| PDB CCD ID: | 6TO |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C16 H16 O7 |
| InChI: | InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1 |
| InChIKey: | LKLFKFQUYFROPV-ADMZAUMBSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.5 | c1cc(ccc1/C=C/C(=O)O[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)O)O | | OpenEye OEToolkits 2.0.5 | c1cc(ccc1C=CC(=O)OC2C=C(CC(C2O)O)C(=O)O)O | | CACTVS 3.385 | O[C@@H]1CC(=C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O)C(O)=O | | CACTVS 3.385 | O[CH]1CC(=C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O |
|
| Name: | (3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid |
| ZINC: | ZINC000086008815 |
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