Glycoside
GD005304
Name:
BILIRUBIN GLUCURONIDEFormula:
C45H52O18N4Smiles:
C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)c(CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)c2C)NC1=OAglycone:
C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=OSugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.42 |
| AlogP: | -0.77 | Num_rotatable_bonds: | 16 |
| MolWt: | 936.92 | Num_heavy_atoms: | 67 |
| TPSA: | 356.82 | NumAromaticRings: | 2 |
Unique Aglycone
AD04528
Formula: C33H36O6N4
Smiles:
C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O| HBA: | 10 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.27 |
| AlogP: | 4.53 | Num_rotatable_bonds: | 12 |
| MolWt: | 584.67 | Num_heavy_atoms: | 43 |
| TPSA: | 164.38 | NumAromaticRings: | 2 |
