Glycoside
GD039075
Name:
feruloyl coenzyme aFormula:
C31H44O20N7P3SSmiles:
COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc(O)c1OAglycone:
COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)cc(O)c1O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.48 |
| AlogP: | -0.2 | Num_rotatable_bonds: | 22 |
| MolWt: | 959.71 | Num_heavy_atoms: | 62 |
| TPSA: | 413.32 | NumAromaticRings: | 3 |
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 |
AD24267
Formula: C22H34O14N2P2S
Smiles:
COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)cc(O)c1O| HBA: | 16 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.5 |
| AlogP: | 1.27 | Num_rotatable_bonds: | 17 |
| MolWt: | 644.53 | Num_heavy_atoms: | 41 |
| TPSA: | 247.48 | NumAromaticRings: | 1 |
