A1EJM
Summary
| Name: | 1-[(~{Z})-octadec-9-enoyl]oxy-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic acid |
| Formula: | C22 H37 N O7 S |
| Formal charge: | 0 |
| Formula weight: | 459.597 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(~{Z})-octadec-9-enoyl]oxy-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29)/b10-9- |
| InChIKey | InChI | 1.06 | LFZDKQJJMZRWMV-KTKRTIGZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC\C=C/CCCCCCCC(=O)ON1C(=O)CC(C1=O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCC(=O)ON1C(=O)CC(C1=O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC=CCCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O |
