UP0
Summary
| Name: | (1~{Z},3~{R},4~{S},7~{S},8~{Z})-8-ethylidene-4,7-bis(oxidanyl)-5-oxidanylidene-3-propyl-cyclononene-1,2-dicarboxylic acid |
| Formula: | C16 H22 O7 |
| Formal charge: | 0 |
| Formula weight: | 326.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{Z},3~{R},4~{S},7~{S},8~{Z})-8-ethylidene-4,7-bis(oxidanyl)-5-oxidanylidene-3-propyl-cyclononene-1,2-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H22O7/c1-3-5-9-13(16(22)23)10(15(20)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3,(H,20,21)(H,22,23)/b8-4-,13-10-/t9-,11+,14+/m1/s1 |
| InChIKey | InChI | 1.06 | YFQGJJCDYCWLSI-KRKAZGBPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H]/1[C@H](O)C(=O)C[C@H](O)\C(CC(=C/1C(O)=O)/C(O)=O)=C/C |
| SMILES | CACTVS | 3.385 | CCC[CH]1[CH](O)C(=O)C[CH](O)C(CC(=C1C(O)=O)C(O)=O)=CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@H]/1[C@@H](C(=O)C[C@@H](/C(=C\C)/C/C(=C1/C(=O)O)/C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1C(C(=O)CC(C(=CC)CC(=C1C(=O)O)C(=O)O)O)O |
