Heptadecanoyl-coa

Base Information

• Chemical Name: Heptadecanoyl-coa
• CAS No.: 3546-17-6
• Molecular Formula: C38H68N7O17P3S
• Molecular Weight: 1019.97
• DSSTox Substance ID: DTXSID201316404
• Wikidata: Q27144642
• Metabolomics Workbench ID: 38908
• Mol file: 3546-17-6.mol

Synonyms:coenzyme A, heptadecanoyl-;coenzyme A, heptadecyl-;heptadecanoyl-CoA;heptadecanoyl-coenzyme A;heptadecyl-CoA;heptadecyl-coenzyme A

Chemical Property of Heptadecanoyl-coa

Chemical Property:

• Refractive Index: 1.629
• PSA: 418.36000
• Density: 1.53 g/cm³
• LogP: 5.89910
• Storage Temp.: −20°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 35
• Exact Mass: 1019.36052589
• Heavy Atom Count: 66
• Complexity: 1640

Purity/Quality:

98%,99%, ^*data from raw suppliers

n-Heptadecanoyl coenzyme A lithium salt ≥90% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCC(=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: CCCCCCCCCCCCCCCCC(=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: 17:0 Coenzyme A or heptadecanoyl Coenzyme A (ammonium salt) has been used as an internal standard for long-chain acyl-CoA (LCACoA) analysis by liquid chromatography/tandem mass spectrometry. It has also been used as an internal standard to measure the percentage recovery of fatty acyl-CoAs by high performance liquid chromatography.