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Showing metabocard for Dipropyl trisulfide (HMDB0032825)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:04 UTC
Update Date2023-02-21 17:22:40 UTC
HMDB IDHMDB0032825
Secondary Accession Numbers
  • HMDB32825
Metabolite Identification
Common NameDipropyl trisulfide
DescriptionDipropyl 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). Dipropyl trisulfide is a garlic, green, and onion tasting compound. Dipropyl trisulfide has been detected, but not quantified in, several different foods, such as allia (Allium), garden onions (Allium cepa), garden onion (var.), welsh onions (Allium fistulosum), and red onion. This could make dipropyl trisulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dipropyl trisulfide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032825 (Dipropyl trisulfide)

  Mrv0541 05061306442D          

  9  8  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -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
    2.6368   -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
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 S   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  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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032825 (Dipropyl trisulfide)

HMDB0032825
     RDKit          3D
Dipropyl trisulfide
 23 22  0  0  0  0  0  0  0  0999 V2000
   -5.0228   -0.0601    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -0.6167    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2983    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.3134    1.1029 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    1.0792    0.4419 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.3781   -1.4467 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.7034   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.2229   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.5211   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    0.0546   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506   -0.7248    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938    0.9571    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -1.6439    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -0.5597    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    0.4168   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    1.3204    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -1.1522   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.4886   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    1.0404   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.7549    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.0140   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -0.4520    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -1.5760   -0.4967 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0032825 (Dipropyl trisulfide)

  Mrv0541 05061306442D          

  9  8  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -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
    2.6368   -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
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 S   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  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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032825

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSSSCCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
GAZXPZNJTZIGBO-UHFFFAOYSA-N

> <FORMULA>
C6H14S3

> <MOLECULAR_WEIGHT>
182.37

> <EXACT_MASS>
182.025762518

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.584333775289743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dipropyltrisulfane

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.6516664396666663

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.3926

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisulfide, dipropyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032825 (Dipropyl trisulfide)

HMDB0032825
     RDKit          3D
Dipropyl trisulfide
 23 22  0  0  0  0  0  0  0  0999 V2000
   -5.0228   -0.0601    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -0.6167    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2983    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.3134    1.1029 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    1.0792    0.4419 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.3781   -1.4467 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.7034   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.2229   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.5211   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    0.0546   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506   -0.7248    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938    0.9571    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -1.6439    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -0.5597    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    0.4168   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    1.3204    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -1.1522   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.4886   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    1.0404   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.7549    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.0140   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -0.4520    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -1.5760   -0.4967 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0032825 (Dipropyl 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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.922  -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       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -0.413  -2.667   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       2.255  -2.667   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       0.921  -1.897   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    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0032825 (Dipropyl trisulfide)

COMPND    HMDB0032825
HETATM    1  C1  UNL     1      -5.023  -0.060   0.344  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.723  -0.617   0.885  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.588   0.298   0.484  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.992  -0.313   1.103  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.471   1.079   0.442  1.00  0.00           S  
HETATM    6  S3  UNL     1       1.150   0.378  -1.447  1.00  0.00           S  
HETATM    7  C4  UNL     1       2.575  -0.703  -1.090  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.658   0.223  -0.531  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.918  -0.521  -0.178  1.00  0.00           C  
HETATM   10  H1  UNL     1      -4.985   0.055  -0.742  1.00  0.00           H  
HETATM   11  H2  UNL     1      -5.851  -0.725   0.670  1.00  0.00           H  
HETATM   12  H3  UNL     1      -5.194   0.957   0.771  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.583  -1.644   0.516  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.803  -0.560   1.993  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.574   0.417  -0.600  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.719   1.320   0.931  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.982  -1.152  -2.020  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.342  -1.489  -0.373  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.860   1.040  -1.281  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.315   0.755   0.380  1.00  0.00           H  
HETATM   21  H12 UNL     1       5.766   0.014  -0.677  1.00  0.00           H  
HETATM   22  H13 UNL     1       5.159  -0.452   0.918  1.00  0.00           H  
HETATM   23  H14 UNL     1       4.837  -1.576  -0.497  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0032825 (Dipropyl trisulfide)

CCCSSSCCC
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INCHI for HMDB0032825 (Dipropyl trisulfide)

InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dipropyl trisulphideGenerator
1,3-DipropyltrisulfaneHMDB
4,5,6-TrithianonaneHMDB
Di-N-propyl trisulfideHMDB
FEMA 3276HMDB
Propyl trisulfideHMDB
Trisulfide, dipropylHMDB
DipropyltrisulphaneGenerator
Dipropyl trisulfideMeSH
Chemical FormulaC6H14S3
Average Molecular Weight182.37
Monoisotopic Molecular Weight182.025762518
IUPAC Namedipropyltrisulfane
Traditional Nametrisulfide, dipropyl
CAS Registry Number6028-61-1
SMILES
CCCSSSCCC
InChI Identifier
InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3
InChI KeyGAZXPZNJTZIGBO-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 applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point86.00 to 89.00 °C. @ 1.50 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.964 (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 IDFDB010801
KNApSAcK IDC00055803
Chemspider ID21008
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22383
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021251
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.. .