VPY
Summary
| Name: | S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate |
| Formula: | C23 H38 O3 S |
| Formal charge: | 0 |
| Formula weight: | 394.611 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate |
| OpenEye OEToolkits | 2.0.7 | ~{S}-[(2~{R})-2,3-bis(oxidanyl)propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S(C(=O)CCC[C@H]=CC[C@H]=CCC=[C@H]C[C@H]=[C@H]CCCCC)CC(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | UUOPRYPOAXYNLX-NZRYSPDRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC\C=C/C\C=C/C/C=C\C\C=C/CCCC(=O)SC[C@H](O)CO |
| SMILES | CACTVS | 3.385 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)SC[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SC[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCC(CO)O |
