L0W
Summary
| Name: | lipopolysaccharide fragment |
| Formula: | C95 H182 N2 O25 P2 |
| Formal charge: | 0 |
| Formula weight: | 1814.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R})-3-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(methoxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxy-3-oxidanyl-propan-2-yl]oxy-2-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-3-phosphonooxy-propyl] (3~{R})-3-oxidanyltetradecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C95H182N2O25P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-88(104)117-81(67-61-55-49-43-36-30-24-18-12-5)73-90(106)120-93-91(97-86(102)72-80(66-60-54-48-42-35-29-23-17-11-4)116-87(103)68-62-56-50-44-37-31-25-19-13-6)95(119-84(77-113-7)92(93)121-123(107,108)109)115-75-82(74-98)118-94(122-124(110,111)112)83(96-85(101)70-78(99)64-58-52-46-40-33-27-21-15-9-2)76-114-89(105)71-79(100)65-59-53-47-41-34-28-22-16-10-3/h78-84,91-95,98-100H,8-77H2,1-7H3,(H,96,101)(H,97,102)(H2,107,108,109)(H2,110,111,112)/t78-,79-,80-,81-,82+,83-,84-,91-,92-,93-,94-,95-/m1/s1 |
| InChIKey | InChI | 1.03 | WFPYFXOOZWPZCO-PICFCIIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H](CO)O[C@H](O[P](O)(O)=O)[C@@H](COC(=O)C[C@H](O)CCCCCCCCCCC)NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@H](COC)[C@H]1O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH](CO)O[CH](O[P](O)(O)=O)[CH](COC(=O)C[CH](O)CCCCCCCCCCC)NC(=O)C[CH](O)CCCCCCCCCCC)O[CH](COC)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)COC)OC[C@H](CO)O[C@@H]([C@@H](COC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC)OCC(CO)OC(C(COC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(CCCCCCCCCCC)O)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC |
