Glycoside
GD040128
Name:
sinapoyl coenzyme aFormula:
C32H44O20N7P3SSmiles:
COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C2(O)[C@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)C2(C)C)cc(OC)c1OAglycone:
COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C2(O)C(OP(=O)(O)OP(=O)(O)OC)C2(C)C)cc(OC)c1O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.5 |
| AlogP: | -0.15 | Num_rotatable_bonds: | 21 |
| MolWt: | 971.72 | Num_heavy_atoms: | 63 |
| TPSA: | 402.32 | 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 |
AD24673
Formula: C23H34O14N2P2S
Smiles:
COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C2(O)C(OP(=O)(O)OP(=O)(O)OC)C2(C)C)cc(OC)c1O| HBA: | 16 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.52 |
| AlogP: | 1.32 | Num_rotatable_bonds: | 16 |
| MolWt: | 656.54 | Num_heavy_atoms: | 42 |
| TPSA: | 236.48 | NumAromaticRings: | 1 |
