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Substance Name: Paeonin
RN: 132-37-6
InChIKey: NLSMPWTZYGSAEU-CYUNEVMDSA-N

Note

  • From Paeonia lactiflora.

Molecular Formula

  • C28-H33-O16.Cl

Molecular Weight

  • 661.006
 
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Names and Synonyms

Name of Substance

  • Paeonin

Synonym

  • EINECS 205-060-3

Systematic Names

  • 1-Benzopyrylium, 3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride
  • 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride

Registry Numbers

CAS Registry Number

  • 132-37-6

System Generated Number

  • 0000132376

Molecular Formulas

Molecular Formula

  • C28-H33-O16.Cl

Molecular Formula Fragments

  • C28-H33-O16
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C28H32O16.ClH/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27;/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32);1H/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-;/m1./s1

InChIKey

NLSMPWTZYGSAEU-CYUNEVMDSA-N

Smiles

[o+]1c(c(cc2c1cc(cc2O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)c1cc(c(cc1)O)OC.[ClH-]