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Substance Name: Aloe-emodin dianthrone diglucoside
RN: 99520-79-3
InChIKey: SRMDEPOHSPJLPJ-ZVZSMHEHSA-N

Note

  • From Cassia angustifolia Vahl.

Molecular Formula

  • C42-H42-O18

Molecular Weight

  • 834.776
 
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Names and Synonyms

Name of Substance

  • Aloe-emodin dianthrone diglucoside

Synonyms

  • 5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-(9,9'-bianthracene)-10,10'(9H,9'H)-dione
  • EDADG
  • Emodin dianthrone diglucoside I

Systematic Name

  • (9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-

Registry Numbers

CAS Registry Number

  • 99520-79-3

System Generated Number

  • 0099520793

Structure Descriptors

InChI

1S/C42H42O18/c43-11-15-7-19-27(17-3-1-5-23(31(17)35(51)29(19)21(47)9-15)57-41-39(55)37(53)33(49)25(13-45)59-41)28-18-4-2-6-24(58-42-40(56)38(54)34(50)26(14-46)60-42)32(18)36(52)30-20(28)8-16(12-44)10-22(30)48/h1-10,25-28,33-34,37-50,53-56H,11-14H2/t25-,26-,27?,28?,33-,34-,37+,38+,39-,40-,41-,42-/m1/s1

InChIKey

SRMDEPOHSPJLPJ-ZVZSMHEHSA-N

Smiles

c1c(CO)cc2[C@@H]([C@@H]3c4c(C(c5c3cccc5O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)c(cc(c4)CO)O)c3c(c(ccc3)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)C(=O)c2c1O