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Chemical structure of Glucobrassicin potassium

GC76384

Glucobrassicin potassium

Also known as potassium [(E)-[2-(1H-indol-2-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

Glucobrassicin potassium is a glucosinolate (GSL) isolated from wild carrot (Raphanus raphanistrum L

ChemicalCAS143231-38-3MW486.56FormulaC16H19KN2O9S2
CAS number
143231-38-3
Molecular weight
486.56
Formula
C16H19KN2O9S2
Solubility
H2O： 125 mg/mL (256·91 mM; Need ultrasonic)
InChIKey
ICVHMAVPAPROCX-YBOYLLCLSA-M
Catalogue number
GC76384
Brand
GLPBIO
Computed properties PubChem CID 162639098 · TPSA 218 Ų · H-bond donors 5 · H-bond acceptors 11
TPSA
218 Ų
H-bond donors
5
H-bond acceptors
11
Rotatable bonds
7
Heavy atoms
30

SMILES C1=CC=C2C(=C1)C=C(N2)C/C(=N\OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O.[K+]

Computed descriptors from PubChem (CID 162639098), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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