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Substance Name: Theosalicin [JAN]
RN: 8065-51-8
UNII: N5ZZ1LY24G
InChIKey: UFGVUHDWEQMLGF-UHFFFAOYSA-L

Molecular Weight

  • 356.3498
 
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Names and Synonyms

Name of Substance

  • Theobromine calcium salicylate
  • Theobromine calcium salicylate [NF]
  • Theosalicin [JAN]

Synonyms

  • Theobromine calcium salicylate
  • Theocalcin
  • Theosalicin
  • UNII-N5ZZ1LY24G

Registry Numbers

CAS Registry Number

  • 8065-51-8

FDA UNII

  • N5ZZ1LY24G

System Generated Number

  • 0008065518

Structure Descriptors

InChI

1S/C7H8N4O2.C7H6O3.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);/q;;+2/p-2

InChIKey

UFGVUHDWEQMLGF-UHFFFAOYSA-L

Smiles

Cn1cnc2c1c(=O)[nH]c(=O)n2C.c1ccc(c(c1)C(=O)[O-])[O-].[Ca+2]