Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:11:40 UTC
Update Date2023-02-21 17:24:12 UTC
HMDB IDHMDB0034370
Secondary Accession Numbers
  • HMDB34370
Metabolite Identification
Common NameIbervirin
DescriptionIbervirin 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. Ibervirin is an earthy, horseradish, and sulfurous tasting compound. Ibervirin is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). Ibervirin has also been detected, but not quantified in, several different foods, such as brassicas, white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.), root vegetables, horseradishes (Armoracia rusticana), and cauliflowers (Brassica oleracea var. botrytis). This could make ibervirin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ibervirin.
Structure
Data?1677000252
Synonyms
ValueSource
IberverinMeSH
1-isothiocyanato-3-(Methylsulfanyl)propaneHMDB
1-isothiocyanato-3-(methylthio)-PropaneHMDB
3-(methylthio)Propyl isothiocyanateHMDB
3-Methylmercaptopropyl isothiocyanateHMDB
3-MethylthiopropylHMDB
3-Methylthiopropyl isothiocyanateHMDB
FEMA 3312HMDB
Isothiocyanic acid, 3-(methylthio)propyl esterHMDB
1-Isothiocyanato-3-(methylsulphanyl)propaneGenerator
Chemical FormulaC5H9NS2
Average Molecular Weight147.262
Monoisotopic Molecular Weight147.017640673
IUPAC Name1-isothiocyanato-3-(methylsulfanyl)propane
Traditional Name1-isothiocyanato-3-(methylsulfanyl)propane
CAS Registry Number505-79-3
SMILES
CSCCCN=C=S
InChI Identifier
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChI KeyLDKSCZJUIURGMW-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point254.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility739.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.349 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.52ALOGPS
logP2.08ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.17 m³·mol⁻¹ChemAxon
Polarizability16.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.50431661259
DarkChem[M-H]-125.64531661259
DeepCCS[M+H]+132.530932474
DeepCCS[M-H]-130.60530932474
DeepCCS[M-2H]-166.04930932474
DeepCCS[M+Na]+140.26330932474
AllCCS[M+H]+130.532859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+134.132859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-146.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IbervirinCSCCCN=C=S1887.9Standard polar33892256
IbervirinCSCCCN=C=S1276.8Standard non polar33892256
IbervirinCSCCCN=C=S1321.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ibervirin GC-MS (Non-derivatized) - 70eV, Positivesplash10-006w-9000000000-fa1c7f825399edce2cc92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibervirin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 10V, Positive-QTOFsplash10-0002-4900000000-81cdda80e5f5c08f389d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 20V, Positive-QTOFsplash10-000l-9400000000-16e4afd00016a6cd5adc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 40V, Positive-QTOFsplash10-0006-9000000000-04bc154cbe5f2a4aa5c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 10V, Negative-QTOFsplash10-0002-8900000000-e4d70a9300088fdf50852016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 20V, Negative-QTOFsplash10-0002-9100000000-7f5c22f92eeb816d4fc22016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 40V, Negative-QTOFsplash10-052b-9000000000-e1afb705242e5e19afad2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 10V, Negative-QTOFsplash10-0002-3900000000-fa5a14ab1e83a602c7712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 20V, Negative-QTOFsplash10-0002-9100000000-4d71a76cdd93db4177e12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 10V, Positive-QTOFsplash10-0udi-0900000000-fc15d054996a85c97aec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 20V, Positive-QTOFsplash10-0pb9-9300000000-961304dec1915d4874a02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibervirin 40V, Positive-QTOFsplash10-0ab9-9000000000-41c039321480d45382aa2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB012744
KNApSAcK IDC00050712
Chemspider ID56142
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62351
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035801
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.. .