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Showing Compound Apigenin 6-C-glucosyl-8-C-arabinoside (FDB005458)

Record Information
Version1.0
Creation date2010-04-08 22:06:42 UTC
Update date2019-11-26 03:00:35 UTC
Primary IDFDB005458
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameApigenin 6-C-glucosyl-8-C-arabinoside
DescriptionCHEBI:136613 belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on CHEBI:136613.
CAS Number71-30-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility10.5 g/LALOGPS
logP-1.1ALOGPS
logP-4.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)5.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area326.21 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity165.33 m³·mol⁻¹ChemAxon
Polarizability70.57 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC32H38O19
IUPAC name8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C32H38O19/c33-6-13-19(37)24(42)27(45)30(49-13)17-22(40)16-11(36)5-12(48-29(16)18(23(17)41)31-26(44)21(39)14(7-34)50-31)9-1-3-10(4-2-9)47-32-28(46)25(43)20(38)15(8-35)51-32/h1-5,13-15,19-21,24-28,30-35,37-46H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,30?,31?,32-/m1/s1
InChI KeyLXRDQACNDLNSQJ-RCNVSCNCSA-N
Isomeric SMILESOC[C@H]1OC([C@@H](O)[C@@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
Average Molecular Weight726.6327
Monoisotopic Molecular Weight726.200729034
Classification
Description Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glycosides
Alternative Parents
Substituents
  • Flavonoid o-glycoside
  • Flavonoid-4p-o-glycoside
  • Flavonoid-8-c-glycoside
  • Flavonoid c-glycoside
  • Hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • C-glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenol ether
  • Phenoxy compound
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Oxane
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Vinylogous acid
  • Secondary alcohol
  • Polyol
  • Acetal
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ar1-0000193700-e6caaf130279017529b52016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0100090000-5e17671b0ce7a6c616172016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pp-0000931000-ebf055bfd8856cdc89432016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0000164900-40b96a172b8659d5c7d12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06xt-2300394300-844dd6c841879ad893eb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03l3-3300893000-5c11233511422ebd6ec72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-c49ba1e3e025250c6cc22021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-c49ba1e3e025250c6cc22021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0040910600-176d29f78c4a99e2d5d12021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000900-694870ef66815cb5b0c32021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000000900-3288477434e3a8f898542021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-0009501200-05dafeee338dd280c2ab2021-10-21View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDAPIGENIN-4,6-C-GLUCOSYL-8-C-ARABINOSIDE
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
FigExpected but not quantifiedNot AvailableDUKE
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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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).