Ellagic acid
precursor
Showing entry for Ellagic acid
Identification
- PhytoHub ID
- PHUB000298
- Name
- Ellagic acid
- Systematic Name
- Not Available
- Synonyms
- Benzoaric acid
- Gallic acid dimer
- Lagistase
- CAS Number
- 476-66-4
- Average Mass
- 302.194
- Monoisotopic Mass
- 302.006267153
- Chemical Formula
- C14H6O8
- IUPAC Name
- 6,7,13,14-tetrahydroxy-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
- AFSDNFLWKVMVRB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
- SMILES
OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O
- Structure
Structure for Ellagic acid
Calculated Properties
- Solubility (ALOGPS)
- 8.23e-01 g/l
- LogS (ALOGPS)
- -2.57
- LogP (ALOGPS)
- 1.59
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 0
- Polar Surface Area
- 133.52
- Refractivity
- 70.60760000000002
- Polarizability
- 26.338854697079817
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.795892148122409
- pKa (strongest acidic)
- 5.538315807620176
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Phenolic acid metabolites
- Metabolite Sub-class
- Miscellaneous phenolic acid metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Punicalagin | Polyphenols | Ellagitannins | Not Available | Show Food Phytochemical |
| Pedunculagin | Polyphenols | Ellagitannins | Not Available | Show Food Phytochemical |
| Sanguiin H-6 | Polyphenols | Ellagitannins | Not Available | Show Food Phytochemical |
| Ellagic acid | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Show Food Phytochemical |
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", "Ellagic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Ellagitannins", "catechols", "cyclic ketone", "lactone", "organic heterotetracyclic compound", "polyphenol"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "2-benzopyran", "7,8-dihydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Ellagic_acid", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydrolyzable tannin", "Isocoumarin", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Polyol", "Pyran", "Pyranone"]
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found