Glycoside
GD115214
Name:
petunidin 3-gentiotriosideFormula:
C34H45O22Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2OC2OC(COC3OC(COC4OC(C[OH2+])C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)cc(O)c1OAglycone:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(O)c1OSugarmoiety:
OC1OC(COC2OC(COC3OC(C[OH2+])C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 15 | FractionCSP3: | 0.59 |
| AlogP: | -4.81 | Num_rotatable_bonds: | 11 |
| MolWt: | 805.71 | Num_heavy_atoms: | 56 |
| TPSA: | 359.73 | NumAromaticRings: | 2 |
Unique Aglycone
AD45274
Formula: C16H14O7
Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(O)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.12 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 2 |
| MolWt: | 318.28 | Num_heavy_atoms: | 23 |
| TPSA: | 119.61 | NumAromaticRings: | 2 |
