Glucobrassicin

CAS Registry Number®

4356-52-9

CAS Name

Glucobrassicin

Molecular Formula

C16H20N2O9S2

Molecular Mass

448.47

Cite this Page

Glucobrassicin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4356-52-9 (retrieved 2024-11-22) (CAS RN: 4356-52-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    149-150 °C

Source(s)

Other Names and Identifiers

InChI

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)/t11-,13-,14+,15-,16+/m1/s1

InChIKey

InChIKey=DNDNWOWHUWNBCK-JZYAIQKZSA-N

SMILES

C(C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(=O)(=O)O)C=2C=3C(NC2)=CC=CC3

Canonical SMILES

O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CNC=3C=CC=CC32

Other Names for this Substance

  • β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-1H-indole-3-ethanimidate]
  • Glucobrassicin
  • Glucopyranose, 1-thio-, 1-indole-3-acetohydroximate NO-(hydrogen sulfate), β-D-
  • Indolylmethyl glucosinolate
  • 3-Indolylmethyl glucosinolate

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Deleted or Replaced CAS Registry Numbers

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