Neoglucobrassicin

Base Information

• Chemical Name: Neoglucobrassicin
• CAS No.: 5187-84-8
• Molecular Formula: C₁₇H₂₂N₂O₁₀S₂
• Molecular Weight: 478.501
• Nikkaji Number: J390.324I
• Wikidata: Q76309363
• Metabolomics Workbench ID: 51348
• Mol file: 5187-84-8.mol

Synonyms:Neoglucobrassicin;MIMG;5187-84-8;1-Methoxy-3-indolylmethyl glucosinolate;1-Methoxy-3-indolylmethylglucosinolate;1-methoxyindol-3-ylmethylglucosinolate;1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose;CHEBI:27506;C17H22N2O10S2;AKOS040762104;beta-D-Glucopyranose, 1-thio-, 1-(1-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate)

Chemical Property of Neoglucobrassicin

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 213.95000
• Density: g/cm³
• LogP: -0.01100
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 478.07158725
• Heavy Atom Count: 31
• Complexity: 733

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
• Isomeric SMILES: CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O