Glycoside
GD122976
Name:
cyanidin 7-(3-glucosyl-6-malonylglucoside)-4'-glucosideFormula:
C36H45O24Smiles:
O=C(O)CC(=O)OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(OC4OC(C[OH2+])C(O)C(O)C4O)c(O)c2)C(O)=C3)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OAglycone:
COC(=O)CC(=O)O.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 15 | FractionCSP3: | 0.56 |
| AlogP: | -4.93 | Num_rotatable_bonds: | 13 |
| 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 |
AD44975
Formula: C15H12O6
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.54 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.25 | Num_heavy_atoms: | 21 |
| TPSA: | 110.38 | NumAromaticRings: | 2 |
