6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] (CHEM028637)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:35:25 UTC
Update Date2016-11-09 01:18:44 UTC
Accession NumberCHEM028637
Identification
Common Name6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]
ClassSmall Molecule
Description6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] is found in coffee and coffee products. 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] is a constituent of the seeds of Cassia tora (charota)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC38H54O24
Average Molecular Mass894.821 g/mol
Monoisotopic Mass894.301 g/mol
CAS Registry Number245724-10-1
IUPAC Name1-(8-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one
Traditional Name1-(8-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone
SMILESCOC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1
InChI IdentifierInChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3
InChI KeyVCHBPQZDLAWBAE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Phenolic glycoside
  • Glycosyl compound
  • 1-naphthol
  • O-glycosyl compound
  • Naphthalene
  • Acetophenone
  • Anisole
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Oxane
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Polyol
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • 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 Solubility20.6 g/LALOGPS
logP-1.3ALOGPS
logP-4.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.59ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area383.36 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity197.76 m³·mol⁻¹ChemAxon
Polarizability86.9 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0181170190-becd0c707b5c67046500Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0191130000-67be1e9d54446e44ce92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0391010010-1a10862246e702993611Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004m-1471340190-b85b8ab9be094ec4fae5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-1491130030-2dd0984a80213aa059d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1190000000-fe73bee03ed7d72a0d0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-007k-0190050000-8a879d0017c5c9e62135Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0032-0391030000-b5253262f3ac92e95418Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2952020010-6f161257dd7ae351e98bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0010000090-2080619f50ee4ea83f98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06rx-2301240490-0b0050e2c24fcd85f53dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0691-4292030020-bf7df39eec572aab96b7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0034614
FooDB IDFDB013132
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 ID85238177
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.