Glycoside
GD012899
Name:
BETACYANINFormula:
C24H26O13N2Smiles:
O=C(O)C1=CC(=CC=[N+]2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)O)N1Aglycone:
O=C(O)C1=CC(=CC=[N+]2c3cc(O)c(O)cc3CC2C(=O)[O-])CC(C(=O)O)N1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.42 |
| AlogP: | -3.7 | Num_rotatable_bonds: | 7 |
| MolWt: | 550.47 | Num_heavy_atoms: | 39 |
| TPSA: | 249.38 | NumAromaticRings: | 1 |
Unique Aglycone
AD09687
Formula: C18H16O8N2
Smiles:
O=C(O)C1=CC(=CC=[N+]2c3cc(O)c(O)cc3CC2C(=O)[O-])CC(C(=O)O)N1| HBA: | 10 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.22 |
| AlogP: | -1.17 | Num_rotatable_bonds: | 4 |
| MolWt: | 388.33 | Num_heavy_atoms: | 28 |
| TPSA: | 170.23 | NumAromaticRings: | 1 |
