4-Hydroxyphenylacetonitrile triacetylrhamnoside (CHEM027131)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:31:04 UTC
Update Date2016-11-09 01:18:24 UTC
Accession NumberCHEM027131
Identification
Common Name4-Hydroxyphenylacetonitrile triacetylrhamnoside
ClassSmall Molecule
DescriptionConstituent of the leaves of the horseradish tree (Moringa oleifera, Moringaceae). 4-Hydroxyphenylacetonitrile triacetylrhamnoside is found in brassicas.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,5-Bis(acetyloxy)-2-[4-(cyanomethyl)phenoxy]-6-methyloxan-3-yl acetic acidGenerator
Chemical FormulaC20H23NO8
Average Molecular Mass405.399 g/mol
Monoisotopic Mass405.142 g/mol
CAS Registry NumberNot Available
IUPAC Name4,5-bis(acetyloxy)-2-[4-(cyanomethyl)phenoxy]-6-methyloxan-3-yl acetate
Traditional Name4,5-bis(acetyloxy)-2-[4-(cyanomethyl)phenoxy]-6-methyloxan-3-yl acetate
SMILESCC1OC(OC2=CC=C(CC#N)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChI IdentifierInChI=1S/C20H23NO8/c1-11-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(25-11)29-16-7-5-15(6-8-16)9-10-21/h5-8,11,17-20H,9H2,1-4H3
InChI KeyCRZLVGUYFBECND-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Benzyl-cyanide
  • Tricarboxylic acid or derivatives
  • Phenoxy compound
  • Phenol ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Carboxylic acid ester
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Carbonitrile
  • Nitrile
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 Solubility0.077 g/LALOGPS
logP2.54ALOGPS
logP1.47ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)14.18ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area121.15 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity96.38 m³·mol⁻¹ChemAxon
Polarizability40.29 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-2529000000-f0021a15f7e4765a6954Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0il3-2509300000-1fe494bf71018e624d2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-4925000000-720f9cf353c4b10e78ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-7900000000-3322427f513858ceead5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0609100000-f5e7af658b646ee180edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0902000000-7dfad5e58499786d717fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1921000000-e5435c962c86a02a2654Spectrum
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 IDHMDB0032809
FooDB IDFDB010783
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131751316
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available