Glycoside
GD019682
Name:
BILIRUBIN MONOGLUCURONIDEFormula:
C39H44O12N4Smiles:
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]3OC(C(=O)O)[C@H](O)C(O)C3O)c(CCC(=O)O)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)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.36 |
| AlogP: | 1.88 | Num_rotatable_bonds: | 14 |
| MolWt: | 760.8 | Num_heavy_atoms: | 55 |
| TPSA: | 260.6 | 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 |
