2-Methylacetoacetyl-coa

Base Information

• Chemical Name: 2-Methylacetoacetyl-coa
• CAS No.: 6712-01-2
• Molecular Formula: C26H42 N7 O18 P3 S
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID70986160
• Nikkaji Number: J3.056.782J
• Wikipedia: 2-Methylacetoacetyl-CoA
• Metabolomics Workbench ID: 50094
• Mol file: 6712-01-2.mol

Synonyms:2-methylacetoacetyl-CoA;2-methylacetoacetyl-coenzyme A;coenzyme A, 2-methylacetoacetyl-

Chemical Property of 2-Methylacetoacetyl-coa

Chemical Property:

• PSA: 0.00000
• LogP: 0.00000
• XLogP3: -5.2
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 22
• Exact Mass: 865.15198968
• Heavy Atom Count: 55
• Complexity: 1530

Purity/Quality:

95% ^*data from raw suppliers

2-MethylacetoacetylCoA ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
• Isomeric SMILES: CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
• Uses: 2-Methylacetoacetyl CoA is an intermediate in the catabolic pathway of isoleucine.

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