Glycoside
GD127433
Name:
malvidin 3-o-(6-o-(4-o-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside)-5-o-(6-o-malonyl-beta-glucopyranoside)Formula:
C41H51O27Smiles:
COc1cc(C2Oc3cc([OH2+])cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)c3C=C2OC2OC(COC3OC(C)C(OC(=O)CC(=O)O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)CC(=O)O.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)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.56 |
| AlogP: | -3.78 | Num_rotatable_bonds: | 17 |
| MolWt: | 975.83 | Num_heavy_atoms: | 68 |
| TPSA: | 415.24 | 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 |
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 |
