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Showing metabocard for Dipropyl tetrasulfide (HMDB0302187)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:21:38 UTC
Update Date2021-09-23 15:21:38 UTC
HMDB IDHMDB0302187
Secondary Accession NumbersNone
Metabolite Identification
Common NameDipropyl tetrasulfide
DescriptionMethylpropyl tetrasulfide, also known as 14-dipropyltetrasulfane, is a member of the class of compounds known as sulfenyl compounds. Sulfenyl compounds are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Methylpropyl tetrasulfide can be found in garden onion, which makes methylpropyl tetrasulfide a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302187 (Dipropyl tetrasulfide)


  Mrv0541 02241221092D          

 10  9  0  0  0  0            999 V2000
    6.5704   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    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  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0302187 (Dipropyl tetrasulfide)

HMDB0302187
     RDKit          3D
Dipropyl tetrasulfide
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.5834    0.9617   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -0.4029    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -1.4540    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -1.1334    1.0414 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.3497    0.2163 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -0.5141   -1.0711 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -1.0579   -0.0539 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    0.1743    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -0.2644   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    0.9070   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    1.6440    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    1.3796   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    1.0931   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -0.7510   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -0.4022    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.5557   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -2.4528    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    0.6341    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    1.0457   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -1.0483    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.6971   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    1.5501    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615    0.5142   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    1.4803   -1.2545 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
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0302187 (Dipropyl tetrasulfide)


  Mrv0541 02241221092D          

 10  9  0  0  0  0            999 V2000
    6.5704   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    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  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302187

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSSSSCCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
GJKGKILUTIBVOI-UHFFFAOYSA-N

> <FORMULA>
C6H14S4

> <MOLECULAR_WEIGHT>
214.435

> <EXACT_MASS>
213.997833208

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.978247301026574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dipropyltetrasulfane

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
4.2460649833333335

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.1484

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipropyltetrasulfane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302187 (Dipropyl tetrasulfide)

HMDB0302187
     RDKit          3D
Dipropyl tetrasulfide
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.5834    0.9617   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -0.4029    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -1.4540    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -1.1334    1.0414 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.3497    0.2163 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -0.5141   -1.0711 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -1.0579   -0.0539 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    0.1743    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -0.2644   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    0.9070   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    1.6440    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    1.3796   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    1.0931   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -0.7510   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -0.4022    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.5557   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -2.4528    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    0.6341    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    1.0457   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -1.0483    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.6971   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    1.5501    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615    0.5142   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    1.4803   -1.2545 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
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0302187 (Dipropyl tetrasulfide)

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  S   UNK     0      12.265  -4.001   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      10.931  -4.771   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       9.597  -4.001   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       8.264  -4.771   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.263  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0302187 (Dipropyl tetrasulfide)

COMPND    HMDB0302187
HETATM    1  C1  UNL     1       4.583   0.962  -0.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.977  -0.403   0.169  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.904  -1.454   0.081  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.448  -1.133   1.041  1.00  0.00           S  
HETATM    5  S2  UNL     1       1.169   0.350   0.216  1.00  0.00           S  
HETATM    6  S3  UNL     1      -0.285  -0.514  -1.071  1.00  0.00           S  
HETATM    7  S4  UNL     1      -2.044  -1.058  -0.054  1.00  0.00           S  
HETATM    8  C4  UNL     1      -3.309   0.174   0.015  1.00  0.00           C  
HETATM    9  C5  UNL     1      -4.680  -0.264  -0.435  1.00  0.00           C  
HETATM   10  C6  UNL     1      -5.646   0.907  -0.298  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.629   1.644   0.665  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.298   1.380  -0.999  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.589   1.093  -0.666  1.00  0.00           H  
HETATM   14  H4  UNL     1       5.821  -0.751  -0.504  1.00  0.00           H  
HETATM   15  H5  UNL     1       5.362  -0.402   1.229  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.590  -1.556  -0.995  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.306  -2.453   0.347  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.343   0.634   1.014  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.021   1.046  -0.675  1.00  0.00           H  
HETATM   20  H10 UNL     1      -5.055  -1.048   0.296  1.00  0.00           H  
HETATM   21  H11 UNL     1      -4.698  -0.697  -1.439  1.00  0.00           H  
HETATM   22  H12 UNL     1      -5.298   1.550   0.535  1.00  0.00           H  
HETATM   23  H13 UNL     1      -6.662   0.514  -0.040  1.00  0.00           H  
HETATM   24  H14 UNL     1      -5.638   1.480  -1.255  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8
CONECT    8    9   18   19
CONECT    9   10   20   21
CONECT   10   22   23   24
END
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SMILES for HMDB0302187 (Dipropyl tetrasulfide)

CCCSSSSCCC
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INCHI for HMDB0302187 (Dipropyl tetrasulfide)

InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DipropyltetrasulphaneGenerator
14-DipropyltetrasulfaneChEMBL
14-DipropyltetrasulphaneGenerator
Methylpropyl tetrasulphideGenerator
DipropyltetrasulfideMeSH
Chemical FormulaC6H14S4
Average Molecular Weight214.435
Monoisotopic Molecular Weight213.997833208
IUPAC Namedipropyltetrasulfane
Traditional Namedipropyltetrasulfane
CAS Registry NumberNot Available
SMILES
CCCSSSSCCC
InChI Identifier
InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3
InChI KeyGJKGKILUTIBVOI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfenyl compounds
Sub ClassNot Available
Direct ParentSulfenyl compounds
Alternative Parents
Substituents
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP3.35ALOGPS
logP4.25ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.15 m³·mol⁻¹ChemAxon
Polarizability22.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+141.63832859911
AllCCS[M+H-H2O]+138.40332859911
AllCCS[M+Na]+145.50232859911
AllCCS[M+NH4]+144.63932859911
AllCCS[M-H]-149.25932859911
AllCCS[M+Na-2H]-151.73532859911
AllCCS[M+HCOO]-154.51432859911
DeepCCS[M+H]+140.06230932474
DeepCCS[M-H]-137.80830932474
DeepCCS[M-2H]-173.80630932474
DeepCCS[M+Na]+148.91230932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dipropyl tetrasulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9200000000-20af8207ef34510d2f8b2017-07-27Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 10V, Positive-QTOFsplash10-014i-5390000000-35aaaafe9694f393f3052016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 20V, Positive-QTOFsplash10-05dl-9610000000-e40a422a21dfc33700752016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 40V, Positive-QTOFsplash10-0006-9100000000-5a04363ca84f0165e9f22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 10V, Negative-QTOFsplash10-03di-5890000000-f5bfdde9bf38ac8525912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 20V, Negative-QTOFsplash10-01t9-9520000000-18e87c9f18ffb359f41f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 40V, Negative-QTOFsplash10-000f-9700000000-e4ac3c44ceab71c519b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 10V, Negative-QTOFsplash10-0gvk-9500000000-ed8f37f36b699e623d1a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 20V, Negative-QTOFsplash10-03di-9000000000-b82ac9da4f302da37e762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 40V, Negative-QTOFsplash10-03dj-9100000000-fe9529cf186b35b07d142021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 10V, Positive-QTOFsplash10-0a4i-5900000000-e19460ee7e72eaf9f5c42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 20V, Positive-QTOFsplash10-004i-9000000000-7f1b8c02600469ebb9fa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipropyl tetrasulfide 40V, Positive-QTOFsplash10-004i-9000000000-e1199a50d05b7a14c78c2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB003595
KNApSAcK IDNot Available
Chemspider ID94145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available