Glycoside
GD147849
Name:
petunidin 3,7-di-(6-malonylglucoside)Formula:
C34H39O23Smiles:
COc1cc(C2Oc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc([OH2+])c3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)cc(O)c1OAglycone:
COC(=O)CC(=O)O.COC(=O)CC(=O)O.COc1cc(C2Oc3cc(O)cc([OH2+])c3C=C2O)cc(O)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.47 |
| AlogP: | -2.93 | Num_rotatable_bonds: | 14 |
| MolWt: | 815.66 | Num_heavy_atoms: | 57 |
| TPSA: | 367.32 | 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 |
AD59189
Formula: C16H15O7
Smiles:
COc1cc(C2Oc3cc(O)cc([OH2+])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 |
