Glycoside
GD032606
Name:
MANGIFERIN HEPTASULFATEFormula:
C19H18O32S7Smiles:
O=c1c2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc2oc2cc(OS(=O)(=O)O)c([C@@H]3O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)c(O)c12Aglycone:
COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=c1c2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc2oc2cc(OS(=O)(=O)O)cc(O)c12Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.32 |
| AlogP: | -2.98 | Num_rotatable_bonds: | 16 |
| MolWt: | 982.79 | Num_heavy_atoms: | 58 |
| TPSA: | 504.87 | NumAromaticRings: | 3 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD20888
Formula: C13H8O15S3
Smiles:
O=c1c2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc2oc2cc(OS(=O)(=O)O)cc(O)c12| HBA: | 15 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.2 | Num_rotatable_bonds: | 6 |
| MolWt: | 500.39 | Num_heavy_atoms: | 31 |
| TPSA: | 241.24 | NumAromaticRings: | 3 |
