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Showing Compound 3-Methylellagic acid 8-(2-acetylrhamnoside) (FDB016068)

Record Information
Version1.0
Creation date2010-04-08 22:12:13 UTC
Update date2018-05-29 01:24:32 UTC
Primary IDFDB016068
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylellagic acid 8-(2-acetylrhamnoside)
Description3-Methylellagic acid 8-(2-acetylrhamnoside) belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on 3-Methylellagic acid 8-(2-acetylrhamnoside).
CAS Number302-72-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.29 g/LALOGPS
logP1.56ALOGPS
logP0.38ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.8ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area187.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity114.84 m³·mol⁻¹ChemAxon
Polarizability47.2 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H20O13
IUPAC name2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl acetate
InChI IdentifierInChI=1S/C23H20O13/c1-6-14(27)15(28)20(33-7(2)24)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3
InChI KeyXOBMJVRDRZBSBR-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3OC(C)=O)C(=O)OC1=C24
Average Molecular Weight504.3971
Monoisotopic Molecular Weight504.090390726
Classification
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Ellagic_acid
  • Phenolic glycoside
  • Hexose monosaccharide
  • Isocoumarin
  • O-glycosyl compound
  • Glycosyl compound
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • 2-benzopyran
  • Anisole
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyran
  • Oxane
  • Monosaccharide
  • Benzenoid
  • Heteroaromatic compound
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Methylellagic acid 8-(2-acetylrhamnoside), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a74-9101500000-a0c18071844e0545ddf0Spectrum
Predicted GC-MS3-Methylellagic acid 8-(2-acetylrhamnoside), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9722148000-c41348835e24871ebb20Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-1029630000-05b44462c79a2fc31ee52016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0129100000-2c6b3ba2e37d137b887e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr2-2298000000-3054bce9ee4605093d482016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pvi-5025940000-79232b6d60402e931a7d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aos-9166400000-b9ed31d4f800698fed0c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9051000000-b81a54f5c2cba8c8abfd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1000190000-2de497cce15f57ae40dc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-6205910000-dcc37823e261e934beaa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-4091000000-b6a52195501d296b24742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009020000-774589de935449161a5b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1219120000-8b9ee89c0d6673c9c8ee2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9357100000-8cdab5a5628b3c5563352021-09-22View 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 IDHMDB37080
CRC / DFC (Dictionary of Food Compounds) IDHJC14-Y:KMO66-Z
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
Processing...
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