Glycoside
GD122257
Name:
pelargonidin 3-[2''-(2'''-trans-caffeoyl-beta-d-glucopyranosyl)-beta-d-galactopyranoside]Formula:
C36H39O18Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OC1C(OC2C(OC3=Cc4c(O)cc(O)cc4OC3c3ccc(O)cc3)OC(C[OH2+])C(O)C2O)OC(CO)C(O)C1OAglycone:
O=C(O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1Sugarmoiety:
OCC1OC(OC2C(O)OC(C[OH2+])C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.36 |
| AlogP: | -0.67 | Num_rotatable_bonds: | 10 |
| MolWt: | 759.69 | Num_heavy_atoms: | 54 |
| TPSA: | 297.65 | NumAromaticRings: | 3 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | 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 |
