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3DMET: B05182 |
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Universal description |
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| Entry | B05182 |
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| Name | Lauroyl-KDO2-lipid IV(A) |
| Formula | C96H176N2O38P2 |
| Weight | 2027.1376 |
| Canonical SMILES | CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[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](OC(=O)CC(O)CCCCCCCCCCC)[C@H]2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC |
| InChI | 1/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66?,67?,68?,69?,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/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:C06251. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 2028.387956 |
| LogP(o/w) | 13.79974 |
| SlogP | 8.5436 |
| LogS | -25.0024 |
| SMR | 50.1908 |
| TPSA (A2) | 632.36 |
| Number of rings | 4 |
| Number of atoms | 314 |
| Chiral atoms | 24 |
| H-bond acceptor | 35 |
| H-bond donor | 23 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 138 |
| Number of bonds | 317 |
| Single bonds | 310 |
| Rotatable single bonds | 81 |
| Double bonds | 7 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 1951.5 |
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| ASA (A2) | 2887.26651 |
| VSA (A2) | 2217.612783 |
| Density | 1.039399415 |
| Diameter | 39 |
| Dipole (debye) | 1.669111557 |
| Globularity | 0.1760690941 |
| Potential energy (kcal/mol) | -30.20115473 |
| angle bend energy | 56.59525217 |
| electrostatic energy | -212.3881521 |
| non-bond energy | -25.90722262 |
| out-of-plane energy | 0.3375103849 |
| solvation energy | 184.107811 |
| bond stretch-bend energy | 0.9914293286 |
| torsion energy | -85.50264984 |
| Van del Waals energy | 186.4809295 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |