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Substance Name: Monardein cation
RN: 739319-00-7
UNII: 3987B1IE65
InChIKey: HOQNHEQPPFYHLF-QBMVVDGVSA-O

Molecular Formula

  • C42-H41-O23

Molecular Weight

  • 913.7629
 
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Names and Synonyms

Name of Substance

  • Monardein cation

Synonyms

  • 1-Benzopyrylium, 5-((4,6-bis-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-((6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)oxy)-
  • Monardein cation
  • Monardein ion
  • UNII-3987B1IE65

Registry Numbers

CAS Registry Number

  • 739319-00-7

FDA UNII

  • 3987B1IE65

System Generated Number

  • 0739319007

Structure Descriptors

InChI

1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1

InChIKey

HOQNHEQPPFYHLF-QBMVVDGVSA-O

Smiles

c1cc(ccc1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc4c(cc(cc4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)[o+]c3c6ccc(cc6)O)O)O)O)O