3-o-Methylglucuronic acid
PubChem CID: 87595821
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-o-methylglucuronic acid, SCHEMBL3922086 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5R)-2,3,5-trihydroxy-4-methoxy-6-oxohexanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C7H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBWZJBAVAXWBED-BGPJRJDNSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -0.196 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.794 |
| Compound Name | 3-o-Methylglucuronic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 208.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5442707999999999 |
| Inchi | InChI=1S/C7H12O7/c1-14-6(3(9)2-8)4(10)5(11)7(12)13/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6+/m0/s1 |
| Smiles | CO[C@H]([C@H](C=O)O)[C@@H]([C@@H](C(=O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grazielia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients