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- ChemComp-NAR: NARINGENIN -

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Basic information

EntryDatabase: PDB chemical components / ID: NAR
NameName: naringenin

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Chemical information

Composition
Formula: C15H12O5 / Number of atoms: 32 / Formula weight: 272.253 / Formal charge: 0
Others

1cgk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NAR / Model coordinates PDB-ID: 1CGK
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 10.04O=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O

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InChI

InChI 1.03InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

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InChIKey

InChI 1.03FTVWIRXFELQLPI-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits 1.5.0(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

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