Glycoside
GD118827
Name:
{[6-({3-acetamido-2-[(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy]-5-hydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acidFormula:
C22H40O22N2S2Smiles:
CC(O)=NC(CO)C(OC1OC(COS(=O)(=O)O)C(O)C(OC2OC(COS(=O)(=O)O)C(O)C(O)C2O)C1N=C(C)O)C(O)C(O)COAglycone:
CC(O)=NCCO.COS(=O)(=O)O.COS(=O)(=O)OSugarmoiety:
CC(O)=NC1C(OC(O)C(O)C(O)CO)OC(O)C(O)C1OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 2 |
| HBD: | 12 | FractionCSP3: | 0.91 |
| AlogP: | -6.31 | Num_rotatable_bonds: | 17 |
| MolWt: | 748.69 | Num_heavy_atoms: | 48 |
| TPSA: | 391.14 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD45321
Formula: C4H9O2N
Smiles:
CC(O)=NCCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.75 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 2 |
| MolWt: | 103.12 | Num_heavy_atoms: | 7 |
| TPSA: | 52.82 | NumAromaticRings: | 0 |
