Hmdb loader

Showing metabocard for Di-2-propenyl tetrasulfide (HMDB0033202)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:51 UTC
Update Date2023-02-21 17:23:14 UTC
HMDB IDHMDB0033202
Secondary Accession Numbers
  • HMDB33202
Metabolite Identification
Common NameDi-2-propenyl tetrasulfide
DescriptionDi-2-propenyl tetrasulfide, also known as diallyltetrasulfide, 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 tetrasulfide is a strong, garlic, and onion tasting compound. Di-2-propenyl tetrasulfide has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), red onion, garlics (Allium sativum), allia (Allium), and garden onion (var.). This could make di-2-propenyl tetrasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl tetrasulfide.
Structure
Data?1677000194
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033202 (Di-2-propenyl tetrasulfide)


  Mrv0541 05061306592D          

 10  9  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    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
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033202 (Di-2-propenyl tetrasulfide)

HMDB0033202
     RDKit          3D
Di-2-propenyl tetrasulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -4.1718    1.5807    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.8462    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    0.1818    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    0.7720    0.3033 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    0.0857    2.1717 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.8109    1.8481 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -1.5284    1.4047 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.3372   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.0793   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.0734   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273    2.0749    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    1.6933   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.7612    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -0.9050    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.4471   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -2.2116   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.2213   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.8565   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    0.8887   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.0212   -2.3063 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  2  3
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0033202 (Di-2-propenyl tetrasulfide)


  Mrv0541 05061306592D          

 10  9  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    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
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033202

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCSSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
RMKCQUWJDRTEHE-UHFFFAOYSA-N

> <FORMULA>
C6H10S4

> <MOLECULAR_WEIGHT>
210.404

> <EXACT_MASS>
209.96653308

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.565259788257425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.9499039306666663

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
56.9286

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033202 (Di-2-propenyl tetrasulfide)

HMDB0033202
     RDKit          3D
Di-2-propenyl tetrasulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -4.1718    1.5807    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.8462    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    0.1818    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    0.7720    0.3033 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    0.0857    2.1717 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.8109    1.8481 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -1.5284    1.4047 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.3372   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.0793   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.0734   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273    2.0749    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    1.6933   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.7612    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -0.9050    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.4471   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -2.2116   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.2213   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.8565   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    0.8887   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.0212   -2.3063 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  2  3
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

PDB for HMDB0033202 (Di-2-propenyl tetrasulfide)

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       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       5.184  -0.564   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       9.185  -1.334   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       6.517  -1.334   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       7.851  -0.564   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   10                                                       
CONECT   10    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0033202 (Di-2-propenyl tetrasulfide)

COMPND    HMDB0033202
HETATM    1  C1  UNL     1      -4.172   1.581   0.798  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.133   0.846   1.161  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.258   0.182   0.154  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.542   0.772   0.303  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.195   0.086   2.172  1.00  0.00           S  
HETATM    6  S3  UNL     1       1.094  -1.811   1.848  1.00  0.00           S  
HETATM    7  S4  UNL     1       3.126  -1.528   1.405  1.00  0.00           S  
HETATM    8  C4  UNL     1       3.488  -1.337  -0.333  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.909  -0.079  -0.879  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.030  -0.073  -1.871  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.827   2.075   1.478  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.380   1.693  -0.262  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.962   0.761   2.244  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.327  -0.905   0.309  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.649   0.447  -0.849  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.207  -2.212  -0.930  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.604  -1.221  -0.433  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.215   0.856  -0.456  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.665   0.889  -2.200  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.717  -1.021  -2.306  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8
CONECT    8    9   16   17
CONECT    9   10   10   18
CONECT   10   19   20
END
Download

SMILES for HMDB0033202 (Di-2-propenyl tetrasulfide)

C=CCSSSSCC=C
Download

INCHI for HMDB0033202 (Di-2-propenyl tetrasulfide)

InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Di-2-propenyl tetrasulphideGenerator
DiallyltetrasulfideMeSH
1,4-DiallyltetrasulfaneHMDB
4,5,6,7-Tetrathia-1,9-decadieneHMDB
Allyl tetrasulfide, 8ciHMDB
DATSHMDB
Dially tetrasulfideHMDB
Diallyl tetrasulfideHMDB
Diallyl tetrasulphideHMDB
Tetrasulfide, di-2-propenylHMDB
Bis(prop-2-en-1-yl)tetrasulphaneGenerator
Chemical FormulaC6H10S4
Average Molecular Weight210.404
Monoisotopic Molecular Weight209.96653308
IUPAC Namebis(prop-2-en-1-yl)tetrasulfane
Traditional Namebis(prop-2-en-1-yl)tetrasulfane
CAS Registry Number2444-49-7
SMILES
C=CCSSSSCC=C
InChI Identifier
InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyRMKCQUWJDRTEHE-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point279.00 to 280.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility34.91 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.931 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP2.6ALOGPS
logP3.95ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.93 m³·mol⁻¹ChemAxon
Polarizability21.57 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
DarkChem[M+H]+146.47931661259
DarkChem[M-H]-141.76831661259
DeepCCS[M+H]+139.21430932474
DeepCCS[M-H]-136.96630932474
DeepCCS[M-2H]-172.66130932474
DeepCCS[M+Na]+147.73430932474
AllCCS[M+H]+136.932859911
AllCCS[M+H-H2O]+133.532859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-136.832859911
AllCCS[M+Na-2H]-138.832859911
AllCCS[M+HCOO]-141.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.59 minutes32390414
Predicted by Siyang on May 30, 202217.3291 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.95 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid95.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1912.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid567.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid207.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid393.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid210.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid508.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid500.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)95.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1378.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid570.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1151.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid436.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid400.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate496.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA466.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water72.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Di-2-propenyl tetrasulfideC=CCSSSSCC=C2175.9Standard polar33892256
Di-2-propenyl tetrasulfideC=CCSSSSCC=C1521.9Standard non polar33892256
Di-2-propenyl tetrasulfideC=CCSSSSCC=C1487.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl tetrasulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-f84aaf8493d9cbb5cf8b2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl tetrasulfide 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 tetrasulfide 10V, Positive-QTOFsplash10-03di-5490000000-c027daf3efac29cdbbfa2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 20V, Positive-QTOFsplash10-00di-9610000000-61fa2d25be887bd81cf72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 40V, Positive-QTOFsplash10-0006-9100000000-435255ae970f43b097e12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 10V, Negative-QTOFsplash10-0a4i-5890000000-d5ff6a742a873f36b4ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 20V, Negative-QTOFsplash10-00di-9510000000-da7495c0a50691283d492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 40V, Negative-QTOFsplash10-0fsu-9700000000-ef81d51bf6ab7316cba42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 10V, Negative-QTOFsplash10-0gvt-9800000000-f00d869e8582923da4192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 20V, Negative-QTOFsplash10-03di-9000000000-fe927f3262b47bd938922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 40V, Negative-QTOFsplash10-02ta-9000000000-29daaaf3166f8605485c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 10V, Positive-QTOFsplash10-0uk9-6900000000-1be467cdc57c54f4b9532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 20V, Positive-QTOFsplash10-00di-9200000000-c015770e10927df0d0a42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl tetrasulfide 40V, Positive-QTOFsplash10-03k9-9100000000-293a186bf29e4ad5ff442021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB011214
KNApSAcK IDC00054966
Chemspider ID68077
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75552
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1582941
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.. .