L-Glc3Me(b1-4)L-Glc3Me(b1-4)b-L-Qui
PubChem CID: 162885417
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-5-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.8 |
| Molecular Formula | C20H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWNPCKQTNZCVMH-ZLCPORPESA-N |
| Fcsp3 | 1.0 |
| Logs | -0.577 |
| Rotatable Bond Count | 8.0 |
| Logd | -2.105 |
| Compound Name | L-Glc3Me(b1-4)L-Glc3Me(b1-4)b-L-Qui |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.4845433999999984 |
| Inchi | InChI=1S/C20H36O15/c1-6-14(10(24)11(25)18(28)31-6)34-20-13(27)17(30-3)15(8(5-22)33-20)35-19-12(26)16(29-2)9(23)7(4-21)32-19/h6-28H,4-5H2,1-3H3/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OC)O)OC)O |
| Nring | 3.0 |
| 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