Identification

PhytoHub ID
PHUB000298
Name
Ellagic acid
Synonyms
  • Benzoaric acid
  • Gallic acid dimer
  • Lagistase
CAS Number
Not Available
Average Mass
302.194
Monoisotopic Mass
302.006267153
Chemical Formula
C14H6O8
IUPAC Name
ellagic acid
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=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2
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
26.33823800600257
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.79589214812241
pKa (strongest acidic)
5.538315807620176
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Ellagic acid Urolithin Ahumanplasma, urineC13H8O4228.042258744 Publications
Ellagic acid Urolithin A-3-glucuronidehumanplasma, urineC19H16O10404.074346732 Publications
Ellagic acid Urolithin A-8-O-glucuronidehumanplasma, urineC19H16O10404.074346732 Publications
Ellagic acid Urolithin Bhumanplasma, urineC13H8O3212.047344122 Publications
Ellagic acid Urolithin B-3-glucuronidehumanplasma, urineC19H16O9388.07943211 Publications
Ellagic acid Urolithin Chumanplasma, urineC13H8O5244.037173366 Publications
Ellagic acid Urolithin C-3-glucuronidehumanplasma, urineC19H16O11420.069261335 Publications
Ellagic acid Urolithin Dhumanplasma, urineC13H8O6260.032087988 Publications
Punicalagin Ellagic acidhumanNot AvailableC14H6O8302.006267153 Publications
Pedunculagin Ellagic acidhumanNot AvailableC14H6O8302.006267153 Publications
Sanguiin H-6 Ellagic acidhumanNot AvailableC14H6O8302.006267153 Publications
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