Gal(b1-4)Gal(?1-4)Gal(b1-4)Gal(b1-4)Gal(b1-2b)Fruf
PubChem CID: 11972400
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| Topological Polar Surface Area | 506.0 |
|---|---|
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -12.3 |
| Molecular Formula | C36H62O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMKYJQIVVYKNIO-GGEMGBDXSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.42 |
| Rotatable Bond Count | 17.0 |
| Logd | -5.836 |
| Compound Name | Gal(b1-4)Gal(?1-4)Gal(b1-4)Gal(b1-4)Gal(b1-2b)Fruf |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 990.328 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 990.328 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 990.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.875061799999994 |
| Inchi | InChI=1S/C36H62O31/c37-1-8-14(44)16(46)21(51)31(57-8)62-26-10(3-39)58-32(22(52)17(26)47)63-27-11(4-40)59-33(23(53)18(27)48)64-28-12(5-41)60-34(24(54)19(28)49)65-29-13(6-42)61-35(25(55)20(29)50)67-36(7-43)30(56)15(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32?,33+,34+,35+,36+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)CO)CO)CO)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Huperzia Selago (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Trollius Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients