Glycoside
GD158106
Name:
malvidin 3-o-(6-o-(4-o-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside)-5-o-beta-glucopyranosideFormula:
C38H49O24Smiles:
COc1cc(C2Oc3cc(O)cc(OC4OC(C[OH2+])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:
COc1cc(C2Oc3cc(O)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(C[OH2+])C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.58 |
| AlogP: | -3.81 | Num_rotatable_bonds: | 14 |
| MolWt: | 889.79 | Num_heavy_atoms: | 62 |
| TPSA: | 371.87 | 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 |
AD45815
Formula: C17H16O7
Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.18 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 3 |
| MolWt: | 332.31 | Num_heavy_atoms: | 24 |
| TPSA: | 108.61 | NumAromaticRings: | 2 |
