Torachrysone 8-(6-oxalylglucoside) (CHEM032468)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:24:57 UTC
Update Date2016-11-09 01:20:43 UTC
Accession NumberCHEM032468
Identification
Common NameTorachrysone 8-(6-oxalylglucoside)
ClassSmall Molecule
DescriptionTorachrysone 8-(6-oxalylglucoside) is found in green vegetables. Torachrysone 8-(6-oxalylglucoside) is a constituent of a Rhei sp.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{6-[(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl hydrogen oxalic acidHMDB
Chemical FormulaC22H24O12
Average Molecular Mass480.419 g/mol
Monoisotopic Mass480.127 g/mol
CAS Registry Number64078-76-8
IUPAC Name{6-[(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl hydrogen oxalate
Traditional Name{6-[(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl hydrogen oxalate
SMILESCOC1=CC(OC2OC(COC(=O)C(O)=O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1
InChI IdentifierInChI=1S/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29)
InChI KeyDVKQFBNYDILOTK-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
  • 1-naphthol
  • O-glycosyl compound
  • Naphthalene
  • Acetophenone
  • Anisole
  • Aryl ketone
  • Aryl alkyl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Oxane
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Ketone
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Ether
  • Carboxylic acid
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • 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 Solubility0.89 g/LALOGPS
logP0.73ALOGPS
logP1.28ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.94ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.28 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity111.47 m³·mol⁻¹ChemAxon
Polarizability46.27 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-9336600000-0730cd9b248a5d818bc8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-001i-4351039000-a98337f385e34b1abc92Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1092700000-8d257d4ea5378a87ce54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-ad1386f16c0c4cce29d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002e-2190000000-733fb6c43ad39b360f2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002s-8151900000-feae1cc9ab0f227912e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-9081100000-8c5e060b81eedf7566a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7a-6090000000-d341a3bcd03a9898aa95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-3011900000-8f7f81c88b1234a5601dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06r2-2429600000-69a0a235c28f1cfbd1eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004m-4192100000-70447a3501516a62f36eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0090100000-ede35f2a5c8dc433cd36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-0091000000-33412417c877471b9d0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-4691000000-449677de26505da0d12cSpectrum
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 IDHMDB0039135
FooDB IDFDB018653
Phenol Explorer IDNot Available
KNApSAcK IDC00058158
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID78385603
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.