Einecs 222-991-0
PubChem CID: 107452
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3688-75-3, EINECS 222-991-0, SCHEMBL4195474, DTXSID60958078, NS00122031, hex-2-ulofuranosyl hex-2-ulofuranosyl-(2->6)hexopyranoside, O-beta-D-Fructofuranosyl-(1.6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -5.5 |
| Molecular Formula | C18H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQFMTRMPFIZQJF-MBBOGVHQSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.13 |
| Rotatable Bond Count | 9.0 |
| Logd | -2.882 |
| Compound Name | Einecs 222-991-0 |
| 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 | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1166843999999994 |
| Inchi | InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16?,17-,18+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients