Gal(a1-6)Man(b1-4)a-Man
PubChem CID: 162928536
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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 | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -6.9 |
| Is Pains | False |
| Molecular Formula | C18H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWEGMIWEEQEYGQ-VJCRMPGHSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Gal(a1-6)Man(b1-4)a-Man |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.828884399999999 |
| Inchi | InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients