[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxybutoxy]oxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate
PubChem CID: 102448009
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxybutoxy]oxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C16H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPDSPQGVZKJYIN-PCNPAADKSA-N |
| Fcsp3 | 0.9375 |
| Logs | -1.047 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.221 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxybutoxy]oxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.34761720000000007 |
| Inchi | InChI=1S/C16H30O10/c1-4-9(18)6-24-14-13(21)12(20)11(19)10(26-14)7-25-15(22)16(23,5-2)8(3)17/h8-14,17-21,23H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13-,14-,16+/m1/s1 |
| Smiles | CC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)[C@](CC)([C@@H](C)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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