Glycoside
GD151667
Name:
malvidin 3-glucoside-5-(2''-sulfatoglucoside)Formula:
C29H37O20SSmiles:
COc1cc(C2Oc3cc(O)cc(OC4OC(CO)C(O)C(O)C4OS(=O)(=O)O)c3C=C2OC2OC(C[OH2+])C(O)C(O)C2O)cc(OC)c1OAglycone:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(OC)c1O.O=S(=O)(O)OSugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.52 |
| AlogP: | -2.86 | Num_rotatable_bonds: | 11 |
| MolWt: | 737.66 | Num_heavy_atoms: | 50 |
| TPSA: | 312.95 | 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 |
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 |
