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Showing metabocard for Di-2-propenyl disulfide, 9CI (HMDB0033966)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:26 UTC
Update Date2023-02-21 17:23:49 UTC
HMDB IDHMDB0033966
Secondary Accession Numbers
  • HMDB33966
Metabolite Identification
Common NameDi-2-propenyl disulfide, 9CI
DescriptionDi-2-propenyl disulfide, also known as allyl disulfide or 3,3'-disulfanediylbis(prop-1-ene), 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 disulfide is possibly neutral. An organic disulfide where the organic group specified is allyl. Di-2-propenyl disulfide has been detected, but not quantified, in soft-necked garlics. This could make di-2-propenyl disulfide a potential biomarker for the consumption of these foods.
Structure
Data?1677000229
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033966 (Di-2-propenyl disulfide, 9CI)


  Mrv1652305271900082D          

  8  7  0  0  0  0            999 V2000
    0.0410    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    2.6220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    2.4085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
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3D MOL for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

HMDB0033966
     RDKit          3D
Di-2-propenyl disulfide, 9CI
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6698   -0.4817   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.6044   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.1824    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.2165    1.6651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -0.7909    1.8546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -1.2956    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.4598   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    0.3352   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -0.9751    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -0.8574   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.1158   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    2.2599    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    0.7360    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.3692    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -1.0964   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -0.4807    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.3802   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    0.9762   -1.3512 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  2  3
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0033966 (Di-2-propenyl disulfide, 9CI)


  Mrv1652305271900082D          

  8  7  0  0  0  0            999 V2000
    0.0410    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    2.6220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    2.4085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033966

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
PFRGXCVKLLPLIP-UHFFFAOYSA-N

> <FORMULA>
C6H10S2

> <MOLECULAR_WEIGHT>
146.274

> <EXACT_MASS>
146.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.396070092553337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(prop-2-en-1-yldisulfanyl)prop-1-ene

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.761106843333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.417

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
garlicin

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

HMDB0033966
     RDKit          3D
Di-2-propenyl disulfide, 9CI
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6698   -0.4817   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.6044   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.1824    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.2165    1.6651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -0.7909    1.8546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -1.2956    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.4598   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    0.3352   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -0.9751    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -0.8574   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.1158   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    2.2599    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    0.7360    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.3692    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -1.0964   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -0.4807    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.3802   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    0.9762   -1.3512 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  2  3
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.077   3.805   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.166   4.894   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       2.653   4.496   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       3.742   5.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.411   4.204   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.229   5.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.318   6.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.500   3.115   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    1    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

COMPND    HMDB0033966
HETATM    1  C1  UNL     1       2.670  -0.482  -0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.915   0.604  -0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.688   1.182   1.206  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.046   1.217   1.665  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.726  -0.791   1.855  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.349  -1.296   0.213  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.544  -0.460  -0.046  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.552   0.335  -1.104  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.134  -0.975   0.515  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.802  -0.857  -1.324  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.440   1.116  -0.983  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.013   2.260   1.102  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.347   0.736   1.965  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.661  -2.369   0.224  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.616  -1.096  -0.577  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.410  -0.481   0.602  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.707   0.380  -1.771  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.400   0.976  -1.351  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6
CONECT    6    7   14   15
CONECT    7    8    8   16
CONECT    8   17   18
END
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SMILES for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

C=CCSSCC=C
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INCHI for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Propenyl disulphideChEBI
3,3'-Disulfanediylbis(prop-1-ene)ChEBI
3,3'-Dithiobis(prop-1-ene)ChEBI
3-(Allyldisulfanyl)-1-propeneChEBI
4,5-Dithia-1,7-octadieneChEBI
Allyl disulfideChEBI
Diallyl disulphideChEBI
2-Propenyl disulfideGenerator
3,3'-Disulphanediylbis(prop-1-ene)Generator
3-(Allyldisulphanyl)-1-propeneGenerator
Allyl disulphideGenerator
Diallyl disulfideGenerator
Di-2-propenyl disulphide, 9ciGenerator
FEMA 2028HMDB
Garlicin?HMDB
AllitinHMDB
GarlicinHMDB
Allyll disulfideHMDB
1,2-(2-Propenyl)-disulphaneHMDB
Chemical FormulaC6H10S2
Average Molecular Weight146.274
Monoisotopic Molecular Weight146.0223917
IUPAC Name3-(prop-2-en-1-yldisulfanyl)prop-1-ene
Traditional Namegarlicin
CAS Registry Number2179-57-9
SMILES
C=CCSSCC=C
InChI Identifier
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyPFRGXCVKLLPLIP-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
  • Dialkyldisulfide
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point138.00 to 139.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility71.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.500 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.74ALOGPS
logP2.76ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.42 m³·mol⁻¹ChemAxon
Polarizability16.4 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]+130.55731661259
DarkChem[M-H]-125.84531661259
DeepCCS[M+H]+132.14830932474
DeepCCS[M-H]-130.00930932474
DeepCCS[M-2H]-165.52430932474
DeepCCS[M+Na]+140.21330932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.632859911
AllCCS[M-H]-132.132859911
AllCCS[M+Na-2H]-135.232859911
AllCCS[M+HCOO]-138.832859911

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. 4.34 minutes32390414
Predicted by Siyang on May 30, 202215.5863 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.54 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid95.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1974.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid579.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid218.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid403.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid221.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid504.7 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 Acid656.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)151.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1343.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid552.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1194.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid426.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid416.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate517.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA492.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water93.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Di-2-propenyl disulfide, 9CIC=CCSSCC=C1489.2Standard polar33892256
Di-2-propenyl disulfide, 9CIC=CCSSCC=C1060.2Standard non polar33892256
Di-2-propenyl disulfide, 9CIC=CCSSCC=C1077.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Di-2-propenyl disulfide, 9CI EI-B (Non-derivatized)splash10-0006-9000000000-4339fab2bebf0f0edead2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Di-2-propenyl disulfide, 9CI EI-B (Non-derivatized)splash10-0006-9000000000-4339fab2bebf0f0edead2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl disulfide, 9CI GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-3c9e908cce8cd1e879b12017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl disulfide, 9CI GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-42fd8ee78e535ee254d12015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 10V, Positive-QTOFsplash10-0002-3900000000-9c371e3186390c01f0012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 20V, Positive-QTOFsplash10-006x-9400000000-b59d5745fd0de15330c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 40V, Positive-QTOFsplash10-0096-9000000000-19b665839042f6ee1fe92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 10V, Negative-QTOFsplash10-0002-1900000000-8ce4d0f7b3fe00f0be042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 20V, Negative-QTOFsplash10-00di-9100000000-b1cb4486db4015ba60512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 40V, Negative-QTOFsplash10-0fdx-9200000000-c21f3e04b48075ba35b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 10V, Negative-QTOFsplash10-03di-9200000000-405bb2d5265314dcf9402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 20V, Negative-QTOFsplash10-00di-9000000000-f1b1fa16e4f4df7e897a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 40V, Negative-QTOFsplash10-02mi-9000000000-3ad51ebb7ed9cc9fe39b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 10V, Positive-QTOFsplash10-0udi-5900000000-ad48a60217abba68e11d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 20V, Positive-QTOFsplash10-006x-9100000000-cae86b0a41c4ddeda9f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl disulfide, 9CI 40V, Positive-QTOFsplash10-000f-9000000000-8f43dc3308ac3b6182452021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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 IDFDB003529
KNApSAcK IDC00001243
Chemspider ID15730
KEGG Compound IDC08369
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiallyl_disulfide
METLIN IDNot Available
PubChem Compound16590
PDB IDNot Available
ChEBI ID4488
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002791
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.. .