(3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
PubChem CID: 131751993
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Description | Isolated from diseased Carthamus tinctorius (safflower). Safynol is found in safflower, fats and oils, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty alcohols |
| Molecular Formula | C13H12O2 |
| Inchi Key | GVCJUCQUVWZELI-JSQGHLFOSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Safynol |
| Compound Name | (3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol |
| Kingdom | Organic compounds |
| Exact Mass | 200.084 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 200.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2-,11-10+ |
| Smiles | C/C=C\C#CC#CC#C/C=C/C(CO)O |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Long-chain fatty alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all