Persenone B
PubChem CID: 9975455
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| Compound Synonyms | Persenone B, 8LOH1O4775, 215117-09-2, UNII-8LOH1O4775, [(E)-2-hydroxy-4-oxononadec-5-enyl] acetate, (5E)-1-(Acetyloxy)-2-hydroxy-5-nonadecen-4-one, 5-Nonadecen-4-one, 1-(acetyloxy)-2-hydroxy-, (5E)-, ((E)-2-hydroxy-4-oxononadec-5-enyl) acetate, SCHEMBL898631, CHEBI:66736, 2S-hydroxy-4-oxononadeca-5E-en-1-yl acetate, Q27135358 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-2-hydroxy-4-oxononadec-5-enyl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C21H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSLYZXQQSWFUHY-FOCLMDBBSA-N |
| Fcsp3 | 0.8095238095238095 |
| Rotatable Bond Count | 18.0 |
| Compound Name | Persenone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.277 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.8631922 |
| Inchi | InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h15-16,21,24H,3-14,17-18H2,1-2H3/b16-15+ |
| Smiles | CCCCCCCCCCCCC/C=C/C(=O)CC(COC(=O)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:cmaup_ingredients