4-Methoxyglucobrassicin

CAS Registry Number®

83327-21-3
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CAS Name

4-Methoxyglucobrassicin

Molecular Formula

C17H22N2O10S2

Molecular Mass

478.49

Cite this Page

4-Methoxyglucobrassicin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=83327-21-3 (retrieved 2024-05-21) (CAS RN: 83327-21-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1

InChIKey

InChIKey=IIAGSABLXRZUSE-UFRBAHOGSA-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=CC3OC

Canonical SMILES

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

Other Names for this Substance

  • β-D-Glucopyranose, 1-thio-, 1-[4-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate]
  • 4-Methoxyglucobrassicin
  • (4-Methoxy-3-indolylmethyl)glucosinolate
  • 4-Methoxyindol-3-methyl glucosinolate

Deleted or Replaced CAS Registry Numbers

96828-26-1, 863507-79-3

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