Glycoside
GD155018
Name:
Simonic Acid BFormula:
C46H82O23Smiles:
CCCCCC(CCCCCCCCCC(=O)O)OC1OC(C)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C1OAglycone:
CCCCCC(O)CCCCCCCCCC(=O)OSugarmoiety:
CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(O)OC(C)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.98 |
| AlogP: | -1.22 | Num_rotatable_bonds: | 24 |
| MolWt: | 1003.14 | Num_heavy_atoms: | 69 |
| TPSA: | 352.13 | NumAromaticRings: | 0 |
Unique Aglycone
AD02342
Formula: C16H32O3
Smiles:
CCCCCC(O)CCCCCCCCCC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.94 |
| AlogP: | 4.52 | Num_rotatable_bonds: | 14 |
| MolWt: | 272.43 | Num_heavy_atoms: | 19 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
Sugarmoiety
SD01472
CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(O)OC(C)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O