Glycoside
GD116120
Name:
cyanidin 3-o-(3''-o-glucosyl-6''-o-methylmalonyl-beta-glucopyranoside)Formula:
C31H37O19Smiles:
COC(=O)CC(=O)OCC1OC(OC2=C(c3ccc(O)c(O)c3)OC3C=C(O)C=C(O)C3=C2)C(O)C(OC2OC(C[OH2+])C(O)C(O)C2O)C1OAglycone:
COC(=O)CC(=O)OC.OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(OC2OC(C[OH2+])C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.48 |
| AlogP: | -2.52 | Num_rotatable_bonds: | 10 |
| MolWt: | 713.62 | Num_heavy_atoms: | 50 |
| TPSA: | 303.72 | NumAromaticRings: | 1 |
Unique Aglycone
AD21942
Formula: C5H8O4
Smiles:
COC(=O)CC(=O)OC| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.6 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 132.12 | Num_heavy_atoms: | 9 |
| TPSA: | 52.6 | NumAromaticRings: | 0 |
AD44954
Formula: C15H12O6
Smiles:
OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.25 | Num_heavy_atoms: | 21 |
| TPSA: | 110.38 | NumAromaticRings: | 1 |
