Basic information
- CAS
13131-49-2- Standard SMILES
CC(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)C(O)C(=O)NCCC(=O)NCCSC=O- InChIKey
SXMOKYXNAPLNCW-BWGWEBPHSA-N- Molecular formula
- C22H36N7O17P3S
- Average molar mass
- 795.5 g/mol
- Monoisotopic mass
- 795.11012487
Overview
Formyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Formyl coenzyme A
- 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] methanethioate
- English name
- 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] methanethioate
- Molecular formula
- C22H36N7O17P3S
- Molecular weight
- 0
Names & synonyms
Formyl coenzyme ASCHEMBL28352102formyl-CoA; (Acyl-CoA); [M+H]+;Formyl-CoAformyl-coenzyme ACoenzyme A, S-formateS-[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] methanethioate
Database identifiers
- CAS
13131-49-2- PubChem CID
- 439313
Properties
Computed structural properties
- XLogP
- -5.6
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 20
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,330
Experimental & physicochemical properties
LogP-3.783
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Metabolite PathwaysOxidation of Branched Chain Fatty Acids
Suppliers1 total
上海楷森生物科技有限公司17558870519 · [email protected]
Additional notes
DefinitionChEBI: Formyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid. It has a role as an Escherichia coli metabolite. It is functionally related to a formic acid. It is a conjugate acid of a formyl-CoA(4-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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