Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000327

Phytochemical name: Ellagic acid

Synonymous chemical names:
ellagic, Ellagic acid, ellagic acid, ellagic-acid, elagic acid, polyphenolic lignoid

External chemical identifiers:
CID:CID_5281855, ChEMBL:CHEMBL6246, ChEBI:CHEBI:4775, ZINC:ZINC000003872446, FDASRS:19YRN3ZS9P, SureChEMBL:SCHEMBL20429, MolPort-000-861-050

---

Chemical structure information

SMILES:
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O

InChI:
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

InChIKey:
AFSDNFLWKVMVRB-UHFFFAOYSA-N

DeepSMILES:
Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O

Functional groups:
cO, c=O, coc

Link to spectral information:
MSBNK-Eawag-EQ01192254, MSBNK-Eawag-EQ01192255, MSBNK-Eawag-EQ01192256, MSBNK-Eawag-EQ01192257, MSBNK-Eawag-EQ01192258, MSBNK-RIKEN_NPDepo-NGA02839, MSBNK-RIKEN_NPDepo-CB000408, MSBNK-RIKEN_NPDepo-NGA02840, MSBNK-RIKEN_NPDepo-NGA02838, MSBNK-Eawag-EQ01192259, MSBNK-Eawag-EQ01192253, MSBNK-RIKEN_NPDepo-NGA02837, MSBNK-Eawag-EQ01192251, MSBNK-Eawag-EQ01192209, MSBNK-Eawag-EQ01192208, MSBNK-Eawag-EQ01192207, MSBNK-Eawag-EQ01192206, MSBNK-Eawag-EQ01192205, MSBNK-Eawag-EQ01192204, MSBNK-Eawag-EQ01192203, MSBNK-Eawag-EQ01192202, MSBNK-Eawag-EQ01192201, MSBNK-Eawag-EQ01192252

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cccc3c(=O)oc4cccc1c4c23

Scaffold Graph/Node level:
OC1OC2CCCC3C(O)OC4CCCC1C4C23

Scaffold Graph level:
CC1CC2CCCC3C(C)CC4CCCC1C4C23

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.071

---

Chemical structure download