Isodomoic acid A

Base Information

• Chemical Name: Isodomoic acid A
• CAS No.: 101899-44-9
• Molecular Formula: C15H21 N O6
• Molecular Weight: 311.3303
• DSSTox Substance ID: DTXSID60880087
• Nikkaji Number: J830.868C,J830.869A
• Wikidata: Q82003363
• Metabolomics Workbench ID: 143754
• Mol file: 101899-44-9.mol

Synonyms:isodomoic acid A

Chemical Property of Isodomoic acid A

Chemical Property:

• Vapor Pressure: 2.55E-16mmHg at 25°C
• Boiling Point: 607.4°Cat760mmHg
• Flash Point: 321.2°C
• Density: 1.276g/cm³
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 311.13688739
• Heavy Atom Count: 22
• Complexity: 522

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCC=C(C)C(=O)O)C1CNC(C1CC(=O)O)C(=O)O
• Isomeric SMILES: C/C(=C/C/C=C(\C)/C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O

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