Glycoside
GD134241
Name:
pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)Formula:
C40H47O22Smiles:
O=C(OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(OC2OC(CO)C(O)C(O)C2O)=C3)C(O)C(O)C1O)c1ccc(OC2OC(C[OH2+])C(O)C(O)C2O)cc1Aglycone:
COC(=O)c1ccc(O)cc1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.47 |
| AlogP: | -3.66 | Num_rotatable_bonds: | 12 |
| MolWt: | 879.79 | Num_heavy_atoms: | 62 |
| TPSA: | 356.57 | NumAromaticRings: | 3 |
Unique Aglycone
AD00517
Formula: C8H8O3
Smiles:
COC(=O)c1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD24597
Formula: C15H12O5
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.07 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 1 |
| MolWt: | 272.26 | Num_heavy_atoms: | 20 |
| TPSA: | 90.15 | NumAromaticRings: | 2 |
