Molecule Type | heteromolecule |
Residue Name (RNME) | HRUZ |
Formula | C45H74O10 |
IUPAC InChI Key | QUZHZFAQJATMCA-QAZQWDDOSA-N |
IUPAC InChI | InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 |
IUPAC Name | [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
Common Name | (2S)-3-(beta-D-Galactopyranosyloxy)-1,2-propanediyl(9Z,12Z,15Z,9'Z,12'Z,15'Z)bis(-9,12,15-octadecatrienoate) |
Canonical SMILES (Daylight) | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O |
Number of atoms | 129 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 19488 |
ChemSpider ID | 10197135 |
ChEMBL ID | 504351 |
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 | 0:53:25 (hh:mm:ss) |
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