Glycoside
GD115186
Name:
11-Oxo-Ete-CoaFormula:
C41H64O18N7P3SSmiles:
CCCCCC=CC=CC(=O)CC=CCC=CCCCC(=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)OAglycone:
CCCCCC=CC=CC(=O)CC=CCC=CCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.59 |
| AlogP: | 5.67 | Num_rotatable_bonds: | 33 |
| MolWt: | 1067.98 | Num_heavy_atoms: | 70 |
| TPSA: | 387.68 | 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 |
AD45515
Formula: C32H54O12N2P2S
Smiles:
CCCCCC=CC=CC(=O)CC=CCC=CCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC| HBA: | 14 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.62 |
| AlogP: | 7.14 | Num_rotatable_bonds: | 28 |
| MolWt: | 752.8 | Num_heavy_atoms: | 49 |
| TPSA: | 221.84 | NumAromaticRings: | 0 |
