2-hydroxy-3-butenylglucosinolate (CHEM041905)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:44:39 UTC
Update Date2016-11-09 01:22:34 UTC
Accession NumberCHEM041905
Identification
Common Name2-hydroxy-3-butenylglucosinolate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-({3-hydroxy-1-[(sulphonatooxy)imino]pent-4-en-1-yl}sulphanyl)-6-(hydroxymethyl)oxane-3,4,5-triolGenerator
2-Hydroxy-3-butenylglucosinolic acidGenerator
Chemical FormulaC11H18NO10S2
Average Molecular Mass388.380 g/mol
Monoisotopic Mass388.038 g/mol
CAS Registry NumberNot Available
IUPAC Name2-({3-hydroxy-1-[(sulfonatooxy)imino]pent-4-en-1-yl}sulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({3-hydroxy-1-[(sulfonatooxy)imino]pent-4-en-1-yl}sulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(SC(CC(O)C=C)=NOS([O-])(=O)=O)C(O)C(O)C1O
InChI IdentifierInChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1
InChI KeyMYHSVHWQEVDFQT-UHFFFAOYSA-M
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
  • Secondary alcohol
  • Sulfenyl compound
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility33.2 g/LALOGPS
logP-1.3ALOGPS
logP-3.8ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-3.6ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.17 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.54 m³·mol⁻¹ChemAxon
Polarizability34.91 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00g1-0291000000-bb6b56c90a072ebee4bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-5910000000-dd09fb7e1fe623189d3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03l3-4900000000-a091d4ee0d0145669cbaSpectrum
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 IDHMDB0304069
FooDB IDFDB030333
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID3678068
ChEBI IDNot Available
PubChem Compound ID4480095
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available