(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
PubChem CID: 5281155
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| Compound Synonyms | (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol, CHEBI:8995, Q27108208 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C13H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVCJUCQUVWZELI-BJGIVKRHSA-N |
| Fcsp3 | 0.2307692307692307 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.6126694 |
| 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+/t13-/m0/s1 |
| Smiles | C/C=C/C#CC#CC#C/C=C/[C@@H](CO)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients