(2S,3S,4R,5R)-2,3-dihydroxy-4,5-dimethoxy-6-oxohexanoic acid
PubChem CID: 163190699
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4R,5R)-2,3-dihydroxy-4,5-dimethoxy-6-oxohexanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Molecular Formula | C8H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTXBTGQHWHSMGL-AXMZGBSTSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.277 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.639 |
| Compound Name | (2S,3S,4R,5R)-2,3-dihydroxy-4,5-dimethoxy-6-oxohexanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 222.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5737033999999999 |
| Inchi | InChI=1S/C8H14O7/c1-14-4(3-9)7(15-2)5(10)6(11)8(12)13/h3-7,10-11H,1-2H3,(H,12,13)/t4-,5-,6-,7-/m0/s1 |
| Smiles | CO[C@@H](C=O)[C@@H]([C@H]([C@@H](C(=O)O)O)O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Altissimum (Plant) Rel Props:Source_db:cmaup_ingredients