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- ChemComp-REF: 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: REF
NameName: 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione
Synonyms: Ellagic acid, 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone

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Chemical information

Composition
Formula: C14H6O8 / Number of atoms: 28 / Formula weight: 302.193 / Formal charge: 0
Others

2zjw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: REF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZJW
History
Create componentMar 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C1Oc3c2c4c1cc(O)c(O)c4OC(=O)c2cc(O)c3O
CACTVS 3.341Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34
OpenEye OEToolkits 1.5.0c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O

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SMILES CANONICAL

CACTVS 3.341Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34
OpenEye OEToolkits 1.5.0c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03AFSDNFLWKVMVRB-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-2zjw:
Crystal structure of human CK2 alpha complexed with Ellagic acid

PDB-4yua:
Glycogen phosphorylase in complex with ellagic acid

PDB-6rwd:
Crystal structure of SjGST in complex with GSH and ellagic acid at 1.53 Angstrom resolution

PDB-9c42:
Structure of human MR1-ellagic acid in complex with human MAIT A-F7 TCR

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