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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:57 UTC
Update Date2019-07-23 06:08:21 UTC
HMDB IDHMDB0031258
Secondary Accession Numbers
  • HMDB31258
Metabolite Identification
Common 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. Outside of the human body, 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. Lenthionine is a cyclic organosulfur compound found in shiitake mushrooms and partly responsible for their flavor.
Structure
Data?1563862101
Synonyms
ValueSource
LenthioninChEBI
1,2,3,5,6-PentathiepaneKegg
1,2,3,5,6-PentathiacycloheptaneHMDB
Chemical FormulaC2H4S5
Average Molecular Weight188.378
Monoisotopic Molecular Weight187.891653578
IUPAC Name1,2,3,5,6-pentathiepane
Traditional Namelenthionine
CAS Registry Number292-46-6
SMILES
C1SSCSSS1
InChI Identifier
InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2
InChI KeyDZKOKXZNCDGVRY-UHFFFAOYSA-N
Chemical Taxonomy
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 Parents
Substituents
  • Organic trisulfide
  • Organic disulfide
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point60 - 61 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a74-8900000000-aa070964843c2b308b16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-76a68cfd48f400329019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-af9c6aba1fc9402d1217Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9400000000-c9514b0cb1a376039f5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-2900000000-72be2c357818b8ae15b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fu-9500000000-192eb03ed8363aec4eecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9500000000-35101930bb8ef33fe3a4Spectrum
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 IDFDB003295
KNApSAcK IDC00001256
Chemspider ID60844
KEGG Compound IDC08382
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLenthionine
METLIN IDNot Available
PubChem Compound67521
PDB IDNot Available
ChEBI ID6408
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .