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Substance Name: Glucobrassicin
RN: 4356-52-9
UNII: EA6EH0IU89
InChIKey: DNDNWOWHUWNBCK-ADSQBLAHSA-N

Note

  • Isolated from Brussels sprouts.

Molecular Formula

  • C16-H20-N2-O9-S2

Molecular Weight

  • 448.471
 
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Names and Synonyms

Name of Substance

  • Glucobrassicin

Synonyms

  • 3-IMG
  • 3-Indolylmethyl glucosinolate
  • 3-Indolylmethylglucosinolate
  • Indolylmethyl glucosinolate
  • Indolylmethylglucosinolate
  • UNII-EA6EH0IU89

Systematic Name

  • beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-1H-indole-3-ethanimidate)

Registry Numbers

CAS Registry Number

  • 4356-52-9

FDA UNII

  • EA6EH0IU89

Other Registry Numbers

  • 11013-70-0
  • 1192825-80-1
  • 217652-08-9
  • 31015-05-1

System Generated Number

  • 0004356529

Structure Descriptors

InChI

1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16?/m1/s1

InChIKey

DNDNWOWHUWNBCK-ADSQBLAHSA-N

Smiles

c1ccc2c(c1)c(c[nH]2)C/C(=N\OS(=O)(=O)O)/SC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O