[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate
PubChem CID: 102448008
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | IEBUCRGBNOQXDE-JPJORWPYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.173 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 352.38 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -0.6273560000000002 |
| Inchi | InChI=1S/C15H28O9/c1-5-15(21,8(4)16)14(20)22-6-9-10(17)11(18)12(19)13(24-9)23-7(2)3/h7-13,16-19,21H,5-6H2,1-4H3/t8-,9-,10-,11+,12-,13-,15+/m1/s1 |
| Smiles | CC[C@]([C@@H](C)O)(C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)C)O)O)O)O |
| Xlogp | -1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H28O9 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Conrauana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients