Glycoside
GD135826
Name:
malvidin 3-o-(6-o-(4-o-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosideFormula:
C32H39O19Smiles:
COc1cc(C2Oc3cc([OH2+])cc(O)c3C=C2OC2OC(COC3OC(C)C(OC(=O)CC(=O)O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OAglycone:
COc1cc(C2Oc3cc([OH2+])cc(O)c3C=C2O)cc(OC)c1O.O=C(O)CC(=O)OSugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.5 |
| AlogP: | -1.28 | Num_rotatable_bonds: | 11 |
| MolWt: | 727.65 | Num_heavy_atoms: | 51 |
| TPSA: | 292.72 | 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 |
AD46609
Formula: C17H17O7
Smiles:
COc1cc(C2Oc3cc([OH2+])cc(O)c3C=C2O)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.18 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 333.32 | Num_heavy_atoms: | 24 |
| TPSA: | 111.28 | NumAromaticRings: | 2 |
