w-O-beta-D-Glucopyranosylaloeemodin (CHEM028457)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:28:19 UTC
Update Date2016-11-09 01:18:41 UTC
Accession NumberCHEM028457
Identification
Common Namew-O-beta-D-Glucopyranosylaloeemodin
ClassSmall Molecule
Descriptionw-O-beta-D-Glucopyranosylaloeemodin is found in green vegetables. w-O-beta-D-Glucopyranosylaloeemodin is isolated from Chinese rhubar
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
W-O-b-D-GlucopyranosylaloeemodinGenerator
W-O-Β-D-glucopyranosylaloeemodinGenerator
Chemical FormulaC21H20O10
Average Molecular Mass432.378 g/mol
Monoisotopic Mass432.106 g/mol
CAS Registry Number50488-89-6
IUPAC Name1,8-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-9,10-dihydroanthracene-9,10-dione
Traditional Name1,8-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)anthracene-9,10-dione
SMILESOCC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O
InChI IdentifierInChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2
InChI KeyASQHVCDULHERIH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility1.77 g/LALOGPS
logP0.79ALOGPS
logP1.07ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.34 m³·mol⁻¹ChemAxon
Polarizability42.42 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w90-7914700000-a5f16472b36579ae0a5fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-001i-7342019000-fee0d0f05d625fd19769Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Negativesplash10-0udi-0190000000-d0bb711f66f6ec4c20d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0121900000-c06df0be5f13473604c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1792300000-08cc2a5bd96f399643d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9762000000-05d82aee5ad8ca542bdaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1120900000-540482ae8b7c0e06a6c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-044i-8784900000-ec6ae516787114f7fb20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05to-9160000000-51cbea02df6e721ae20bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ff0-0081900000-c9940f2f452fc4448407Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0093100000-f2ffe79932bdea0baf77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvj-3292000000-5a5c452a9879f7e81b5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0210900000-2e39361464ee80662b1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-3191300000-16dd2f91fd9982782355Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udu-4191000000-4ae552efdfb8a9e4aa19Spectrum
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 IDHMDB0034405
FooDB IDFDB012795
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26503152
ChEBI ID176082
PubChem Compound ID53462441
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.