Glycoside
GD116252
Name:
5-Methylhex-4-Enoyl-CoaFormula:
C28H46O17N7P3SSmiles:
CC(C)=CCCC(=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:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CCC=C(C)C.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.64 |
| AlogP: | 2.09 | Num_rotatable_bonds: | 22 |
| MolWt: | 877.7 | Num_heavy_atoms: | 56 |
| TPSA: | 370.61 | 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 |
AD46130
Formula: C19H36O11N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CCC=C(C)C| HBA: | 13 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.74 |
| AlogP: | 3.56 | Num_rotatable_bonds: | 17 |
| MolWt: | 562.52 | Num_heavy_atoms: | 35 |
| TPSA: | 204.77 | NumAromaticRings: | 0 |
