Chemical Components in the PDB

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J8D : Summary

Code

J8D

One-letter code

X

Molecule name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one

Synonyms

diosmetin

Systematic names

ProgramVersionName
ACDLabs 12.01 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
OpenEye OEToolkits 2.0.6 2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one

Formula

C16 H12 O6

Formal charge

0

Molecular weight

300.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1c(O)cc(cc1)C=3Oc2cc(O)cc(c2C(C=3)=O)O
SMILES CACTVS 3.385 COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O

IUPAC InChI

InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3

IUPAC InChI key

MBNGWHIJMBWFHU-UHFFFAOYSA-N
J8D

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

2018-08-22

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned