trans-Sinapate
PubChem CID: 54710960
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | trans-sinapate, 3,5-dimethoxy-4-hydroxycinnamate, E-sinapate, CHEBI:30023, 4-hydroxy-3,5-dimethoxycinnamate, Q27104099, (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 78.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenolate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C11H11O5- |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCMORTLOPMLEFB-ONEGZZNKSA-M |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.234 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.294 |
| Compound Name | trans-Sinapate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 223.061 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 223.061 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 223.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9761647999999994 |
| Inchi | InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+ |
| Smiles | COC1=CC(=CC(=C1[O-])OC)/C=C/C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Saccharinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients