J3U
Summary
| Name: | (6S,7R,9E)-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid |
| Formula: | C16 H20 O4 |
| Formal charge: | 0 |
| Formula weight: | 276.328 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h2,7-8,14-15,17-18H,1,9-13H2,(H,19,20)/b8-7+/t14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | JBBDMFIFQBMXHD-PEGRTIRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC=C |
| SMILES | CACTVS | 3.385 | O[CH](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CC#CC#C/C=C/C[C@H]([C@H](CCCCC(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CC#CC#CC=CCC(C(CCCCC(=O)O)O)O |
