510fd21db642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 20V, Positive-QTOFsplash10-00mo-9200000000-c9303c46131684c750982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 40V, Positive-QTOFsplash10-0006-9000000000-34c931a14b75258a36ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 10V, Negative-QTOFsplash10-014i-4900000000-07cbb53c30850d4a3d282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 20V, Negative-QTOFsplash10-016r-9600000000-554ea5de5fe5e0d7a4b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 40V, Negative-QTOFsplash10-003r-9000000000-73bde0a7d34895fa24262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 10V, Positive-QTOFsplash10-000i-9100000000-78d20aa8165492f7059d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 20V, Positive-QTOFsplash10-004i-9000000000-9771eaae4316c88e74672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 40V, Positive-QTOFsplash10-002g-9000000000-de7b216ea01e78c7c42e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 10V, Negative-QTOFsplash10-014i-0900000000-6fed759af7f5ba5fe6c92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 20V, Negative-QTOFsplash10-00di-9000000000-6ba7b0193ed0d1ba63402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl sulfide 40V, Negative-QTOFsplash10-004i-9000000000-e05038a436dca981833b2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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 IDFDB003594
KNApSAcK IDNot Available
Chemspider ID7827
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8118
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .