3-Oxooctanoyl-CoA

Base Information

• Chemical Name: 3-Oxooctanoyl-CoA
• CAS No.: 54684-64-9
• Molecular Formula: C29H48N7O18P3S
• Molecular Weight: 907.71
• Wikidata: Q27103595
• Metabolomics Workbench ID: 51646
• Mol file: 54684-64-9.mol

Synonyms:3-Oxooctanoyl-CoA;3-ketooctanoyl-coenzyme A;3-ketooctanoyl-CoA;3-oxooctanoyl-coenzyme A;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate};C05267;SCHEMBL1333244;CHEBI:28264;LMFA07050249;Q27103595;S-[2-[3-[[(2R)-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-oxooctanethioate

Chemical Property of 3-Oxooctanoyl-CoA

Chemical Property:

• PSA: 442.41000
• LogP: 2.46600
• XLogP3: -3.9
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 26
• Exact Mass: 907.19893987
• Heavy Atom Count: 58
• Complexity: 1560

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=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: CCCCCC(=O)CC(=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

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