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

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 PhytochemicalFamilyClassSub-class
PunicalaginPolyphenolsEllagitanninsNot AvailableShow Food Phytochemical
PedunculaginPolyphenolsEllagitanninsNot AvailableShow Food Phytochemical
Sanguiin H-6PolyphenolsEllagitanninsNot AvailableShow Food Phytochemical
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow 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 Online Resources

No spectra information available

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Ellagic acid Ellagic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC14H6O8302.006267153 Detailed Intervention Studies
Ellagic acid Urolithin Ahumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H8O4228.042258738 Detailed Intervention Studies Publications
Ellagic acid Urolithin A-3-glucuronidehumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC19H16O10404.074346715 Detailed Intervention Studies Publications
Ellagic acid Urolithin A-8-O-glucuronidehumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC19H16O10404.074346715 Publications
Ellagic acid Urolithin Bhumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H8O3212.047344118 Detailed Intervention Studies Publications
Ellagic acid Urolithin B-3-glucuronidehumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC19H16O9388.079432095 Detailed Intervention Studies Publications
Ellagic acid Urolithin Chumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H8O5244.037173358 Detailed Intervention Studies Publications
Ellagic acid Urolithin C-3-glucuronidehumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC19H16O11420.069261335 Publications
Ellagic acid Urolithin Dhumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H8O6260.032087978 Detailed Intervention Studies Publications
Ellagic acid Urolithin D glucuronideNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Ellagic acid Isourolithin ANot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H8O4228.042258738 Detailed Intervention Studies
Ellagic acid Isourolithin A-3-glucuronideNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC19H16O10404.074346715 Detailed Intervention Studies
Ellagic acid Urolithin M6Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H8O6260.032087978 Detailed Intervention Studies
Ellagic acid Urolithin M6RNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H8O6260.032087978 Detailed Intervention Studies
Ellagic acid Urolithin M7Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H8O5244.037173358 Detailed Intervention Studies
Ellagic acid urolithin CRNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H8O5244.037173358 Detailed Intervention Studies
Ellagic acid urolithin M7RNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H8O5244.037173358 Detailed Intervention Studies
Ellagic acid urolithin ARNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H8O4228.042258738 Detailed Intervention Studies
Ellagic acid Urolithin M5Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H8O7276.027002598 Detailed Intervention Studies
Ellagic acid urolithin A-3-sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H8O7S307.999073772 Detailed Intervention Studies
Ellagic acid Urolithin B-sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Ellagic acid Isourolithin A-9-glucuronideNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC19H16O10 Detailed Intervention Studies
Punicalagin Ellagic acidhumanNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC14H6O8302.006267153 Publications
Pedunculagin Ellagic acidhumanNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC14H6O8302.006267153 Publications
Sanguiin H-6 Ellagic acidhumanNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC14H6O8302.006267153 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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