Glycoside
GD149905
Name:
delphinidin 3-(6''-malonylglucoside)-5-malonylglucosideFormula:
C33H37O23Smiles:
O=C(O)CC(=O)OCC1OC(OC2=Cc3c(cc([OH2+])cc3OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)OC2c2cc(O)c(O)c(O)c2)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.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(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 13 | FractionCSP3: | 0.45 |
| AlogP: | -3.24 | Num_rotatable_bonds: | 13 |
| MolWt: | 801.64 | Num_heavy_atoms: | 56 |
| TPSA: | 378.32 | 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 |
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 |
