Glycoside
GD039637
Name:
5-mercaptoethanol-2-decenoyl-coenzyme aFormula:
C33H55O18N7P3S2Smiles:
CCCCC[C@H](CC=CC(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H]([n+]2c[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)SCC=OAglycone:
CCCCCC(CC=CC(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)SCC=O.Nc1ncnc2[nH+]c[nH]c12.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.67 |
| AlogP: | 0.91 | Num_rotatable_bonds: | 30 |
| MolWt: | 994.89 | Num_heavy_atoms: | 63 |
| TPSA: | 382.55 | 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 |
AD24481
Formula: C24H44O12N2P2S2
Smiles:
CCCCCC(CC=CC(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)SCC=O| HBA: | 14 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.75 |
| AlogP: | 2.96 | Num_rotatable_bonds: | 25 |
| MolWt: | 678.7 | Num_heavy_atoms: | 42 |
| TPSA: | 214.86 | NumAromaticRings: | 0 |
AD24482
Formula: C5H6N5
Smiles:
Nc1ncnc2[nH+]c[nH]c12| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 136.14 | Num_heavy_atoms: | 10 |
| TPSA: | 81.73 | NumAromaticRings: | 2 |
