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- ChemComp-J8G: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: J8G
NameName: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
Synonyms: rhamnetin

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Chemical information

Composition
Formula: C16H12O7 / Number of atoms: 35 / Formula weight: 316.262 / Formal charge: 0
Others

6m8e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J8G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M8E
History
Create componentAug 22, 2018
Initial releaseJan 23, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01c3c(c2C(C(=C(c1cc(c(O)cc1)O)Oc2cc3OC)O)=O)O
CACTVS 3.385COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 2.0.6COc1cc(c2c(c1)OC(=C(C2=O)O)c3ccc(c(c3)O)O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 2.0.6COc1cc(c2c(c1)OC(=C(C2=O)O)c3ccc(c(c3)O)O)O

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InChI

InChI 1.03InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

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InChIKey

InChI 1.03JGUZGNYPMHHYRK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
OpenEye OEToolkits 2.0.62-[3,4-bis(oxidanyl)phenyl]-7-methoxy-3,5-bis(oxidanyl)chromen-4-one

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PDB entries

Showing all 1 items

PDB-6m8e:
Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with rhamnetin

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