Glycoside
GD014917
Name:
TETRAGALACTURONIC ACID HYDROXYMETHYLESTERFormula:
C29H44O28Smiles:
CCOC(=O)[C@@H]1O[C@H](O[C@@H]2[C@H](C(=O)OCO)O[C@H](O[C@@H]3[C@H](C(=O)OCO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)OCO)[C@H](O)[C@H](O)[C@H]1OAglycone:
CCOC=O.O=COCO.O=COCO.O=COCOSugarmoiety:
OC1OC(OC2C(O)OC(OC3C(O)OC(OC4C(O)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 4 |
| HBD: | 13 | FractionCSP3: | 0.86 |
| AlogP: | -10.68 | Num_rotatable_bonds: | 14 |
| MolWt: | 840.64 | Num_heavy_atoms: | 57 |
| TPSA: | 432.8 | NumAromaticRings: | 0 |
Unique Aglycone
AD10917
Formula: C3H6O2
Smiles:
CCOC=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 2 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD10918
Formula: C2H4O3
Smiles:
O=COCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.89 | Num_rotatable_bonds: | 2 |
| MolWt: | 76.05 | Num_heavy_atoms: | 5 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
