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Chemical structure of Glucoerucin potassium

GC72058

Glucoerucin potassium

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

Glucoerucin potassium is a 4-methylthiobutylglucosinolate that can be found in seeds of Eruca sativa Mill

ChemicalCAS15592-37-7MW459.6FormulaC12H22KNO9S3
CAS number
15592-37-7
Molecular weight
459.6
Formula
C12H22KNO9S3
Solubility
DMSO ： 11·49 mg/mL (25·00 mM; Need ultrasonic and warming; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
CFTVNYXGWYKWFH-DHPXDJSUSA-M
Catalogue number
GC72058
Brand
GLPBIO
Computed properties PubChem CID 155293714 · TPSA 228 Ų · H-bond donors 4 · H-bond acceptors 12
TPSA
228 Ų
H-bond donors
4
H-bond acceptors
12
Rotatable bonds
10
Heavy atoms
26

SMILES CSCCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]

Computed descriptors from PubChem (CID 155293714), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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