Glycoside
GD147586
Name:
cyanidin 3,5-di-(6-malonylglucoside)Formula:
C33H37O22Smiles:
O=C(O)CC(=O)OCC1OC(OC2=Cc3c(cc([OH2+])cc3OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)OC2c2ccc(O)c(O)c2)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.COC(=O)CC(=O)O.OC1=Cc2c(O)cc([OH2+])cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.45 |
| AlogP: | -2.94 | Num_rotatable_bonds: | 13 |
| MolWt: | 785.64 | Num_heavy_atoms: | 55 |
| TPSA: | 358.09 | 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 |
