Identification

PhytoHub ID
PHUB000298
Name
Ellagic acid
Systematic Name
Not Available
Synonyms
  • Benzoaric acid
  • Gallic acid dimer
  • Lagistase
CAS Number
Not Available
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 Precursor

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Taxonomy as Metabolite

Metabolite Family
Not Available
Metabolite Class
Not Available
Metabolite Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
PunicalaginPolyphenolsEllagitanninsNot AvailableShow Precursor
PedunculaginPolyphenolsEllagitanninsNot AvailableShow Precursor
Sanguiin H-6PolyphenolsEllagitanninsNot AvailableShow Precursor

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

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Ellagic acid Urolithin Ahumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H8O4228.042258738 Publications
Ellagic acid Urolithin A-3-glucuronidehumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC19H16O10404.074346715 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 Publications
Ellagic acid Urolithin B-3-glucuronidehumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC19H16O9388.079432095 Publications
Ellagic acid Urolithin Chumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H8O5244.037173358 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 Publications
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 Metabolism

No inter-individual variations available

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