Glycoside
GD038705
Name:
acetoacetyl-coenzyme aFormula:
C25H40O18N7P3SSmiles:
CC(=O)CC(=O)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)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(C)=O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.64 |
| AlogP: | -1.36 | Num_rotatable_bonds: | 21 |
| MolWt: | 851.62 | Num_heavy_atoms: | 54 |
| TPSA: | 380.7 | 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 |
AD24110
Formula: C16H30O12N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(C)=O| HBA: | 14 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.75 |
| AlogP: | 0.12 | Num_rotatable_bonds: | 16 |
| MolWt: | 536.43 | Num_heavy_atoms: | 33 |
| TPSA: | 214.86 | NumAromaticRings: | 0 |
