4-Methylsulfonyl-3-butenyl glucosinolate (CHEM023880)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:20:50 UTC
Update Date2016-11-09 01:17:47 UTC
Accession NumberCHEM023880
Identification
Common Name4-Methylsulfonyl-3-butenyl glucosinolate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{[(e)-[(4E)-5-methanesulfonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonateGenerator
{[(e)-[(4E)-5-methanesulphonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonateGenerator
{[(e)-[(4E)-5-methanesulphonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonic acidGenerator
4-Methylsulfonyl-3-butenyl glucosinolic acidGenerator
4-Methylsulphonyl-3-butenyl glucosinolateGenerator
4-Methylsulphonyl-3-butenyl glucosinolic acidGenerator
Chemical FormulaC12H21NO11S3
Average Molecular Mass451.490 g/mol
Monoisotopic Mass451.028 g/mol
CAS Registry NumberNot Available
IUPAC Name{[(E)-[(4E)-5-methanesulfonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid
Traditional Name[(E)-[(4E)-5-methanesulfonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid
SMILESOC[C@H]1OC(S\C(CC\C=C\S(C)(=O)=O)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI IdentifierInChI=1S/C12H21NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,20,21,22)/b5-3+,13-8+/t7-,9-,10+,11-,12?/m1/s1
InChI KeyONOWOZMQDNLNKF-RRCWQWNXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAlkylglucosinolates
Alternative Parents
Substituents
  • Alkylglucosinolate
  • Glycosyl compound
  • S-glycosyl compound
  • Oxane
  • Monothioacetal
  • Organic sulfuric acid or derivatives
  • Sulfone
  • Sulfonyl
  • Secondary alcohol
  • Polyol
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Alcohol
  • Organic nitrogen compound
  • Primary alcohol
  • Organopnictogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.94 g/LALOGPS
logP-1.6ALOGPS
logP-4.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-3.8ChemAxon
pKa (Strongest Basic)-0.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area200.25 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity93.39 m³·mol⁻¹ChemAxon
Polarizability41.18 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f8j-0750900000-e8078825001ccf97972bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01w1-0948000000-c2fe33509e86709b8fb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9610000000-8e9e6329c3397d6ef435Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-8291100000-8fb5c766a8503185cb87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9210000000-507daf46df50b4cf8159Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9410000000-253fd3fa35ebc7a617d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-a54d8b56148570ccd2e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-2208900000-93ffbec676b6e7e0666fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07d4-7932000000-6bc476e989d52dee7518Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0111900000-a4fb2f7c39147d103180Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-4798400000-5d2d8360ee700ae1e410Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-2900000000-37c4f3860f493ef6f237Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0301922
FooDB IDFDB001627
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59696206
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available