Glycoside
GD142609
Name:
Ganglioside Gd2 (D18:1/24:0)Formula:
C84H150O34N4Smiles:
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3N=C(C)O)C(OC3(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(CO)OC4(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O4)O3)C2O)C(O)C1O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCAglycone:
CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCSugarmoiety:
CC(O)=NC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 38 | RingCount: | 5 |
| HBD: | 22 | FractionCSP3: | 0.9 |
| AlogP: | 4.01 | Num_rotatable_bonds: | 62 |
| MolWt: | 1760.12 | Num_heavy_atoms: | 122 |
| TPSA: | 620.94 | NumAromaticRings: | 0 |
Unique Aglycone
AD44904
Formula: C22H36O17N2
Smiles:
CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO| HBA: | 19 | RingCount: | 2 |
| HBD: | 12 | FractionCSP3: | 0.82 |
| AlogP: | -5.02 | Num_rotatable_bonds: | 12 |
| MolWt: | 600.53 | Num_heavy_atoms: | 41 |
| TPSA: | 329.31 | NumAromaticRings: | 0 |
AD46411
Formula: C42H83O3N
Smiles:
CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.93 |
| AlogP: | 13.52 | Num_rotatable_bonds: | 38 |
| MolWt: | 650.13 | Num_heavy_atoms: | 46 |
| TPSA: | 73.05 | NumAromaticRings: | 0 |
