Glycoside
GD141819
Name:
delphinidin 3-neohesperidoside-7-(6-malonylglucoside)Formula:
C36H45O24Smiles:
CC1OC(OC2C(OC3=Cc4c(O)cc(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc4OC3c3cc(O)c(O)c(O)c3)OC(C[OH2+])C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)OC(C[OH2+])C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 15 | FractionCSP3: | 0.56 |
| AlogP: | -4.41 | Num_rotatable_bonds: | 12 |
| MolWt: | 861.73 | Num_heavy_atoms: | 60 |
| TPSA: | 393.87 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD45104
Formula: C15H12O7
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.25 | Num_rotatable_bonds: | 1 |
| MolWt: | 304.25 | Num_heavy_atoms: | 22 |
| TPSA: | 130.61 | NumAromaticRings: | 2 |
