Neoglucobrassicin
Basic information
- CAS
5187-84-8- Standard SMILES
COn1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21- InChIKey
PKKMITFKYRCCOL-CMZRPVNOSA-N- Molecular formula
- C17H22N2O10S2
- Average molar mass
- 478.5 g/mol
- Monoisotopic mass
- 478.07158725
Overview
structure in first source
Names & identifiers
- Preferred name
- Neoglucobrassicin
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
- English name
- 1-methoxy-3-indolylmethylglucosinolate
- Molecular formula
- C17H22N2O10S2
- Molecular weight
- 478.49
Names & synonyms
Neoglucobrassicin5187-84-8CHEBI:27506nGBS cpdRefChem:9276171-S-(2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl)-1-thio-beta-D-glucopyranose1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioateorb1682034DTXSID10966204C08424Q27103170
Show more names
NeoglucobrassinNEOGLUCOBRASSICANneo-GlucobrassicineSimvastatin Impurity 43Neoglucobrassicin potassiumNeoglucobrassicin potassium salt1-METHOXYINDOL-3-YLMETHYLGLUCOSINOLATE1-methoxy-3-indolylmethylglucosinolate1-Methoxyindole-3-ilmethyl glucosinolate(1-methoxy-3-indolylmethylglucosinolate)Neoglucobrassicin
1-S-[2-(1-Methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose(((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
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 214 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 733
Chemistry & industry
Applications
UsesNeoglucobrassicin is an endogenous metabolite that can be isolated from the seeds of the plant Sinapis alba L.
Additional notes
DefinitionChEBI: An indolyl carbohydrate that is glucobrassicin methoxy substituted at position 1 of the indole moiety.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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