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

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", "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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ellagic acid Urolithin Ahumanplasma, urinegut microbiota metaboliteC13H8O4228.042258738 Publications
Ellagic acid Urolithin A-3-glucuronidehumanplasma, urinegut microbiota metaboliteC19H16O10404.074346715 Publications
Ellagic acid Urolithin A-8-O-glucuronidehumanplasma, urinegut microbiota metaboliteC19H16O10404.074346715 Publications
Ellagic acid Urolithin Bhumanplasma, urinegut microbiota metaboliteC13H8O3212.047344118 Publications
Ellagic acid Urolithin B-3-glucuronidehumanplasma, urinegut microbiota metaboliteC19H16O9388.079432095 Publications
Ellagic acid Urolithin Chumanplasma, urinegut microbiota metaboliteC13H8O5244.037173358 Publications
Ellagic acid Urolithin C-3-glucuronidehumanplasma, urinegut microbiota metaboliteC19H16O11420.069261335 Publications
Ellagic acid Urolithin Dhumanplasma, urinegut microbiota metaboliteC13H8O6260.032087978 Publications
Punicalagin Ellagic acidhumanNot Availablehost metabolismC14H6O8302.006267153 Publications
Pedunculagin Ellagic acidhumanNot Availablehost metabolismC14H6O8302.006267153 Publications
Sanguiin H-6 Ellagic acidhumanNot Availablehost metabolismC14H6O8302.006267153 Publications
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