Glycoside
GD155465
Name:
N-Propionyl-Desacetyl-Mycothiol-BimaneFormula:
C28H42O14N4SSmiles:
CCC(O)=NC(CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(O)=NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1OAglycone:
CCC(O)=NC(CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(=N)O.OC1C(O)C(O)C(O)C(O)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.71 |
| AlogP: | -3.94 | Num_rotatable_bonds: | 11 |
| MolWt: | 690.73 | Num_heavy_atoms: | 47 |
| TPSA: | 288.44 | NumAromaticRings: | 2 |
Unique Aglycone
AD00421
Formula: C6H12O6
Smiles:
OC1C(O)C(O)C(O)C(O)C1O| HBA: | 6 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 1.0 |
| AlogP: | -3.83 | Num_rotatable_bonds: | 0 |
| MolWt: | 180.16 | Num_heavy_atoms: | 12 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
AD61671
Formula: C16H22O4N4S
Smiles:
CCC(O)=NC(CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(=N)O| HBA: | 8 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | 1.63 | Num_rotatable_bonds: | 7 |
| MolWt: | 366.44 | Num_heavy_atoms: | 25 |
| TPSA: | 119.63 | NumAromaticRings: | 2 |
