Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2020-02-24 19:10:43 UTC
Primary IDFDB003295
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLenthionine
DescriptionLenthionine belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Lenthionine is possibly neutral. Lenthionine is a mushroom tasting compound. Lenthionine has been detected, but not quantified in, green vegetables and mushrooms. This could make lenthionine a potential biomarker for the consumption of these foods.
CAS Number292-46-6
Structure
Thumb
Synonyms
SynonymSource
LenthioninChEBI
1,2,3,5,6-PentathiepaneKegg
1,2,3,5,6-PentathiacycloheptaneHMDB
Lenthioninedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.61 g/LALOGPS
logP0.96ALOGPS
logP2.2ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.1 m³·mol⁻¹ChemAxon
Polarizability16.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H4S5
IUPAC name1,2,3,5,6-pentathiepane
InChI IdentifierInChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2
InChI KeyDZKOKXZNCDGVRY-UHFFFAOYSA-N
Isomeric SMILESC1SSCSSS1
Average Molecular Weight188.378
Monoisotopic Molecular Weight187.891653578
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 heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 12.75%; H 2.14%; S 85.11%DFC
Melting PointMp 60-61°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a74-8900000000-aa070964843c2b308b16JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-76a68cfd48f400329019JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-af9c6aba1fc9402d1217JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9400000000-c9514b0cb1a376039f5cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-2900000000-72be2c357818b8ae15b9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fu-9500000000-192eb03ed8363aec4eecJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9500000000-35101930bb8ef33fe3a4JSpectraViewer
ChemSpider ID60844
ChEMBL IDNot Available
KEGG Compound IDC08382
Pubchem Compound ID67521
Pubchem Substance IDNot Available
ChEBI ID6408
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31258
CRC / DFC (Dictionary of Food Compounds) IDCVR45-I:CVR45-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00001256
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1576921
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mushroom
  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