Chemical Components in the PDB

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QUE : Summary

Code

QUE

One-letter code

X

Molecule name

3,5,7,3',4'-PENTAHYDROXYFLAVONE

Synonyms

QUERCETIN

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
OpenEye OEToolkits 1.5.0 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one

Formula

C15 H10 O7

Formal charge

0

Molecular weight

302.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
Canonical SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O

IUPAC InChI

InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

IUPAC InChI key

REFJWTPEDVJJIY-UHFFFAOYSA-N
QUE

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2012-01-10

Status

Released

Obsoleted

Not Assigned