Glycoside
GD116412
Name:
Quercetin 3-Glucuronide-3'-SulfateFormula:
C21H18O16SSmiles:
O=C(O)C1OC(Oc2c(-c3ccc(O)c(OS(=O)(=O)O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1OAglycone:
O=c1c(O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.24 |
| AlogP: | -0.97 | Num_rotatable_bonds: | 6 |
| MolWt: | 558.43 | Num_heavy_atoms: | 38 |
| TPSA: | 270.95 | NumAromaticRings: | 3 |
Unique Aglycone
AD45122
Formula: C15H10O10S
Smiles:
O=c1c(O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(O)cc(O)c12| HBA: | 10 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.0 |
| AlogP: | 1.46 | Num_rotatable_bonds: | 3 |
| MolWt: | 382.3 | Num_heavy_atoms: | 26 |
| TPSA: | 174.73 | NumAromaticRings: | 3 |
