Glc(b1-3)[Fru(b2-6)]a-Glc
PubChem CID: 16035193
Connections displayed (default: 10).
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| Topological Polar Surface Area | 269.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3S,4R,5R)-2-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -6.6 |
| Molecular Formula | C18H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZPMNKBKBBYPRK-MNBLMWQZSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.548 |
| Rotatable Bond Count | 7.0 |
| Logd | -2.84 |
| Compound Name | Glc(b1-3)[Fru(b2-6)]a-Glc |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.6398844 |
| Inchi | InChI=1S/C18H32O16/c19-1-6-9(23)11(25)12(26)17(33-6)34-14-10(24)7(32-16(29)13(14)27)3-31-18(4-20)15(28)8(22)5(21)2-30-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+,15+,16+,17+,18+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients