Glycoside
GD136570
Name:
cyanidin 3-(4''-malonyl-2''-glucuronosylglucoside)Formula:
C30H33O20Smiles:
O=C(O)CC(=O)OC1C(C[OH2+])OC(OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1OAglycone:
O=C(O)CC(=O)O.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
O=C(O)C1OC(OC2C(O)OC(C[OH2+])C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.43 |
| AlogP: | -2.53 | Num_rotatable_bonds: | 10 |
| MolWt: | 713.57 | Num_heavy_atoms: | 50 |
| TPSA: | 331.79 | NumAromaticRings: | 2 |
Unique Aglycone
AD13454
Formula: C3H4O4
Smiles:
O=C(O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 2 |
| MolWt: | 104.06 | Num_heavy_atoms: | 7 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD44975
Formula: C15H12O6
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.54 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.25 | Num_heavy_atoms: | 21 |
| TPSA: | 110.38 | NumAromaticRings: | 2 |
