(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] (CHEM033840)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:28:16 UTC
Update Date2016-11-09 01:21:01 UTC
Accession NumberCHEM033840
Identification
Common Name(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside]
ClassSmall Molecule
Description(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] is found in fruits. (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] is a constituent of Eriobotrya japonica (loquat).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-{[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}-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC49H70O21
Average Molecular Mass995.068 g/mol
Monoisotopic Mass994.441 g/mol
CAS Registry Number143363-61-5
IUPAC Name6-{[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}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name6-{[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}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOC1=C(O)C=CC(\C=C/C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC4=C(CCC(C)=C4)C(C)=C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=C1
InChI IdentifierInChI=1S/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18,23-25,31,33-48,50,52-60H,1-2,11,14,19-20H2,3-9H3/b16-13-
InChI KeyUGYZEBXYEVENGE-SSZFMOIBSA-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
  • Sesquiterpenoid
  • Cyclofarsesane sesquiterpenoid
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Methoxyphenol
  • Phenol ether
  • Styrene
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Fatty acid ester
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Oxane
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.4 g/LALOGPS
logP1.3ALOGPS
logP1.77ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.86ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area311.67 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity244.65 m³·mol⁻¹ChemAxon
Polarizability102.98 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, Positivesplash10-0v09-0591013245-acffb711740388ce2d5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gdi-0792032220-6def25b2a5f02ad675d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gdi-2971023111-03c730de4795fb83f5f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0694-3795213337-f48a5693409e6ebd8c24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-069c-4965011115-c6233840202a9fafffe0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vl-2952000100-206f2514d79d924584b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0300001209-656990f7a2c50de2a5afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-009y-0920002126-2136b18a746b29a01b94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-008c-0900000014-4e0a604a4fbf37b56430Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003s-0910000001-d60403e53998670c1027Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015a-3900000000-29b4e1d18bd417cb55d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015a-5920000002-7ad01c665a827f3ba35cSpectrum
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 IDHMDB0040688
FooDB IDFDB020487
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 ID131752908
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.