Chemical Name - Stachyose
Mol Weight - 666.576
Smiles - OC[C@H]([C@H]([C@@H]1O)O)O[C@@]1(CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H](CO[C@H]([C@@H]([C@H]2O)O)O[C@H](CO[C@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H]1O
Mol Weight - 666.576
Smiles - OC[C@H]([C@H]([C@@H]1O)O)O[C@@]1(CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H](CO[C@H]([C@@H]([C@H]2O)O)O[C@H](CO[C@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H]1O
| Property Value | |
| Mol Name | Stachyose |
| Molweight | 666.576 |
| Monoisotopic Mass | 666.221865 |
| Clogp | -8.2844 |
| Clogs | 1.282 |
| H Acceptors | 21 |
| H Donors | 14 |
| Total Surface Area | 422.61 |
| Relative Psa | 0.59961 |
| Polar Surface Area | 347.83 |
| Druglikeness | -6.7861 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.46667 |
| Molecular Flexibility | 0.43763 |
| Molecular Complexity | 0.96969 |
| Fragments | 1 |
| Non H Atoms | 45 |
| Non Ch Atoms | 21 |
| Electronegative Atoms | 21 |
| Stereo Centers | 19 |
| Rotatable Bonds | 11 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Sp3 Atoms | 45 |
| Smiles | OC[C@H]([C@H]([C@@H]1O)O)O[C@@]1(CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H](CO[C@H]([C@@H]([C@H]2O)O)O[C@H](CO[C@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H]1O |
| InChIKey | InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7+,8-,9-,10-,11-,12+,1 |
| InChI | UQZIYBXSHAGNOE-OKMWUNQPSA-N |
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1 - Stachyose
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1 - Stachyose
2 - Stachyose
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