(2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one
PubChem CID: 101648402
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| Compound Synonyms | (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one, CHEBI:173700, (6E,10E)-12-HYDROXY-2,6,10-TRIMETHYLDODECA-2,6,10-TRIEN-4-ONE |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Stress metabolite of Ipomoea batatas (sweet potato). (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one is found in root vegetables and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCXVMWVWGVWZPY-CCLLZULESA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.132 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.285 |
| Compound Name | (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1114009999999994 |
| Inchi | InChI=1S/C15H24O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,16H,5-6,9,11H2,1-4H3/b13-8+,14-7+ |
| Smiles | CC(=CC(=O)C/C(=C/CC/C(=C/CO)/C)/C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Evolvulus Alsinoides (Plant) Rel Props:Source_db:cmaup_ingredients