[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4E,6E)-8-hydroxy-2,7-dimethylocta-4,6-dienoate
PubChem CID: 163022538
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4E,6E)-8-hydroxy-2,7-dimethylocta-4,6-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C16H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKBSXSWJOQRTRW-RUMMPYIMSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.378 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.023 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4E,6E)-8-hydroxy-2,7-dimethylocta-4,6-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.3650312000000004 |
| Inchi | InChI=1S/C16H26O8/c1-9(7-17)5-3-4-6-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h3-5,10-14,16-21H,6-8H2,1-2H3/b4-3+,9-5+/t10-,11-,12-,13+,14-,16+/m1/s1 |
| Smiles | C[C@H](C/C=C/C=C(\C)/CO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pterocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gnaphalium Gaudichaudianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sanguinaria Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients