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Substance Name: Theograndin II
RN: 637004-63-8
InChIKey: ZRZNGKWFMIBYEF-DLSLMLROSA-N

Note

  • Sulfated flavonoid glycoside from Theobroma grandiflorum seeds.

Molecular Formula

  • C21-H18-O16-S

Molecular Weight

  • 558.4232
 
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Names and Synonyms

Results Name

  • Theograndin II

Synonyms

  • Hypolaetin 8-O-beta-D-glucuronopyranoside 3''-O-sulfate
  • Theograndin II

Systematic Name

  • beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl, 3-(hydrogen sulfate)

Registry Numbers

CAS Registry Number

  • 637004-63-8

System Generated Number

  • 0637004638

Structure Descriptors

InChI

1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,18-,19-,21+/m0/s1

InChIKey

ZRZNGKWFMIBYEF-DLSLMLROSA-N

Smiles

O[C@H]1[C@H](Oc2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4)O[C@@H]([C@@H](O)[C@@H]1OS(=O)(=O)O)C(=O)O