Record Information
Version1.0
Creation date2010-04-08 22:05:41 UTC
Update date2018-01-23 18:57:02 UTC
Primary IDFDB003168
Secondary Accession Numbers
  • FDB003586
Chemical Information
FooDB NameAllitridin
DescriptionAllitridin, also known as DATS or allyl 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). Allitridin is possibly neutral. Allitridin has been detected, but not quantified in, soft-necked garlics. This could make allitridin a potential biomarker for the consumption of these foods.
CAS Number2050-87-5
Structure
Thumb
Synonyms
SynonymSource
(CH2=CHCH2S)2SChEBI
Allyl trisulfideChEBI
DATSChEBI
Di-2-propenyl trisulfideChEBI
Allyl trisulphideGenerator
Di-2-propenyl trisulphideGenerator
1,3-DiallyltrisulfaneHMDB
4,5,6-Trithia-1,8-nonadieneHMDB
AllitridumHMDB
Allyl trisulfide, 8ciHMDB
DasuansuHMDB
DATHMDB
Diallyl trisulfideHMDB
Diallyl trisulphideHMDB
DiallyltrisulfideHMDB
FEMA 3265HMDB
Prop-2-enyl prop-2-enylthio disulfideHMDB
Trisulfide, di-2-propenylHMDB
Trisulfide, di-2-propenyl (9ci)HMDB
AllitridiHMDB
AllitridinMeSH
Allyl trisulfide, 8CIdb_source
Trisulfide, di-2-propenyl (9CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.078 g/LALOGPS
logP2.74ALOGPS
logP3.36ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.17 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H10S3
IUPAC namebis(prop-2-en-1-yl)trisulfane
InChI IdentifierInChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyUBAXRAHSPKWNCX-UHFFFAOYSA-N
Isomeric SMILESC=CCSSSCC=C
Average Molecular Weight178.339
Monoisotopic Molecular Weight177.99446239
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 40.41%; H 5.65%; S 53.94%DFC
Melting PointNot Available
Boiling PointBp0.07 66-67°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 1.09DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-dbd693c16190f794629eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4900000000-d79fee8148d306b41d20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-ec53892ad49b35ea6d5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ac681e68681002c545e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-fb56ca85aaa80f27a46dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9500000000-093de357f96e5877205fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-9400000000-dbf70002cb676148331dView in MoNA
ChemSpider ID15481
ChEMBL IDCHEMBL123040
KEGG Compound IDNot Available
Pubchem Compound ID16315
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31154
CRC / DFC (Dictionary of Food Compounds) IDCRX30-C:CRX30-C
EAFUS ID874
Dr. Duke IDDIALLYL-TRISULFIDE|ALLYL-TRISULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1018581
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
amebicide33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti aggregantDUKE
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti cancer35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti cryptococcicDUKE
anti fertilityDUKE
anti flu22587 A substance that destroys or inhibits replication of viruses.DUKE
anti giardialDUKE
anti herpetic22587 A substance that destroys or inhibits replication of viruses.DUKE
anti meningitic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
anti pneumonic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti staphylococcic33282 A substance that kills or slows the growth of bacteria.DUKE
anti trypanosomic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
antitumor35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti viral22587 A substance that destroys or inhibits replication of viruses.DUKE
apoptoticDUKE
hypocholesterolemicDUKE
hypoglycemic35526 A drug which lowers the blood glucose level.DUKE
insecticide24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
Insectiphile24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
larvicideDUKE
lipolyticDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
protisticideDUKE
spermicideDUKE
trypanosomastatDUKE
platelet aggregation inhibitor50427 A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.CHEBI
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).