3-Oxotetradecanoyl-CoA

Base Information

• Chemical Name: 3-Oxotetradecanoyl-CoA
• CAS No.: 122364-86-7
• Molecular Formula: C35H60 N7 O18 P3 S
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID101294130
• Wikidata: Q27103864
• Metabolomics Workbench ID: 51827
• Mol file: 122364-86-7.mol

Synonyms:3-Oxotetradecanoyl-CoA;3-oxomyristoyl-CoA;122364-86-7;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-3-[;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate};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-oxotetradecanethioate;CHEBI:28726;S-(3-oxotetradecanoate;3-ketotetradecanoyl-CoA;3-oxomyristoyl-Coenzyme A;S-(3-oxotetradecanoic acid;S-(3-oxotetradecanoate) CoA;SCHEMBL1332729;DTXSID101294130;S-(3-oxotetradecanoate) Coenzyme A;LMFA07050256;Coenzyme A, S-(3-oxotetradecanoate);(Acyl-CoA);[M+H]+;C05261;Q27103864;5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}3'-phosphoadenosine

Chemical Property of 3-Oxotetradecanoyl-CoA

Chemical Property:

• Refractive Index: 1.648
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 0.00000
• Density: 1.61g/cm³
• LogP: 0.00000
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 32
• Exact Mass: 991.29284026
• Heavy Atom Count: 64
• Complexity: 1670

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCCCCCC(=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: CCCCCCCCCCCC(=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