Glycoside
GD117268
Name:
delphinidin 3-[2-(6-(feruloylglucoside)-6-feruloylglucoside]-5-(6-malonylglucoside)Formula:
C56H61O31Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(OC4=Cc5c(cc([OH2+])cc5OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)OC4c4cc(O)c(O)c(O)c4)OC(COC(=O)C=Cc4ccc(O)c(OC)c4)C(O)C3O)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)CC(=O)O.OC1=Cc2c(O)cc([OH2+])cc2OC1c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 31 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.39 |
| AlogP: | -1.48 | Num_rotatable_bonds: | 21 |
| MolWt: | 1230.07 | Num_heavy_atoms: | 87 |
| TPSA: | 485.16 | NumAromaticRings: | 4 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
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 |
AD45257
Formula: C15H13O7
Smiles:
OC1=Cc2c(O)cc([OH2+])cc2OC1c1cc(O)c(O)c(O)c1| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.98 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 133.28 | NumAromaticRings: | 2 |
