| Molecule Type | sugar |
| Residue Name (RNME) | IPF3 |
| Formula | C108H128O109 |
| IUPAC InChI Key | FOSLYLNBGVXQRD-QUUSPRIESA-N |
| IUPAC InChI | InChI=1S/C108H146O109/c109-1-2(110)55(73(146)147)201-92(21(1)129)185-39-4(112)23(131)94(203-57(39)75(150)151)187-41-6(114)25(133)96(205-59(41)77(154)155)189-43-8(116)27(135)98(207-61(43)79(158)159)191-45-10(118)29(137)100(209-63(45)81(162)163)193-47-12(120)31(139)102(211-65(47)83(166)167)195-49-14(122)33(141)104(213-67(49)85(170)171)197-51-16(124)35(143)106(215-69(51)87(174)175)199-53-18(126)37(145)108(217-71(53)89(178)179)200-54-19(127)36(144)107(216-72(54)90(180)181)198-52-17(125)34(142)105(214-70(52)88(176)177)196-50-15(123)32(140)103(212-68(50)86(172)173)194-48-13(121)30(138)101(210-66(48)84(168)169)192-46-11(119)28(136)99(208-64(46)82(164)165)190-44-9(117)26(134)97(206-62(44)80(160)161)188-42-7(115)24(132)95(204-60(42)78(156)157)186-40-5(113)22(130)93(202-58(40)76(152)153)184-38-3(111)20(128)91(182)183-56(38)74(148)149/h1-72,91-145,182H,(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)/t1-,2-,3+,4+,5+,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H]([C@H]([C@@H]1O[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[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)O |
| Number of atoms | 345 |
| Net Charge | -18 |
| Forcefield | multiple |
| Molecule ID | 553731 |
| 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 | 13:10:14 (hh:mm:ss) |
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