3-ketodecanoyl-CoA

Base Information

• Chemical Name: 3-ketodecanoyl-CoA
• CAS No.: 50411-91-1
• Molecular Formula: C31H52N7O18P3S
• Molecular Weight: 935.777
• DSSTox Substance ID: DTXSID80331506
• Nikkaji Number: J2.755.094K
• Mol file: 50411-91-1.mol

Synonyms:3-ketodecanoyl-CoA;50411-91-1;S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxodecanethioate;3-Oxodecanoyl-CoA;(Acyl-CoA);[M+H]+;DTXSID80331506

Chemical Property of 3-ketodecanoyl-CoA

Chemical Property:

• PSA: 442.41000
• LogP: 3.24620
• XLogP3: -2.8
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 28
• Exact Mass: 935.23024000
• Heavy Atom Count: 60
• Complexity: 1600

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)CC(=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: CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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

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