Cas no 5187-84-8 (1-Methoxy-3-indolylmethyl glucosinolate)

1-Methoxy-3-indolylmethyl glucosinolate structure
5187-84-8 structure
Product Name:1-Methoxy-3-indolylmethyl glucosinolate
CAS No:5187-84-8
MF:C17H22N2O10S2
MW:478.49400
CID:373777
PubChem ID:656565
Update Time:2024-10-29

1-Methoxy-3-indolylmethyl glucosinolate Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranose, 1-thio-,1-[1-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate]
    • 1-methoxy-3-indolylmethylglucosinolate
    • MIMG
    • Neoglucobrassicin
    • 1-Methoxy-3-indolylmethyl glucosinolate
    • 1-methoxyindol-3-ylmethylglucosinolate
    • 1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
    • Neoglucobrassicin (N-Methoxy-3-indolmethyl-GS)
    • 1-S-[2-(1-Methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose
    • beta-D-Glucopyranose, 1-thio-, 1-(1-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate)
    • 1-Methoxy-3-indolylmethylglucosinolate potassium salt
    • 5187-84-8(Free acid)
    • 5187-84-8
    • 1ST157701K
    • AKOS040762104
    • (((2-(1-Methoxy-1H-indol-3-yl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)ethylidene)amino)oxy)sulfonic acid
    • CHEBI:27506
    • DTXSID10966204
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
    • C08424
    • Q27103170
    • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
    • ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
    • Inchi: 1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1
    • InChI Key: PKKMITFKYRCCOL-JMZFCNQTSA-N
    • SMILES: S(/C(/C([H])([H])C1=C([H])N(C2=C([H])C([H])=C([H])C([H])=C12)OC([H])([H])[H])=N\OS(=O)(=O)O[H])[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H]

Computed Properties

  • Exact Mass: 477.06383
  • Monoisotopic Mass: 478.07158725g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 8
  • Complexity: 733
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 214
  • XLogP3: 0.3

Experimental Properties

  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • PSA: 183.1

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