Glycoside
GD156630
Name:
petunidin 3-(6''-malonylglucoside)Formula:
C25H27O15Smiles:
COc1cc(C2Oc3cc([OH2+])cc(O)c3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)cc(O)c1OAglycone:
COC(=O)CC(=O)O.COc1cc(C2Oc3cc([OH2+])cc(O)c3C=C2O)cc(O)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.36 |
| AlogP: | -0.43 | Num_rotatable_bonds: | 8 |
| MolWt: | 567.48 | Num_heavy_atoms: | 40 |
| TPSA: | 244.8 | 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 |
AD46387
Formula: C16H15O7
Smiles:
COc1cc(C2Oc3cc([OH2+])cc(O)c3C=C2O)cc(O)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.12 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 319.29 | Num_heavy_atoms: | 23 |
| TPSA: | 122.28 | NumAromaticRings: | 2 |
