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Showing Compound (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] (FDB020486)

Record Information
Version1.0
Creation date2010-04-08 22:15:03 UTC
Update date2019-11-26 03:19:00 UTC
Primary IDFDB020486
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]
Description(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(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 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] has been detected, but not quantified in, fruits. This could make (3X,5X,10X)-9,10-didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside].
CAS Number143376-49-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.26 g/LALOGPS
logP-0.02ALOGPS
logP-0.81ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area276.14 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity196.64 m³·mol⁻¹ChemAxon
Polarizability84.29 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC39H62O18
IUPAC name2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol
InChI IdentifierInChI=1S/C39H62O18/c1-9-39(8,13-20-12-16(4)10-11-21(20)15(2)3)57-38-34(28(45)25(42)22(54-38)14-50-35-30(47)26(43)23(40)17(5)51-35)56-37-32(49)29(46)33(19(7)53-37)55-36-31(48)27(44)24(41)18(6)52-36/h9,12,17-19,22-38,40-49H,1-2,10-11,13-14H2,3-8H3
InChI KeyBFNFFYBOJHJTBC-UHFFFAOYSA-N
Isomeric SMILESCC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight818.8988
Monoisotopic Molecular Weight818.39361518
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
  • Cyclofarsesane sesquiterpenoid
  • Sesquiterpenoid
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside], TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ldi-0291065040-fe1562915f4974b0edcf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-0492052000-4c13f11f38aeff160baa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gba-0982051010-79b14135294b8801fa362017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-3792274440-d312739d72f008c842232017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066s-5983063200-e8f1574956dc6959d28a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-2791120000-98f7e33e617f21dd1a832017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0910001020-f451f8815fa57cd66e4c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-3910000000-ed368caed08194e878792021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-8940120010-6236f6e44d6db790d3f92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0400013890-e0fadd95203c3a1f32a72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-7500015920-47f7933f94ecff63ffd42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8902064310-f52475d5bf3468cecb492021-09-23View 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 IDHMDB40687
CRC / DFC (Dictionary of Food Compounds) IDLWG87-V:MST66-K
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
No data available in table
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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