NKR
Summary
| Name: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate |
| Synonyms: | 22:6 LPA 1-docosahexaenoyl-lysophosphatidic acid |
| Formula: | C25 H39 O7 P |
| Formal charge: | 0 |
| Formula weight: | 482.547 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate |
| OpenEye OEToolkits | 1.7.0 | [(2R)-2-hydroxy-3-phosphonooxy-propyl] (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC(O)COC(=O)CC\C=C/C/C=C/C/C=C/C\C=C/C\C=C/C\C=C/CC)(O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC/C=C\C\C=C/C/C=C\C\C=C\C\C=C\C\C=C/CCC(=O)OC[C@@H](O)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[CH](O)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC/C=C\C/C=C\C/C=C\C/C=C/C/C=C/C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,15-16,18-19,24,26H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12+,16-15+,19-18-/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | UWHSPTWBPTXYMF-WTFJZYGXSA-N |
