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

Food Sources

NameGroup
BlackberryFruit, Berries PublicationsShow
Common walnutNutsShow
CranberryFruit, BerriesShow
GrapesFruit, BerriesShow
PeachFruit, DrupesShow
Pecan nutNutsShow
PomegranateFruit, Tropical fruits PublicationsShow
Pomegranate juiceBeverages, Non-alcoholic PublicationsShow
Red raspberryFruit, BerriesShow
StrawberryFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Ellagic acid Urolithin Ahumanplasma, urineC13H8O4228.042258744 Publications
Ellagic acid Urolithin A-3-O-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-O-glucuronidehumanplasma, urineC19H16O9388.07943211 Publications
Ellagic acid Urolithin Chumanplasma, urineC13H8O5244.037173366 Publications
Ellagic acid Urolithin C-3-O-glucuronidehumanplasma, urineC19H16O11420.069261335 Publications
Ellagic acid Urolithin Dhumanplasma, urineC13H8O6260.032087988 Publications
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