P5M

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

Created:2014-10-15
Last modified:  2020-06-05

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Chemical Details

Formal Charge1
Atom Count36
Chiral Atom Count0
Bond Count38
Aromatic Bond Count17
2D diagram of P5M

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Chemical Component Summary

Name2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium
SynonymsPetunidin
Systematic Name (OpenEye OEToolkits)2-[3-methoxy-4,5-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol
FormulaC16 H13 O7
Molecular Weight317.27
TypeNON-POLYMER

Chemical Descriptors

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

Related Resource References

Resource NameReference
PubChem 441774
ChEMBL CHEMBL1275624
ChEBI CHEBI:75318