Basic information
- CAS
81424-65-9- 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@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(Oc2ccccc2)c1- InChIKey
KYFVEPCCDJEYRH-XWBFYVKYSA-N- Molecular formula
- C34H44N7O18P3S
- Average molar mass
- 963.7 g/mol
- Monoisotopic mass
- 963.16763975
Overview
important for detoxification & elimination of endogenous metabolites & xenobiotics
Names & identifiers
- Preferred name
- 3-Phenoxybenzoyl-coenzyme A
- 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] 3-phenoxybenzenecarbothioate
- English name
- 3-phenoxybenzoyl-coenzyme A
- Molecular formula
- C34H44N7O18P3S
- Molecular weight
- 963.74
Names & synonyms
3-Phenoxybenzoyl-coenzyme A3-Phenoxybenzoyl-coaCoenzyme A, 3-phenoxybenzoyl-81424-65-9DTXSID101346228Coenzyme A, S-(3-phenoxybenzoate)RefChem:911599DTXCID4017748943-Phenoxybenzoyl-CoA; (Acyl-CoA); [M+H]+;Coenzyme A, S-(3-phenoxybenzoate) (9CI)
Database identifiers
- CAS
81424-65-9- PubChem CID
- 196192
- DTXSID
DTXSID101346228
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 398 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 23
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,700
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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