Chemical Components in the PDB

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DQH : Summary

Code

DQH

One-letter code

X

Molecule name

(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE

Synonyms

(2R,3R)-TRANS-DIHYDROQUERCETIN

Systematic names

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

Formula

C15 H12 O7

Formal charge

0

Molecular weight

304.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c3c(OC(c1ccc(O)c(O)c1)C2O)cc(O)cc3O
SMILES CACTVS 3.341 O[CH]1[CH](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[C@@H]2[C@H](C(=O)c3c(cc(cc3O2)O)O)O)O)O

IUPAC InChI

InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1

IUPAC InChI key

CXQWRCVTCMQVQX-LSDHHAIUSA-N
DQH

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-10-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned