Chemical Components in the PDB

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REF : Summary

Code

REF

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione

Formula

C14 H6 O8

Formal charge

0

Molecular weight

302.193 Da

SMILES

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

IUPAC 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

IUPAC InChI key

AFSDNFLWKVMVRB-UHFFFAOYSA-N
REF

wwPDB Information

Atom count

28 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned