(2Z,4E,7R,8S)-2,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydeca-2,4-dienedioic acid
PubChem CID: 162919547
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2Z,4E,7R,8S)-2,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydeca-2,4-dienedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C18H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHRWRZSKZMYJOX-SKIQXMCSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.785 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.481 |
| Compound Name | (2Z,4E,7R,8S)-2,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydeca-2,4-dienedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.4353544000000005 |
| Inchi | InChI=1S/C18H28O10/c1-9(5-3-4-6-10(2)17(25)26)11(7-13(20)21)27-18-16(24)15(23)14(22)12(8-19)28-18/h3-4,6,9,11-12,14-16,18-19,22-24H,5,7-8H2,1-2H3,(H,20,21)(H,25,26)/b4-3+,10-6-/t9-,11+,12-,14-,15+,16-,18-/m1/s1 |
| Smiles | C[C@H](C/C=C/C=C(/C)\C(=O)O)[C@H](CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| 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