KW0
Summary
| Name: | (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[(~{Z})-octadec-9-enoyl]oxy-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid |
| Formula: | C26 H50 N O9 P |
| Formal charge: | 0 |
| Formula weight: | 551.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[(~{Z})-octadec-9-enoyl]oxy-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H50NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)34-21-23(20-33-4-2)36-37(31,32)35-22-24(27)26(29)30/h11-12,23-24H,3-10,13-22,27H2,1-2H3,(H,29,30)(H,31,32)/b12-11-/t23-,24+/m1/s1 |
| InChIKey | InChI | 1.06 | GBVRPEHKCBAZPS-ZZKNSMQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COCC)O[P](O)(=O)OC[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCC(=O)OC[CH](COCC)O[P](O)(=O)OC[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCC)OP(=O)(O)OC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC=CCCCCCCCC(=O)OCC(COCC)OP(=O)(O)OCC(C(=O)O)N |
