Corynebactin

Base Information

• Chemical Name: Corynebactin
• CAS No.: 95536-41-7
• Molecular Formula: C39H42 N6 O18
• Molecular Weight: 882.78018
• UNII: 36PG6K45CP
• DSSTox Substance ID: DTXSID101045559
• Nikkaji Number: J1.709.027E
• Wikipedia: Bacillibactin
• Wikidata: Q14931586
• Metabolomics Workbench ID: 54397
• Mol file: 95536-41-7.mol

Synonyms:corynebactin

Chemical Property of Corynebactin

Chemical Property:

• Boiling Point: 1351.3°Cat760mmHg
• Flash Point: 771°C
• PSA: 374.88000
• Density: 1.61g/cm³
• LogP: 0.11850
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 12
• Exact Mass: 882.25555851
• Heavy Atom Count: 63
• Complexity: 1510

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(=O)OC(C(C(=O)OC(C(C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O
• Isomeric SMILES: C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O