Glycoside
GD039597
Name:
n''-(2-coenzyme a)-propanoyl-lysineFormula:
C30H52O19N9P3SSmiles:
C[C@@H](SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCCCC[C@@H](N)C(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)C(=O)NCCCCC(N)C(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 3 |
| HBD: | 14 | FractionCSP3: | 0.7 |
| AlogP: | -1.77 | Num_rotatable_bonds: | 27 |
| MolWt: | 967.78 | Num_heavy_atoms: | 62 |
| TPSA: | 438.98 | 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 |
AD24468
Formula: C21H42O13N4P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)C(=O)NCCCCC(N)C(=O)O| HBA: | 17 | RingCount: | 0 |
| HBD: | 9 | FractionCSP3: | 0.81 |
| AlogP: | -0.3 | Num_rotatable_bonds: | 22 |
| MolWt: | 652.6 | Num_heavy_atoms: | 41 |
| TPSA: | 273.14 | NumAromaticRings: | 0 |
