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(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate

July 21, 2017
Common Name

(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate Description

(2S)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate is found in brassicas. (2S)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate is a constituent of Barbarea vligaris ssp. arcuata and Barbarea orthoceras. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB37132 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

Synonyms

Not Available Chemical Formlia

C15H21NO11S2 Average Molecliar Weight

455.457 Monoisotopic Molecliar Weight

455.055601899 IUPAC Name

{[(E)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]slifanyl}propylidene]amino]oxy}slifonic acid Traditional Name

[(E)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]slifanyl}propylidene]amino]oxyslifonic acid CAS Registry Number

Not Available SMILES

OCC1OC(SC(CC(O)C2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+

InChI Key

KSAPVDOWZWODPA-LFIBNONCSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic oxygen compounds Sub Class

Organooxygen compounds Direct Parent

Alkylglucosinolates Alternative Parents

  • Thioglycosides
  • 1-hydroxy-2-unsubstituted benzenoids
  • Oxanes
  • Benzene and substituted derivatives
  • Monothioacetals
  • Organic slifuric acids and derivatives
  • Secondary alcohols
  • Slifenyl compounds
  • Polyols
  • Oxacyclic compounds
  • Organic oxides
  • Organonitrogen compounds
  • Hydrocarbon derivatives
  • Organopnictogen compounds
  • Aromatic alcohols
  • Primary alcohols

    • Substituents

  • Alkylglucosinolate
  • Glycosyl compound
  • S-glycosyl compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Monothioacetal
  • Organic slifuric acid or derivatives
  • Secondary alcohol
  • Slifenyl compound
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Primary alcohol
  • Organoslifur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic alcohol
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Food

    • Biofunction

  • Nutrient

    • Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility8.59 mg/mLALOGPS logP-1.5ALOGPS logP-3.2ChemAxon logS-1.7ALOGPS pKa (Strongest Acidic)-3.6ChemAxon pKa (Strongest Basic)-0.52ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count11ChemAxon Hydrogen Donor Count7ChemAxon Polar Surface Area206.57 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity98.09 m3·mol-1ChemAxon Polarizability41.51 Å3ChemAxon Number of Rings2ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB016127 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB37132 Metagene Link

    HMDB37132 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Givinostat (hydrochloride)

    References Synthesis Reference Not 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.. .

    PMID: 26548611

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