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Showing Compound Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] (FDB013082)

Record Information
Version1.0
Creation date2010-04-08 22:10:31 UTC
Update date2019-11-26 03:07:57 UTC
Primary IDFDB013082
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]
DescriptionRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 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. Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 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 rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside].
CAS Number475207-59-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility9.96 g/LALOGPS
logP-0.97ALOGPS
logP-3.1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)7.99ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area313.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity170.95 m³·mol⁻¹ChemAxon
Polarizability73.89 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC33H42O20
IUPAC name6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one
InChI IdentifierInChI=1S/C33H42O20/c1-10-3-13(36)20-14(48-10)5-11-4-12(46-2)6-15(19(11)24(20)40)49-32-27(43)26(42)22(38)18(52-32)9-47-31-29(45)30(23(39)17(8-35)50-31)53-33-28(44)25(41)21(37)16(7-34)51-33/h3-6,16-18,21-23,25-35,37-45H,7-9H2,1-2H3
InChI KeyHLSFLOGWAMZXNK-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1
Average Molecular Weight758.6746
Monoisotopic Molecular Weight758.226943784
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
  • Naphthopyranone glycoside
  • Phenolic glycoside
  • Naphthopyranone
  • Naphthopyran
  • Chromone
  • Glycosyl compound
  • 1-naphthol
  • O-glycosyl compound
  • Benzopyran
  • Naphthalene
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Oxane
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Primary 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TMS_1_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside], TBDMS_1_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fu-0190270700-04589a9f5825ab8105c82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0190130000-f218f654039f8e9cb3362016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0391010000-94fedf4030b333c408d62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fr-0392331800-0a47fa6de7eb6c03ea832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1391020200-933a1b4abfb8b186c7472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2390000000-c7ff8dcd90bb7a349b142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0030110900-397d866f4b59c0d3bc8b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2981553200-73393070a008a6d059912021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-3392110000-b1bce41b560b9c9bd1292021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-0290070000-563cdfc02843e0e68dce2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0190010000-425c761f313f8218c89b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-3964221000-93bbea8153c1f113eaaf2021-09-24View 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 IDHMDB34569
CRC / DFC (Dictionary of Food Compounds) IDHDG37-L:HOK22-W
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
Arabica coffeeExpected but not quantifiedNot AvailableDFC CODES
Robusta coffeeExpected but not quantifiedNot AvailableDFC CODES
Showing 1 to 2 of 2 entries
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