Glc(a1-2)[Man(a1-3)]Man(a1-2)Man(a1-2)b-Man
PubChem CID: 162969025
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| Topological Polar Surface Area | 427.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -9.0 |
| Is Pains | False |
| Molecular Formula | C30H52O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGFRDUYOMUNVKO-TXSKYXNCSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Glc(a1-2)[Man(a1-3)]Man(a1-2)Man(a1-2)b-Man |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 828.275 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 828.275 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 828.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.5247359999999959 |
| Inchi | InChI=1S/C30H52O26/c31-1-6-13(38)18(43)23(26(47)48-6)54-29-24(19(44)14(39)9(4-34)51-29)55-30-25(56-28-21(46)17(42)12(37)8(3-33)50-28)22(15(40)10(5-35)52-30)53-27-20(45)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26-,27-,28-,29-,30-/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients