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- ChemComp-P5M: 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium -

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Basic information

EntryDatabase: PDB chemical components / ID: P5M
NameName: 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium
Synonyms: Petunidin

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Chemical information

Composition
Formula: C16H13O7 / Number of atoms: 36 / Formula weight: 317.27 / Formal charge: 1
Others

4ren

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P5M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4REN
History
Create componentOct 15, 2014
Initial releaseJan 21, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / HMDB / 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 12.01Oc1cc(cc(OC)c1O)c3[o+]c2cc(O)cc(O)c2cc3O
CACTVS 3.385COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O

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InChI

InChI 1.03InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1

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InChIKey

InChI 1.03AFOLOMGWVXKIQL-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.012-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium
OpenEye OEToolkits 1.7.62-[3-methoxy-4,5-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol

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PDB entries

Showing all 1 items

PDB-4ren:
Crystal structure of UDP-glucose: anthocyanidin 3-O-glucosyltransferase in complex with petunidin

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