 |
3DMET: B05687 |
 |
|
Universal description |
|---|
| Entry | B05687 |
|---|---|
| Name | UDP-N-acetyl-D-galactosaminuronic acid |
| Formula | C17H25N3O18P2 |
| Weight | 621.0608 |
| Canonical SMILES | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc(=O)[nH]c3=O)C(=O)O |
| InChI | 1/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11-,12-,13+,14-,16?/m1/s1 |
|
2D and 3D structures/descriptors |
|---|
| 2D Structure of KEGG |
|---|
 Link to COMPOUND:C13952. |
| 3D structure (visualized by Jmol) |
|---|
2D descriptors
3D descriptors
| Formal charge | 0 |
|---|---|
| Weight | 621.337989 |
| LogP(o/w) | -6.556 |
| SlogP | -6.3552 |
| LogS | 0.26511 |
| SMR | 11.7507 |
| TPSA (A2) | 317.48 |
| Number of rings | 3 |
| Number of atoms | 65 |
| Chiral atoms | 11 |
| H-bond acceptor | 17 |
| H-bond donor | 12 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 40 |
| Number of bonds | 67 |
| Single bonds | 62 |
| Rotatable single bonds | 10 |
| Double bonds | 5 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 448.75 |
|---|---|
| ASA (A2) | 800.6448166 |
| VSA (A2) | 513.0388621 |
| Density | 1.384597191 |
| Diameter | 18 |
| Dipole (debye) | 1.712732323 |
| Globularity | 0.08417934579 |
| Potential energy (kcal/mol) | -107.6769397 |
| angle bend energy | 30.62435708 |
| electrostatic energy | -205.4138237 |
| non-bond energy | -147.7153352 |
| out-of-plane energy | 0.1750812798 |
| solvation energy | 60.4713701 |
| bond stretch-bend energy | -0.5142363226 |
| torsion energy | 2.786227877 |
| Van del Waals energy | 57.69848849 |
Three-dimensionalizing operation
| converted by | CORINA |
|---|---|
| confirmed by | InChI |
| judged as | Undefined chiral atoms |