Ellagic acid glucoside
precursor
Showing entry for Ellagic acid glucoside
Identification
- PhytoHub ID
- PHUB000302
- Name
- Ellagic acid glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 464.335
- Monoisotopic Mass
- 464.059090575
- Chemical Formula
- C20H16O13
- IUPAC Name
- 7,13,14-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
- InChI Key
- DOPSJTNYZLQUNU-GKFBVJRCSA-N
- InChI Identifier
InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2,8,12,14-15,20-27H,3H2/t8-,12+,14+,15-,20-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H](O)[C@H]1O
- Structure
Structure for Ellagic acid glucoside
Calculated Properties
- Solubility (ALOGPS)
- 4.74e+00 g/l
- LogS (ALOGPS)
- -1.99
- LogP (ALOGPS)
- 0.17
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 3
- Polar Surface Area
- 212.67
- Refractivity
- 102.752
- Polarizability
- 41.745995662950186
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810923549502286
- pKa (strongest acidic)
- 5.829438486013739
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Tannins
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydrolyzable tannins
- Direct Parent Name
- Hydrolyzable tannins
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "2-benzopyrans", "7,8-dihydroxycoumarins", "Acetals", "Ellagic acids and derivatives", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "2-benzopyran", "7,8-dihydroxycoumarin", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Ellagic_acid", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydrolyzable tannin", "Isocoumarin", "Lactone", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Strawberry | Fruit, Berries | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available