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Showing Compound (E)-Raphanusanin (FDB020960)

Record Information
Version1.0
Creation date2010-04-08 22:15:22 UTC
Update date2019-11-26 03:19:41 UTC
Primary IDFDB020960
Secondary Accession Numbers
  • FDB020959
  • FDB020961
Chemical Information
FooDB Name(E)-Raphanusanin
Description(E)-Raphanusanin belongs to the class of organic compounds known as thiolactams. These are cyclic thioamides, obtained by replacing the oxygen atom from a lactam ring with sulfur (E)-Raphanusanin has been detected, but not quantified in, brassicas. This could make (e)-raphanusanin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Raphanusanin.
CAS Number128463-44-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(4Z)-4-[(Methylsulphanyl)methylidene]-3,4-dihydro-2H-pyrrole-5-thiolHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP0.84ALOGPS
logP0.99ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.11ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.48 m³·mol⁻¹ChemAxon
Polarizability16.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H9NS2
IUPAC name(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione
InChI IdentifierInChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4-
InChI KeyBVYUPEKENRMVJK-PLNGDYQASA-N
Isomeric SMILESCS\C=C1\CCNC1=S
Average Molecular Weight159.272
Monoisotopic Molecular Weight159.017640673
Classification
Description Belongs to the class of organic compounds known as thiolactams. These are cyclic thioamides, obtained by replacing the oxygen atom from a lactam ring with sulfur.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolactams
Sub ClassNot Available
Direct ParentThiolactams
Alternative Parents
Substituents
  • Thiolactam
  • Pyrrolidine
  • Thioenolether
  • Azacycle
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Thiocarbonyl group
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 45.25%; H 5.70%; N 8.79%; S 40.26%DFC
Melting PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSRaphanusanin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08fu-9700000000-468f8dfc166e06a9863aSpectrum
Predicted GC-MSRaphanusanin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ik9-2900000000-7f1ded19bbaf3313830f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-0281c107351db603dbbc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udu-9000000000-bdded48210e1e958c1f42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bta-4900000000-6f14a28a7da1059fbf732017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-8900000000-26c8ae495c459eb9ec6e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-748c953913ca2ffd18bb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-9e0ce2a7c0c87f292f822021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-8f4793692af169c133902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-bce9e4d13eec3c04ac7c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5900000000-c7f152900412b221438c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9200000000-d75d42aecc05aa05b0bb2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNHJ84-C:NHJ85-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference