Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:09:53 UTC
Update date2019-11-26 03:05:43 UTC
Primary IDFDB011906
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameErucin
DescriptionErucin belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Erucin is an extremely weak basic (essentially neutral) compound (based on its pKa). Erucin is a cabbage and radish tasting compound. Erucin is found, on average, in the highest concentration within kohlrabis. Erucin has also been detected, but not quantified in, several different foods, such as brassicas, broccoli, cabbages, cauliflowers, and white cabbages. This could make erucin a potential biomarker for the consumption of these foods.
CAS Number4430-36-8
Structure
Thumb
Synonyms
SynonymSource
4-(Methylthio)butyl isothiocyanateHMDB
4-(Methylthio)butyl mustard oilHMDB
4-Methylthiobutyl isothiocyanateHMDB
1-Isothiocyanato-4-(methylsulphanyl)butaneGenerator
ErucinMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.06 g/LALOGPS
logP3.01ALOGPS
logP2.6ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.81 m³·mol⁻¹ChemAxon
Polarizability18.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H11NS2
IUPAC name1-isothiocyanato-4-(methylsulfanyl)butane
InChI IdentifierInChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
InChI KeyIHQDGXUYTSZGOG-UHFFFAOYSA-N
Isomeric SMILESCSCCCCN=C=S
Average Molecular Weight161.288
Monoisotopic Molecular Weight161.033290737
Classification
Description belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothiocyanates
Sub ClassNot Available
Direct ParentIsothiocyanates
Alternative Parents
Substituents
  • Isothiocyanate
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 44.68%; H 6.87%; N 8.68%; S 39.76%DFC
Melting PointNot Available
Boiling PointBp12 136°DFC
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, Positivesplash10-06xy-9200000000-748b9b3ad0c90dbc0a0bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-4417d8e94b5ea39eeba4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-114i-5900000000-2d02103809a4b1717381JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-0746f89a10764232f598JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-6900000000-edb30b376805514381e5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9200000000-7a7a94d2c767ba149faeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-d489186a1f2f03c51dbaJSpectraViewer
ChemSpider ID70536
ChEMBL IDCHEMBL2151143
KEGG Compound IDNot Available
Pubchem Compound ID78160
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33764
CRC / DFC (Dictionary of Food Compounds) IDHBR62-E:HBR62-E
EAFUS ID2523
Dr. Duke ID4-(METHYLTHIO)-BUTYL-ISOTHIOCYANATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID4430-36-8
GoodScent IDrw1551541
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
cabbage
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
radish
  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).