GlcA(b1-6)b-Glc
PubChem CID: 21599608
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C12H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOOPHLDCWPOWDX-XZZVKZRASA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.074 |
| Rotatable Bond Count | 4.0 |
| Logd | -2.669 |
| Compound Name | GlcA(b1-6)b-Glc |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 356.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0437639999999997 |
| Inchi | InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3-,4+,5+,6+,7-,8-,9+,11-,12-/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
| Nring | 2.0 |
| 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