| Entry |
B01177 |
| Name |
UDP-glucuronate; UDPglucuronate; UDP-D-glucuronate; UDP-alpha-D-glucuronate |
| Formula |
C15H22N2O18P2 |
| Weight |
580.034 |
| Canonical SMILES |
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](=O)([OH-])O[P@@](=O)([OH-])O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[OH-])n3ccc(=O)[nH]c3=O |
| InChI |
1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-24,27,29H,3H2,(H,16,18,26)/q-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 |
| COMPOUND |
C00167 |
|
| Formal charge |
-3
|
| Weight |
577.261
|
| LogP(o/w) |
-6.482
|
| SlogP |
-9.0977
|
| LogS |
0.24409
|
| SMR |
9.88427
|
| TPSA (A2) |
305.12
|
| Number of rings |
3
|
| Number of atoms |
56
|
| Chiral atoms |
11
|
| H-bond acceptor |
11
|
| H-bond donor |
6
|
| Acidic atoms |
6
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
37
|
| Number of bonds |
58
|
| Single bonds |
54
|
| Rotatable single bonds |
9
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
411.625
|
| ASA (A2) |
760.972
|
| VSA (A2) |
477.362
|
| Density |
1.40974
|
| Diameter |
18
|
| Dipole (debye) |
0
|
| Globularity |
0.033934
|
| Potential energy (kcal/mol) |
-29.8318
|
| angle bend energy |
69.5133
|
| electrostatic energy |
-210.544
|
| non-bond energy |
-159.679
|
| out-of-plane energy |
0.0238845
|
| solvation energy |
-510.187
|
| bond stretch-bend energy |
-0.848148
|
| torsion energy |
37.2081
|
| Van del Waals energy |
50.8655
|
|
