Glycoside
GD115279
Name:
pelargonidin 3-(6-(malonyl)glucoside)-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)Formula:
C43H49O25Smiles:
O=C(O)CC(=O)OCC1OC(OC2=Cc3c(O)cc(OC4OC(COC(=O)c5ccc(OC6OC(C[OH2+])C(O)C(O)C6O)cc5)C(O)C(O)C4O)cc3OC2c2ccc(O)cc2)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.COC(=O)c1ccc(O)cc1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.47 |
| AlogP: | -3.63 | Num_rotatable_bonds: | 15 |
| MolWt: | 965.84 | Num_heavy_atoms: | 68 |
| TPSA: | 399.94 | NumAromaticRings: | 3 |
Unique Aglycone
AD00517
Formula: C8H8O3
Smiles:
COC(=O)c1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD24597
Formula: C15H12O5
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.07 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 1 |
| MolWt: | 272.26 | Num_heavy_atoms: | 20 |
| TPSA: | 90.15 | NumAromaticRings: | 2 |
