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P5M

Summary
Name:2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium
Synonyms:Petunidin
Formula:C16 H13 O7
Formal charge:1
Formula weight:317.27 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium
OpenEye OEToolkits1.7.62-[3-methoxy-4,5-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1cc(cc(OC)c1O)c3[o+]c2cc(O)cc(O)c2cc3O
InChIInChI1.03InChI=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
InChIKeyInChI1.03AFOLOMGWVXKIQL-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O
SMILESCACTVS3.385COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1cc(cc(c1O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O
SMILESOpenEye OEToolkits1.7.6COc1cc(cc(c1O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O

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PDB entries from 2024-07-17

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