| Molecule Type | sugar |
| Residue Name (RNME) | L40W |
| Formula | C41H48O43 |
| IUPAC InChI Key | IWJGKEKZNVHQMP-ADPSXLDESA-N |
| IUPAC InChI | InChI=1S/C41H56O43/c42-1-2(43)22(30(61)62)79-36(8(1)49)74-17-4(45)10(51)38(81-24(17)32(65)66)76-19-6(47)12(53)40(83-26(19)34(69)70)78-21-7(48)13(54)41(84-27(21)35(71)72)77-20-5(46)11(52)39(82-25(20)33(67)68)75-18-3(44)9(50)37(80-23(18)31(63)64)73-16(14(55)28(57)58)15(56)29(59)60/h1-27,36-56H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t1-,2+,3-,4+,5+,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+,26+,27+,36-,37-,38-,39-,40-,41-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [O-]C(=O)[C@H]([C@H]([C@@H](C(=O)[O-])O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@H]([C@@H]1O)O)O)O |
| Number of atoms | 132 |
| Net Charge | -8 |
| Forcefield | multiple |
| Molecule ID | 559346 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 12:47:09 (hh:mm:ss) |
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