Glycoside
GD116514
Name:
cyanidin 3-(6''-malonyl-2''-glucuronosylglucoside)Formula:
C30H33O20Smiles:
O=C(O)CC(=O)OCC1OC(OC2=Cc3c(O)cc([OH2+])cc3OC2c2ccc(O)c(O)c2)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1OAglycone:
COC(=O)CC(=O)O.OC1=Cc2c(O)cc([OH2+])cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
O=C(O)C1OC(OC2C(O)OC(O)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
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 |
AD45250
Formula: C15H13O6
Smiles:
OC1=Cc2c(O)cc([OH2+])cc2OC1c1ccc(O)c(O)c1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.27 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.05 | NumAromaticRings: | 2 |
