Glycoside
GD127369
Name:
Chenodeoxycholoyl-CoaFormula:
C45H74O19N7P3SSmiles:
CC(CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12CAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.82 |
| AlogP: | 4.75 | Num_rotatable_bonds: | 23 |
| MolWt: | 1142.11 | Num_heavy_atoms: | 75 |
| TPSA: | 411.07 | NumAromaticRings: | 2 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD51584
Formula: C36H64O13N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C| HBA: | 15 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.92 |
| AlogP: | 6.22 | Num_rotatable_bonds: | 18 |
| MolWt: | 826.92 | Num_heavy_atoms: | 54 |
| TPSA: | 245.23 | NumAromaticRings: | 0 |
