Glycoside
GD133583
Name:
pelargonidin 3,5-di-(6-acetylglucoside)Formula:
C31H37O17Smiles:
CC(=O)OCC1OC(OC2=Cc3c(cc(O)cc3OC3OC(COC(C)=[OH+])C(O)C(O)C3O)OC2c2ccc(O)cc2)C(O)C(O)C1OAglycone:
COC(C)=O.COC(C)=[OH+].OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.48 |
| AlogP: | -1.32 | Num_rotatable_bonds: | 9 |
| MolWt: | 681.62 | Num_heavy_atoms: | 48 |
| TPSA: | 264.92 | NumAromaticRings: | 2 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD24597
Formula: C15H12O5
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.07 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 1 |
| MolWt: | 272.26 | Num_heavy_atoms: | 20 |
| TPSA: | 90.15 | NumAromaticRings: | 2 |
AD45808
Formula: C3H7O2
Smiles:
COC(C)=[OH+]| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 0.16 | Num_rotatable_bonds: | 0 |
| MolWt: | 75.09 | Num_heavy_atoms: | 5 |
| TPSA: | 30.63 | NumAromaticRings: | 0 |
