docosanoyl-CoA
Basic information
- CAS
24330-89-0- Standard SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O- InChIKey
NDDZLVOCGALPLR-GNSUAQHMSA-N- Molecular formula
- C43H78N7O17P3S
- Average molar mass
- 1,090.1 g/mol
- Monoisotopic mass
- 1,089.43877621
Overview
Docosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. It is a saturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is functionally related to a docosanoic acid. It is a conjugate acid of a docosanoyl-CoA(4-).
Names & identifiers
- Preferred name
- docosanoyl-CoA
- IUPAC
- 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] docosanethioate
- English name
- behenyl-coenzyme A
- Molecular formula
- C43H78N7O17P3S
- Molecular weight
- 1090.11
Names & synonyms
Behenyl-coenzyme ABehenoyl-CoABehenyl-coaDocosanoyl-CoA24330-89-0behenyl CoAbehenoyl-Coenzyme Adocosanoyl-coenzyme ACoenzyme A, behenyl-CHEBI:65088DTXSID601790693'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(docosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
Show more names
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] docosanethioate3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-((2-((docosanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)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) docosanethioateRefChem:920561DTXCID40101560S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] docosanethioateCoenzyme A, S-docosanoateBehenoyl-CoA; Docosanoyl-CoA
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 40
- Heavy atoms
- 71
- Formal charge
- 0
- Complexity
- 1,730
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physicochemical properties
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid.
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