Glycoside
GD135909
Name:
malvidin 3-glucoside-5-(6'''-malonyl-2'''-sulfatoglucoside)Formula:
C32H39O23SSmiles:
COc1cc(C2Oc3cc(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4OS(=O)(=O)O)c3C=C2OC2OC(C[OH2+])C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)CC(=O)O.COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(OC)c1O.O=S(=O)(O)OSugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.5 |
| AlogP: | -2.83 | Num_rotatable_bonds: | 14 |
| MolWt: | 823.71 | Num_heavy_atoms: | 56 |
| TPSA: | 356.32 | NumAromaticRings: | 2 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
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 |
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 |
