7-Desmethylmicrocystin RR

Base Information

• Chemical Name: 7-Desmethylmicrocystin RR
• CAS No.: 131022-02-1
• Molecular Formula: C48H73 N13 O12
• Molecular Weight: 1024.17312
• DSSTox Substance ID: DTXSID101046040
• Nikkaji Number: J529.380D
• Wikidata: Q104246641
• Metabolomics Workbench ID: 160159
• Mol file: 131022-02-1.mol

Synonyms:7-demethylmicrocystin RR;7-desmethyl-microcystin-RR;7-desmethylmicrocystin RR

Chemical Property of 7-Desmethylmicrocystin RR

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.37g/cm³
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 17
• Exact Mass: 1023.55016481
• Heavy Atom Count: 73
• Complexity: 2080

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Chemical Classes: Microcystin
• Canonical SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)NC(=O)CCC(NC1=O)C(=O)O)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
• Isomeric SMILES: C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C