4-Hydroxyglucobrassicin

CAS Registry Number®

83327-20-2
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CAS Name

4-Hydroxyglucobrassicin

Molecular Formula

C16H20N2O10S2

Molecular Mass

464.47

Cite this Page

4-Hydroxyglucobrassicin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=83327-20-2 (retrieved 2024-09-19) (CAS RN: 83327-20-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1

InChIKey

InChIKey=CSMYCLLHRFFFLG-IRHMCKRBSA-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=CC3O

Canonical SMILES

O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CNC=3C=CC=C(O)C32

Other Names for this Substance

  • β-D-Glucopyranose, 1-thio-, 1-[4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate]
  • 4-Hydroxyglucobrassicin
  • (4-Hydroxy-3-indolylmethyl)glucosinolate

Deleted or Replaced CAS Registry Numbers

119499-50-2, 260561-21-5, 953028-98-3