NKQ
Summary
| Name: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E,12Z,15Z)-octadeca-9,12,15-trienoate |
| Synonyms: | 18:3 LPA, 1-linolenoyl-lysophosphatidic acid |
| Formula: | C21 H37 O7 P |
| Formal charge: | 0 |
| Formula weight: | 432.488 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E,12Z,15Z)-octadeca-9,12,15-trienoate |
| OpenEye OEToolkits | 1.7.0 | [(2R)-2-hydroxy-3-phosphonooxy-propyl] (9E,12Z,15Z)-octadeca-9,12,15-trienoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC(O)COC(=O)CCCCCCC/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/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CCC=CCC=CCC=CCCCCCCCC(=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/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)/b4-3-,7-6-,10-9+/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | DVNZKWQUAXJYGB-ZGDPLQDRSA-N |
