Hmdb loader

Showing metabocard for Di-2-propenyl hexasulfide (HMDB0039460)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:55:38 UTC
Update Date2022-03-07 02:56:12 UTC
HMDB IDHMDB0039460
Secondary Accession Numbers
  • HMDB39460
Metabolite Identification
Common NameDi-2-propenyl hexasulfide
DescriptionDi-2-propenyl hexasulfide belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl hexasulfide has been detected, but not quantified in, several different foods, such as green onion, garden onions (Allium cepa), onion-family vegetables, garden onion (var.), and garlics (Allium sativum). This could make di-2-propenyl hexasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl hexasulfide.
Structure
Data?1563863379
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039460 (Di-2-propenyl hexasulfide)


  Mrv0541 05061311102D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039460 (Di-2-propenyl hexasulfide)

HMDB0039460
     RDKit          3D
Di-2-propenyl hexasulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
    5.6836    0.8099   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -0.4499    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.9641    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    0.3479    0.1496 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.3647    0.3709 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -1.0253   -1.4596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.4843   -2.5011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.7886   -2.1242 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    2.0940   -0.5996 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    1.1451    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    0.1838    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    0.1158   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    1.2156   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    1.5020   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -1.1509    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -1.7082   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -1.4800    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    1.8961    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.6183    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968   -0.4644    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191   -0.5711   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2681    0.7614   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 11  1  0
 11 12  2  3
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0039460 (Di-2-propenyl hexasulfide)


  Mrv0541 05061311102D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039460

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCSSSSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S6/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
RUEMHHSAZHTSOK-UHFFFAOYSA-N

> <FORMULA>
C6H10S6

> <MOLECULAR_WEIGHT>
274.534

> <EXACT_MASS>
273.91067446

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.361715661904654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(prop-2-en-1-yl)hexasulfane

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
5.138701018

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.4402

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(prop-2-en-1-yl)hexasulfane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039460 (Di-2-propenyl hexasulfide)

HMDB0039460
     RDKit          3D
Di-2-propenyl hexasulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
    5.6836    0.8099   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -0.4499    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.9641    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    0.3479    0.1496 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.3647    0.3709 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -1.0253   -1.4596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.4843   -2.5011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.7886   -2.1242 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    2.0940   -0.5996 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    1.1451    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    0.1838    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    0.1158   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    1.2156   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    1.5020   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -1.1509    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -1.7082   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -1.4800    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    1.8961    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.6183    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968   -0.4644    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191   -0.5711   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2681    0.7614   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 11  1  0
 11 12  2  3
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0039460 (Di-2-propenyl hexasulfide)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0      12.622   2.667   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       7.287   2.667   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       8.621   3.437   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       9.955   2.667   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   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0039460 (Di-2-propenyl hexasulfide)

COMPND    HMDB0039460
HETATM    1  C1  UNL     1       5.684   0.810  -0.055  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.435  -0.450   0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.051  -0.964   0.359  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.825   0.348   0.150  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.848  -0.365   0.371  1.00  0.00           S  
HETATM    6  S3  UNL     1       0.014  -1.025  -1.460  1.00  0.00           S  
HETATM    7  S4  UNL     1      -0.972   0.484  -2.501  1.00  0.00           S  
HETATM    8  S5  UNL     1      -2.953   0.789  -2.124  1.00  0.00           S  
HETATM    9  S6  UNL     1      -3.494   2.094  -0.600  1.00  0.00           S  
HETATM   10  C4  UNL     1      -3.629   1.145   0.956  1.00  0.00           C  
HETATM   11  C5  UNL     1      -4.766   0.184   0.862  1.00  0.00           C  
HETATM   12  C6  UNL     1      -5.497   0.116  -0.231  1.00  0.00           C  
HETATM   13  H1  UNL     1       6.671   1.216  -0.174  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.853   1.502  -0.158  1.00  0.00           H  
HETATM   15  H3  UNL     1       6.251  -1.151   0.308  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.894  -1.708  -0.453  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.953  -1.480   1.329  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.892   1.896   1.739  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.691   0.618   1.160  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.997  -0.464   1.691  1.00  0.00           H  
HETATM   21  H9  UNL     1      -6.319  -0.571  -0.314  1.00  0.00           H  
HETATM   22  H10 UNL     1      -5.268   0.761  -1.059  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8
CONECT    8    9
CONECT    9   10
CONECT   10   11   18   19
CONECT   11   12   12   20
CONECT   12   21   22
END
Download

SMILES for HMDB0039460 (Di-2-propenyl hexasulfide)

C=CCSSSSSSCC=C
Download

INCHI for HMDB0039460 (Di-2-propenyl hexasulfide)

InChI=1S/C6H10S6/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-6H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Di-2-propenyl hexasulphideGenerator
4,5,6,7,8,9-Hexathia-1,11-dodecadieneHMDB
Allyl hexasulfideHMDB
Diallyl hexasulfideHMDB
Bis(prop-2-en-1-yl)hexasulphaneGenerator
Chemical FormulaC6H10S6
Average Molecular Weight274.534
Monoisotopic Molecular Weight273.91067446
IUPAC Namebis(prop-2-en-1-yl)hexasulfane
Traditional Namebis(prop-2-en-1-yl)hexasulfane
CAS Registry Number137443-18-6
SMILES
C=CCSSSSSSCC=C
InChI Identifier
InChI=1S/C6H10S6/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyRUEMHHSAZHTSOK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Indirect biological roleBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point76.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point470.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility15.55 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.051 g/LALOGPS
logP2.26ALOGPS
logP5.14ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity68.44 m³·mol⁻¹ChemAxon
Polarizability26.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+161.66631661259
DarkChem[M-H]-158.84331661259
DeepCCS[M+H]+145.2230932474
DeepCCS[M-H]-142.87530932474
DeepCCS[M-2H]-178.91630932474
DeepCCS[M+Na]+154.17630932474
AllCCS[M+H]+145.332859911
AllCCS[M+H-H2O]+142.532859911
AllCCS[M+NH4]+147.932859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-136.032859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-138.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Di-2-propenyl hexasulfideC=CCSSSSSSCC=C2918.8Standard polar33892256
Di-2-propenyl hexasulfideC=CCSSSSSSCC=C1954.3Standard non polar33892256
Di-2-propenyl hexasulfideC=CCSSSSSSCC=C1906.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl hexasulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9010000000-e1be541d5348f6427b282017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl hexasulfide 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 - Di-2-propenyl hexasulfide 10V, Positive-QTOFsplash10-00di-4290000000-e6b676548f8c8961e8562016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 20V, Positive-QTOFsplash10-00di-9550000000-b7610c64e34b9665b94f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 40V, Positive-QTOFsplash10-006x-9100000000-c176f39e97ac3dd1e1a52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 10V, Negative-QTOFsplash10-00di-4980000000-f21d7298a8f07a0b95482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 20V, Negative-QTOFsplash10-00di-9640000000-97f6739b4b939a0ed2fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 40V, Negative-QTOFsplash10-015m-7920000000-37dfb5f1f9a5c0792ead2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 10V, Positive-QTOFsplash10-0uk9-2920000000-9aaf5dc7fc0d7ff7e7902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 20V, Positive-QTOFsplash10-0fk9-9500000000-e072e24353ab805325c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 40V, Positive-QTOFsplash10-00dl-9000000000-27c5e4945e9abb55c9f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 10V, Negative-QTOFsplash10-0002-9600000000-c220e0d702d5f17103272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 20V, Negative-QTOFsplash10-004i-1900000000-af69843eb8053fdc93532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl hexasulfide 40V, Negative-QTOFsplash10-0002-9100000000-ce0d552d611cc2c7b3932021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019061
KNApSAcK IDC00054837
Chemspider ID8057688
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9882013
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1595261
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.. .