benzoylacetyl-CoA
PubChem CID: 9543204
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| Compound Synonyms | benzoylacetyl-CoA, Benzoylacetyl-Coenzyme A, 3-oxo-3-phenylpropionyl-CoA, 3-oxo-3-phenylpropionyl-coenzyme A, 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)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-oxo-3-phenylpropanethioate, Benzoyl acetyl-CoA, (Acyl-CoA), [M+H]+, , Benzoylacetyl coenzyme A, SCHEMBL379992, CHEBI:27388, C07118, Q27103101 |
|---|---|
| Topological Polar Surface Area | 406.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 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-oxo-3-phenylpropanethioate |
| Prediction Hob | 0.0 |
| Xlogp | -4.1 |
| Molecular Formula | C30H42N7O18P3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHDPIYICCBKNNJ-FUEUKBNZSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.386 |
| Rotatable Bond Count | 23.0 |
| Logd | -1.269 |
| Compound Name | benzoylacetyl-CoA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 913.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 913.152 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 913.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.026688793220338 |
| Inchi | InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1 |
| Smiles | CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients