Bis(demalonyl)monardaein cation

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Basic information

CAS: 167936-45-0
Standard SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HFGYRTHYZMEEPZ-AQAMAIGXSA-O
Molecular formula: C36H37O17+
Average molar mass: 741.7 g/mol
Monoisotopic mass: 741.20307471

Names & identifiers

Preferred name: Bis(demalonyl)monardaein cation
IUPAC: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Names & synonyms

Bis(demalonyl)monardaein cationUNII-Y2Z6VP3E4AY2Z6VP3E4A167936-45-01-Benzopyrylium, 5-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-((6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)oxy)-1-BENZOPYRYLIUM, 5-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXYPHENYL)-3-((6-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-RefChem:199896BisdemalonylmonardaeinLMPK12010041Q272941903,5,7,4'-Tetrahydroxyflavylium 3-(6"-p-coumarylglucoside)-5-glucoside

Database identifiers

CAS: 167936-45-0
PubChem CID: 20054973
UNII: Y2Z6VP3E4A

Properties

Computed structural properties

Topological polar surface area: 267 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 16
Rotatable bonds: 11
Heavy atoms: 53
Formal charge: 1
Complexity: 1,190

Experimental & physicochemical properties

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]

Related reactions

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Compound notes

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