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3DMET: B05149 |
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Universal description |
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| Entry | B05149 |
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| Name | Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A); KDO2-lipid IV(A) |
| Formula | C84H154N2O37P2 |
| Weight | 1844.9706 |
| Canonical SMILES | CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(=O)O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(=O)O)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC |
| InChI | 1/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55?,56?,57?,58?,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 |
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2D and 3D structures/descriptors |
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| 2D Structure of KEGG |
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 Link to COMPOUND:C06025. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 1846.08096 |
| LogP(o/w) | 8.75774 |
| SlogP | 4.0718 |
| LogS | -19.54558 |
| SMR | 44.61908 |
| TPSA (A2) | 626.29 |
| Number of rings | 4 |
| Number of atoms | 279 |
| Chiral atoms | 24 |
| H-bond acceptor | 35 |
| H-bond donor | 24 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 125 |
| Number of bonds | 282 |
| Single bonds | 276 |
| Rotatable single bonds | 70 |
| Double bonds | 6 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 1734.625 |
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| ASA (A2) | 2490.671602 |
| VSA (A2) | 1960.191685 |
| Density | 1.064253635 |
| Diameter | 38 |
| Dipole (debye) | 1.945129172 |
| Globularity | 0.04688019414 |
| Potential energy (kcal/mol) | -29.72348072 |
| angle bend energy | 52.7697686 |
| electrostatic energy | -211.992902 |
| non-bond energy | -40.58972547 |
| out-of-plane energy | 0.08291031047 |
| solvation energy | 111.8254399 |
| bond stretch-bend energy | 0.9436319753 |
| torsion energy | -67.12060401 |
| Van del Waals energy | 171.4031765 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |