Basic information
- CAS
4752-33-4- Standard SMILES
CCCCC(=O)SCCNC(=O)CCNC(=O)C(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
RXUATCUKICAIOA-TVCSPYKZSA-N- Molecular formula
- C26H44N7O17P3S
- Average molar mass
- 851.7 g/mol
- Monoisotopic mass
- 851.17272513
Names & identifiers
- Preferred name
- Pentanoyl-CoA; (Acyl-CoA); [M+H]+
- IUPAC
- 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] pentanethioate
- English name
- valeryl-coenzyme A
- Molecular formula
- C26H44N7O17P3S
- Molecular weight
- 851.65
Names & synonyms
SCHEMBL27830848DTXSID40963867Pentanoyl-CoA; (Acyl-CoA); [M+H]+;5'-O-[{[{3,4-Dihydroxy-4-[(3-hydroxy-3-{[2-(pentanoylsulfanyl)ethyl]imino}propyl)imino]-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)9-{5-O-[{[{3,4-Dihydroxy-4-[(3-hydroxy-3-{[2-(pentanoylsulfanyl)ethyl]imino}propyl)imino]-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-aminepentanoyl-CoAValeryl CoAvaleryl-coenzyme ACoenzyme A, S-pentanoateAdenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(valerylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
Database identifiers
- CAS
4752-33-4- PubChem CID
- 439337
- DTXSID
DTXSID40963867- Nikkaji
- J363.722K
Properties
Computed structural properties
- XLogP
- -4.2
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 23
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,430
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.79 · 1.79±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite PathwaysValproic Acid Metabolism Pathway
Applications
UsesPentanoyl Coenzyme A (pentanoyl-CoA) Free acid is a short-chain fatty acyl-CoA. Pentanoyl Coenzyme A is a metabolite of 3-oxovalproyl-CoA[1].
Suppliers2 total
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
Additional notes
DefinitionChEBI: A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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