Persenone A, (S)-
PubChem CID: 102012882
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| Compound Synonyms | (-)-Persenone A, Persenone A, (S)-, Persenone A, (-)-, M3B4LGL6TP, UNII-M3B4LGL6TP, 5,12,15-Heneicosatrien-4-one, 1-(acetyloxy)-2-hydroxy-, (2S,5E,12Z,15Z)-, 215117-16-1, ((2S,5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trienyl) acetate, [(2S,5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trienyl] acetate, (S)-persenone a, Q27283430 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S,5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C23H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLWJMUPPJKELEC-SEABYAGLSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.028 |
| Rotatable Bond Count | 18.0 |
| Logd | 3.263 |
| Compound Name | Persenone A, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.671928600000001 |
| Inchi | InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+/t23-/m0/s1 |
| Smiles | CCCCC/C=C\C/C=C\CCCCC/C=C/C(=O)C[C@@H](COC(=O)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients