Glycoside
GD117269
Name:
malvidin 3-o-(6-o-(3-hydroxy-3-methylglutaryl)-beta-glucopyranosideFormula:
C29H34O16Smiles:
COc1cc(C2=C(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C3O)C=C3C(O)=CC(O)=CC3O2)cc(OC)c1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3O2)cc(OC)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.45 |
| AlogP: | 0.28 | Num_rotatable_bonds: | 11 |
| MolWt: | 638.58 | Num_heavy_atoms: | 45 |
| TPSA: | 251.36 | NumAromaticRings: | 1 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD45724
Formula: C17H16O7
Smiles:
COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3O2)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.18 |
| AlogP: | 2.86 | Num_rotatable_bonds: | 3 |
| MolWt: | 332.31 | Num_heavy_atoms: | 24 |
| TPSA: | 108.61 | NumAromaticRings: | 1 |
