Back to Compounds

Showing Compound 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] (FDB013132)

Record Information
Version1.0
Creation date2010-04-08 22:10:33 UTC
Update date2019-11-26 03:08:01 UTC
Primary IDFDB013132
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]
Description6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] 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. 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make 6-methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside].
CAS Number245724-10-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC38H54O24
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
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
Isomeric 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
Average Molecular Weight894.821
Monoisotopic Molecular Weight894.300502656
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 51.01%; H 6.08%; O 42.91%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -9 (c, 0.1 in Py)DFC
Spectroscopic UV Data340 (log e 3.65) (MeOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0181170190-becd0c707b5c670465002016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0191130000-67be1e9d54446e44ce922016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0391010010-1a10862246e7029936112016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004m-1471340190-b85b8ab9be094ec4fae52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-1491130030-2dd0984a80213aa059d62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1190000000-fe73bee03ed7d72a0d0d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-007k-0190050000-8a879d0017c5c9e621352021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0032-0391030000-b5253262f3ac92e954182021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2952020010-6f161257dd7ae351e98b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0010000090-2080619f50ee4ea83f982021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06rx-2301240490-0b0050e2c24fcd85f53d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0691-4292030020-bf7df39eec572aab96b72021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34614
CRC / DFC (Dictionary of Food Compounds) IDCNP12-I:HOV20-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference